Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/551927/Gau-1186.inp" -scrdir="/scratch/webmo-13362/551927/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1187. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Nov-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------ C6H5O2NCl(+1) ortho arenium nitration of chlorobenzene ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 Cl 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 N 1 B12 2 A11 3 D10 0 O 13 B13 1 A12 2 D11 0 O 13 B14 1 A13 2 D12 0 Variables: B1 1.47035 B2 1.36475 B3 1.41486 B4 1.46488 B5 1.4083 B6 1.0853 B7 1.1684 B8 1.6008 B9 1.08496 B10 1.08566 B11 1.10962 B12 1.59756 B13 1.21111 B14 1.21144 A1 120.36251 A2 119.4256 A3 125.46375 A4 113.52621 A5 119.85945 A6 122.19571 A7 117.86562 A8 121.15799 A9 117.98467 A10 107.03085 A11 111.7598 A12 115.18441 A13 115.46682 D1 4.3822 D2 0.37168 D3 -0.47129 D4 177.52701 D5 177.75687 D6 178.52979 D7 -177.59613 D8 173.01334 D9 111.88239 D10 -140.20147 D11 158.50411 D12 -24.19567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4704 estimate D2E/DX2 ! ! R2 R(1,6) 1.4777 estimate D2E/DX2 ! ! R3 R(1,12) 1.1096 estimate D2E/DX2 ! ! R4 R(1,13) 1.5976 estimate D2E/DX2 ! ! R5 R(2,3) 1.3648 estimate D2E/DX2 ! ! R6 R(2,11) 1.0857 estimate D2E/DX2 ! ! R7 R(3,4) 1.4149 estimate D2E/DX2 ! ! R8 R(3,10) 1.085 estimate D2E/DX2 ! ! R9 R(4,5) 1.4649 estimate D2E/DX2 ! ! R10 R(4,9) 1.6008 estimate D2E/DX2 ! ! R11 R(5,6) 1.4083 estimate D2E/DX2 ! ! R12 R(5,8) 1.1684 estimate D2E/DX2 ! ! R13 R(6,7) 1.0853 estimate D2E/DX2 ! ! R14 R(13,14) 1.2111 estimate D2E/DX2 ! ! R15 R(13,15) 1.2114 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.4763 estimate D2E/DX2 ! ! A2 A(2,1,12) 107.0308 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.7598 estimate D2E/DX2 ! ! A4 A(6,1,12) 107.2169 estimate D2E/DX2 ! ! A5 A(6,1,13) 112.0467 estimate D2E/DX2 ! ! A6 A(12,1,13) 99.4739 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.3625 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.9847 estimate D2E/DX2 ! ! A9 A(3,2,11) 121.6309 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.4256 estimate D2E/DX2 ! ! A11 A(2,3,10) 121.158 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.3872 estimate D2E/DX2 ! ! A13 A(3,4,5) 125.4638 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.8656 estimate D2E/DX2 ! ! A15 A(5,4,9) 116.6468 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.5262 estimate D2E/DX2 ! ! A17 A(4,5,8) 122.1957 estimate D2E/DX2 ! ! A18 A(6,5,8) 124.2524 estimate D2E/DX2 ! ! A19 A(1,6,5) 123.1588 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.9588 estimate D2E/DX2 ! ! A21 A(5,6,7) 119.8594 estimate D2E/DX2 ! ! A22 A(1,13,14) 115.1844 estimate D2E/DX2 ! ! A23 A(1,13,15) 115.4668 estimate D2E/DX2 ! ! A24 A(14,13,15) 129.2816 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -8.663 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 173.0133 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 111.8824 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -66.4412 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -140.2015 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 41.4749 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 8.7921 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -172.9565 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -111.656 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 66.5954 estimate D2E/DX2 ! ! D11 D(13,1,6,5) 140.2001 estimate D2E/DX2 ! ! D12 D(13,1,6,7) -41.5486 estimate D2E/DX2 ! ! D13 D(2,1,13,14) 158.5041 estimate D2E/DX2 ! ! D14 D(2,1,13,15) -24.1957 estimate D2E/DX2 ! ! D15 D(6,1,13,14) 24.2679 estimate D2E/DX2 ! ! D16 D(6,1,13,15) -158.4319 estimate D2E/DX2 ! ! D17 D(12,1,13,14) -88.7697 estimate D2E/DX2 ! ! D18 D(12,1,13,15) 88.5305 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 4.3822 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -177.5961 estimate D2E/DX2 ! ! D21 D(11,2,3,4) -177.3565 estimate D2E/DX2 ! ! D22 D(11,2,3,10) 0.6652 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.3717 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 178.5298 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -177.6854 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.4727 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -0.4713 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 177.7569 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -178.6495 estimate D2E/DX2 ! ! D30 D(9,4,5,8) -0.4213 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -4.2702 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 177.527 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 177.5438 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -0.659 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.470353 3 6 0 1.177571 0.000000 2.160194 4 6 0 2.398429 0.094162 1.451347 5 6 0 2.530269 0.203230 -0.003506 6 6 0 1.296096 0.197474 -0.681802 7 17 0 1.271868 0.313773 -1.760581 8 1 0 3.568282 0.316486 -0.527781 9 1 0 3.755555 0.127053 2.299684 10 1 0 1.193047 -0.038942 3.244348 11 1 0 -0.958307 -0.028046 1.979783 12 1 0 -0.395424 -0.984522 -0.324994 13 7 0 -1.139950 0.949721 -0.592243 14 8 0 -0.960181 1.322673 -1.730392 15 8 0 -2.082728 1.151717 0.141209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470353 0.000000 3 C 2.460308 1.364755 0.000000 4 C 2.804948 2.400352 1.414858 0.000000 5 C 2.538420 2.935272 2.559823 1.464881 0.000000 6 C 1.477740 2.520046 2.851313 2.403359 1.408297 7 Cl 2.194481 3.486407 3.934441 3.410843 2.164048 8 H 3.620961 4.101870 3.611215 2.309747 1.168402 9 H 4.405551 3.848133 2.584879 1.600796 2.609946 10 H 3.456975 2.138209 1.084964 2.164605 3.520706 11 H 2.199700 1.085661 2.143668 3.400273 4.019588 12 H 1.109624 2.085405 3.101574 3.482034 3.173923 13 N 1.597563 2.540818 3.721395 4.174729 3.791354 14 O 2.380266 3.593908 4.632074 4.786748 4.051978 15 O 2.384145 2.725955 4.004036 4.787029 4.711720 6 7 8 9 10 6 C 0.000000 7 Cl 1.085300 0.000000 8 H 2.280508 2.606400 0.000000 9 H 3.865638 4.763330 2.839985 0.000000 10 H 3.934611 5.017961 4.471804 2.736127 0.000000 11 H 3.495315 4.368163 5.186193 4.727250 2.495510 12 H 2.094199 2.554671 4.176687 5.035391 4.019648 13 N 2.551120 2.754326 4.751062 5.745084 4.597799 14 O 2.730641 2.449660 4.792251 6.317372 5.589135 15 O 3.606158 3.946171 5.751441 6.308288 4.666673 11 12 13 14 15 11 H 0.000000 12 H 2.558062 0.000000 13 N 2.757597 2.089746 0.000000 14 O 3.948398 2.759936 1.211113 0.000000 15 O 2.456932 2.761858 1.211439 2.189116 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230692 0.408072 0.491246 2 6 0 0.509996 1.664248 0.303251 3 6 0 1.833802 1.641601 -0.027776 4 6 0 2.466063 0.401307 -0.280246 5 6 0 1.816026 -0.910378 -0.227229 6 6 0 0.452505 -0.848438 0.119578 7 17 0 -0.139232 -1.757733 0.149680 8 1 0 2.385040 -1.897998 -0.484117 9 1 0 4.010596 0.420680 -0.700473 10 1 0 2.402222 2.559872 -0.131805 11 1 0 -0.021087 2.597580 0.462938 12 1 0 -0.483379 0.338020 1.569443 13 7 0 -1.704565 0.492531 -0.119305 14 8 0 -2.219350 -0.574052 -0.372663 15 8 0 -2.165736 1.608693 -0.214632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8291484 1.2793098 0.7832302 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 632.4162659679 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 7.85D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -895.840101430 A.U. after 17 cycles NFock= 17 Conv=0.84D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79111 -19.38333 -19.38121 -14.76989 -10.49791 Alpha occ. eigenvalues -- -10.45770 -10.45265 -10.41014 -10.40984 -10.39494 Alpha occ. eigenvalues -- -9.75847 -7.52219 -7.50833 -7.50098 -1.43003 Alpha occ. eigenvalues -- -1.36830 -1.26467 -1.05978 -1.00229 -0.93712 Alpha occ. eigenvalues -- -0.87090 -0.85523 -0.80539 -0.80168 -0.74583 Alpha occ. eigenvalues -- -0.72942 -0.72468 -0.71682 -0.69523 -0.67521 Alpha occ. eigenvalues -- -0.63859 -0.61641 -0.56846 -0.53680 -0.52505 Alpha occ. eigenvalues -- -0.50617 -0.50262 -0.48681 -0.45529 -0.43134 Alpha virt. eigenvalues -- -0.29843 -0.24802 -0.21857 -0.17915 -0.13614 Alpha virt. eigenvalues -- -0.09996 -0.06301 -0.05273 -0.03568 -0.02921 Alpha virt. eigenvalues -- -0.00153 0.01180 0.04364 0.05099 0.08590 Alpha virt. eigenvalues -- 0.10781 0.17369 0.18136 0.21451 0.23232 Alpha virt. eigenvalues -- 0.29005 0.29727 0.31525 0.32394 0.34472 Alpha virt. eigenvalues -- 0.35946 0.39281 0.39771 0.40369 0.41630 Alpha virt. eigenvalues -- 0.42951 0.43804 0.45512 0.46103 0.47726 Alpha virt. eigenvalues -- 0.50432 0.50648 0.52347 0.55301 0.57250 Alpha virt. eigenvalues -- 0.58547 0.63154 0.63220 0.65637 0.67114 Alpha virt. eigenvalues -- 0.68090 0.69281 0.71920 0.72617 0.74802 Alpha virt. eigenvalues -- 0.75796 0.79745 0.81389 0.82824 0.84615 Alpha virt. eigenvalues -- 0.87141 0.89211 0.91798 0.92527 0.96321 Alpha virt. eigenvalues -- 0.97745 1.01687 1.08154 1.11387 1.15416 Alpha virt. eigenvalues -- 1.21651 1.22612 1.25285 1.26586 1.29430 Alpha virt. eigenvalues -- 1.31829 1.34896 1.46190 1.46850 1.52275 Alpha virt. eigenvalues -- 1.56145 1.57190 1.60360 1.60933 1.62366 Alpha virt. eigenvalues -- 1.64972 1.68022 1.75411 1.77433 1.79357 Alpha virt. eigenvalues -- 1.80042 1.83595 1.85681 1.88188 1.92466 Alpha virt. eigenvalues -- 1.95958 1.96328 1.99457 2.02980 2.06150 Alpha virt. eigenvalues -- 2.12886 2.19149 2.22541 2.24612 2.32709 Alpha virt. eigenvalues -- 2.34991 2.37258 2.37645 2.44375 2.51966 Alpha virt. eigenvalues -- 2.53517 2.64003 2.65561 2.68124 2.71944 Alpha virt. eigenvalues -- 2.85573 2.89943 2.95511 3.16749 3.48836 Alpha virt. eigenvalues -- 3.64723 3.77923 3.82899 3.93321 4.00212 Alpha virt. eigenvalues -- 4.03501 4.18231 4.24282 4.59348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.691091 0.317993 -0.039919 -0.030246 -0.077472 0.297677 2 C 0.317993 4.963727 0.592870 -0.022589 -0.022432 -0.051303 3 C -0.039919 0.592870 4.837010 0.448260 -0.061422 -0.009718 4 C -0.030246 -0.022589 0.448260 4.910603 0.488353 -0.020783 5 C -0.077472 -0.022432 -0.061422 0.488353 5.255180 0.547724 6 C 0.297677 -0.051303 -0.009718 -0.020783 0.547724 4.957692 7 Cl -0.195104 0.017502 0.003646 0.014039 -0.224537 0.215596 8 H 0.002938 0.000021 0.001968 -0.015077 0.357690 -0.040316 9 H 0.000220 0.001527 -0.016875 0.289265 -0.014545 0.001529 10 H 0.005358 -0.035740 0.370246 -0.032522 0.003765 -0.000100 11 H -0.038263 0.357910 -0.024051 0.004409 0.000257 0.003618 12 H 0.353886 -0.019500 -0.001595 0.000166 0.001039 -0.030984 13 N 0.174247 -0.037871 0.001037 -0.000157 0.001819 0.004692 14 O -0.090786 0.003055 0.000024 0.000030 0.000071 -0.014835 15 O -0.100022 0.007376 0.001010 -0.000004 -0.000046 0.002941 7 8 9 10 11 12 1 C -0.195104 0.002938 0.000220 0.005358 -0.038263 0.353886 2 C 0.017502 0.000021 0.001527 -0.035740 0.357910 -0.019500 3 C 0.003646 0.001968 -0.016875 0.370246 -0.024051 -0.001595 4 C 0.014039 -0.015077 0.289265 -0.032522 0.004409 0.000166 5 C -0.224537 0.357690 -0.014545 0.003765 0.000257 0.001039 6 C 0.215596 -0.040316 0.001529 -0.000100 0.003618 -0.030984 7 Cl 16.683412 0.001939 -0.000418 -0.000018 -0.000781 -0.001271 8 H 0.001939 0.451191 -0.001449 -0.000053 0.000004 -0.000084 9 H -0.000418 -0.001449 0.580797 -0.002569 -0.000052 0.000005 10 H -0.000018 -0.000053 -0.002569 0.468267 -0.004523 -0.000123 11 H -0.000781 0.000004 -0.000052 -0.004523 0.450192 -0.000313 12 H -0.001271 -0.000084 0.000005 -0.000123 -0.000313 0.435722 13 N -0.027368 -0.000013 0.000000 -0.000021 -0.003369 -0.028325 14 O -0.007422 0.000005 -0.000000 0.000001 0.000127 -0.000592 15 O 0.000317 0.000000 0.000000 -0.000000 0.009556 -0.001260 13 14 15 1 C 0.174247 -0.090786 -0.100022 2 C -0.037871 0.003055 0.007376 3 C 0.001037 0.000024 0.001010 4 C -0.000157 0.000030 -0.000004 5 C 0.001819 0.000071 -0.000046 6 C 0.004692 -0.014835 0.002941 7 Cl -0.027368 -0.007422 0.000317 8 H -0.000013 0.000005 0.000000 9 H 0.000000 -0.000000 0.000000 10 H -0.000021 0.000001 -0.000000 11 H -0.003369 0.000127 0.009556 12 H -0.028325 -0.000592 -0.001260 13 N 5.835476 0.267124 0.304097 14 O 0.267124 8.249141 -0.085208 15 O 0.304097 -0.085208 8.140701 Mulliken charges: 1 1 C -0.271599 2 C -0.072546 3 C -0.102491 4 C -0.033745 5 C -0.255442 6 C 0.136570 7 Cl 0.520467 8 H 0.241235 9 H 0.162564 10 H 0.228034 11 H 0.245279 12 H 0.293229 13 N 0.508634 14 O -0.320734 15 O -0.279456 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021630 2 C 0.172733 3 C 0.125543 4 C 0.128819 5 C -0.014207 6 C 0.136570 7 Cl 0.520467 13 N 0.508634 14 O -0.320734 15 O -0.279456 Electronic spatial extent (au): = 1369.3020 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8035 Y= -1.0626 Z= 1.3447 Tot= 5.1001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5030 YY= -45.5523 ZZ= -57.0386 XY= 2.4702 XZ= -4.2694 YZ= 0.6875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8616 YY= 4.8124 ZZ= -6.6740 XY= 2.4702 XZ= -4.2694 YZ= 0.6875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.2462 YYY= -8.3034 ZZZ= 3.9148 XYY= 9.9438 XXY= 1.9446 XXZ= -7.4251 XZZ= -11.7781 YZZ= -4.8020 YYZ= 1.8494 XYZ= -0.6137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.1464 YYYY= -551.2835 ZZZZ= -83.5861 XXXY= 16.0715 XXXZ= -43.3562 YYYX= 14.3859 YYYZ= 2.1924 ZZZX= 5.7554 ZZZY= -2.8519 XXYY= -237.2174 XXZZ= -176.2883 YYZZ= -119.6013 XXYZ= -0.8139 YYXZ= -4.7225 ZZXY= -6.0130 N-N= 6.324162659679D+02 E-N=-3.360468200191D+03 KE= 8.944392382089D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040497363 -0.024533263 0.057159798 2 6 0.005052052 0.002921195 0.020286888 3 6 -0.017184050 0.001674475 -0.000403866 4 6 0.108943582 0.008732438 -0.024650681 5 6 0.043962264 -0.003944411 0.138803407 6 6 0.065192427 -0.201306956 1.887792930 7 17 -0.030416724 0.208713187 -2.049208371 8 1 -0.045549753 -0.004231515 0.016371862 9 1 -0.081426816 -0.002800456 -0.050128843 10 1 -0.001064774 -0.000498998 -0.000600189 11 1 0.000850752 -0.001614523 0.000107804 12 1 0.001911690 0.004208642 0.000871042 13 7 0.004057632 -0.001253846 0.014009069 14 8 -0.017129587 0.015408383 -0.006442549 15 8 0.003298667 -0.001474353 -0.003968299 ------------------------------------------------------------------- Cartesian Forces: Max 2.049208371 RMS 0.419116869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.059940131 RMS 0.242357583 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00244 0.01180 0.01390 0.01534 Eigenvalues --- 0.01561 0.01684 0.01755 0.01974 0.02255 Eigenvalues --- 0.03963 0.06580 0.07069 0.09079 0.15986 Eigenvalues --- 0.15990 0.15994 0.15995 0.18667 0.20883 Eigenvalues --- 0.21996 0.23006 0.23972 0.24988 0.25000 Eigenvalues --- 0.25000 0.27123 0.32640 0.33248 0.34643 Eigenvalues --- 0.35319 0.35401 0.36079 0.41733 0.43329 Eigenvalues --- 0.50712 0.99279 0.99432 11.71867 RFO step: Lambda=-4.17181196D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.06344095 RMS(Int)= 0.00164219 Iteration 2 RMS(Cart)= 0.00236014 RMS(Int)= 0.00023193 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00023192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77856 0.01393 0.00000 0.01575 0.01569 2.79425 R2 2.79252 0.08674 0.00000 0.09542 0.09578 2.88830 R3 2.09689 -0.00467 0.00000 -0.00519 -0.00519 2.09169 R4 3.01896 0.01318 0.00000 0.01659 0.01659 3.03554 R5 2.57901 -0.01671 0.00000 -0.01555 -0.01596 2.56305 R6 2.05160 -0.00066 0.00000 -0.00071 -0.00071 2.05089 R7 2.67369 0.00490 0.00000 0.00315 0.00279 2.67649 R8 2.05028 -0.00060 0.00000 -0.00064 -0.00064 2.04964 R9 2.76822 -0.07169 0.00000 -0.07684 -0.07683 2.69139 R10 3.02507 -0.09566 0.00000 -0.15573 -0.15573 2.86934 R11 2.66130 0.06173 0.00000 0.06029 0.06069 2.72198 R12 2.20796 -0.04822 0.00000 -0.05793 -0.05793 2.15003 R13 2.05092 2.05994 0.00000 0.14037 0.14037 2.19129 R14 2.28867 0.00825 0.00000 0.00484 0.00484 2.29351 R15 2.28929 -0.00521 0.00000 -0.00306 -0.00306 2.28623 A1 2.05035 0.00787 0.00000 0.01264 0.01309 2.06344 A2 1.86804 0.00069 0.00000 -0.00017 -0.00025 1.86779 A3 1.95058 -0.03008 0.00000 -0.04252 -0.04271 1.90786 A4 1.87129 -0.00605 0.00000 -0.00851 -0.00872 1.86256 A5 1.95558 0.02234 0.00000 0.03039 0.03041 1.98600 A6 1.73615 0.00471 0.00000 0.00728 0.00717 1.74331 A7 2.10072 0.00715 0.00000 0.00879 0.00828 2.10900 A8 2.05922 -0.00299 0.00000 -0.00361 -0.00336 2.05586 A9 2.12286 -0.00420 0.00000 -0.00523 -0.00497 2.11788 A10 2.08437 0.00339 0.00000 0.00038 -0.00045 2.08392 A11 2.11461 -0.00277 0.00000 -0.00172 -0.00131 2.11329 A12 2.08370 -0.00051 0.00000 0.00150 0.00191 2.08560 A13 2.18976 0.00780 0.00000 0.00637 0.00602 2.19578 A14 2.05714 -0.00492 0.00000 -0.00465 -0.00448 2.05266 A15 2.03587 -0.00283 0.00000 -0.00163 -0.00146 2.03441 A16 1.98141 0.04571 0.00000 0.05897 0.05943 2.04083 A17 2.13272 -0.01629 0.00000 -0.02005 -0.02028 2.11244 A18 2.16861 -0.02945 0.00000 -0.03893 -0.03915 2.12946 A19 2.14953 -0.07182 0.00000 -0.08680 -0.08601 2.06352 A20 2.04132 0.05063 0.00000 0.06166 0.06126 2.10258 A21 2.09194 0.02116 0.00000 0.02504 0.02465 2.11659 A22 2.01035 0.03378 0.00000 0.04189 0.04189 2.05223 A23 2.01528 -0.01623 0.00000 -0.02011 -0.02011 1.99517 A24 2.25639 -0.01748 0.00000 -0.02165 -0.02165 2.23474 D1 -0.15120 0.00080 0.00000 0.00239 0.00245 -0.14875 D2 3.01965 0.00263 0.00000 0.00433 0.00436 3.02401 D3 1.95272 -0.00135 0.00000 -0.00050 -0.00048 1.95224 D4 -1.15962 0.00049 0.00000 0.00144 0.00143 -1.15819 D5 -2.44698 -0.00906 0.00000 -0.01127 -0.01113 -2.45810 D6 0.72387 -0.00722 0.00000 -0.00933 -0.00922 0.71465 D7 0.15345 -0.00251 0.00000 -0.00478 -0.00477 0.14868 D8 -3.01866 -0.00327 0.00000 -0.00762 -0.00772 -3.02638 D9 -1.94876 -0.00391 0.00000 -0.00628 -0.00623 -1.95500 D10 1.16231 -0.00467 0.00000 -0.00912 -0.00918 1.15313 D11 2.44695 -0.01649 0.00000 -0.02426 -0.02404 2.42291 D12 -0.72516 -0.01725 0.00000 -0.02710 -0.02699 -0.75215 D13 2.76642 0.00224 0.00000 0.00301 0.00296 2.76938 D14 -0.42229 0.00323 0.00000 0.00497 0.00492 -0.41737 D15 0.42355 -0.00164 0.00000 -0.00353 -0.00342 0.42014 D16 -2.76516 -0.00065 0.00000 -0.00157 -0.00146 -2.76662 D17 -1.54932 -0.00508 0.00000 -0.00833 -0.00839 -1.55771 D18 1.54515 -0.00409 0.00000 -0.00637 -0.00643 1.53872 D19 0.07648 -0.00343 0.00000 -0.00487 -0.00481 0.07168 D20 -3.09964 0.00046 0.00000 0.00030 0.00028 -3.09935 D21 -3.09545 -0.00530 0.00000 -0.00684 -0.00674 -3.10220 D22 0.01161 -0.00141 0.00000 -0.00167 -0.00165 0.00996 D23 0.00649 0.00200 0.00000 0.00192 0.00188 0.00836 D24 3.11593 0.00367 0.00000 0.00506 0.00498 3.12091 D25 -3.10119 -0.00177 0.00000 -0.00310 -0.00307 -3.10426 D26 0.00825 -0.00010 0.00000 0.00005 0.00004 0.00829 D27 -0.00823 0.00312 0.00000 0.00399 0.00389 -0.00434 D28 3.10244 0.00152 0.00000 0.00321 0.00315 3.10559 D29 -3.11802 0.00150 0.00000 0.00093 0.00086 -3.11716 D30 -0.00735 -0.00010 0.00000 0.00015 0.00013 -0.00723 D31 -0.07453 -0.00097 0.00000 -0.00017 -0.00019 -0.07472 D32 3.09843 -0.00061 0.00000 0.00221 0.00219 3.10062 D33 3.09872 0.00036 0.00000 0.00019 0.00014 3.09887 D34 -0.01150 0.00072 0.00000 0.00257 0.00253 -0.00897 Item Value Threshold Converged? Maximum Force 2.059940 0.000450 NO RMS Force 0.242358 0.000300 NO Maximum Displacement 0.259880 0.001800 NO RMS Displacement 0.063411 0.001200 NO Predicted change in Energy=-2.215307D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009230 -0.003535 -0.018436 2 6 0 0.010082 0.011529 1.460142 3 6 0 1.175046 0.017392 2.154689 4 6 0 2.402608 0.097337 1.452759 5 6 0 2.549861 0.185014 0.038883 6 6 0 1.340821 0.187275 -0.744062 7 17 0 1.371230 0.296308 -1.898104 8 1 0 3.577957 0.280673 -0.438965 9 1 0 3.680774 0.128713 2.271793 10 1 0 1.180703 -0.010793 3.238933 11 1 0 -0.949282 -0.012226 1.966997 12 1 0 -0.385982 -0.988719 -0.332114 13 7 0 -1.165508 0.949558 -0.558746 14 8 0 -1.072940 1.366898 -1.694641 15 8 0 -2.070073 1.119353 0.226491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478655 0.000000 3 C 2.466179 1.356308 0.000000 4 C 2.811201 2.394076 1.416336 0.000000 5 C 2.548263 2.915571 2.528804 1.424224 0.000000 6 C 1.528423 2.580750 2.908453 2.441618 1.440412 7 Cl 2.340534 3.634781 4.067113 3.511639 2.270127 8 H 3.604640 4.050775 3.545468 2.234653 1.137748 9 H 4.329304 3.761182 2.510932 1.518390 2.503601 10 H 3.461626 2.129542 1.084625 2.166832 3.486151 11 H 2.204715 1.085286 2.132809 3.392877 4.000067 12 H 1.106876 2.090345 3.103748 3.484468 3.183467 13 N 1.606341 2.517502 3.702682 4.183764 3.840008 14 O 2.420504 3.600364 4.657462 4.857710 4.186484 15 O 2.375788 2.660115 3.932310 4.749013 4.717201 6 7 8 9 10 6 C 0.000000 7 Cl 1.159580 0.000000 8 H 2.259775 2.645558 0.000000 9 H 3.817615 4.769709 2.716960 0.000000 10 H 3.991129 5.149733 4.399854 2.684246 0.000000 11 H 3.554464 4.518736 5.135206 4.642217 2.480858 12 H 2.129439 2.681681 4.163602 4.956560 4.020349 13 N 2.626234 2.942049 4.791891 5.672053 4.566108 14 O 2.849800 2.676103 4.938366 6.313755 5.596167 15 O 3.666735 4.127211 5.748606 6.183597 4.573792 11 12 13 14 15 11 H 0.000000 12 H 2.560617 0.000000 13 N 2.711303 2.101414 0.000000 14 O 3.914699 2.806657 1.213672 0.000000 15 O 2.359238 2.755390 1.209821 2.178601 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252880 0.392886 0.498554 2 6 0 0.430631 1.690352 0.309300 3 6 0 1.743688 1.741971 -0.026539 4 6 0 2.443672 0.537660 -0.282790 5 6 0 1.891298 -0.774115 -0.232372 6 6 0 0.497689 -0.882230 0.115408 7 17 0 -0.038754 -1.909986 0.139349 8 1 0 2.521632 -1.686203 -0.487806 9 1 0 3.904708 0.644289 -0.682180 10 1 0 2.258748 2.691055 -0.128341 11 1 0 -0.145218 2.594865 0.476930 12 1 0 -0.495122 0.308397 1.575287 13 7 0 -1.736197 0.479839 -0.111806 14 8 0 -2.286368 -0.562246 -0.402274 15 8 0 -2.183276 1.602163 -0.176420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6860801 1.2654021 0.7512939 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 618.8675211788 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 7.70D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999792 -0.007657 -0.001057 -0.018890 Ang= -2.34 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.122882500 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018224200 -0.009780841 0.024878993 2 6 0.004346147 0.000638157 0.010766087 3 6 -0.009678760 0.000727878 0.002732672 4 6 0.101414457 0.005802687 0.002579929 5 6 0.012028626 -0.002326256 0.078312804 6 6 -0.014748349 -0.120309716 1.305423329 7 17 0.033730070 0.126407435 -1.381468815 8 1 -0.031789339 -0.002393232 0.008728734 9 1 -0.081608343 -0.002381655 -0.051955670 10 1 -0.000664433 -0.000294778 -0.000342035 11 1 0.000478192 -0.001028091 -0.001326964 12 1 0.001704994 0.002738758 -0.000705347 13 7 0.003917169 -0.000500718 0.005454513 14 8 0.000510603 0.002983329 -0.002617307 15 8 -0.001416835 -0.000282959 -0.000460924 ------------------------------------------------------------------- Cartesian Forces: Max 1.381468815 RMS 0.285689117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.387641476 RMS 0.163134554 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.83D-01 DEPred=-2.22D-01 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.1017D-01 Trust test= 1.28D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11813612 RMS(Int)= 0.01695436 Iteration 2 RMS(Cart)= 0.01844133 RMS(Int)= 0.00140880 Iteration 3 RMS(Cart)= 0.00009160 RMS(Int)= 0.00140714 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00140714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79425 0.00662 0.03138 0.00000 0.03086 2.82512 R2 2.88830 0.03008 0.19155 0.00000 0.19354 3.08184 R3 2.09169 -0.00285 -0.01039 0.00000 -0.01039 2.08130 R4 3.03554 -0.00170 0.03318 0.00000 0.03318 3.06872 R5 2.56305 -0.00757 -0.03192 0.00000 -0.03443 2.52862 R6 2.05089 -0.00102 -0.00142 0.00000 -0.00142 2.04948 R7 2.67649 0.00539 0.00558 0.00000 0.00355 2.68004 R8 2.04964 -0.00034 -0.00128 0.00000 -0.00128 2.04836 R9 2.69139 -0.04574 -0.15366 0.00000 -0.15347 2.53793 R10 2.86934 -0.09677 -0.31145 0.00000 -0.31145 2.55789 R11 2.72198 0.02065 0.12138 0.00000 0.12369 2.84568 R12 2.15003 -0.03259 -0.11586 0.00000 -0.11586 2.03418 R13 2.19129 1.38764 0.28074 0.00000 0.28074 2.47203 R14 2.29351 0.00351 0.00967 0.00000 0.00967 2.30318 R15 2.28623 0.00072 -0.00612 0.00000 -0.00612 2.28011 A1 2.06344 0.00652 0.02618 0.00000 0.02860 2.09203 A2 1.86779 -0.00059 -0.00050 0.00000 -0.00084 1.86695 A3 1.90786 -0.00363 -0.08543 0.00000 -0.08647 1.82140 A4 1.86256 -0.00236 -0.01745 0.00000 -0.01864 1.84392 A5 1.98600 -0.00330 0.06083 0.00000 0.06102 2.04702 A6 1.74331 0.00304 0.01433 0.00000 0.01364 1.75695 A7 2.10900 0.00087 0.01657 0.00000 0.01326 2.12227 A8 2.05586 -0.00142 -0.00671 0.00000 -0.00508 2.05078 A9 2.11788 0.00055 -0.00995 0.00000 -0.00828 2.10960 A10 2.08392 -0.00224 -0.00090 0.00000 -0.00587 2.07805 A11 2.11329 0.00044 -0.00263 0.00000 -0.00018 2.11311 A12 2.08560 0.00181 0.00381 0.00000 0.00626 2.09186 A13 2.19578 0.00225 0.01204 0.00000 0.01018 2.20596 A14 2.05266 -0.00155 -0.00897 0.00000 -0.00806 2.04460 A15 2.03441 -0.00068 -0.00292 0.00000 -0.00200 2.03242 A16 2.04083 0.02730 0.11885 0.00000 0.12151 2.16235 A17 2.11244 -0.00773 -0.04055 0.00000 -0.04189 2.07056 A18 2.12946 -0.01956 -0.07831 0.00000 -0.07962 2.04984 A19 2.06352 -0.03474 -0.17202 0.00000 -0.16694 1.89657 A20 2.10258 0.01406 0.12253 0.00000 0.11996 2.22254 A21 2.11659 0.02067 0.04930 0.00000 0.04675 2.16334 A22 2.05223 0.00052 0.08377 0.00000 0.08376 2.13600 A23 1.99517 0.00066 -0.04021 0.00000 -0.04022 1.95495 A24 2.23474 -0.00116 -0.04331 0.00000 -0.04331 2.19142 D1 -0.14875 -0.00102 0.00490 0.00000 0.00526 -0.14349 D2 3.02401 -0.00068 0.00871 0.00000 0.00890 3.03291 D3 1.95224 -0.00024 -0.00096 0.00000 -0.00086 1.95138 D4 -1.15819 0.00010 0.00285 0.00000 0.00278 -1.15541 D5 -2.45810 0.00141 -0.02226 0.00000 -0.02135 -2.47946 D6 0.71465 0.00175 -0.01844 0.00000 -0.01771 0.69694 D7 0.14868 -0.00093 -0.00954 0.00000 -0.00940 0.13928 D8 -3.02638 -0.00098 -0.01544 0.00000 -0.01607 -3.04245 D9 -1.95500 -0.00261 -0.01246 0.00000 -0.01209 -1.96709 D10 1.15313 -0.00265 -0.01836 0.00000 -0.01876 1.13436 D11 2.42291 -0.00332 -0.04808 0.00000 -0.04670 2.37621 D12 -0.75215 -0.00336 -0.05398 0.00000 -0.05337 -0.80552 D13 2.76938 -0.00013 0.00592 0.00000 0.00553 2.77491 D14 -0.41737 0.00037 0.00984 0.00000 0.00945 -0.40793 D15 0.42014 -0.00291 -0.00683 0.00000 -0.00610 0.41404 D16 -2.76662 -0.00242 -0.00291 0.00000 -0.00218 -2.76879 D17 -1.55771 -0.00061 -0.01678 0.00000 -0.01711 -1.57482 D18 1.53872 -0.00012 -0.01286 0.00000 -0.01319 1.52553 D19 0.07168 -0.00033 -0.00961 0.00000 -0.00916 0.06252 D20 -3.09935 0.00042 0.00057 0.00000 0.00052 -3.09883 D21 -3.10220 -0.00072 -0.01349 0.00000 -0.01285 -3.11505 D22 0.00996 0.00003 -0.00331 0.00000 -0.00317 0.00679 D23 0.00836 0.00046 0.00375 0.00000 0.00351 0.01187 D24 3.12091 0.00095 0.00996 0.00000 0.00948 3.13039 D25 -3.10426 -0.00025 -0.00614 0.00000 -0.00595 -3.11021 D26 0.00829 0.00024 0.00007 0.00000 0.00002 0.00831 D27 -0.00434 0.00063 0.00778 0.00000 0.00721 0.00287 D28 3.10559 0.00056 0.00630 0.00000 0.00593 3.11153 D29 -3.11716 0.00016 0.00173 0.00000 0.00137 -3.11579 D30 -0.00723 0.00008 0.00025 0.00000 0.00009 -0.00713 D31 -0.07472 0.00032 -0.00038 0.00000 -0.00056 -0.07528 D32 3.10062 0.00051 0.00438 0.00000 0.00416 3.10478 D33 3.09887 0.00016 0.00029 0.00000 0.00002 3.09889 D34 -0.00897 0.00034 0.00505 0.00000 0.00474 -0.00423 Item Value Threshold Converged? Maximum Force 1.387641 0.000450 NO RMS Force 0.163135 0.000300 NO Maximum Displacement 0.501823 0.001800 NO RMS Displacement 0.126279 0.001200 NO Predicted change in Energy=-2.181775D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030724 -0.009630 -0.053968 2 6 0 0.027173 0.035026 1.440349 3 6 0 1.165222 0.052057 2.143939 4 6 0 2.402161 0.104539 1.452155 5 6 0 2.568885 0.153343 0.120425 6 6 0 1.433084 0.163463 -0.868258 7 17 0 1.592876 0.250851 -2.163657 8 1 0 3.569046 0.218587 -0.272187 9 1 0 3.528536 0.133642 2.202225 10 1 0 1.153027 0.044773 3.227793 11 1 0 -0.935528 0.019820 1.939545 12 1 0 -0.363242 -0.995505 -0.347016 13 7 0 -1.205652 0.949350 -0.488448 14 8 0 -1.285146 1.450086 -1.596778 15 8 0 -2.026638 1.054377 0.389501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494988 0.000000 3 C 2.474204 1.338090 0.000000 4 C 2.811611 2.376034 1.418217 0.000000 5 C 2.549360 2.866443 2.464780 1.343013 0.000000 6 C 1.630841 2.706058 3.026135 2.515332 1.505868 7 Cl 2.637984 3.935336 4.333335 3.708159 2.485785 8 H 3.552383 3.938444 3.412297 2.085182 1.076440 9 H 4.164808 3.584651 2.365440 1.353578 2.292425 10 H 3.468787 2.112486 1.083947 2.171819 3.416457 11 H 2.215537 1.084537 2.110916 3.374151 3.950688 12 H 1.101379 2.099784 3.104585 3.477724 3.183665 13 N 1.623896 2.464975 3.654536 4.182817 3.905314 14 O 2.498508 3.598432 4.685269 4.970183 4.414054 15 O 2.358286 2.522201 3.777653 4.652492 4.690746 6 7 8 9 10 6 C 0.000000 7 Cl 1.308140 0.000000 8 H 2.218259 2.735680 0.000000 9 H 3.717482 4.777180 2.476201 0.000000 10 H 4.107329 5.413286 4.256432 2.588962 0.000000 11 H 3.676236 4.825191 5.022196 4.473234 2.454031 12 H 2.200383 2.946181 4.116128 4.787436 4.020014 13 N 2.779353 3.335563 4.835134 5.506145 4.493559 14 O 3.094336 3.168995 5.180184 6.271920 5.585345 15 O 3.787528 4.501684 5.696320 5.915545 4.380122 11 12 13 14 15 11 H 0.000000 12 H 2.566468 0.000000 13 N 2.613837 2.124174 0.000000 14 O 3.830597 2.897019 1.218790 0.000000 15 O 2.159506 2.740686 1.206584 2.156780 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341452 0.318895 0.509985 2 6 0 0.037849 1.751997 0.316754 3 6 0 1.280833 2.107894 -0.027937 4 6 0 2.239900 1.096155 -0.288539 5 6 0 2.032763 -0.229869 -0.239142 6 6 0 0.710138 -0.860853 0.107498 7 17 0 0.496647 -2.151416 0.117413 8 1 0 2.846571 -0.888747 -0.488782 9 1 0 3.481275 1.499494 -0.646977 10 1 0 1.556695 3.151413 -0.127477 11 1 0 -0.725198 2.500916 0.498693 12 1 0 -0.544616 0.182142 1.583791 13 7 0 -1.844494 0.214920 -0.095900 14 8 0 -2.333280 -0.843500 -0.451267 15 8 0 -2.405027 1.283388 -0.100694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4551984 1.2306724 0.6915463 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 596.4947021976 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 7.37D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994662 -0.012786 -0.004091 -0.102309 Ang= -11.85 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.413186769 A.U. after 16 cycles NFock= 16 Conv=0.76D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003766350 0.007020888 -0.015930003 2 6 0.000734584 -0.004520181 -0.005173600 3 6 0.005558389 -0.000448850 0.010539593 4 6 0.075605320 0.001547009 0.072682675 5 6 -0.024785932 0.001157395 -0.048825050 6 6 -0.058978730 -0.037479050 0.631386294 7 17 0.058436767 0.038852786 -0.577859957 8 1 0.004893221 0.000469104 -0.007932868 9 1 -0.073235544 -0.001762096 -0.048889600 10 1 0.000045500 0.000021031 0.000246651 11 1 0.000865235 -0.001125998 -0.003747403 12 1 0.000649520 -0.000038770 -0.003242370 13 7 -0.002426609 0.005547032 -0.010645522 14 8 0.020087474 -0.010745948 0.001206410 15 8 -0.011215544 0.001505647 0.006184751 ------------------------------------------------------------------- Cartesian Forces: Max 0.631386294 RMS 0.130434661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.581965681 RMS 0.069826388 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.650 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.08264. Iteration 1 RMS(Cart)= 0.12435963 RMS(Int)= 0.02098277 Iteration 2 RMS(Cart)= 0.02276624 RMS(Int)= 0.00213721 Iteration 3 RMS(Cart)= 0.00012697 RMS(Int)= 0.00213534 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00213534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82512 -0.00001 0.03342 0.00000 0.03229 2.85741 R2 3.08184 -0.03243 0.20954 0.00000 0.21214 3.29398 R3 2.08130 0.00067 -0.01125 0.00000 -0.01125 2.07006 R4 3.06872 -0.00622 0.03592 0.00000 0.03592 3.10464 R5 2.52862 0.01513 -0.03727 0.00000 -0.04110 2.48752 R6 2.04948 -0.00248 -0.00153 0.00000 -0.00153 2.04795 R7 2.68004 0.00672 0.00385 0.00000 0.00110 2.68114 R8 2.04836 0.00025 -0.00139 0.00000 -0.00139 2.04698 R9 2.53793 0.02601 -0.16615 0.00000 -0.16550 2.37242 R10 2.55789 -0.08807 -0.33719 0.00000 -0.33719 2.22070 R11 2.84568 -0.03863 0.13392 0.00000 0.13728 2.98295 R12 2.03418 0.00747 -0.12543 0.00000 -0.12543 1.90875 R13 2.47203 0.58197 0.30394 0.00000 0.30394 2.77596 R14 2.30318 -0.00682 0.01047 0.00000 0.01047 2.31365 R15 2.28011 0.01226 -0.00662 0.00000 -0.00662 2.27349 A1 2.09203 -0.00403 0.03096 0.00000 0.03396 2.12600 A2 1.86695 -0.00017 -0.00091 0.00000 -0.00122 1.86573 A3 1.82140 0.02909 -0.09361 0.00000 -0.09484 1.72655 A4 1.84392 0.00289 -0.02018 0.00000 -0.02182 1.82210 A5 2.04702 -0.02680 0.06607 0.00000 0.06648 2.11350 A6 1.75695 0.00030 0.01476 0.00000 0.01365 1.77060 A7 2.12227 -0.00028 0.01436 0.00000 0.00888 2.13115 A8 2.05078 -0.00299 -0.00550 0.00000 -0.00280 2.04799 A9 2.10960 0.00331 -0.00897 0.00000 -0.00620 2.10340 A10 2.07805 -0.00488 -0.00636 0.00000 -0.01371 2.06434 A11 2.11311 0.00249 -0.00020 0.00000 0.00343 2.11654 A12 2.09186 0.00235 0.00677 0.00000 0.01040 2.10226 A13 2.20596 -0.00767 0.01102 0.00000 0.00879 2.21474 A14 2.04460 0.00396 -0.00872 0.00000 -0.00763 2.03697 A15 2.03242 0.00371 -0.00216 0.00000 -0.00106 2.03136 A16 2.16235 -0.00552 0.13155 0.00000 0.13554 2.29788 A17 2.07056 0.00850 -0.04535 0.00000 -0.04735 2.02321 A18 2.04984 -0.00293 -0.08620 0.00000 -0.08817 1.96167 A19 1.89657 0.02240 -0.18074 0.00000 -0.17264 1.72393 A20 2.22254 -0.02679 0.12987 0.00000 0.12575 2.34829 A21 2.16334 0.00432 0.05062 0.00000 0.04659 2.20993 A22 2.13600 -0.03591 0.09069 0.00000 0.09067 2.22667 A23 1.95495 0.02184 -0.04355 0.00000 -0.04356 1.91139 A24 2.19142 0.01404 -0.04689 0.00000 -0.04691 2.14452 D1 -0.14349 -0.00076 0.00569 0.00000 0.00626 -0.13724 D2 3.03291 -0.00214 0.00963 0.00000 0.01000 3.04290 D3 1.95138 0.00022 -0.00093 0.00000 -0.00083 1.95055 D4 -1.15541 -0.00115 0.00301 0.00000 0.00291 -1.15249 D5 -2.47946 0.01188 -0.02312 0.00000 -0.02176 -2.50122 D6 0.69694 0.01051 -0.01917 0.00000 -0.01802 0.67893 D7 0.13928 -0.00017 -0.01018 0.00000 -0.00998 0.12931 D8 -3.04245 -0.00165 -0.01740 0.00000 -0.01855 -3.06100 D9 -1.96709 0.00033 -0.01309 0.00000 -0.01237 -1.97946 D10 1.13436 -0.00116 -0.02031 0.00000 -0.02095 1.11342 D11 2.37621 0.01144 -0.05056 0.00000 -0.04842 2.32780 D12 -0.80552 0.00996 -0.05778 0.00000 -0.05699 -0.86251 D13 2.77491 -0.00416 0.00598 0.00000 0.00522 2.78013 D14 -0.40793 -0.00470 0.01023 0.00000 0.00946 -0.39847 D15 0.41404 -0.00354 -0.00660 0.00000 -0.00536 0.40868 D16 -2.76879 -0.00408 -0.00236 0.00000 -0.00112 -2.76991 D17 -1.57482 0.00444 -0.01853 0.00000 -0.01900 -1.59383 D18 1.52553 0.00390 -0.01428 0.00000 -0.01476 1.51077 D19 0.06252 0.00248 -0.00992 0.00000 -0.00912 0.05340 D20 -3.09883 -0.00001 0.00057 0.00000 0.00061 -3.09822 D21 -3.11505 0.00377 -0.01391 0.00000 -0.01289 -3.12794 D22 0.00679 0.00128 -0.00343 0.00000 -0.00317 0.00362 D23 0.01187 -0.00179 0.00380 0.00000 0.00351 0.01538 D24 3.13039 -0.00175 0.01026 0.00000 0.00955 3.13994 D25 -3.11021 0.00067 -0.00644 0.00000 -0.00606 -3.11626 D26 0.00831 0.00071 0.00002 0.00000 -0.00002 0.00829 D27 0.00287 -0.00124 0.00780 0.00000 0.00695 0.00982 D28 3.11153 0.00065 0.00642 0.00000 0.00577 3.11729 D29 -3.11579 -0.00129 0.00148 0.00000 0.00101 -3.11478 D30 -0.00713 0.00060 0.00010 0.00000 -0.00017 -0.00731 D31 -0.07528 0.00147 -0.00060 0.00000 -0.00093 -0.07621 D32 3.10478 0.00379 0.00451 0.00000 0.00385 3.10864 D33 3.09889 -0.00060 0.00003 0.00000 -0.00031 3.09858 D34 -0.00423 0.00172 0.00513 0.00000 0.00447 0.00024 Item Value Threshold Converged? Maximum Force 0.581966 0.000450 NO RMS Force 0.069826 0.000300 NO Maximum Displacement 0.513878 0.001800 NO RMS Displacement 0.136826 0.001200 NO Predicted change in Energy=-5.777791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057883 -0.014417 -0.089512 2 6 0 0.040832 0.061139 1.420577 3 6 0 1.147875 0.089355 2.132203 4 6 0 2.388593 0.113550 1.444439 5 6 0 2.560927 0.126620 0.200960 6 6 0 1.536808 0.133192 -1.000221 7 17 0 1.864809 0.187739 -2.431070 8 1 0 3.520691 0.165555 -0.111399 9 1 0 3.359099 0.140215 2.106538 10 1 0 1.120044 0.103437 3.214967 11 1 0 -0.926890 0.054774 1.908364 12 1 0 -0.333469 -1.000199 -0.363446 13 7 0 -1.234161 0.949238 -0.407510 14 8 0 -1.492094 1.531264 -1.453313 15 8 0 -1.956418 0.983315 0.554044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512074 0.000000 3 C 2.476867 1.316340 0.000000 4 C 2.793133 2.348467 1.418798 0.000000 5 C 2.523786 2.800470 2.393283 1.255432 0.000000 6 C 1.743101 2.846647 3.156782 2.588877 1.578511 7 Cl 2.964581 4.263579 4.620296 3.911448 2.723215 8 H 3.467552 3.803587 3.266469 1.924833 1.010066 9 H 3.967944 3.389350 2.211958 1.175146 2.066033 10 H 3.472990 2.094355 1.083213 2.178093 3.340796 11 H 2.228469 1.083726 2.087091 3.348300 3.883975 12 H 1.095428 2.109330 3.099963 3.452319 3.156865 13 N 1.642903 2.399214 3.586591 4.153605 3.930602 14 O 2.579052 3.573566 4.680221 5.046446 4.597459 15 O 2.338170 2.364381 3.595328 4.519780 4.611399 6 7 8 9 10 6 C 0.000000 7 Cl 1.468976 0.000000 8 H 2.174131 2.850143 0.000000 9 H 3.601770 4.777557 2.223961 0.000000 10 H 4.235845 5.695570 4.102643 2.498666 0.000000 11 H 3.812588 5.161584 4.885970 4.291419 2.428893 12 H 2.277717 3.243253 4.034484 4.586548 4.016933 13 N 2.948815 3.778662 4.828091 5.298396 4.402273 14 O 3.366623 3.745646 5.365996 6.175892 5.536678 15 O 3.916769 4.913819 5.577659 5.601409 4.161649 11 12 13 14 15 11 H 0.000000 12 H 2.574148 0.000000 13 N 2.501550 2.147904 0.000000 14 O 3.714883 2.989737 1.224332 0.000000 15 O 1.938118 2.722146 1.203080 2.131977 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469871 0.050132 0.517591 2 6 0 -0.997404 1.453094 0.318163 3 6 0 -0.215046 2.451123 -0.034833 4 6 0 1.151904 2.174078 -0.294990 5 6 0 1.717502 1.054555 -0.241375 6 6 0 1.165855 -0.384380 0.100459 7 17 0 1.928582 -1.639801 0.092980 8 1 0 2.698635 1.043613 -0.481149 9 1 0 1.824806 3.084672 -0.609618 10 1 0 -0.599748 3.458723 -0.135323 11 1 0 -2.050060 1.621454 0.513182 12 1 0 -0.545425 -0.169282 1.588157 13 7 0 -1.749376 -0.790412 -0.078632 14 8 0 -1.758968 -1.943630 -0.489708 15 8 0 -2.739296 -0.109031 -0.022239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3626164 1.1102386 0.6330995 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.4879265316 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 7.46D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.956077 -0.008291 -0.008303 -0.292880 Ang= -34.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.470405540 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003737586 0.014661398 -0.035354601 2 6 -0.004846806 -0.012380579 -0.017347475 3 6 0.023254212 -0.000793783 0.022333364 4 6 0.014573276 0.000527295 0.173536939 5 6 -0.039895446 0.000273843 -0.206331627 6 6 -0.047436799 -0.004752447 0.307001124 7 17 0.027263381 0.005786939 -0.166234005 8 1 0.062456443 0.002073522 -0.028246747 9 1 -0.037137053 -0.000436113 -0.025010151 10 1 0.000720838 0.000150771 0.000942005 11 1 0.004487830 -0.003666940 -0.004966386 12 1 -0.000227803 -0.002643701 -0.005747606 13 7 -0.015491408 0.015749451 -0.025648846 14 8 0.033991399 -0.019520982 0.000511289 15 8 -0.025449650 0.004971327 0.010562723 ------------------------------------------------------------------- Cartesian Forces: Max 0.307001124 RMS 0.068750143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168221819 RMS 0.036326931 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.01183 0.01326 0.01513 Eigenvalues --- 0.01575 0.01670 0.01748 0.02005 0.02250 Eigenvalues --- 0.03732 0.05644 0.08171 0.09557 0.15956 Eigenvalues --- 0.15986 0.15998 0.16000 0.18458 0.21346 Eigenvalues --- 0.21988 0.22901 0.23914 0.24687 0.24977 Eigenvalues --- 0.25397 0.28251 0.30952 0.32641 0.34603 Eigenvalues --- 0.35320 0.35401 0.40229 0.42107 0.47051 Eigenvalues --- 0.52193 0.99322 0.99494 1.62848 RFO step: Lambda=-1.41979756D-01 EMin= 2.29916914D-03 Quartic linear search produced a step of -0.22809. Iteration 1 RMS(Cart)= 0.15640462 RMS(Int)= 0.01431826 Iteration 2 RMS(Cart)= 0.01983551 RMS(Int)= 0.00119941 Iteration 3 RMS(Cart)= 0.00022635 RMS(Int)= 0.00119202 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00119202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85741 0.00602 -0.00736 0.01476 0.00667 2.86408 R2 3.29398 -0.05456 -0.04839 -0.05222 -0.10075 3.19323 R3 2.07006 0.00390 0.00257 0.00400 0.00657 2.07662 R4 3.10464 0.00899 -0.00819 0.02314 0.01495 3.11959 R5 2.48752 0.04761 0.00937 0.05223 0.06098 2.54850 R6 2.04795 -0.00622 0.00035 -0.01140 -0.01105 2.03689 R7 2.68114 0.00920 -0.00025 0.02147 0.02133 2.70247 R8 2.04698 0.00093 0.00032 0.00121 0.00153 2.04850 R9 2.37242 0.14628 0.03775 0.19905 0.23750 2.60993 R10 2.22070 -0.04477 0.07691 -0.26235 -0.18544 2.03527 R11 2.98295 -0.07885 -0.03131 -0.08275 -0.11336 2.86959 R12 1.90875 0.06816 0.02861 0.10495 0.13356 2.04231 R13 2.77596 0.16822 -0.06933 0.14694 0.07761 2.85357 R14 2.31365 -0.01688 -0.00239 -0.00933 -0.01172 2.30193 R15 2.27349 0.02386 0.00151 0.01658 0.01809 2.29158 A1 2.12600 -0.01965 -0.00775 -0.04197 -0.04720 2.07880 A2 1.86573 0.00062 0.00028 0.01139 0.00997 1.87570 A3 1.72655 0.06481 0.02163 0.16158 0.18293 1.90948 A4 1.82210 0.00833 0.00498 0.00183 0.00501 1.82711 A5 2.11350 -0.04848 -0.01516 -0.11841 -0.13299 1.98051 A6 1.77060 -0.00167 -0.00311 -0.00383 -0.01224 1.75836 A7 2.13115 0.01033 -0.00203 0.02393 0.01984 2.15099 A8 2.04799 -0.00800 0.00064 -0.02090 -0.01922 2.02876 A9 2.10340 -0.00226 0.00142 -0.00302 -0.00057 2.10282 A10 2.06434 0.00109 0.00313 0.01113 0.01296 2.07729 A11 2.11654 0.00021 -0.00078 -0.00414 -0.00430 2.11225 A12 2.10226 -0.00134 -0.00237 -0.00706 -0.00880 2.09346 A13 2.21474 -0.01988 -0.00200 -0.03187 -0.03376 2.18098 A14 2.03697 0.00964 0.00174 0.01473 0.01642 2.05339 A15 2.03136 0.01025 0.00024 0.01718 0.01737 2.04873 A16 2.29788 -0.04108 -0.03092 -0.06240 -0.09258 2.20530 A17 2.02321 0.02782 0.01080 0.05755 0.06798 2.09119 A18 1.96167 0.01334 0.02011 0.00502 0.02475 1.98642 A19 1.72393 0.06944 0.03938 0.10226 0.14168 1.86561 A20 2.34829 -0.04900 -0.02868 -0.08002 -0.10869 2.23960 A21 2.20993 -0.02067 -0.01063 -0.02259 -0.03326 2.17667 A22 2.22667 -0.06490 -0.02068 -0.12999 -0.15074 2.07594 A23 1.91139 0.04796 0.00994 0.09862 0.10849 2.01988 A24 2.14452 0.01682 0.01070 0.03079 0.04143 2.18594 D1 -0.13724 0.00124 -0.00143 0.00677 0.00588 -0.13135 D2 3.04290 -0.00106 -0.00228 0.00659 0.00474 3.04764 D3 1.95055 -0.00059 0.00019 -0.01010 -0.01113 1.93942 D4 -1.15249 -0.00289 -0.00066 -0.01028 -0.01227 -1.16476 D5 -2.50122 0.02086 0.00496 0.04614 0.05199 -2.44922 D6 0.67893 0.01857 0.00411 0.04595 0.05085 0.72978 D7 0.12931 -0.00125 0.00228 -0.00870 -0.00728 0.12203 D8 -3.06100 -0.00617 0.00423 -0.01575 -0.01218 -3.07318 D9 -1.97946 0.00376 0.00282 0.00236 0.00581 -1.97365 D10 1.11342 -0.00116 0.00478 -0.00469 0.00091 1.11433 D11 2.32780 0.02560 0.01104 0.06958 0.08102 2.40881 D12 -0.86251 0.02068 0.01300 0.06253 0.07611 -0.78640 D13 2.78013 -0.00799 -0.00119 -0.02359 -0.02792 2.75220 D14 -0.39847 -0.01074 -0.00216 -0.03992 -0.04521 -0.44368 D15 0.40868 -0.00519 0.00122 -0.02882 -0.02425 0.38443 D16 -2.76991 -0.00794 0.00026 -0.04515 -0.04154 -2.81145 D17 -1.59383 0.00977 0.00433 0.03105 0.03517 -1.55866 D18 1.51077 0.00702 0.00337 0.01472 0.01788 1.52864 D19 0.05340 0.00401 0.00208 0.00733 0.00917 0.06258 D20 -3.09822 -0.00053 -0.00014 -0.00108 -0.00135 -3.09957 D21 -3.12794 0.00626 0.00294 0.00716 0.00999 -3.11795 D22 0.00362 0.00173 0.00072 -0.00125 -0.00054 0.00309 D23 0.01538 -0.00427 -0.00080 -0.01045 -0.01132 0.00406 D24 3.13994 -0.00329 -0.00218 -0.00734 -0.00937 3.13057 D25 -3.11626 0.00022 0.00138 -0.00213 -0.00093 -3.11720 D26 0.00829 0.00120 0.00000 0.00098 0.00102 0.00931 D27 0.00982 -0.00129 -0.00159 -0.00019 -0.00155 0.00827 D28 3.11729 0.00244 -0.00132 0.00698 0.00607 3.12336 D29 -3.11478 -0.00226 -0.00023 -0.00327 -0.00349 -3.11827 D30 -0.00731 0.00146 0.00004 0.00391 0.00413 -0.00318 D31 -0.07621 0.00273 0.00021 0.00706 0.00762 -0.06858 D32 3.10864 0.00852 -0.00088 0.01600 0.01554 3.12418 D33 3.09858 -0.00116 0.00007 -0.00078 -0.00044 3.09814 D34 0.00024 0.00463 -0.00102 0.00816 0.00748 0.00772 Item Value Threshold Converged? Maximum Force 0.168222 0.000450 NO RMS Force 0.036327 0.000300 NO Maximum Displacement 0.590913 0.001800 NO RMS Displacement 0.164712 0.001200 NO Predicted change in Energy=-9.372705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004073 -0.011313 0.007496 2 6 0 0.055304 0.009043 1.522097 3 6 0 1.207533 0.027480 2.222652 4 6 0 2.448131 0.106299 1.515651 5 6 0 2.573315 0.171420 0.141765 6 6 0 1.437534 0.182038 -0.866106 7 17 0 1.616604 0.275904 -2.362555 8 1 0 3.554327 0.245961 -0.305515 9 1 0 3.354260 0.130091 2.097312 10 1 0 1.202923 0.002688 3.306381 11 1 0 -0.893845 -0.027995 2.031574 12 1 0 -0.376743 -0.996276 -0.296499 13 7 0 -1.220193 0.966119 -0.513066 14 8 0 -1.179397 1.408826 -1.647169 15 8 0 -2.129298 1.134494 0.271602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515604 0.000000 3 C 2.521257 1.348610 0.000000 4 C 2.874332 2.394811 1.430086 0.000000 5 C 2.579229 2.876119 2.493225 1.381113 0.000000 6 C 1.689785 2.764779 3.101164 2.588399 1.518524 7 Cl 2.880953 4.195163 4.610117 3.969973 2.682878 8 H 3.573300 3.954676 3.456415 2.135373 1.080741 9 H 3.951086 3.350916 2.152830 1.077017 2.106122 10 H 3.509997 2.121494 1.084022 2.183573 3.452714 11 H 2.214368 1.077878 2.110776 3.384230 3.953775 12 H 1.098902 2.122410 3.147083 3.532630 3.202878 13 N 1.650813 2.585493 3.776115 4.279204 3.930783 14 O 2.480990 3.678060 4.751954 4.985876 4.337546 15 O 2.435959 2.757328 4.020760 4.853627 4.801972 6 7 8 9 10 6 C 0.000000 7 Cl 1.510045 0.000000 8 H 2.190700 2.826143 0.000000 9 H 3.529644 4.788646 2.413924 0.000000 10 H 4.182924 5.690572 4.316720 2.471098 0.000000 11 H 3.725049 5.069820 5.032223 4.251553 2.454080 12 H 2.237068 3.140137 4.122687 4.573775 4.058820 13 N 2.793373 3.456071 4.832986 5.332789 4.624701 14 O 2.993893 3.100469 5.055733 6.017504 5.673652 15 O 3.863138 4.659156 5.781535 5.866127 4.646995 11 12 13 14 15 11 H 0.000000 12 H 2.573885 0.000000 13 N 2.751356 2.146928 0.000000 14 O 3.959690 2.872816 1.218131 0.000000 15 O 2.444428 2.816800 1.212652 2.158530 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259013 0.484028 0.517096 2 6 0 0.451053 1.809680 0.328656 3 6 0 1.749649 1.909591 -0.021224 4 6 0 2.485893 0.716501 -0.303408 5 6 0 1.969006 -0.563213 -0.252084 6 6 0 0.541248 -0.943970 0.097839 7 17 0 0.009379 -2.357042 0.121907 8 1 0 2.597694 -1.406986 -0.498660 9 1 0 3.518442 0.822537 -0.590751 10 1 0 2.231904 2.876488 -0.108640 11 1 0 -0.131913 2.694731 0.525272 12 1 0 -0.477919 0.376427 1.588585 13 7 0 -1.786537 0.587400 -0.100294 14 8 0 -2.363410 -0.436524 -0.420671 15 8 0 -2.263953 1.701402 -0.140255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3098057 1.2060874 0.6499798 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.9785422025 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.43D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.923654 0.010402 0.008438 0.382994 Ang= 45.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.558908836 A.U. after 17 cycles NFock= 17 Conv=0.76D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019913944 0.013918028 -0.027281344 2 6 0.000384307 0.001983655 -0.021445297 3 6 0.007495010 0.000299213 -0.005445495 4 6 -0.011650162 -0.000428564 -0.002526352 5 6 -0.034204468 0.002005391 -0.058192478 6 6 -0.012566209 -0.012900593 0.232818828 7 17 0.008055140 0.007228471 -0.124407592 8 1 0.005276538 0.000333378 0.000459313 9 1 0.007434035 0.000551941 0.002392271 10 1 0.000233576 -0.000128857 0.000292204 11 1 -0.007125383 0.000479885 -0.001310966 12 1 -0.001227146 -0.000719304 -0.002405431 13 7 -0.006358584 0.005287067 -0.007169366 14 8 0.016698257 -0.010160081 0.005161115 15 8 0.007641142 -0.007749631 0.009060591 ------------------------------------------------------------------- Cartesian Forces: Max 0.232818828 RMS 0.041523638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124692030 RMS 0.019643070 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.85D-02 DEPred=-9.37D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 8.4853D-01 1.6646D+00 Trust test= 9.44D-01 RLast= 5.55D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.01183 0.01353 0.01521 Eigenvalues --- 0.01566 0.01669 0.01754 0.02001 0.02251 Eigenvalues --- 0.03875 0.06541 0.07198 0.10936 0.15803 Eigenvalues --- 0.15993 0.15997 0.15998 0.18216 0.20114 Eigenvalues --- 0.21419 0.21998 0.23923 0.24466 0.24921 Eigenvalues --- 0.26139 0.28329 0.29397 0.32641 0.34626 Eigenvalues --- 0.35326 0.35401 0.40334 0.42198 0.49114 Eigenvalues --- 0.58314 0.99305 0.99466 1.48232 RFO step: Lambda=-5.61701797D-02 EMin= 2.30430044D-03 Quartic linear search produced a step of 0.49352. Iteration 1 RMS(Cart)= 0.13235688 RMS(Int)= 0.01368045 Iteration 2 RMS(Cart)= 0.02181427 RMS(Int)= 0.00211936 Iteration 3 RMS(Cart)= 0.00012468 RMS(Int)= 0.00211635 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00211635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86408 -0.02468 0.00329 -0.08585 -0.08320 2.78088 R2 3.19323 -0.05765 -0.04972 -0.19428 -0.24146 2.95177 R3 2.07662 0.00174 0.00324 0.00538 0.00862 2.08525 R4 3.11959 -0.02303 0.00738 -0.11577 -0.10839 3.01120 R5 2.54850 0.00627 0.03010 0.01130 0.03827 2.58677 R6 2.03689 0.00564 -0.00545 0.02112 0.01567 2.05256 R7 2.70247 -0.00076 0.01053 0.00082 0.00882 2.71129 R8 2.04850 0.00029 0.00075 0.00081 0.00157 2.05007 R9 2.60993 -0.00272 0.11721 -0.04455 0.07307 2.68300 R10 2.03527 0.00756 -0.09152 0.10340 0.01188 2.04715 R11 2.86959 -0.06589 -0.05595 -0.17802 -0.23090 2.63869 R12 2.04231 0.00462 0.06591 0.00100 0.06692 2.10922 R13 2.85357 0.12469 0.03830 0.04674 0.08505 2.93862 R14 2.30193 -0.00794 -0.00578 -0.00890 -0.01468 2.28725 R15 2.29158 -0.00094 0.00893 -0.00359 0.00534 2.29692 A1 2.07880 -0.00515 -0.02329 -0.02816 -0.04652 2.03228 A2 1.87570 0.00274 0.00492 0.03024 0.03320 1.90891 A3 1.90948 0.00549 0.09028 0.01146 0.09790 2.00737 A4 1.82711 0.00164 0.00247 0.01213 0.01264 1.83976 A5 1.98051 -0.00304 -0.06564 -0.01588 -0.08015 1.90036 A6 1.75836 -0.00084 -0.00604 -0.00144 -0.01250 1.74586 A7 2.15099 -0.00841 0.00979 -0.03382 -0.02837 2.12262 A8 2.02876 -0.00042 -0.00949 -0.01359 -0.02093 2.00783 A9 2.10282 0.00885 -0.00028 0.04752 0.04945 2.15227 A10 2.07729 -0.00092 0.00639 0.01394 0.01378 2.09108 A11 2.11225 0.00069 -0.00212 -0.00559 -0.00449 2.10775 A12 2.09346 0.00021 -0.00434 -0.00847 -0.00959 2.08387 A13 2.18098 -0.00495 -0.01666 -0.01207 -0.03138 2.14960 A14 2.05339 0.00453 0.00810 0.02000 0.02939 2.08278 A15 2.04873 0.00042 0.00857 -0.00808 0.00180 2.05053 A16 2.20530 -0.01466 -0.04569 -0.07075 -0.11318 2.09212 A17 2.09119 0.00467 0.03355 0.01528 0.04721 2.13840 A18 1.98642 0.00999 0.01222 0.05535 0.06594 2.05236 A19 1.86561 0.03398 0.06992 0.12853 0.20375 2.06935 A20 2.23960 -0.02664 -0.05364 -0.10704 -0.16332 2.07628 A21 2.17667 -0.00737 -0.01641 -0.02113 -0.04021 2.13646 A22 2.07594 -0.01762 -0.07439 -0.06780 -0.14223 1.93370 A23 2.01988 -0.00736 0.05354 -0.04628 0.00723 2.02711 A24 2.18594 0.02500 0.02045 0.11524 0.13565 2.32159 D1 -0.13135 -0.00028 0.00290 -0.01816 -0.01418 -0.14553 D2 3.04764 -0.00114 0.00234 -0.02283 -0.01988 3.02776 D3 1.93942 0.00069 -0.00549 0.00361 -0.00271 1.93671 D4 -1.16476 -0.00017 -0.00606 -0.00106 -0.00842 -1.17318 D5 -2.44922 0.00350 0.02566 0.02154 0.05019 -2.39903 D6 0.72978 0.00264 0.02510 0.01687 0.04449 0.77426 D7 0.12203 0.00187 -0.00359 0.02229 0.01849 0.14052 D8 -3.07318 0.00139 -0.00601 0.03047 0.02307 -3.05011 D9 -1.97365 0.00020 0.00287 -0.00919 -0.00506 -1.97871 D10 1.11433 -0.00027 0.00045 -0.00102 -0.00048 1.11385 D11 2.40881 0.00158 0.03998 -0.00740 0.03563 2.44444 D12 -0.78640 0.00111 0.03756 0.00078 0.04021 -0.74619 D13 2.75220 -0.00403 -0.01378 -0.04536 -0.06114 2.69106 D14 -0.44368 -0.00301 -0.02231 -0.01944 -0.04377 -0.48744 D15 0.38443 0.00091 -0.01197 -0.00085 -0.01044 0.37398 D16 -2.81145 0.00192 -0.02050 0.02506 0.00693 -2.80452 D17 -1.55866 0.00061 0.01736 -0.00812 0.00886 -1.54980 D18 1.52864 0.00162 0.00882 0.01779 0.02624 1.55489 D19 0.06258 0.00106 0.00453 0.01073 0.01586 0.07843 D20 -3.09957 -0.00000 -0.00067 0.00390 0.00295 -3.09662 D21 -3.11795 0.00175 0.00493 0.01424 0.02042 -3.09753 D22 0.00309 0.00068 -0.00027 0.00741 0.00751 0.01060 D23 0.00406 -0.00063 -0.00559 0.00328 -0.00293 0.00114 D24 3.13057 -0.00100 -0.00462 -0.00830 -0.01375 3.11682 D25 -3.11720 0.00042 -0.00046 0.01001 0.00975 -3.10745 D26 0.00931 0.00005 0.00050 -0.00157 -0.00107 0.00824 D27 0.00827 -0.00078 -0.00076 -0.00834 -0.00993 -0.00166 D28 3.12336 -0.00033 0.00300 -0.01299 -0.01006 3.11330 D29 -3.11827 -0.00045 -0.00172 0.00299 0.00048 -3.11779 D30 -0.00318 0.00001 0.00204 -0.00166 0.00035 -0.00283 D31 -0.06858 -0.00025 0.00376 -0.00637 -0.00203 -0.07062 D32 3.12418 0.00102 0.00767 -0.01059 -0.00238 3.12180 D33 3.09814 -0.00064 -0.00022 -0.00157 -0.00183 3.09631 D34 0.00772 0.00063 0.00369 -0.00578 -0.00218 0.00554 Item Value Threshold Converged? Maximum Force 0.124692 0.000450 NO RMS Force 0.019643 0.000300 NO Maximum Displacement 0.739112 0.001800 NO RMS Displacement 0.143653 0.001200 NO Predicted change in Energy=-3.316006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017726 -0.013412 0.077302 2 6 0 0.029029 -0.013975 1.548137 3 6 0 1.216851 -0.001596 2.228361 4 6 0 2.451395 0.109859 1.505869 5 6 0 2.516919 0.212048 0.091286 6 6 0 1.341023 0.204688 -0.661690 7 17 0 1.342501 0.339103 -2.210919 8 1 0 3.481912 0.324814 -0.458137 9 1 0 3.385639 0.142212 2.053306 10 1 0 1.236118 -0.044082 3.312210 11 1 0 -0.939060 -0.056017 2.038853 12 1 0 -0.391082 -0.989331 -0.277412 13 7 0 -1.112964 0.951637 -0.561632 14 8 0 -0.788275 1.291036 -1.677140 15 8 0 -2.097754 1.167794 0.117227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471578 0.000000 3 C 2.480197 1.368861 0.000000 4 C 2.855268 2.425898 1.434753 0.000000 5 C 2.544691 2.891903 2.510560 1.419782 0.000000 6 C 1.562010 2.579240 2.900063 2.437258 1.396337 7 Cl 2.685226 3.997546 4.454108 3.885449 2.587576 8 H 3.556481 4.007782 3.529068 2.228338 1.116151 9 H 3.938490 3.398003 2.180588 1.083303 2.146876 10 H 3.469538 2.137738 1.084852 2.182536 3.475688 11 H 2.167568 1.086170 2.164909 3.436099 3.976012 12 H 1.103465 2.111977 3.136873 3.531004 3.167921 13 N 1.593456 2.586055 3.757759 4.205687 3.761561 14 O 2.318060 3.573997 4.576502 4.692781 3.900751 15 O 2.392354 2.822638 4.100118 4.872608 4.712677 6 7 8 9 10 6 C 0.000000 7 Cl 1.555050 0.000000 8 H 2.153896 2.765778 0.000000 9 H 3.399347 4.732525 2.519912 0.000000 10 H 3.983060 5.537427 4.403997 2.497996 0.000000 11 H 3.543963 4.839649 5.091659 4.329264 2.520512 12 H 2.138584 2.916933 4.093864 4.579985 4.052983 13 N 2.567098 3.020704 4.638588 5.265975 4.638566 14 O 2.597153 2.394014 4.544673 5.714682 5.547461 15 O 3.655061 4.235840 5.672242 5.904897 4.774019 11 12 13 14 15 11 H 0.000000 12 H 2.556646 0.000000 13 N 2.794303 2.090276 0.000000 14 O 3.955489 2.705009 1.210361 0.000000 15 O 2.555960 2.778787 1.215477 2.224787 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045671 0.584675 0.506603 2 6 0 1.044902 1.555663 0.323914 3 6 0 2.310029 1.158387 -0.015805 4 6 0 2.572409 -0.224063 -0.295992 5 6 0 1.572714 -1.230779 -0.242000 6 6 0 0.261831 -0.891512 0.098942 7 17 0 -0.884172 -1.941351 0.150870 8 1 0 1.782997 -2.299047 -0.487719 9 1 0 3.571251 -0.526386 -0.586612 10 1 0 3.113315 1.881868 -0.106416 11 1 0 0.774162 2.591220 0.508536 12 1 0 -0.323190 0.542429 1.573765 13 7 0 -1.443319 1.014132 -0.126841 14 8 0 -2.111901 0.040771 -0.392431 15 8 0 -1.648308 2.209195 -0.211622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5235186 1.2696670 0.7195316 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 601.0897636277 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 7.40D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.985025 0.013669 0.004835 0.171798 Ang= 19.86 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.579458861 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026734079 0.000384006 -0.016364819 2 6 0.001678856 0.001251142 0.003814561 3 6 -0.001262739 0.001757423 -0.008557978 4 6 -0.005526624 0.001141624 -0.020330197 5 6 0.007461868 0.002005845 0.009373176 6 6 -0.014806811 -0.015038311 0.105453396 7 17 0.031817169 -0.006845386 -0.102255948 8 1 -0.014901837 -0.002059906 0.013617676 9 1 0.001520186 -0.000332932 0.002526658 10 1 -0.000060328 -0.000114425 -0.000200498 11 1 0.001462625 -0.000272384 0.003499607 12 1 -0.001499512 -0.000713121 0.002387012 13 7 0.009251163 -0.005883683 0.012374163 14 8 -0.048847684 0.024113280 0.005769775 15 8 0.006979588 0.000606828 -0.011106585 ------------------------------------------------------------------- Cartesian Forces: Max 0.105453396 RMS 0.025229459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101311724 RMS 0.023430130 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.06D-02 DEPred=-3.32D-02 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 1.4270D+00 1.6962D+00 Trust test= 6.20D-01 RLast= 5.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00241 0.01184 0.01386 0.01534 Eigenvalues --- 0.01565 0.01676 0.01780 0.01986 0.02254 Eigenvalues --- 0.04156 0.06346 0.07320 0.11025 0.15304 Eigenvalues --- 0.15992 0.15995 0.16009 0.16256 0.20786 Eigenvalues --- 0.21887 0.22119 0.24295 0.24806 0.25861 Eigenvalues --- 0.27193 0.28797 0.32639 0.34530 0.35318 Eigenvalues --- 0.35401 0.38895 0.41733 0.48903 0.53010 Eigenvalues --- 0.59873 0.99088 0.99744 1.29793 RFO step: Lambda=-4.56525197D-02 EMin= 2.30151757D-03 Quartic linear search produced a step of -0.29608. Iteration 1 RMS(Cart)= 0.11731662 RMS(Int)= 0.00768726 Iteration 2 RMS(Cart)= 0.00823455 RMS(Int)= 0.00129566 Iteration 3 RMS(Cart)= 0.00004713 RMS(Int)= 0.00129527 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00129527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78088 0.00610 0.02463 -0.03780 -0.01349 2.76739 R2 2.95177 0.01536 0.07149 -0.11836 -0.04747 2.90430 R3 2.08525 0.00037 -0.00255 0.00680 0.00424 2.08949 R4 3.01120 0.03100 0.03209 0.01291 0.04500 3.05620 R5 2.58677 -0.01419 -0.01133 0.01494 0.00402 2.59079 R6 2.05256 0.00029 -0.00464 0.00854 0.00390 2.05646 R7 2.71129 -0.01707 -0.00261 -0.01750 -0.01943 2.69186 R8 2.05007 -0.00020 -0.00046 0.00096 0.00049 2.05057 R9 2.68300 -0.02675 -0.02164 0.05100 0.02967 2.71267 R10 2.04715 0.00258 -0.00352 -0.01132 -0.01484 2.03230 R11 2.63869 0.00113 0.06837 -0.15392 -0.08600 2.55270 R12 2.10922 -0.01980 -0.01981 0.03160 0.01179 2.12101 R13 2.93862 0.10131 -0.02518 0.11647 0.09129 3.02991 R14 2.28725 -0.01166 0.00435 -0.01774 -0.01339 2.27386 R15 2.29692 -0.01175 -0.00158 -0.00220 -0.00378 2.29313 A1 2.03228 -0.01344 0.01377 -0.07118 -0.05683 1.97546 A2 1.90891 0.00649 -0.00983 0.01459 0.00289 1.91179 A3 2.00737 -0.05710 -0.02899 -0.06144 -0.08676 1.92062 A4 1.83976 -0.00649 -0.00374 -0.01239 -0.01818 1.82157 A5 1.90036 0.07314 0.02373 0.13993 0.16211 2.06247 A6 1.74586 0.00203 0.00370 0.00224 0.00436 1.75023 A7 2.12262 0.00981 0.00840 0.01595 0.02398 2.14660 A8 2.00783 -0.00077 0.00620 -0.02213 -0.01573 1.99210 A9 2.15227 -0.00909 -0.01464 0.00646 -0.00805 2.14422 A10 2.09108 0.00072 -0.00408 0.00774 0.00445 2.09553 A11 2.10775 -0.00045 0.00133 -0.00199 -0.00108 2.10667 A12 2.08387 -0.00009 0.00284 -0.00553 -0.00308 2.08079 A13 2.14960 0.00011 0.00929 -0.03684 -0.02697 2.12263 A14 2.08278 -0.00147 -0.00870 0.02331 0.01420 2.09698 A15 2.05053 0.00142 -0.00053 0.01399 0.01305 2.06357 A16 2.09212 0.01310 0.03351 -0.05390 -0.02095 2.07117 A17 2.13840 -0.01127 -0.01398 0.01301 -0.00073 2.13767 A18 2.05236 -0.00190 -0.01953 0.04108 0.02183 2.07420 A19 2.06935 -0.00945 -0.06033 0.14321 0.08069 2.15005 A20 2.07628 0.04841 0.04836 -0.01300 0.03437 2.11065 A21 2.13646 -0.03914 0.01191 -0.13403 -0.12196 2.01450 A22 1.93370 0.07714 0.04211 0.05559 0.09770 2.03140 A23 2.02711 -0.03189 -0.00214 -0.04820 -0.05035 1.97676 A24 2.32159 -0.04524 -0.04016 -0.00765 -0.04782 2.27377 D1 -0.14553 0.00970 0.00420 0.05049 0.05396 -0.09157 D2 3.02776 0.01185 0.00589 0.04070 0.04644 3.07420 D3 1.93671 -0.00299 0.00080 -0.00309 -0.00362 1.93309 D4 -1.17318 -0.00084 0.00249 -0.01288 -0.01114 -1.18432 D5 -2.39903 -0.02845 -0.01486 -0.02553 -0.04286 -2.44189 D6 0.77426 -0.02630 -0.01317 -0.03533 -0.05038 0.72388 D7 0.14052 -0.00462 -0.00547 -0.02709 -0.03240 0.10811 D8 -3.05011 -0.00961 -0.00683 -0.11633 -0.12514 3.10794 D9 -1.97871 0.00038 0.00150 0.00814 0.00935 -1.96936 D10 1.11385 -0.00461 0.00014 -0.08110 -0.08338 1.03046 D11 2.44444 -0.02754 -0.01055 -0.04342 -0.05490 2.38954 D12 -0.74619 -0.03253 -0.01190 -0.13267 -0.14764 -0.89383 D13 2.69106 0.00586 0.01810 -0.02171 -0.00440 2.68666 D14 -0.48744 0.00510 0.01296 -0.02789 -0.01574 -0.50318 D15 0.37398 0.00659 0.00309 0.00148 0.00662 0.38060 D16 -2.80452 0.00584 -0.00205 -0.00471 -0.00472 -2.80924 D17 -1.54980 -0.01012 -0.00262 -0.02983 -0.03369 -1.58349 D18 1.55489 -0.01088 -0.00777 -0.03602 -0.04503 1.50986 D19 0.07843 -0.00821 -0.00470 -0.02170 -0.02736 0.05107 D20 -3.09662 -0.00195 -0.00087 -0.01423 -0.01538 -3.11200 D21 -3.09753 -0.01034 -0.00605 -0.01159 -0.01926 -3.11679 D22 0.01060 -0.00409 -0.00222 -0.00411 -0.00727 0.00332 D23 0.00114 0.00172 0.00087 -0.01617 -0.01516 -0.01402 D24 3.11682 0.00425 0.00407 0.00620 0.01018 3.12701 D25 -3.10745 -0.00444 -0.00289 -0.02361 -0.02700 -3.13445 D26 0.00824 -0.00191 0.00032 -0.00124 -0.00166 0.00658 D27 -0.00166 0.00495 0.00294 0.02838 0.03110 0.02944 D28 3.11330 0.00180 0.00298 0.03738 0.03915 -3.13073 D29 -3.11779 0.00250 -0.00014 0.00626 0.00619 -3.11160 D30 -0.00283 -0.00064 -0.00010 0.01525 0.01424 0.01141 D31 -0.07062 -0.00380 0.00060 -0.01028 -0.00918 -0.07980 D32 3.12180 -0.00125 0.00071 0.07826 0.07460 -3.08679 D33 3.09631 -0.00065 0.00054 -0.01850 -0.01663 3.07969 D34 0.00554 0.00189 0.00065 0.07004 0.06715 0.07269 Item Value Threshold Converged? Maximum Force 0.101312 0.000450 NO RMS Force 0.023430 0.000300 NO Maximum Displacement 0.499961 0.001800 NO RMS Displacement 0.118269 0.001200 NO Predicted change in Energy=-3.283046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004989 0.021631 0.013990 2 6 0 0.041112 0.012569 1.477958 3 6 0 1.208855 0.031811 2.196021 4 6 0 2.459986 0.125052 1.521410 5 6 0 2.540281 0.183700 0.089375 6 6 0 1.393524 0.183722 -0.624550 7 17 0 1.574515 0.171817 -2.217615 8 1 0 3.518458 0.247025 -0.457356 9 1 0 3.376128 0.153785 2.083948 10 1 0 1.193088 -0.003388 3.280449 11 1 0 -0.939687 -0.034791 1.947045 12 1 0 -0.353198 -0.957919 -0.353133 13 7 0 -1.190561 0.979139 -0.505046 14 8 0 -1.052844 1.461620 -1.598718 15 8 0 -2.120121 1.049006 0.271843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464441 0.000000 3 C 2.492119 1.370989 0.000000 4 C 2.882711 2.421878 1.424473 0.000000 5 C 2.541585 2.864139 2.496743 1.435483 0.000000 6 C 1.536892 2.505763 2.830689 2.397066 1.350830 7 Cl 2.732403 4.004240 4.430970 3.842727 2.501009 8 H 3.552103 3.986520 3.524343 2.247389 1.122388 9 H 3.958127 3.392565 2.173593 1.075449 2.162836 10 H 3.475911 2.139223 1.085113 2.171577 3.468845 11 H 2.152278 1.088234 2.163945 3.429941 3.950805 12 H 1.105710 2.109555 3.149249 3.549753 3.141867 13 N 1.617270 2.526575 3.735023 4.261746 3.860731 14 O 2.406949 3.572453 4.643240 4.884832 4.170525 15 O 2.374464 2.683253 3.977340 4.836578 4.743564 6 7 8 9 10 6 C 0.000000 7 Cl 1.603358 0.000000 8 H 2.132441 2.623563 0.000000 9 H 3.356721 4.663645 2.546994 0.000000 10 H 3.914614 5.514063 4.409222 2.494390 0.000000 11 H 3.479184 4.869116 5.073029 4.322101 2.515488 12 H 2.104293 2.910098 4.056165 4.591636 4.062641 13 N 2.706375 3.351164 4.765829 5.314014 4.580078 14 O 2.926899 2.991594 4.865670 5.906628 5.567470 15 O 3.727994 4.540616 5.741818 5.856099 4.597455 11 12 13 14 15 11 H 0.000000 12 H 2.546951 0.000000 13 N 2.665286 2.115762 0.000000 14 O 3.850258 2.809832 1.203275 0.000000 15 O 2.318263 2.745972 1.213475 2.192790 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325825 0.421061 0.476187 2 6 0 0.240781 1.764608 0.340434 3 6 0 1.545864 1.992254 -0.012476 4 6 0 2.401543 0.897591 -0.326560 5 6 0 1.938856 -0.460039 -0.268486 6 6 0 0.649366 -0.691727 0.060566 7 17 0 0.236062 -2.236372 0.178930 8 1 0 2.603211 -1.333768 -0.502975 9 1 0 3.421768 1.075431 -0.616570 10 1 0 1.934418 3.003442 -0.075694 11 1 0 -0.458087 2.567339 0.567279 12 1 0 -0.538810 0.215475 1.541536 13 7 0 -1.825029 0.387953 -0.129495 14 8 0 -2.217969 -0.677721 -0.526744 15 8 0 -2.395014 1.456751 -0.056621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4173261 1.2393642 0.6890252 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.1816327731 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 7.36D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.975857 -0.012196 -0.005202 -0.218006 Ang= -25.23 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.597683164 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026482865 -0.003100095 -0.008379723 2 6 -0.002688435 -0.002537207 0.012514748 3 6 -0.001431313 0.000533504 -0.004396788 4 6 -0.007162157 0.000636825 -0.030086756 5 6 0.034606151 0.003639882 0.047423104 6 6 -0.037039345 -0.002011176 0.028938291 7 17 -0.005202284 0.001064645 -0.071793252 8 1 -0.018824324 -0.001616016 0.015880428 9 1 0.006141368 0.000035661 0.005695619 10 1 -0.000892136 -0.000029962 -0.000283854 11 1 0.003633466 0.001133043 0.003966444 12 1 -0.002620531 0.001392130 0.002252481 13 7 0.003550908 -0.002706793 0.006192480 14 8 -0.000231152 0.002918389 -0.002735115 15 8 0.001676918 0.000647171 -0.005188108 ------------------------------------------------------------------- Cartesian Forces: Max 0.071793252 RMS 0.017393767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070737320 RMS 0.011921126 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.82D-02 DEPred=-3.28D-02 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 2.4000D+00 1.2607D+00 Trust test= 5.55D-01 RLast= 4.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00246 0.01207 0.01444 0.01561 Eigenvalues --- 0.01574 0.01682 0.01782 0.01985 0.02254 Eigenvalues --- 0.04120 0.06586 0.07029 0.11226 0.15875 Eigenvalues --- 0.15997 0.15999 0.16062 0.17941 0.21428 Eigenvalues --- 0.21832 0.22038 0.24237 0.24825 0.26048 Eigenvalues --- 0.27175 0.28570 0.32638 0.34494 0.35325 Eigenvalues --- 0.35401 0.38962 0.41882 0.48835 0.55678 Eigenvalues --- 0.66844 0.98045 0.99508 1.12879 RFO step: Lambda=-1.87077568D-02 EMin= 2.29687579D-03 Quartic linear search produced a step of -0.21305. Iteration 1 RMS(Cart)= 0.05154474 RMS(Int)= 0.00233727 Iteration 2 RMS(Cart)= 0.00261879 RMS(Int)= 0.00078005 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00078004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76739 0.01114 0.00287 0.04423 0.04737 2.81477 R2 2.90430 -0.01746 0.01011 0.02083 0.03190 2.93621 R3 2.08949 -0.00113 -0.00090 -0.00340 -0.00430 2.08519 R4 3.05620 -0.00263 -0.00959 0.04425 0.03466 3.09086 R5 2.59079 -0.01018 -0.00086 -0.02045 -0.02190 2.56890 R6 2.05646 -0.00161 -0.00083 -0.00754 -0.00837 2.04809 R7 2.69186 -0.00541 0.00414 -0.01746 -0.01426 2.67761 R8 2.05057 -0.00027 -0.00011 -0.00072 -0.00083 2.04974 R9 2.71267 -0.02416 -0.00632 -0.03604 -0.04274 2.66993 R10 2.03230 0.00821 0.00316 0.05439 0.05755 2.08986 R11 2.55270 0.03886 0.01832 0.09755 0.11642 2.66912 R12 2.12101 -0.02423 -0.00251 -0.06751 -0.07002 2.05099 R13 3.02991 0.07074 -0.01945 0.05583 0.03638 3.06629 R14 2.27386 0.00363 0.00285 0.00087 0.00373 2.27759 R15 2.29313 -0.00457 0.00081 -0.00589 -0.00509 2.28805 A1 1.97546 0.01030 0.01211 0.02284 0.03568 2.01114 A2 1.91179 -0.00295 -0.00061 0.00079 -0.00038 1.91141 A3 1.92062 0.00032 0.01848 -0.03319 -0.01535 1.90526 A4 1.82157 0.00105 0.00387 0.00563 0.00939 1.83096 A5 2.06247 -0.01166 -0.03454 0.00402 -0.03067 2.03179 A6 1.75023 0.00215 -0.00093 -0.00016 -0.00027 1.74996 A7 2.14660 -0.00250 -0.00511 0.00606 0.00118 2.14778 A8 1.99210 0.00651 0.00335 0.02851 0.03174 2.02385 A9 2.14422 -0.00399 0.00172 -0.03459 -0.03298 2.11124 A10 2.09553 -0.00002 -0.00095 -0.00268 -0.00469 2.09084 A11 2.10667 -0.00090 0.00023 -0.00309 -0.00234 2.10433 A12 2.08079 0.00090 0.00066 0.00569 0.00687 2.08766 A13 2.12263 0.00460 0.00575 0.00972 0.01462 2.13726 A14 2.09698 -0.00397 -0.00302 -0.01627 -0.01897 2.07800 A15 2.06357 -0.00062 -0.00278 0.00654 0.00409 2.06767 A16 2.07117 0.00756 0.00446 0.04258 0.04780 2.11897 A17 2.13767 -0.00873 0.00016 -0.04028 -0.04055 2.09712 A18 2.07420 0.00119 -0.00465 -0.00245 -0.00748 2.06672 A19 2.15005 -0.02003 -0.01719 -0.07819 -0.09550 2.05455 A20 2.11065 -0.00964 -0.00732 0.03040 0.01977 2.13042 A21 2.01450 0.02974 0.02598 0.06105 0.08372 2.09822 A22 2.03140 -0.00020 -0.02081 0.06132 0.04050 2.07190 A23 1.97676 0.00337 0.01073 0.00067 0.01139 1.98814 A24 2.27377 -0.00316 0.01019 -0.06178 -0.05160 2.22217 D1 -0.09157 -0.00255 -0.01150 -0.01384 -0.02548 -0.11705 D2 3.07420 -0.00346 -0.00989 -0.01272 -0.02270 3.05151 D3 1.93309 0.00307 0.00077 0.00747 0.00849 1.94158 D4 -1.18432 0.00215 0.00237 0.00859 0.01127 -1.17305 D5 -2.44189 0.00424 0.00913 -0.00904 0.00033 -2.44156 D6 0.72388 0.00333 0.01073 -0.00793 0.00311 0.72700 D7 0.10811 0.00004 0.00690 -0.00782 -0.00040 0.10771 D8 3.10794 0.00304 0.02666 0.11417 0.14000 -3.03525 D9 -1.96936 -0.00252 -0.00199 -0.02446 -0.02611 -1.99547 D10 1.03046 0.00048 0.01776 0.09753 0.11429 1.14475 D11 2.38954 -0.00036 0.01170 -0.02991 -0.01754 2.37199 D12 -0.89383 0.00264 0.03145 0.09208 0.12286 -0.77097 D13 2.68666 0.00138 0.00094 -0.01083 -0.00889 2.67777 D14 -0.50318 0.00147 0.00335 -0.00887 -0.00451 -0.50770 D15 0.38060 -0.00298 -0.00141 -0.01402 -0.01658 0.36402 D16 -2.80924 -0.00290 0.00101 -0.01206 -0.01221 -2.82144 D17 -1.58349 -0.00078 0.00718 -0.02241 -0.01509 -1.59858 D18 1.50986 -0.00070 0.00959 -0.02045 -0.01071 1.49915 D19 0.05107 0.00124 0.00583 0.00754 0.01382 0.06490 D20 -3.11200 0.00016 0.00328 0.00329 0.00660 -3.10540 D21 -3.11679 0.00238 0.00410 0.00724 0.01181 -3.10497 D22 0.00332 0.00130 0.00155 0.00300 0.00460 0.00792 D23 -0.01402 -0.00020 0.00323 0.01196 0.01494 0.00092 D24 3.12701 -0.00048 -0.00217 -0.00659 -0.00932 3.11768 D25 -3.13445 0.00088 0.00575 0.01624 0.02220 -3.11225 D26 0.00658 0.00061 0.00035 -0.00230 -0.00206 0.00452 D27 0.02944 -0.00078 -0.00662 -0.02581 -0.03342 -0.00398 D28 -3.13073 0.00021 -0.00834 -0.03535 -0.04462 3.10784 D29 -3.11160 -0.00050 -0.00132 -0.00760 -0.00928 -3.12089 D30 0.01141 0.00048 -0.00303 -0.01714 -0.02048 -0.00907 D31 -0.07980 0.00111 0.00196 0.02488 0.02659 -0.05321 D32 -3.08679 0.00096 -0.01589 -0.08940 -0.10667 3.08972 D33 3.07969 0.00027 0.00354 0.03450 0.03797 3.11765 D34 0.07269 0.00012 -0.01431 -0.07979 -0.09529 -0.02259 Item Value Threshold Converged? Maximum Force 0.070737 0.000450 NO RMS Force 0.011921 0.000300 NO Maximum Displacement 0.200679 0.001800 NO RMS Displacement 0.050619 0.001200 NO Predicted change in Energy=-8.452199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015924 -0.014886 0.002516 2 6 0 0.055148 0.014890 1.491213 3 6 0 1.213600 0.034226 2.202260 4 6 0 2.455276 0.106059 1.523460 5 6 0 2.547175 0.160657 0.114642 6 6 0 1.393184 0.141514 -0.699555 7 17 0 1.528136 0.278011 -2.310770 8 1 0 3.516682 0.246653 -0.365580 9 1 0 3.389196 0.144156 2.114530 10 1 0 1.195514 0.021905 3.286714 11 1 0 -0.906005 -0.005754 1.991600 12 1 0 -0.366149 -0.992910 -0.336679 13 7 0 -1.183892 0.964831 -0.522675 14 8 0 -1.091041 1.457662 -1.618630 15 8 0 -2.108221 1.067762 0.252576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489511 0.000000 3 C 2.505137 1.359401 0.000000 4 C 2.877210 2.402075 1.416929 0.000000 5 C 2.539807 2.850682 2.480434 1.412867 0.000000 6 C 1.553773 2.570182 2.909345 2.463958 1.412437 7 Cl 2.779185 4.085829 4.530541 3.948478 2.633408 8 H 3.529760 3.934922 3.455881 2.171364 1.085335 9 H 3.983072 3.394276 2.180138 1.105904 2.169983 10 H 3.489806 2.127042 1.084675 2.168674 3.450838 11 H 2.192371 1.083803 2.130422 3.395565 3.933842 12 H 1.103433 2.129399 3.161776 3.553631 3.165733 13 N 1.635612 2.548206 3.746901 4.262359 3.869590 14 O 2.453953 3.614756 4.683667 4.927060 4.233564 15 O 2.397217 2.706091 3.987977 4.833790 4.744953 6 7 8 9 10 6 C 0.000000 7 Cl 1.622609 0.000000 8 H 2.152170 2.781917 0.000000 9 H 3.450093 4.802577 2.485499 0.000000 10 H 3.992959 5.613204 4.333311 2.490221 0.000000 11 H 3.542636 4.951359 5.017984 4.299574 2.468697 12 H 2.124582 3.016719 4.075994 4.626442 4.074018 13 N 2.711173 3.320256 4.757715 5.342424 4.589350 14 O 2.957756 2.954780 4.926235 5.977818 5.599298 15 O 3.744907 4.518578 5.718031 5.877204 4.605918 11 12 13 14 15 11 H 0.000000 12 H 2.585886 0.000000 13 N 2.709398 2.129799 0.000000 14 O 3.899947 2.859051 1.205247 0.000000 15 O 2.371069 2.761957 1.210782 2.165200 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197468 0.483012 0.513505 2 6 0 0.632712 1.704239 0.318447 3 6 0 1.944615 1.660416 -0.035054 4 6 0 2.558168 0.413402 -0.311094 5 6 0 1.856010 -0.810310 -0.235606 6 6 0 0.491806 -0.854972 0.127616 7 17 0 -0.305370 -2.268233 0.135513 8 1 0 2.354700 -1.741371 -0.485380 9 1 0 3.619938 0.393767 -0.619772 10 1 0 2.520176 2.574478 -0.133740 11 1 0 0.135641 2.649892 0.500902 12 1 0 -0.448668 0.374918 1.582513 13 7 0 -1.686894 0.740851 -0.111279 14 8 0 -2.326325 -0.206533 -0.493658 15 8 0 -2.035836 1.899983 -0.085863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3785172 1.2346861 0.6767932 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.5689035766 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 7.32D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994441 -0.000664 0.000428 0.105293 Ang= -12.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.604134600 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021897013 0.002921782 -0.010160156 2 6 -0.004994838 -0.002376907 -0.004076483 3 6 0.000181135 -0.000012333 0.000417689 4 6 0.010131170 0.000779273 -0.010566405 5 6 -0.012626817 -0.000643776 0.001758751 6 6 -0.007220478 0.003743182 0.063403087 7 17 -0.000092788 -0.000189239 -0.038932516 8 1 0.000144666 -0.000470234 0.000463303 9 1 -0.009931591 -0.000146024 -0.007337316 10 1 -0.000510027 0.000008764 0.000089413 11 1 -0.001358839 0.000098508 -0.000136223 12 1 -0.003241001 0.000395402 0.001880917 13 7 -0.004150591 0.003331738 0.001109228 14 8 0.009909396 -0.002591486 -0.003497578 15 8 0.001863590 -0.004848652 0.005584290 ------------------------------------------------------------------- Cartesian Forces: Max 0.063403087 RMS 0.012465556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038635676 RMS 0.006927253 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.45D-03 DEPred=-8.45D-03 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 2.4000D+00 1.1178D+00 Trust test= 7.63D-01 RLast= 3.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00242 0.01207 0.01471 0.01569 Eigenvalues --- 0.01611 0.01683 0.01769 0.01997 0.02251 Eigenvalues --- 0.04134 0.06598 0.07043 0.12236 0.15652 Eigenvalues --- 0.15993 0.16003 0.16055 0.18497 0.21143 Eigenvalues --- 0.21521 0.22051 0.23637 0.24989 0.25794 Eigenvalues --- 0.27039 0.29565 0.32640 0.33748 0.35319 Eigenvalues --- 0.35401 0.41473 0.42874 0.49399 0.54424 Eigenvalues --- 0.65090 0.73656 0.99391 1.00763 RFO step: Lambda=-1.12163414D-02 EMin= 2.29733348D-03 Quartic linear search produced a step of -0.21403. Iteration 1 RMS(Cart)= 0.04712095 RMS(Int)= 0.00202290 Iteration 2 RMS(Cart)= 0.00198296 RMS(Int)= 0.00040480 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00040477 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81477 -0.00709 -0.01014 0.00283 -0.00736 2.80741 R2 2.93621 -0.02355 -0.00683 -0.11623 -0.12296 2.81324 R3 2.08519 0.00019 0.00092 0.00074 0.00166 2.08685 R4 3.09086 -0.00908 -0.00742 0.00005 -0.00737 3.08349 R5 2.56890 -0.00079 0.00469 -0.00784 -0.00332 2.56558 R6 2.04809 0.00114 0.00179 -0.00065 0.00114 2.04923 R7 2.67761 0.00253 0.00305 -0.01243 -0.00948 2.66813 R8 2.04974 0.00010 0.00018 0.00016 0.00034 2.05008 R9 2.66993 -0.01455 0.00915 -0.03340 -0.02420 2.64574 R10 2.08986 -0.01231 -0.01232 -0.08464 -0.09696 1.99289 R11 2.66912 -0.01810 -0.02492 -0.02664 -0.05138 2.61773 R12 2.05099 -0.00011 0.01499 -0.03539 -0.02040 2.03058 R13 3.06629 0.03864 -0.00779 0.11226 0.10447 3.17076 R14 2.27759 0.00288 -0.00080 -0.00350 -0.00430 2.27329 R15 2.28805 0.00174 0.00109 -0.00270 -0.00161 2.28644 A1 2.01114 0.00444 -0.00764 0.01727 0.00984 2.02098 A2 1.91141 -0.00222 0.00008 -0.01392 -0.01378 1.89763 A3 1.90526 0.00082 0.00329 -0.02003 -0.01715 1.88812 A4 1.83096 0.00153 -0.00201 0.02296 0.02097 1.85193 A5 2.03179 -0.00581 0.00656 -0.00245 0.00417 2.03596 A6 1.74996 0.00076 0.00006 -0.00587 -0.00603 1.74393 A7 2.14778 -0.00679 -0.00025 -0.01928 -0.01967 2.12811 A8 2.02385 0.00261 -0.00679 0.02739 0.02059 2.04444 A9 2.11124 0.00419 0.00706 -0.00769 -0.00064 2.11060 A10 2.09084 -0.00314 0.00100 -0.00769 -0.00684 2.08400 A11 2.10433 0.00105 0.00050 -0.00258 -0.00200 2.10233 A12 2.08766 0.00207 -0.00147 0.01019 0.00880 2.09646 A13 2.13726 0.00133 -0.00313 0.00089 -0.00218 2.13507 A14 2.07800 0.00028 0.00406 -0.00284 0.00116 2.07916 A15 2.06767 -0.00161 -0.00088 0.00219 0.00126 2.06892 A16 2.11897 -0.00167 -0.01023 -0.00434 -0.01427 2.10470 A17 2.09712 0.00036 0.00868 -0.02098 -0.01256 2.08456 A18 2.06672 0.00133 0.00160 0.02586 0.02719 2.09391 A19 2.05455 0.00571 0.02044 0.01434 0.03434 2.08888 A20 2.13042 -0.00832 -0.00423 -0.03412 -0.03922 2.09119 A21 2.09822 0.00261 -0.01792 0.01970 0.00058 2.09880 A22 2.07190 -0.01009 -0.00867 0.00692 -0.00199 2.06992 A23 1.98814 -0.00344 -0.00244 -0.01811 -0.02079 1.96735 A24 2.22217 0.01352 0.01104 0.00960 0.02040 2.24257 D1 -0.11705 -0.00102 0.00545 0.01467 0.02033 -0.09672 D2 3.05151 -0.00167 0.00486 -0.00278 0.00207 3.05358 D3 1.94158 0.00224 -0.00182 0.04534 0.04368 1.98525 D4 -1.17305 0.00159 -0.00241 0.02788 0.02542 -1.14764 D5 -2.44156 0.00245 -0.00007 0.02180 0.02204 -2.41953 D6 0.72700 0.00180 -0.00067 0.00434 0.00378 0.73077 D7 0.10771 0.00132 0.00009 -0.00586 -0.00602 0.10169 D8 -3.03525 -0.00124 -0.02996 -0.07514 -0.10397 -3.13922 D9 -1.99547 0.00042 0.00559 -0.01473 -0.00964 -2.00511 D10 1.14475 -0.00215 -0.02446 -0.08402 -0.10759 1.03716 D11 2.37199 0.00122 0.00375 -0.02082 -0.01756 2.35444 D12 -0.77097 -0.00135 -0.02630 -0.09010 -0.11551 -0.88648 D13 2.67777 0.00060 0.00190 -0.03230 -0.03054 2.64723 D14 -0.50770 0.00066 0.00097 -0.06792 -0.06708 -0.57477 D15 0.36402 -0.00127 0.00355 -0.03521 -0.03164 0.33238 D16 -2.82144 -0.00122 0.00261 -0.07082 -0.06818 -2.88963 D17 -1.59858 -0.00123 0.00323 -0.05787 -0.05454 -1.65312 D18 1.49915 -0.00117 0.00229 -0.09349 -0.09108 1.40806 D19 0.06490 0.00056 -0.00296 -0.00881 -0.01177 0.05312 D20 -3.10540 -0.00007 -0.00141 -0.01170 -0.01307 -3.11847 D21 -3.10497 0.00121 -0.00253 0.01000 0.00747 -3.09750 D22 0.00792 0.00058 -0.00098 0.00711 0.00617 0.01409 D23 0.00092 -0.00032 -0.00320 -0.00871 -0.01191 -0.01099 D24 3.11768 -0.00034 0.00200 0.00288 0.00506 3.12274 D25 -3.11225 0.00031 -0.00475 -0.00564 -0.01044 -3.12269 D26 0.00452 0.00030 0.00044 0.00596 0.00653 0.01105 D27 -0.00398 -0.00020 0.00715 0.01501 0.02262 0.01864 D28 3.10784 0.00060 0.00955 0.03714 0.04704 -3.12831 D29 -3.12089 -0.00021 0.00199 0.00355 0.00574 -3.11514 D30 -0.00907 0.00059 0.00438 0.02568 0.03016 0.02110 D31 -0.05321 -0.00029 -0.00569 -0.00732 -0.01327 -0.06648 D32 3.08972 0.00224 0.02283 0.06068 0.08515 -3.10831 D33 3.11765 -0.00106 -0.00813 -0.02831 -0.03716 3.08049 D34 -0.02259 0.00147 0.02039 0.03969 0.06126 0.03866 Item Value Threshold Converged? Maximum Force 0.038636 0.000450 NO RMS Force 0.006927 0.000300 NO Maximum Displacement 0.199761 0.001800 NO RMS Displacement 0.048083 0.001200 NO Predicted change in Energy=-6.527790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049434 -0.002983 -0.000537 2 6 0 0.057280 0.001733 1.485050 3 6 0 1.212854 0.034555 2.196928 4 6 0 2.445069 0.130513 1.514330 5 6 0 2.525298 0.180906 0.117476 6 6 0 1.376205 0.159719 -0.655855 7 17 0 1.483762 0.172302 -2.330251 8 1 0 3.488831 0.241457 -0.354301 9 1 0 3.339000 0.173004 2.072228 10 1 0 1.191334 0.015646 3.281406 11 1 0 -0.904523 -0.030674 1.984873 12 1 0 -0.348048 -0.972240 -0.349901 13 7 0 -1.143378 0.988814 -0.506525 14 8 0 -1.025128 1.534822 -1.571906 15 8 0 -2.093463 0.997203 0.242607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485615 0.000000 3 C 2.486726 1.357644 0.000000 4 C 2.837553 2.391438 1.411914 0.000000 5 C 2.485487 2.827273 2.463341 1.400063 0.000000 6 C 1.488703 2.519523 2.860196 2.419302 1.385245 7 Cl 2.741458 4.076820 4.537369 3.963163 2.660120 8 H 3.466172 3.900797 3.425149 2.143251 1.074539 9 H 3.892116 3.338232 2.134295 1.054594 2.117363 10 H 3.474973 2.124422 1.084856 2.169701 3.437619 11 H 2.202874 1.084408 2.128969 3.386319 3.910961 12 H 1.104313 2.116592 3.152205 3.534533 3.131183 13 N 1.631713 2.526317 3.710943 4.206838 3.808054 14 O 2.447188 3.587052 4.632868 4.851721 4.158440 15 O 2.377288 2.675877 3.959519 4.792359 4.692010 6 7 8 9 10 6 C 0.000000 7 Cl 1.677894 0.000000 8 H 2.135603 2.815930 0.000000 9 H 3.360829 4.777419 2.432114 0.000000 10 H 3.944231 5.621455 4.306721 2.469685 0.000000 11 H 3.494484 4.936132 4.984711 4.249306 2.464906 12 H 2.085184 2.930408 4.024266 4.557699 4.065958 13 N 2.656689 3.300687 4.694579 5.235191 4.554817 14 O 2.914868 2.953994 4.850894 5.846355 5.547543 15 O 3.680654 4.482923 5.664755 5.791241 4.581227 11 12 13 14 15 11 H 0.000000 12 H 2.578252 0.000000 13 N 2.702493 2.121983 0.000000 14 O 3.887929 2.870034 1.202973 0.000000 15 O 2.346401 2.697452 1.209930 2.173207 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145861 0.464450 0.489522 2 6 0 0.754347 1.638060 0.350542 3 6 0 2.055083 1.505990 -0.015302 4 6 0 2.558571 0.226417 -0.335764 5 6 0 1.765675 -0.926072 -0.278675 6 6 0 0.430046 -0.845800 0.079872 7 17 0 -0.500266 -2.237666 0.191936 8 1 0 2.200205 -1.878547 -0.520772 9 1 0 3.565040 0.131212 -0.635972 10 1 0 2.696852 2.377571 -0.088738 11 1 0 0.331293 2.613788 0.562486 12 1 0 -0.426704 0.356912 1.552099 13 7 0 -1.596374 0.857286 -0.146228 14 8 0 -2.279313 -0.019088 -0.607428 15 8 0 -1.870026 2.026603 0.001228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3806409 1.2569955 0.6894941 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 589.7185870399 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999255 -0.001558 0.000804 0.038548 Ang= -4.42 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.609422256 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001566053 0.000006635 0.003365803 2 6 -0.004779222 -0.001322512 -0.001434496 3 6 -0.001198286 0.000148668 0.004573745 4 6 -0.017574100 -0.000862491 -0.015864144 5 6 -0.003305176 0.001829072 0.002874404 6 6 0.001437215 -0.000405586 0.007050931 7 17 0.000073606 0.000024951 -0.008318717 8 1 0.006205865 0.000736296 -0.004586046 9 1 0.021314579 0.001076016 0.012607095 10 1 0.000304423 -0.000157710 0.000032753 11 1 -0.001147119 -0.000083830 -0.001574259 12 1 -0.003244619 0.000986187 0.000845419 13 7 -0.007119373 -0.003028217 -0.000928949 14 8 0.008019298 0.001237618 -0.001979378 15 8 -0.000553146 -0.000185095 0.003335839 ------------------------------------------------------------------- Cartesian Forces: Max 0.021314579 RMS 0.005963462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024780145 RMS 0.003871683 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.29D-03 DEPred=-6.53D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 2.4000D+00 1.0604D+00 Trust test= 8.10D-01 RLast= 3.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00278 0.01159 0.01478 0.01566 Eigenvalues --- 0.01619 0.01679 0.01768 0.01995 0.02250 Eigenvalues --- 0.04138 0.06471 0.06888 0.13151 0.15963 Eigenvalues --- 0.15996 0.16031 0.16862 0.19821 0.21165 Eigenvalues --- 0.21891 0.22440 0.24256 0.25554 0.26925 Eigenvalues --- 0.28415 0.30342 0.32641 0.34331 0.35330 Eigenvalues --- 0.35402 0.41319 0.43851 0.47586 0.50657 Eigenvalues --- 0.60457 0.72426 0.99362 1.00682 RFO step: Lambda=-5.63261617D-03 EMin= 2.25240822D-03 Quartic linear search produced a step of -0.11731. Iteration 1 RMS(Cart)= 0.06299193 RMS(Int)= 0.00911517 Iteration 2 RMS(Cart)= 0.00936899 RMS(Int)= 0.00248014 Iteration 3 RMS(Cart)= 0.00016793 RMS(Int)= 0.00247356 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00247356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80741 -0.00205 0.00086 0.00204 0.00288 2.81028 R2 2.81324 0.00306 0.01443 -0.05120 -0.03685 2.77639 R3 2.08685 0.00003 -0.00020 0.00058 0.00038 2.08723 R4 3.08349 -0.00159 0.00086 0.00994 0.01081 3.09430 R5 2.56558 0.00499 0.00039 0.00426 0.00471 2.57028 R6 2.04923 0.00029 -0.00013 -0.00134 -0.00147 2.04776 R7 2.66813 0.00720 0.00111 0.00602 0.00721 2.67534 R8 2.05008 0.00003 -0.00004 0.00019 0.00014 2.05023 R9 2.64574 0.00057 0.00284 -0.01005 -0.00719 2.63855 R10 1.99289 0.02478 0.01137 0.10753 0.11891 2.11180 R11 2.61773 -0.00029 0.00603 -0.01588 -0.00990 2.60783 R12 2.03058 0.00762 0.00239 0.00515 0.00754 2.03812 R13 3.17076 0.00831 -0.01226 0.07563 0.06338 3.23414 R14 2.27329 0.00310 0.00050 -0.00026 0.00025 2.27354 R15 2.28644 0.00250 0.00019 0.00113 0.00132 2.28776 A1 2.02098 0.00194 -0.00115 0.01382 0.01244 2.03342 A2 1.89763 -0.00110 0.00162 -0.01571 -0.01438 1.88325 A3 1.88812 0.00245 0.00201 -0.01325 -0.01107 1.87705 A4 1.85193 0.00158 -0.00246 0.02620 0.02384 1.87578 A5 2.03596 -0.00482 -0.00049 -0.00360 -0.00403 2.03193 A6 1.74393 -0.00031 0.00071 -0.01091 -0.01032 1.73361 A7 2.12811 -0.00235 0.00231 -0.01373 -0.01159 2.11653 A8 2.04444 -0.00081 -0.00242 0.00888 0.00646 2.05089 A9 2.11060 0.00316 0.00007 0.00503 0.00509 2.11569 A10 2.08400 -0.00023 0.00080 -0.00482 -0.00401 2.07999 A11 2.10233 0.00042 0.00023 0.00003 0.00025 2.10259 A12 2.09646 -0.00021 -0.00103 0.00461 0.00356 2.10002 A13 2.13507 0.00079 0.00026 0.00299 0.00321 2.13828 A14 2.07916 0.00019 -0.00014 -0.00090 -0.00104 2.07812 A15 2.06892 -0.00099 -0.00015 -0.00200 -0.00215 2.06677 A16 2.10470 -0.00210 0.00167 -0.00620 -0.00478 2.09992 A17 2.08456 0.00247 0.00147 -0.00088 0.00059 2.08515 A18 2.09391 -0.00036 -0.00319 0.00721 0.00402 2.09793 A19 2.08888 0.00195 -0.00403 0.01167 0.00747 2.09635 A20 2.09119 -0.00164 0.00460 -0.01143 -0.00666 2.08454 A21 2.09880 -0.00026 -0.00007 -0.00339 -0.00323 2.09557 A22 2.06992 -0.00885 0.00023 -0.00304 -0.01484 2.05508 A23 1.96735 0.00241 0.00244 0.00401 -0.00561 1.96174 A24 2.24257 0.00667 -0.00239 0.02075 0.00603 2.24860 D1 -0.09672 -0.00050 -0.00238 0.03602 0.03354 -0.06318 D2 3.05358 -0.00101 -0.00024 0.01225 0.01205 3.06562 D3 1.98525 0.00201 -0.00512 0.06729 0.06188 2.04713 D4 -1.14764 0.00149 -0.00298 0.04352 0.04039 -1.10725 D5 -2.41953 0.00228 -0.00259 0.04155 0.03889 -2.38063 D6 0.73077 0.00176 -0.00044 0.01778 0.01740 0.74817 D7 0.10169 -0.00022 0.00071 -0.04599 -0.04540 0.05629 D8 -3.13922 0.00030 0.01220 -0.08237 -0.07031 3.07366 D9 -2.00511 -0.00119 0.00113 -0.05382 -0.05288 -2.05799 D10 1.03716 -0.00067 0.01262 -0.09019 -0.07778 0.95938 D11 2.35444 0.00056 0.00206 -0.05550 -0.05352 2.30092 D12 -0.88648 0.00107 0.01355 -0.09188 -0.07842 -0.96490 D13 2.64723 -0.00183 0.00358 -0.22819 -0.22384 2.42339 D14 -0.57477 0.00121 0.00787 0.03303 0.04009 -0.53468 D15 0.33238 -0.00266 0.00371 -0.23178 -0.22724 0.10513 D16 -2.88963 0.00038 0.00800 0.02944 0.03669 -2.85294 D17 -1.65312 -0.00235 0.00640 -0.25471 -0.24754 -1.90066 D18 1.40806 0.00068 0.01069 0.00651 0.01640 1.42446 D19 0.05312 0.00088 0.00138 -0.00561 -0.00418 0.04894 D20 -3.11847 0.00014 0.00153 -0.01271 -0.01104 -3.12951 D21 -3.09750 0.00140 -0.00088 0.01907 0.01812 -3.07938 D22 0.01409 0.00066 -0.00072 0.01196 0.01125 0.02535 D23 -0.01099 -0.00038 0.00140 -0.01775 -0.01615 -0.02714 D24 3.12274 -0.00058 -0.00059 -0.00362 -0.00409 3.11866 D25 -3.12269 0.00034 0.00122 -0.01058 -0.00924 -3.13193 D26 0.01105 0.00015 -0.00077 0.00355 0.00282 0.01387 D27 0.01864 -0.00064 -0.00265 0.00514 0.00257 0.02121 D28 -3.12831 -0.00010 -0.00552 0.03396 0.02837 -3.09994 D29 -3.11514 -0.00045 -0.00067 -0.00891 -0.00942 -3.12456 D30 0.02110 0.00009 -0.00354 0.01990 0.01637 0.03747 D31 -0.06648 0.00102 0.00156 0.02787 0.02932 -0.03716 D32 -3.10831 0.00058 -0.00999 0.06487 0.05458 -3.05373 D33 3.08049 0.00047 0.00436 -0.00107 0.00335 3.08385 D34 0.03866 0.00004 -0.00719 0.03592 0.02861 0.06727 Item Value Threshold Converged? Maximum Force 0.024780 0.000450 NO RMS Force 0.003872 0.000300 NO Maximum Displacement 0.295626 0.001800 NO RMS Displacement 0.069036 0.001200 NO Predicted change in Energy=-3.565938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051088 -0.037325 -0.013600 2 6 0 0.040275 -0.037184 1.473498 3 6 0 1.195431 0.035247 2.187875 4 6 0 2.425037 0.172143 1.499678 5 6 0 2.505565 0.204666 0.106123 6 6 0 1.360252 0.127134 -0.659816 7 17 0 1.473591 0.037717 -2.365148 8 1 0 3.471912 0.271784 -0.368107 9 1 0 3.370961 0.253778 2.089094 10 1 0 1.173191 0.023136 3.272513 11 1 0 -0.923286 -0.084687 1.967001 12 1 0 -0.369291 -0.999580 -0.356094 13 7 0 -1.140726 0.966827 -0.516034 14 8 0 -0.907138 1.691261 -1.447747 15 8 0 -2.072335 0.999860 0.256387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487137 0.000000 3 C 2.482193 1.360135 0.000000 4 C 2.823033 2.394074 1.415728 0.000000 5 C 2.469281 2.829462 2.465531 1.396258 0.000000 6 C 1.469201 2.514034 2.853937 2.408154 1.380006 7 Cl 2.749349 4.098195 4.561513 3.982486 2.683285 8 H 3.453007 3.906802 3.430941 2.143477 1.078529 9 H 3.940509 3.399571 2.188708 1.117518 2.164138 10 H 3.472939 2.126874 1.084933 2.175377 3.440087 11 H 2.207811 1.083629 2.133573 3.390519 3.911983 12 H 1.104516 2.107453 3.160855 3.553180 3.150975 13 N 1.637431 2.522110 3.692776 4.172443 3.776692 14 O 2.441922 3.524029 4.514524 4.700896 4.033735 15 O 2.378565 2.649517 3.916558 4.738907 4.648879 6 7 8 9 10 6 C 0.000000 7 Cl 1.711431 0.000000 8 H 2.136615 2.834827 0.000000 9 H 3.408151 4.846335 2.459340 0.000000 10 H 3.938149 5.645677 4.312778 2.506764 0.000000 11 H 3.487059 4.952526 4.989746 4.309295 2.472085 12 H 2.086396 2.916932 4.046152 4.641048 4.073326 13 N 2.642091 3.334234 4.667053 5.258369 4.538485 14 O 2.865028 3.040345 4.728278 5.733910 5.421371 15 O 3.658378 4.513507 5.626611 5.791797 4.537008 11 12 13 14 15 11 H 0.000000 12 H 2.557481 0.000000 13 N 2.705259 2.118359 0.000000 14 O 3.848994 2.953237 1.203103 0.000000 15 O 2.328681 2.696897 1.210628 2.177106 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150736 0.438801 0.522228 2 6 0 0.735236 1.629162 0.423882 3 6 0 2.026233 1.516146 0.010938 4 6 0 2.514776 0.248666 -0.387943 5 6 0 1.730153 -0.905491 -0.345232 6 6 0 0.416883 -0.839915 0.073623 7 17 0 -0.500557 -2.274253 0.246752 8 1 0 2.164017 -1.852677 -0.624202 9 1 0 3.569165 0.161920 -0.747924 10 1 0 2.664481 2.391674 -0.045351 11 1 0 0.310304 2.592024 0.681913 12 1 0 -0.442262 0.319073 1.580828 13 7 0 -1.604350 0.851879 -0.108289 14 8 0 -2.163273 0.044445 -0.803351 15 8 0 -1.856858 2.025920 0.044975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3363067 1.2793440 0.6992234 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 588.8919232208 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.45D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004048 0.002661 -0.000375 Ang= -0.56 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.607706035 A.U. after 17 cycles NFock= 17 Conv=0.18D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012051068 -0.009437508 0.004099028 2 6 0.000060688 0.001142674 -0.002196702 3 6 0.000236219 0.000465405 0.002739896 4 6 0.015811662 0.001170262 0.013225689 5 6 0.002227642 0.001682450 -0.001701417 6 6 0.007284349 -0.002732445 -0.012236688 7 17 -0.002035392 0.002297207 0.007985409 8 1 0.003484286 0.000838101 -0.003383489 9 1 -0.016037917 -0.001149092 -0.010229288 10 1 0.000614372 -0.000387865 -0.000111304 11 1 -0.001332629 -0.000537725 -0.001490485 12 1 -0.000710852 -0.000068672 0.000336805 13 7 0.008513467 0.023466495 0.019390172 14 8 0.000942126 -0.007615020 -0.009543764 15 8 -0.007006951 -0.009134269 -0.006883862 ------------------------------------------------------------------- Cartesian Forces: Max 0.023466495 RMS 0.007756539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019054499 RMS 0.004178986 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 10 9 DE= 1.72D-03 DEPred=-3.57D-03 R=-4.81D-01 Trust test=-4.81D-01 RLast= 4.78D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00740 0.01375 0.01496 0.01577 Eigenvalues --- 0.01669 0.01752 0.01933 0.02003 0.02249 Eigenvalues --- 0.04133 0.06369 0.07235 0.15598 0.15989 Eigenvalues --- 0.15999 0.16085 0.18213 0.19532 0.21654 Eigenvalues --- 0.21878 0.22951 0.24478 0.25630 0.26298 Eigenvalues --- 0.27647 0.29614 0.32641 0.33951 0.35322 Eigenvalues --- 0.35402 0.41169 0.43708 0.46365 0.50718 Eigenvalues --- 0.60202 0.69462 0.99350 0.99979 RFO step: Lambda=-6.79387818D-03 EMin= 2.02034059D-03 Quartic linear search produced a step of -0.61889. Iteration 1 RMS(Cart)= 0.05158358 RMS(Int)= 0.02695150 Iteration 2 RMS(Cart)= 0.02579843 RMS(Int)= 0.00944274 Iteration 3 RMS(Cart)= 0.00159750 RMS(Int)= 0.00928861 Iteration 4 RMS(Cart)= 0.00002732 RMS(Int)= 0.00928857 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00928857 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00928857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81028 -0.00277 -0.00178 -0.00641 -0.00816 2.80212 R2 2.77639 0.00882 0.02281 -0.00326 0.01955 2.79594 R3 2.08723 0.00023 -0.00024 0.00062 0.00038 2.08761 R4 3.09430 0.00143 -0.00669 0.01305 0.00637 3.10066 R5 2.57028 0.00405 -0.00291 0.01554 0.01265 2.58294 R6 2.04776 0.00053 0.00091 0.00028 0.00119 2.04895 R7 2.67534 0.00376 -0.00446 0.02537 0.02091 2.69625 R8 2.05023 -0.00012 -0.00009 0.00005 -0.00004 2.05018 R9 2.63855 0.00490 0.00445 -0.00530 -0.00087 2.63767 R10 2.11180 -0.01905 -0.07359 0.22309 0.14950 2.26130 R11 2.60783 0.00170 0.00613 -0.01055 -0.00445 2.60339 R12 2.03812 0.00466 -0.00467 0.03666 0.03199 2.07012 R13 3.23414 -0.00821 -0.03922 0.06145 0.02223 3.25636 R14 2.27354 0.00299 -0.00015 0.00404 0.00389 2.27743 R15 2.28776 0.00075 -0.00082 0.00374 0.00293 2.29068 A1 2.03342 0.00015 -0.00770 0.01389 0.00609 2.03952 A2 1.88325 -0.00012 0.00890 -0.01614 -0.00721 1.87604 A3 1.87705 0.00505 0.00685 -0.01023 -0.00336 1.87369 A4 1.87578 0.00097 -0.01476 0.03713 0.02239 1.89817 A5 2.03193 -0.00646 0.00249 -0.01632 -0.01386 2.01807 A6 1.73361 0.00070 0.00639 -0.01167 -0.00517 1.72844 A7 2.11653 -0.00056 0.00717 -0.01697 -0.00979 2.10674 A8 2.05089 -0.00170 -0.00400 -0.00752 -0.01150 2.03940 A9 2.11569 0.00225 -0.00315 0.02420 0.02107 2.13676 A10 2.07999 0.00082 0.00248 -0.00164 0.00081 2.08080 A11 2.10259 0.00018 -0.00016 0.00252 0.00237 2.10495 A12 2.10002 -0.00102 -0.00220 -0.00130 -0.00350 2.09652 A13 2.13828 0.00118 -0.00198 0.00896 0.00691 2.14519 A14 2.07812 -0.00036 0.00064 -0.00007 0.00062 2.07875 A15 2.06677 -0.00082 0.00133 -0.00892 -0.00754 2.05924 A16 2.09992 -0.00344 0.00296 -0.01387 -0.01098 2.08894 A17 2.08515 0.00324 -0.00037 0.01827 0.01800 2.10315 A18 2.09793 0.00020 -0.00249 -0.00490 -0.00729 2.09065 A19 2.09635 0.00183 -0.00462 0.01242 0.00761 2.10397 A20 2.08454 -0.00282 0.00412 0.00229 0.00637 2.09091 A21 2.09557 0.00116 0.00200 -0.01295 -0.01101 2.08456 A22 2.05508 -0.00662 0.00918 -0.01110 -0.04541 2.00967 A23 1.96174 0.00648 0.00347 0.03277 -0.00746 1.95428 A24 2.24860 0.00327 -0.00373 0.05295 0.00144 2.25005 D1 -0.06318 -0.00072 -0.02076 0.04182 0.02093 -0.04224 D2 3.06562 -0.00088 -0.00746 0.01615 0.00866 3.07429 D3 2.04713 0.00056 -0.03830 0.08717 0.04882 2.09595 D4 -1.10725 0.00039 -0.02500 0.06150 0.03654 -1.07070 D5 -2.38063 0.00347 -0.02407 0.06271 0.03854 -2.34209 D6 0.74817 0.00330 -0.01077 0.03704 0.02627 0.77444 D7 0.05629 -0.00025 0.02810 -0.07472 -0.04670 0.00959 D8 3.07366 0.00146 0.04351 -0.05951 -0.01593 3.05773 D9 -2.05799 -0.00095 0.03272 -0.09170 -0.05911 -2.11710 D10 0.95938 0.00076 0.04814 -0.07648 -0.02834 0.93104 D11 2.30092 0.00091 0.03312 -0.09283 -0.05977 2.24115 D12 -0.96490 0.00262 0.04854 -0.07762 -0.02900 -0.99390 D13 2.42339 0.00643 0.13853 0.09125 0.22385 2.64724 D14 -0.53468 -0.00996 -0.02481 -0.29568 -0.31448 -0.84916 D15 0.10513 0.00707 0.14064 0.09589 0.23056 0.33570 D16 -2.85294 -0.00932 -0.02271 -0.29104 -0.30777 3.12248 D17 -1.90066 0.00814 0.15320 0.06570 0.21289 -1.68777 D18 1.42446 -0.00825 -0.01015 -0.32122 -0.32545 1.09901 D19 0.04894 0.00112 0.00259 0.00557 0.00800 0.05694 D20 -3.12951 0.00040 0.00683 -0.00773 -0.00103 -3.13054 D21 -3.07938 0.00132 -0.01121 0.03244 0.02123 -3.05816 D22 0.02535 0.00060 -0.00697 0.01915 0.01220 0.03754 D23 -0.02714 -0.00038 0.01000 -0.02359 -0.01362 -0.04076 D24 3.11866 -0.00078 0.00253 -0.01604 -0.01350 3.10516 D25 -3.13193 0.00031 0.00572 -0.01040 -0.00476 -3.13669 D26 0.01387 -0.00010 -0.00175 -0.00284 -0.00464 0.00923 D27 0.02121 -0.00074 -0.00159 -0.01151 -0.01314 0.00807 D28 -3.09994 -0.00052 -0.01756 0.01633 -0.00115 -3.10109 D29 -3.12456 -0.00033 0.00583 -0.01900 -0.01324 -3.13780 D30 0.03747 -0.00012 -0.01013 0.00885 -0.00125 0.03622 D31 -0.03716 0.00107 -0.01815 0.06197 0.04370 0.00654 D32 -3.05373 -0.00037 -0.03378 0.04556 0.01180 -3.04193 D33 3.08385 0.00089 -0.00207 0.03419 0.03210 3.11594 D34 0.06727 -0.00054 -0.01771 0.01778 0.00020 0.06747 Item Value Threshold Converged? Maximum Force 0.019054 0.000450 NO RMS Force 0.004179 0.000300 NO Maximum Displacement 0.269404 0.001800 NO RMS Displacement 0.068635 0.001200 NO Predicted change in Energy=-6.056903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039686 -0.001697 0.018529 2 6 0 0.035339 -0.030921 1.501053 3 6 0 1.207029 0.013438 2.203477 4 6 0 2.437806 0.159275 1.496613 5 6 0 2.510671 0.212698 0.103745 6 6 0 1.356058 0.132359 -0.643478 7 17 0 1.463079 0.049796 -2.361362 8 1 0 3.480651 0.287433 -0.399827 9 1 0 3.459003 0.235760 2.115669 10 1 0 1.202452 -0.018340 3.287913 11 1 0 -0.933179 -0.064189 1.987350 12 1 0 -0.441789 -0.931650 -0.333273 13 7 0 -1.104814 1.075286 -0.453118 14 8 0 -0.896913 1.612908 -1.511492 15 8 0 -2.160553 0.892620 0.113824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482819 0.000000 3 C 2.477280 1.366831 0.000000 4 C 2.821635 2.409988 1.426792 0.000000 5 C 2.481731 2.852909 2.479528 1.395795 0.000000 6 C 1.479547 2.523880 2.853332 2.398102 1.377653 7 Cl 2.773550 4.118642 4.572160 3.980710 2.683419 8 H 3.478341 3.947767 3.467221 2.168049 1.095460 9 H 4.018222 3.488602 2.264624 1.196630 2.224343 10 H 3.470039 2.134287 1.084911 2.183209 3.450180 11 H 2.196959 1.084259 2.152493 3.413839 3.935064 12 H 1.104716 2.098503 3.169684 3.581992 3.196488 13 N 1.640800 2.518418 3.678266 4.146165 3.758442 14 O 2.413531 3.556219 4.559153 4.720392 4.022587 15 O 2.376959 2.756678 4.059584 4.857448 4.720458 6 7 8 9 10 6 C 0.000000 7 Cl 1.723194 0.000000 8 H 2.144133 2.823949 0.000000 9 H 3.470729 4.905313 2.516120 0.000000 10 H 3.937276 5.655694 4.345470 2.555532 0.000000 11 H 3.492920 4.966522 5.030322 4.404281 2.500897 12 H 2.112012 2.950408 4.108057 4.751457 4.080521 13 N 2.642204 3.359629 4.652961 5.303951 4.529328 14 O 2.832199 2.955531 4.706989 5.833252 5.486583 15 O 3.676691 4.468513 5.696777 6.001521 4.713225 11 12 13 14 15 11 H 0.000000 12 H 2.525716 0.000000 13 N 2.698841 2.117016 0.000000 14 O 3.880188 2.840794 1.205162 0.000000 15 O 2.435575 2.545978 1.212177 2.181113 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138210 0.487504 0.473335 2 6 0 0.777548 1.650972 0.392842 3 6 0 2.082272 1.487769 0.019629 4 6 0 2.540797 0.191530 -0.361496 5 6 0 1.726222 -0.941407 -0.327352 6 6 0 0.415137 -0.827080 0.079974 7 17 0 -0.542184 -2.248303 0.261798 8 1 0 2.129832 -1.924614 -0.592746 9 1 0 3.673390 0.058081 -0.723915 10 1 0 2.753488 2.338739 -0.028844 11 1 0 0.354799 2.623469 0.619004 12 1 0 -0.501911 0.422681 1.514447 13 7 0 -1.540328 0.916391 -0.263107 14 8 0 -2.159556 0.006873 -0.754788 15 8 0 -1.944541 1.992168 0.122494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3545614 1.2540142 0.6934853 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.3871572788 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.61D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000549 0.004156 0.004746 Ang= 0.73 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 0.004846 0.001746 0.005222 Ang= 0.84 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.598658756 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001978713 -0.001338530 0.010984464 2 6 0.009648134 0.002725542 -0.000571058 3 6 0.001517300 0.001545992 -0.001420438 4 6 0.040010042 0.002111809 0.035330547 5 6 0.010547919 0.001294854 -0.006361066 6 6 0.003125223 -0.000990173 -0.015007719 7 17 -0.002673305 0.001234198 0.013874793 8 1 -0.006216586 -0.000244552 0.003489954 9 1 -0.047777506 -0.003317620 -0.027971370 10 1 0.000817562 -0.000206340 -0.000209412 11 1 -0.000907916 -0.000574118 0.000210511 12 1 -0.001111615 0.003754266 -0.002605267 13 7 -0.015405371 -0.035893573 -0.028171058 14 8 0.005553334 0.016802469 0.006827420 15 8 0.004851498 0.013095777 0.011599699 ------------------------------------------------------------------- Cartesian Forces: Max 0.047777506 RMS 0.014785641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055455569 RMS 0.007953378 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.05134990 RMS(Int)= 0.02653250 Iteration 2 RMS(Cart)= 0.02740684 RMS(Int)= 0.00169188 Iteration 3 RMS(Cart)= 0.00164479 RMS(Int)= 0.00000143 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 6 7 8 10 9 DE= 1.72D-03 DEPred=-6.06D-03 R=-2.83D-01 Trust test=-2.83D-01 RLast= 4.78D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61889. Iteration 1 RMS(Cart)= 0.04298013 RMS(Int)= 0.00626806 Iteration 2 RMS(Cart)= 0.00226662 RMS(Int)= 0.00579654 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00579653 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00579653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81028 -0.00277 -0.00178 0.00000 -0.00993 2.80035 R2 2.77639 0.00882 0.02281 0.00000 0.04245 2.81883 R3 2.08723 0.00023 -0.00024 0.00000 0.00014 2.08737 R4 3.09430 0.00143 -0.00669 0.00000 -0.00032 3.09397 R5 2.57028 0.00405 -0.00291 0.00000 0.00966 2.57994 R6 2.04776 0.00053 0.00091 0.00000 0.00210 2.04986 R7 2.67534 0.00376 -0.00446 0.00000 0.01636 2.69170 R8 2.05023 -0.00012 -0.00009 0.00000 -0.00013 2.05009 R9 2.63855 0.00490 0.00445 0.00000 0.00356 2.64211 R10 2.11180 -0.01905 -0.07359 0.00000 0.07591 2.18771 R11 2.60783 0.00170 0.00613 0.00000 0.00176 2.60959 R12 2.03812 0.00466 -0.00467 0.00000 0.02733 2.06545 R13 3.23414 -0.00821 -0.03922 0.00000 -0.01699 3.21714 R14 2.27354 0.00299 -0.00015 0.00000 0.00374 2.27727 R15 2.28776 0.00075 -0.00082 0.00000 0.00211 2.28987 A1 2.03342 0.00015 -0.00770 0.00000 -0.00127 2.03215 A2 1.88325 -0.00012 0.00890 0.00000 0.00205 1.88530 A3 1.87705 0.00505 0.00685 0.00000 0.00323 1.88028 A4 1.87578 0.00097 -0.01476 0.00000 0.00750 1.88328 A5 2.03193 -0.00646 0.00249 0.00000 -0.01141 2.02052 A6 1.73361 0.00070 0.00639 0.00000 0.00129 1.73489 A7 2.11653 -0.00056 0.00717 0.00000 -0.00240 2.11412 A8 2.05089 -0.00170 -0.00400 0.00000 -0.01550 2.03540 A9 2.11569 0.00225 -0.00315 0.00000 0.01791 2.13360 A10 2.07999 0.00082 0.00248 0.00000 0.00332 2.08331 A11 2.10259 0.00018 -0.00016 0.00000 0.00221 2.10480 A12 2.10002 -0.00102 -0.00220 0.00000 -0.00569 2.09432 A13 2.13828 0.00118 -0.00198 0.00000 0.00503 2.14330 A14 2.07812 -0.00036 0.00064 0.00000 0.00123 2.07935 A15 2.06677 -0.00082 0.00133 0.00000 -0.00625 2.06053 A16 2.09992 -0.00344 0.00296 0.00000 -0.00768 2.09224 A17 2.08515 0.00324 -0.00037 0.00000 0.01757 2.10273 A18 2.09793 0.00020 -0.00249 0.00000 -0.00983 2.08811 A19 2.09635 0.00183 -0.00462 0.00000 0.00322 2.09958 A20 2.08454 -0.00282 0.00412 0.00000 0.01022 2.09475 A21 2.09557 0.00116 0.00200 0.00000 -0.00934 2.08623 A22 2.05508 -0.00662 0.00918 0.00000 -0.06173 1.99334 A23 1.96174 0.00648 0.00347 0.00000 -0.02980 1.93194 A24 2.24860 0.00327 -0.00373 0.00000 -0.03330 2.21530 D1 -0.06318 -0.00072 -0.02076 0.00000 0.00039 -0.06279 D2 3.06562 -0.00088 -0.00746 0.00000 0.00116 3.06678 D3 2.04713 0.00056 -0.03830 0.00000 0.01093 2.05807 D4 -1.10725 0.00039 -0.02500 0.00000 0.01170 -1.09555 D5 -2.38063 0.00347 -0.02407 0.00000 0.01466 -2.36597 D6 0.74817 0.00330 -0.01077 0.00000 0.01543 0.76360 D7 0.05629 -0.00025 0.02810 0.00000 -0.01842 0.03787 D8 3.07366 0.00146 0.04351 0.00000 0.02773 3.10139 D9 -2.05799 -0.00095 0.03272 0.00000 -0.02606 -2.08405 D10 0.95938 0.00076 0.04814 0.00000 0.02009 0.97947 D11 2.30092 0.00091 0.03312 0.00000 -0.02651 2.27441 D12 -0.96490 0.00262 0.04854 0.00000 0.01964 -0.94525 D13 2.42339 0.00643 0.13853 0.00000 0.35701 2.78040 D14 -0.53468 -0.00996 -0.02481 0.00000 -0.33394 -0.86862 D15 0.10513 0.00707 0.14064 0.00000 0.36579 0.47092 D16 3.43025 -0.00932 -0.02271 0.00000 -0.32516 3.10509 D17 -1.90066 0.00814 0.15320 0.00000 0.36078 -1.53988 D18 1.42446 -0.00825 -0.01015 0.00000 -0.33018 1.09428 D19 0.04894 0.00112 0.00259 0.00000 0.01065 0.05959 D20 -3.12951 0.00040 0.00683 0.00000 0.00573 -3.12378 D21 -3.07938 0.00132 -0.01121 0.00000 0.01009 -3.06929 D22 0.02535 0.00060 -0.00697 0.00000 0.00517 0.03052 D23 -0.02714 -0.00038 0.01000 0.00000 -0.00386 -0.03100 D24 3.11866 -0.00078 0.00253 0.00000 -0.01114 3.10752 D25 -3.13193 0.00031 0.00572 0.00000 0.00086 -3.13107 D26 0.01387 -0.00010 -0.00175 0.00000 -0.00642 0.00745 D27 0.02121 -0.00074 -0.00159 0.00000 -0.01480 0.00642 D28 -3.09994 -0.00052 -0.01756 0.00000 -0.01866 -3.11860 D29 -3.12456 -0.00033 0.00583 0.00000 -0.00757 -3.13213 D30 0.03747 -0.00012 -0.01013 0.00000 -0.01143 0.02604 D31 -0.03716 0.00107 -0.01815 0.00000 0.02577 -0.01139 D32 -3.05373 -0.00037 -0.03378 0.00000 -0.02155 -3.07529 D33 3.08385 0.00089 -0.00207 0.00000 0.02992 3.11376 D34 0.06727 -0.00054 -0.01771 0.00000 -0.01740 0.04987 Item Value Threshold Converged? Maximum Force 0.055456 0.000450 NO RMS Force 0.007953 0.000300 NO Maximum Displacement 0.204966 0.001800 NO RMS Displacement 0.042661 0.001200 NO Predicted change in Energy=-2.558267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037352 0.022467 0.024043 2 6 0 0.043349 -0.003883 1.505679 3 6 0 1.214416 0.015081 2.207207 4 6 0 2.447663 0.134811 1.504608 5 6 0 2.521672 0.199034 0.109903 6 6 0 1.364997 0.153992 -0.643128 7 17 0 1.470043 0.134776 -2.342213 8 1 0 3.490493 0.269215 -0.391184 9 1 0 3.436071 0.184817 2.105265 10 1 0 1.209216 -0.021098 3.291454 11 1 0 -0.924328 -0.027021 1.995299 12 1 0 -0.430701 -0.912395 -0.332439 13 7 0 -1.107070 1.092621 -0.451025 14 8 0 -0.962679 1.504444 -1.574312 15 8 0 -2.155967 0.877918 0.116464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481882 0.000000 3 C 2.480269 1.365247 0.000000 4 C 2.830953 2.408311 1.424387 0.000000 5 C 2.492066 2.851570 2.478193 1.398143 0.000000 6 C 1.491662 2.527657 2.857687 2.405266 1.380935 7 Cl 2.768463 4.106210 4.558168 3.969103 2.668881 8 H 3.486757 3.944042 3.463631 2.167853 1.092990 9 H 3.988625 3.450460 2.230460 1.157687 2.194948 10 H 3.471475 2.132729 1.084863 2.179651 3.448662 11 H 2.193884 1.084741 2.149629 3.411347 3.934557 12 H 1.104590 2.104470 3.164873 3.571605 3.185505 13 N 1.637261 2.520808 3.690066 4.168696 3.779009 14 O 2.398137 3.574002 4.610622 4.794380 4.084284 15 O 2.356054 2.746722 4.058962 4.865446 4.726651 6 7 8 9 10 6 C 0.000000 7 Cl 1.702438 0.000000 8 H 2.143475 2.811904 0.000000 9 H 3.441506 4.862904 2.498468 0.000000 10 H 3.941555 5.641856 4.341697 2.531468 0.000000 11 H 3.497867 4.957137 5.027296 4.366927 2.496410 12 H 2.111454 2.957801 4.095780 4.700872 4.076314 13 N 2.651234 3.337001 4.671099 5.291394 4.540011 14 O 2.847613 2.895480 4.770359 5.884701 5.542570 15 O 3.673995 4.443569 5.701818 5.975500 4.713093 11 12 13 14 15 11 H 0.000000 12 H 2.538881 0.000000 13 N 2.696571 2.119346 0.000000 14 O 3.884454 2.768820 1.205082 0.000000 15 O 2.421956 2.526515 1.211745 2.162220 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136045 0.503008 0.449445 2 6 0 0.797529 1.649162 0.345776 3 6 0 2.106675 1.464582 0.005241 4 6 0 2.564626 0.157076 -0.325796 5 6 0 1.736468 -0.968639 -0.284272 6 6 0 0.411938 -0.835032 0.082814 7 17 0 -0.563640 -2.222985 0.224695 8 1 0 2.133350 -1.958034 -0.525538 9 1 0 3.667167 0.010468 -0.646964 10 1 0 2.786525 2.308056 -0.052077 11 1 0 0.383653 2.632435 0.542102 12 1 0 -0.495686 0.448500 1.492425 13 7 0 -1.531998 0.928190 -0.292955 14 8 0 -2.217484 -0.004563 -0.628072 15 8 0 -1.914551 2.008445 0.100781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3821482 1.2499385 0.6900332 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 588.6989628173 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.63D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999946 0.002554 0.002853 0.009653 Ang= 1.19 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 0.002137 -0.001164 0.004946 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.595041390 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009036387 0.002448672 0.011170157 2 6 0.006874619 0.001007428 0.000172037 3 6 0.000682376 0.001175349 -0.000484031 4 6 0.028998391 0.000723897 0.023571801 5 6 0.007144041 0.001228864 -0.003655789 6 6 0.000137848 0.001102418 -0.004111258 7 17 -0.001213891 -0.000604919 0.004723826 8 1 -0.004726100 -0.000307561 0.002772559 9 1 -0.034281972 -0.001526908 -0.020026278 10 1 0.000594279 -0.000092453 -0.000117913 11 1 -0.000610710 -0.000380830 0.000127708 12 1 -0.002457518 0.004581739 -0.002041263 13 7 -0.019993609 -0.055740882 -0.034905282 14 8 0.010557444 0.027404605 0.001817044 15 8 -0.000741585 0.018980581 0.020986683 ------------------------------------------------------------------- Cartesian Forces: Max 0.055740882 RMS 0.014758149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039725643 RMS 0.007781956 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 10 12 9 ITU= 0 -1 -1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86193. Iteration 1 RMS(Cart)= 0.04849961 RMS(Int)= 0.01343571 Iteration 2 RMS(Cart)= 0.01408399 RMS(Int)= 0.00093318 Iteration 3 RMS(Cart)= 0.00038882 RMS(Int)= 0.00084020 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00084020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80035 0.00110 0.00608 0.00000 0.00608 2.80643 R2 2.81883 -0.00017 -0.00482 0.00000 -0.00481 2.81402 R3 2.08737 -0.00218 -0.00045 0.00000 -0.00045 2.08692 R4 3.09397 0.00451 -0.00904 0.00000 -0.00904 3.08494 R5 2.57994 -0.00240 -0.01238 0.00000 -0.01239 2.56755 R6 2.04986 0.00061 -0.00054 0.00000 -0.00054 2.04932 R7 2.69170 -0.00470 -0.02032 0.00000 -0.02033 2.67138 R8 2.05009 -0.00012 -0.00001 0.00000 -0.00001 2.05008 R9 2.64211 0.00218 0.00313 0.00000 0.00313 2.64523 R10 2.18771 -0.03973 -0.16792 0.00000 -0.16792 2.01979 R11 2.60959 0.00213 0.00702 0.00000 0.00703 2.61662 R12 2.06545 -0.00548 -0.03005 0.00000 -0.03005 2.03540 R13 3.21714 -0.00478 -0.03998 0.00000 -0.03998 3.17716 R14 2.27727 0.00894 -0.00344 0.00000 -0.00344 2.27384 R15 2.28987 0.00711 -0.00296 0.00000 -0.00296 2.28691 A1 2.03215 -0.00229 -0.00963 0.00000 -0.00958 2.02257 A2 1.88530 0.00190 0.01063 0.00000 0.01068 1.89597 A3 1.88028 0.00084 0.00676 0.00000 0.00673 1.88700 A4 1.88328 0.00140 -0.02702 0.00000 -0.02704 1.85624 A5 2.02052 0.00091 0.01331 0.00000 0.01331 2.03383 A6 1.73489 -0.00266 0.00778 0.00000 0.00778 1.74268 A7 2.11412 0.00297 0.01206 0.00000 0.01209 2.12621 A8 2.03540 -0.00165 0.00779 0.00000 0.00779 2.04319 A9 2.13360 -0.00133 -0.01982 0.00000 -0.01983 2.11377 A10 2.08331 -0.00080 0.00060 0.00000 0.00061 2.08392 A11 2.10480 0.00101 -0.00212 0.00000 -0.00212 2.10267 A12 2.09432 -0.00020 0.00184 0.00000 0.00184 2.09616 A13 2.14330 0.00097 -0.00710 0.00000 -0.00708 2.13623 A14 2.07935 -0.00122 -0.00016 0.00000 -0.00017 2.07918 A15 2.06053 0.00025 0.00724 0.00000 0.00723 2.06775 A16 2.09224 -0.00079 0.01074 0.00000 0.01079 2.10303 A17 2.10273 0.00010 -0.01566 0.00000 -0.01567 2.08705 A18 2.08811 0.00070 0.00501 0.00000 0.00499 2.09310 A19 2.09958 -0.00006 -0.00922 0.00000 -0.00916 2.09042 A20 2.09475 -0.00156 -0.00307 0.00000 -0.00308 2.09167 A21 2.08623 0.00161 0.01083 0.00000 0.01081 2.09705 A22 1.99334 0.01516 0.06600 0.00000 0.07011 2.06346 A23 1.93194 0.00991 0.03052 0.00000 0.03464 1.96658 A24 2.21530 -0.00082 0.02351 0.00000 0.02767 2.24298 D1 -0.06279 -0.00016 -0.02925 0.00000 -0.02921 -0.09200 D2 3.06678 -0.00024 -0.01138 0.00000 -0.01138 3.05540 D3 2.05807 0.00159 -0.06276 0.00000 -0.06271 1.99536 D4 -1.09555 0.00152 -0.04489 0.00000 -0.04488 -1.14043 D5 -2.36597 -0.00025 -0.04616 0.00000 -0.04613 -2.41210 D6 0.76360 -0.00033 -0.02829 0.00000 -0.02830 0.73529 D7 0.03787 0.00016 0.05501 0.00000 0.05505 0.09291 D8 3.10139 0.00017 0.03670 0.00000 0.03671 3.13809 D9 -2.08405 -0.00186 0.06804 0.00000 0.06810 -2.01595 D10 0.97947 -0.00185 0.04973 0.00000 0.04976 1.02923 D11 2.27441 0.00004 0.06898 0.00000 0.06900 2.34342 D12 -0.94525 0.00006 0.05066 0.00000 0.05066 -0.89459 D13 2.78040 -0.01990 -0.11479 0.00000 -0.11459 2.66581 D14 -0.86862 0.01847 0.25328 0.00000 0.25307 -0.61555 D15 0.47092 -0.01826 -0.11942 0.00000 -0.11922 0.35170 D16 3.10509 0.02011 0.24865 0.00000 0.24844 -2.92966 D17 -1.53988 -0.01867 -0.09761 0.00000 -0.09740 -1.63727 D18 1.09428 0.01970 0.27046 0.00000 0.27027 1.36455 D19 0.05959 0.00002 -0.00558 0.00000 -0.00556 0.05403 D20 -3.12378 0.00006 0.00458 0.00000 0.00458 -3.11920 D21 -3.06929 0.00010 -0.02432 0.00000 -0.02430 -3.09360 D22 0.03052 0.00014 -0.01416 0.00000 -0.01417 0.01635 D23 -0.03100 0.00018 0.01724 0.00000 0.01722 -0.01379 D24 3.10752 -0.00006 0.01312 0.00000 0.01310 3.12062 D25 -3.13107 0.00011 0.00722 0.00000 0.00721 -3.12385 D26 0.00745 -0.00013 0.00310 0.00000 0.00310 0.01055 D27 0.00642 -0.00005 0.01053 0.00000 0.01053 0.01694 D28 -3.11860 -0.00015 -0.00837 0.00000 -0.00837 -3.12697 D29 -3.13213 0.00019 0.01464 0.00000 0.01463 -3.11751 D30 0.02604 0.00008 -0.00426 0.00000 -0.00427 0.02177 D31 -0.01139 -0.00016 -0.04748 0.00000 -0.04744 -0.05884 D32 -3.07529 -0.00003 -0.02847 0.00000 -0.02842 -3.10371 D33 3.11376 -0.00006 -0.02868 0.00000 -0.02868 3.08508 D34 0.04987 0.00007 -0.00966 0.00000 -0.00966 0.04021 Item Value Threshold Converged? Maximum Force 0.039726 0.000450 NO RMS Force 0.007782 0.000300 NO Maximum Displacement 0.207562 0.001800 NO RMS Displacement 0.055857 0.001200 NO Predicted change in Energy=-2.918485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048602 -0.000206 0.002373 2 6 0 0.055667 -0.000080 1.487456 3 6 0 1.213082 0.031640 2.198384 4 6 0 2.445642 0.132023 1.513496 5 6 0 2.525521 0.184649 0.116970 6 6 0 1.375671 0.159357 -0.654054 7 17 0 1.483563 0.167979 -2.331849 8 1 0 3.489977 0.247400 -0.358426 9 1 0 3.352299 0.176164 2.077780 10 1 0 1.193416 0.010111 3.282849 11 1 0 -0.907129 -0.032123 1.985488 12 1 0 -0.357827 -0.965267 -0.348431 13 7 0 -1.138422 1.001728 -0.499710 14 8 0 -1.019161 1.532442 -1.573006 15 8 0 -2.106372 0.978962 0.226301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485100 0.000000 3 C 2.485858 1.358688 0.000000 4 C 2.836684 2.393764 1.413631 0.000000 5 C 2.486449 2.830642 2.465399 1.399798 0.000000 6 C 1.489117 2.520693 2.859921 2.417407 1.384656 7 Cl 2.745176 4.080958 4.540348 3.964034 2.661329 8 H 3.469084 3.906790 3.430464 2.146635 1.077087 9 H 3.905488 3.353703 2.147483 1.068828 2.128006 10 H 3.474512 2.125562 1.084857 2.171069 3.439150 11 H 2.201633 1.084454 2.131827 3.389807 3.914260 12 H 1.104351 2.114957 3.154021 3.539810 3.138885 13 N 1.632479 2.525529 3.708147 4.201773 3.804260 14 O 2.443552 3.587520 4.632353 4.846909 4.151787 15 O 2.377568 2.687647 3.975589 4.805726 4.700779 6 7 8 9 10 6 C 0.000000 7 Cl 1.681283 0.000000 8 H 2.136688 2.815387 0.000000 9 H 3.371981 4.789266 2.441133 0.000000 10 H 3.943944 5.624406 4.311541 2.478011 0.000000 11 H 3.495000 4.939114 4.990652 4.265516 2.469255 12 H 2.088828 2.934095 4.034385 4.577598 4.067421 13 N 2.655951 3.305553 4.691594 5.243242 4.552859 14 O 2.909477 2.949785 4.843435 5.854690 5.549083 15 O 3.683939 4.482127 5.674171 5.819755 4.601061 11 12 13 14 15 11 H 0.000000 12 H 2.572871 0.000000 13 N 2.701584 2.121623 0.000000 14 O 3.888868 2.859282 1.203264 0.000000 15 O 2.356951 2.677266 1.210181 2.173907 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146492 0.468440 0.484282 2 6 0 0.752187 1.643096 0.349817 3 6 0 2.054817 1.510743 -0.013047 4 6 0 2.558766 0.229865 -0.335131 5 6 0 1.767088 -0.923228 -0.279853 6 6 0 0.432546 -0.842691 0.080399 7 17 0 -0.496483 -2.239129 0.196932 8 1 0 2.201584 -1.878582 -0.521985 9 1 0 3.579022 0.133424 -0.638726 10 1 0 2.697288 2.381970 -0.084535 11 1 0 0.325257 2.617611 0.559799 12 1 0 -0.437541 0.366437 1.544695 13 7 0 -1.592289 0.858338 -0.165824 14 8 0 -2.273385 -0.027779 -0.611636 15 8 0 -1.888221 2.017606 0.015996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3799302 1.2549291 0.6889810 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 589.4103456680 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000328 0.000278 -0.001247 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.002211 -0.002582 -0.010896 Ang= -1.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.609803032 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002294171 0.000840255 0.004122962 2 6 -0.003174390 -0.000944338 -0.001214034 3 6 -0.000952338 0.000266107 0.003837789 4 6 -0.009104603 -0.000561642 -0.009076944 5 6 -0.001791932 0.001750729 0.001949326 6 6 0.001245820 -0.000209148 0.005472391 7 17 -0.000182073 -0.000056571 -0.006422008 8 1 0.004606886 0.000604680 -0.003553169 9 1 0.011597233 0.000650375 0.006756579 10 1 0.000341365 -0.000151732 0.000012684 11 1 -0.001090557 -0.000108105 -0.001338754 12 1 -0.003250186 0.001464796 0.000432953 13 7 -0.010090529 -0.010029156 -0.005600112 14 8 0.008552929 0.004135325 -0.000311457 15 8 0.000998203 0.002348425 0.004931793 ------------------------------------------------------------------- Cartesian Forces: Max 0.011597233 RMS 0.004435656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013431626 RMS 0.002808610 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 11 10 12 9 13 ITU= 0 0 -1 -1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.01105 0.01489 0.01562 0.01662 Eigenvalues --- 0.01700 0.01781 0.01991 0.02249 0.04080 Eigenvalues --- 0.06154 0.06919 0.07532 0.15727 0.15992 Eigenvalues --- 0.15995 0.16063 0.18541 0.20347 0.21726 Eigenvalues --- 0.21944 0.23673 0.25406 0.26247 0.26962 Eigenvalues --- 0.29108 0.32632 0.33958 0.35323 0.35400 Eigenvalues --- 0.38266 0.41717 0.43041 0.45218 0.50601 Eigenvalues --- 0.56959 0.67323 0.99322 0.99639 RFO step: Lambda=-3.57135929D-03 EMin= 2.26273994D-03 Quartic linear search produced a step of -0.00138. Iteration 1 RMS(Cart)= 0.06148545 RMS(Int)= 0.00379652 Iteration 2 RMS(Cart)= 0.00367319 RMS(Int)= 0.00042468 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00042459 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80643 -0.00166 0.00000 -0.00598 -0.00599 2.80045 R2 2.81402 0.00249 -0.00000 0.00248 0.00242 2.81644 R3 2.08692 -0.00022 -0.00000 -0.00046 -0.00046 2.08646 R4 3.08494 -0.00148 -0.00000 0.00478 0.00478 3.08972 R5 2.56755 0.00394 -0.00000 0.00747 0.00753 2.57508 R6 2.04932 0.00036 -0.00000 0.00144 0.00144 2.05076 R7 2.67138 0.00557 -0.00000 0.01175 0.01180 2.68318 R8 2.05008 0.00001 -0.00000 -0.00011 -0.00011 2.04998 R9 2.64523 0.00079 0.00000 -0.00307 -0.00306 2.64217 R10 2.01979 0.01343 -0.00004 0.03668 0.03665 2.05644 R11 2.61662 0.00003 0.00000 -0.00372 -0.00378 2.61284 R12 2.03540 0.00573 -0.00001 0.01628 0.01627 2.05167 R13 3.17716 0.00640 -0.00001 0.02525 0.02524 3.20241 R14 2.27384 0.00295 -0.00000 0.00299 0.00299 2.27683 R15 2.28691 0.00212 -0.00000 0.00158 0.00158 2.28849 A1 2.02257 0.00139 -0.00000 0.00595 0.00558 2.02815 A2 1.89597 -0.00068 0.00000 -0.00122 -0.00146 1.89452 A3 1.88700 0.00224 0.00000 -0.00638 -0.00620 1.88080 A4 1.85624 0.00158 -0.00001 0.02401 0.02406 1.88030 A5 2.03383 -0.00407 0.00000 -0.01382 -0.01380 2.02003 A6 1.74268 -0.00067 0.00000 -0.00879 -0.00874 1.73394 A7 2.12621 -0.00164 0.00000 -0.00722 -0.00742 2.11879 A8 2.04319 -0.00092 0.00000 -0.00710 -0.00708 2.03611 A9 2.11377 0.00256 -0.00000 0.01442 0.01444 2.12821 A10 2.08392 -0.00030 0.00000 -0.00049 -0.00056 2.08336 A11 2.10267 0.00049 -0.00000 0.00248 0.00250 2.10517 A12 2.09616 -0.00021 0.00000 -0.00223 -0.00221 2.09395 A13 2.13623 0.00080 -0.00000 0.00653 0.00641 2.14264 A14 2.07918 -0.00000 -0.00000 -0.00125 -0.00119 2.07799 A15 2.06775 -0.00080 0.00000 -0.00527 -0.00521 2.06254 A16 2.10303 -0.00196 0.00000 -0.00975 -0.01003 2.09300 A17 2.08705 0.00215 -0.00000 0.01089 0.01097 2.09802 A18 2.09310 -0.00019 0.00000 -0.00111 -0.00103 2.09208 A19 2.09042 0.00170 -0.00000 0.00896 0.00851 2.09892 A20 2.09167 -0.00175 -0.00000 -0.00243 -0.00242 2.08925 A21 2.09705 0.00010 0.00000 -0.00393 -0.00390 2.09314 A22 2.06346 -0.00692 0.00001 -0.01420 -0.01620 2.04726 A23 1.96658 0.00193 0.00000 0.00882 0.00682 1.97340 A24 2.24298 0.00601 -0.00000 0.02106 0.01905 2.26203 D1 -0.09200 -0.00048 -0.00001 0.03298 0.03276 -0.05924 D2 3.05540 -0.00093 -0.00000 0.01464 0.01464 3.07003 D3 1.99536 0.00197 -0.00001 0.06709 0.06682 2.06218 D4 -1.14043 0.00152 -0.00001 0.04875 0.04869 -1.09174 D5 -2.41210 0.00191 -0.00001 0.05355 0.05337 -2.35873 D6 0.73529 0.00146 -0.00001 0.03522 0.03524 0.77054 D7 0.09291 -0.00016 0.00001 -0.05916 -0.05932 0.03360 D8 3.13809 0.00032 0.00001 -0.02856 -0.02863 3.10947 D9 -2.01595 -0.00133 0.00001 -0.07913 -0.07939 -2.09534 D10 1.02923 -0.00085 0.00001 -0.04852 -0.04870 0.98053 D11 2.34342 0.00050 0.00002 -0.07689 -0.07698 2.26644 D12 -0.89459 0.00098 0.00001 -0.04628 -0.04629 -0.94088 D13 2.66581 -0.00414 -0.00003 -0.18251 -0.18255 2.48327 D14 -0.61555 0.00338 0.00006 -0.07355 -0.07345 -0.68900 D15 0.35170 -0.00466 -0.00003 -0.17234 -0.17234 0.17936 D16 -2.92966 0.00286 0.00006 -0.06337 -0.06325 -2.99291 D17 -1.63727 -0.00445 -0.00002 -0.18977 -0.18986 -1.82714 D18 1.36455 0.00307 0.00006 -0.08080 -0.08077 1.28378 D19 0.05403 0.00077 -0.00000 0.00393 0.00384 0.05787 D20 -3.11920 0.00014 0.00000 -0.00499 -0.00498 -3.12419 D21 -3.09360 0.00123 -0.00001 0.02292 0.02286 -3.07074 D22 0.01635 0.00059 -0.00000 0.01400 0.01403 0.03038 D23 -0.01379 -0.00030 0.00000 -0.01681 -0.01666 -0.03044 D24 3.12062 -0.00051 0.00000 -0.01441 -0.01429 3.10632 D25 -3.12385 0.00032 0.00000 -0.00801 -0.00797 -3.13183 D26 0.01055 0.00011 0.00000 -0.00561 -0.00561 0.00494 D27 0.01694 -0.00057 0.00000 -0.01173 -0.01167 0.00528 D28 -3.12697 -0.00012 -0.00000 0.00539 0.00536 -3.12161 D29 -3.11751 -0.00036 0.00000 -0.01413 -0.01402 -3.13153 D30 0.02177 0.00009 -0.00000 0.00299 0.00301 0.02478 D31 -0.05884 0.00085 -0.00001 0.05063 0.05044 -0.00839 D32 -3.10371 0.00047 -0.00001 0.01984 0.01960 -3.08412 D33 3.08508 0.00040 -0.00001 0.03343 0.03346 3.11854 D34 0.04021 0.00002 -0.00000 0.00265 0.00261 0.04282 Item Value Threshold Converged? Maximum Force 0.013432 0.000450 NO RMS Force 0.002809 0.000300 NO Maximum Displacement 0.253774 0.001800 NO RMS Displacement 0.061726 0.001200 NO Predicted change in Energy=-2.073601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039190 -0.035909 0.006764 2 6 0 0.042930 -0.032796 1.488689 3 6 0 1.206270 0.029364 2.195550 4 6 0 2.437047 0.163959 1.500478 5 6 0 2.517889 0.201238 0.105138 6 6 0 1.366449 0.111391 -0.655027 7 17 0 1.470599 0.072394 -2.346015 8 1 0 3.483373 0.286795 -0.384004 9 1 0 3.360025 0.246506 2.071023 10 1 0 1.195173 0.014651 3.280194 11 1 0 -0.924903 -0.070419 1.978152 12 1 0 -0.406783 -0.984057 -0.341334 13 7 0 -1.121653 1.002192 -0.491266 14 8 0 -0.886480 1.666733 -1.468373 15 8 0 -2.124598 0.952735 0.185652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481932 0.000000 3 C 2.481354 1.362673 0.000000 4 C 2.832110 2.402218 1.419878 0.000000 5 C 2.491960 2.845067 2.473804 1.398177 0.000000 6 C 1.490397 2.523492 2.856251 2.407310 1.382655 7 Cl 2.756126 4.093196 4.549454 3.967104 2.668627 8 H 3.481269 3.930111 3.450444 2.158972 1.085698 9 H 3.920315 3.379385 2.168252 1.088221 2.139146 10 H 3.471915 2.130588 1.084800 2.175300 3.444614 11 H 2.194774 1.085214 2.144555 3.403794 3.928714 12 H 1.104106 2.110953 3.172498 3.577371 3.187157 13 N 1.635007 2.519460 3.685730 4.163416 3.774055 14 O 2.435546 3.535027 4.526026 4.703003 4.026579 15 O 2.385664 2.714286 3.998373 4.812436 4.703606 6 7 8 9 10 6 C 0.000000 7 Cl 1.694641 0.000000 8 H 2.141398 2.818992 0.000000 9 H 3.379933 4.807335 2.458454 0.000000 10 H 3.940134 5.633242 4.328541 2.490468 0.000000 11 H 3.495280 4.945426 5.014008 4.297636 2.489432 12 H 2.107786 2.942685 4.092701 4.639245 4.084011 13 N 2.647829 3.320300 4.661499 5.217454 4.535067 14 O 2.855926 2.977918 4.709109 5.707642 5.441649 15 O 3.688090 4.484392 5.676030 5.842471 4.634336 11 12 13 14 15 11 H 0.000000 12 H 2.546212 0.000000 13 N 2.699487 2.116296 0.000000 14 O 3.859754 2.920105 1.204848 0.000000 15 O 2.387293 2.641924 1.211016 2.185984 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160723 0.465602 0.516760 2 6 0 0.704587 1.662748 0.397589 3 6 0 2.003800 1.562783 -0.001072 4 6 0 2.521194 0.295145 -0.377168 5 6 0 1.762142 -0.877865 -0.324398 6 6 0 0.447830 -0.830217 0.102273 7 17 0 -0.446846 -2.262236 0.246090 8 1 0 2.205550 -1.828503 -0.604431 9 1 0 3.549581 0.226422 -0.726340 10 1 0 2.630522 2.445656 -0.068495 11 1 0 0.247920 2.618926 0.631832 12 1 0 -0.479551 0.366050 1.569132 13 7 0 -1.603183 0.822927 -0.165060 14 8 0 -2.151007 -0.050270 -0.788817 15 8 0 -1.975035 1.950245 0.074604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3536549 1.2665387 0.6985088 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 588.9649447756 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.60D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999914 -0.001162 0.003057 -0.012717 Ang= -1.50 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.611970779 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495619 -0.003781241 0.000774191 2 6 0.000987725 0.000739272 0.000161357 3 6 -0.000337055 0.000646295 0.000405781 4 6 -0.000122898 -0.000346201 0.002516280 5 6 0.001551080 0.000545052 -0.002095637 6 6 0.000090406 0.001262626 -0.001143787 7 17 -0.001730243 -0.000212532 0.000795743 8 1 -0.000589857 0.000001004 -0.000030669 9 1 -0.000671006 0.000146336 -0.000013616 10 1 0.000325694 -0.000145066 -0.000037104 11 1 -0.000171390 -0.000472250 -0.000261824 12 1 -0.001131233 0.001140410 -0.000061124 13 7 -0.002862674 0.001938596 -0.000621037 14 8 0.001928195 -0.000359250 0.000864445 15 8 0.002237637 -0.001103053 -0.001253000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003781241 RMS 0.001212086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003109260 RMS 0.000973116 Search for a local minimum. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 9 13 14 DE= -2.17D-03 DEPred=-2.07D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 6.0000D-01 1.1958D+00 Trust test= 1.05D+00 RLast= 3.99D-01 DXMaxT set to 6.00D-01 ITU= 1 0 0 -1 -1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00993 0.01495 0.01572 0.01663 Eigenvalues --- 0.01704 0.01791 0.02017 0.02252 0.03994 Eigenvalues --- 0.06177 0.07134 0.07624 0.15589 0.15920 Eigenvalues --- 0.15991 0.16116 0.18525 0.20239 0.21671 Eigenvalues --- 0.21822 0.23666 0.25558 0.25782 0.27009 Eigenvalues --- 0.29827 0.32505 0.33642 0.35049 0.35381 Eigenvalues --- 0.35459 0.41417 0.43214 0.47511 0.50709 Eigenvalues --- 0.56759 0.62733 0.99202 1.01224 RFO step: Lambda=-1.03459519D-03 EMin= 2.09677379D-03 Quartic linear search produced a step of 0.28696. Iteration 1 RMS(Cart)= 0.07535775 RMS(Int)= 0.00801230 Iteration 2 RMS(Cart)= 0.00882758 RMS(Int)= 0.00019291 Iteration 3 RMS(Cart)= 0.00011530 RMS(Int)= 0.00015666 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80045 0.00005 -0.00172 -0.00227 -0.00396 2.79649 R2 2.81644 -0.00128 0.00069 -0.00424 -0.00354 2.81290 R3 2.08646 -0.00050 -0.00013 -0.00207 -0.00220 2.08425 R4 3.08972 -0.00032 0.00137 -0.00095 0.00042 3.09014 R5 2.57508 0.00007 0.00216 -0.00101 0.00118 2.57626 R6 2.05076 0.00005 0.00041 0.00105 0.00146 2.05222 R7 2.68318 0.00011 0.00339 -0.00105 0.00233 2.68551 R8 2.04998 -0.00004 -0.00003 -0.00016 -0.00020 2.04978 R9 2.64217 0.00278 -0.00088 0.00511 0.00420 2.64637 R10 2.05644 -0.00057 0.01052 -0.00881 0.00170 2.05814 R11 2.61284 0.00050 -0.00108 -0.00228 -0.00339 2.60945 R12 2.05167 -0.00051 0.00467 -0.00548 -0.00081 2.05087 R13 3.20241 -0.00090 0.00724 0.00006 0.00730 3.20971 R14 2.27683 -0.00052 0.00086 -0.00113 -0.00028 2.27656 R15 2.28849 -0.00251 0.00045 -0.00402 -0.00357 2.28492 A1 2.02815 0.00069 0.00160 -0.00004 0.00117 2.02932 A2 1.89452 0.00007 -0.00042 0.01307 0.01243 1.90695 A3 1.88080 0.00167 -0.00178 -0.00649 -0.00835 1.87245 A4 1.88030 0.00063 0.00690 0.01169 0.01851 1.89882 A5 2.02003 -0.00311 -0.00396 -0.01479 -0.01883 2.00119 A6 1.73394 0.00006 -0.00251 -0.00113 -0.00346 1.73048 A7 2.11879 0.00001 -0.00213 0.00114 -0.00102 2.11777 A8 2.03611 -0.00033 -0.00203 -0.00397 -0.00602 2.03009 A9 2.12821 0.00032 0.00414 0.00278 0.00691 2.13512 A10 2.08336 -0.00023 -0.00016 -0.00111 -0.00131 2.08204 A11 2.10517 0.00044 0.00072 0.00361 0.00434 2.10952 A12 2.09395 -0.00022 -0.00064 -0.00232 -0.00294 2.09100 A13 2.14264 0.00016 0.00184 0.00110 0.00284 2.14548 A14 2.07799 -0.00041 -0.00034 -0.00321 -0.00350 2.07449 A15 2.06254 0.00026 -0.00150 0.00210 0.00066 2.06320 A16 2.09300 -0.00099 -0.00288 -0.00407 -0.00709 2.08591 A17 2.09802 0.00079 0.00315 0.00375 0.00694 2.10496 A18 2.09208 0.00019 -0.00029 0.00031 0.00006 2.09213 A19 2.09892 0.00034 0.00244 0.00358 0.00589 2.10482 A20 2.08925 -0.00287 -0.00070 -0.01049 -0.01119 2.07806 A21 2.09314 0.00253 -0.00112 0.00653 0.00542 2.09856 A22 2.04726 -0.00200 -0.00465 -0.00118 -0.00648 2.04078 A23 1.97340 -0.00015 0.00196 -0.00772 -0.00641 1.96698 A24 2.26203 0.00215 0.00547 0.00850 0.01331 2.27534 D1 -0.05924 -0.00054 0.00940 0.01578 0.02503 -0.03420 D2 3.07003 -0.00064 0.00420 0.01170 0.01587 3.08590 D3 2.06218 0.00082 0.01917 0.04136 0.06045 2.12262 D4 -1.09174 0.00072 0.01397 0.03728 0.05128 -1.04046 D5 -2.35873 0.00167 0.01532 0.04286 0.05809 -2.30064 D6 0.77054 0.00157 0.01011 0.03878 0.04892 0.81946 D7 0.03360 0.00032 -0.01702 -0.01496 -0.03205 0.00155 D8 3.10947 0.00036 -0.00821 -0.02139 -0.02963 3.07983 D9 -2.09534 -0.00074 -0.02278 -0.04115 -0.06414 -2.15948 D10 0.98053 -0.00070 -0.01397 -0.04758 -0.06173 0.91880 D11 2.26644 0.00040 -0.02209 -0.03949 -0.06156 2.20487 D12 -0.94088 0.00044 -0.01328 -0.04592 -0.05915 -1.00003 D13 2.48327 -0.00091 -0.05238 -0.17916 -0.23143 2.25184 D14 -0.68900 -0.00077 -0.02108 -0.19141 -0.21237 -0.90137 D15 0.17936 -0.00076 -0.04946 -0.16022 -0.20975 -0.03039 D16 -2.99291 -0.00063 -0.01815 -0.17247 -0.19069 3.09958 D17 -1.82714 -0.00028 -0.05448 -0.16734 -0.22187 -2.04901 D18 1.28378 -0.00015 -0.02318 -0.17959 -0.20281 1.08096 D19 0.05787 0.00038 0.00110 -0.00666 -0.00558 0.05229 D20 -3.12419 0.00017 -0.00143 -0.00164 -0.00304 -3.12723 D21 -3.07074 0.00049 0.00656 -0.00231 0.00424 -3.06650 D22 0.03038 0.00028 0.00403 0.00271 0.00677 0.03716 D23 -0.03044 -0.00002 -0.00478 -0.00422 -0.00891 -0.03935 D24 3.10632 -0.00023 -0.00410 -0.00533 -0.00937 3.09695 D25 -3.13183 0.00018 -0.00229 -0.00935 -0.01159 3.13977 D26 0.00494 -0.00003 -0.00161 -0.01046 -0.01206 -0.00712 D27 0.00528 -0.00019 -0.00335 0.00490 0.00158 0.00686 D28 -3.12161 -0.00011 0.00154 0.00602 0.00754 -3.11407 D29 -3.13153 0.00002 -0.00402 0.00602 0.00206 -3.12947 D30 0.02478 0.00010 0.00086 0.00714 0.00801 0.03279 D31 -0.00839 0.00003 0.01448 0.00522 0.01961 0.01121 D32 -3.08412 0.00019 0.00562 0.01230 0.01779 -3.06632 D33 3.11854 -0.00004 0.00960 0.00414 0.01376 3.13229 D34 0.04282 0.00011 0.00075 0.01122 0.01194 0.05476 Item Value Threshold Converged? Maximum Force 0.003109 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.331241 0.001800 NO RMS Displacement 0.079892 0.001200 NO Predicted change in Energy=-7.122571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032039 -0.062691 0.012798 2 6 0 0.041426 -0.049302 1.492544 3 6 0 1.207163 0.042407 2.193418 4 6 0 2.432241 0.191377 1.488755 5 6 0 2.509522 0.203670 0.090542 6 6 0 1.354887 0.074584 -0.655734 7 17 0 1.437502 -0.022824 -2.349431 8 1 0 3.468695 0.294302 -0.409045 9 1 0 3.354593 0.306273 2.056427 10 1 0 1.206147 0.038234 3.278107 11 1 0 -0.927634 -0.095377 1.980569 12 1 0 -0.449633 -0.990210 -0.339590 13 7 0 -1.094595 1.017154 -0.475677 14 8 0 -0.750572 1.832504 -1.293088 15 8 0 -2.167256 0.844677 0.055026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479837 0.000000 3 C 2.479328 1.363297 0.000000 4 C 2.829129 2.402902 1.421112 0.000000 5 C 2.492973 2.849755 2.478756 1.400401 0.000000 6 C 1.488524 2.521037 2.853161 2.402742 1.380860 7 Cl 2.749007 4.087848 4.549153 3.970776 2.674695 8 H 3.480805 3.934499 3.456992 2.164827 1.085272 9 H 3.918153 3.379567 2.167913 1.089122 2.142283 10 H 3.471449 2.133652 1.084697 2.174521 3.447713 11 H 2.189558 1.085988 2.149802 3.407766 3.933913 12 H 1.102940 2.117347 3.198031 3.611674 3.219777 13 N 1.635230 2.510333 3.656815 4.120616 3.737917 14 O 2.430963 3.453723 4.380970 4.534562 3.898172 15 O 2.379495 2.782792 4.074685 4.861867 4.720636 6 7 8 9 10 6 C 0.000000 7 Cl 1.698506 0.000000 8 H 2.139467 2.826908 0.000000 9 H 3.377621 4.816132 2.468140 0.000000 10 H 3.936820 5.632623 4.333565 2.485995 0.000000 11 H 3.491258 4.934373 5.018946 4.301691 2.500895 12 H 2.118968 2.921742 4.124087 4.679092 4.109383 13 N 2.630745 3.317232 4.620669 5.168383 4.510277 14 O 2.815930 3.057086 4.577097 5.513712 5.286206 15 O 3.674739 4.419078 5.681744 5.897991 4.734812 11 12 13 14 15 11 H 0.000000 12 H 2.532261 0.000000 13 N 2.701619 2.112819 0.000000 14 O 3.803275 2.994567 1.204702 0.000000 15 O 2.475496 2.544161 1.209130 2.190937 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188308 0.454391 0.536977 2 6 0 0.619224 1.690011 0.431865 3 6 0 1.915271 1.656325 0.010313 4 6 0 2.482299 0.418215 -0.396038 5 6 0 1.782542 -0.793632 -0.342286 6 6 0 0.479803 -0.807193 0.115385 7 17 0 -0.349573 -2.278907 0.291782 8 1 0 2.261068 -1.721589 -0.638466 9 1 0 3.504662 0.406215 -0.771293 10 1 0 2.504235 2.565115 -0.051250 11 1 0 0.115713 2.617463 0.688143 12 1 0 -0.543167 0.338879 1.574864 13 7 0 -1.620403 0.746088 -0.196505 14 8 0 -1.984169 -0.053746 -1.020670 15 8 0 -2.153574 1.754247 0.205164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3450437 1.2624415 0.7135095 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 589.3547747461 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999651 -0.004284 0.006332 -0.025276 Ang= -3.03 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.612732642 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944522 -0.004489946 -0.001088214 2 6 -0.000146864 0.001404896 0.000511815 3 6 0.000287123 0.000606990 -0.000309202 4 6 0.000103632 0.000130270 0.002746460 5 6 0.000477489 0.000357489 -0.001470700 6 6 0.000307921 -0.000534103 -0.002814568 7 17 -0.001936641 0.000999687 0.002381337 8 1 -0.000041252 -0.000047346 0.000486715 9 1 -0.001040611 -0.000193190 -0.000457728 10 1 0.000009069 0.000038635 0.000005143 11 1 0.000156168 -0.000528856 0.000433693 12 1 0.000225773 0.001131885 0.000170277 13 7 -0.000631855 0.000414452 -0.000076835 14 8 0.000338959 0.000396972 -0.000032539 15 8 0.000946568 0.000312165 -0.000485653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489946 RMS 0.001148496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002936741 RMS 0.000816928 Search for a local minimum. Step number 15 out of a maximum of 83 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 14 15 DE= -7.62D-04 DEPred=-7.12D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 1.0091D+00 1.6511D+00 Trust test= 1.07D+00 RLast= 5.50D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 0 -1 -1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00227 0.00862 0.01501 0.01580 0.01660 Eigenvalues --- 0.01751 0.01943 0.02014 0.02256 0.03897 Eigenvalues --- 0.06197 0.07222 0.07604 0.15658 0.15919 Eigenvalues --- 0.15994 0.16118 0.18503 0.20145 0.21663 Eigenvalues --- 0.21804 0.23639 0.25281 0.26028 0.27131 Eigenvalues --- 0.29562 0.32470 0.33664 0.35055 0.35380 Eigenvalues --- 0.35454 0.41162 0.43191 0.48140 0.50710 Eigenvalues --- 0.55808 0.59799 0.99135 1.00989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-4.11368426D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46252 -0.46252 Iteration 1 RMS(Cart)= 0.04243514 RMS(Int)= 0.00152228 Iteration 2 RMS(Cart)= 0.00173401 RMS(Int)= 0.00015490 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00015490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79649 0.00084 -0.00183 0.00266 0.00091 2.79740 R2 2.81290 -0.00152 -0.00164 -0.00188 -0.00340 2.80950 R3 2.08425 -0.00110 -0.00102 -0.00400 -0.00502 2.07924 R4 3.09014 0.00047 0.00020 0.00563 0.00582 3.09596 R5 2.57626 -0.00035 0.00055 -0.00042 0.00009 2.57635 R6 2.05222 0.00008 0.00068 0.00031 0.00099 2.05321 R7 2.68551 -0.00069 0.00108 -0.00129 -0.00033 2.68518 R8 2.04978 0.00000 -0.00009 0.00005 -0.00004 2.04974 R9 2.64637 0.00211 0.00194 0.00482 0.00667 2.65304 R10 2.05814 -0.00114 0.00079 -0.00106 -0.00027 2.05787 R11 2.60945 0.00078 -0.00157 0.00020 -0.00134 2.60811 R12 2.05087 -0.00026 -0.00037 0.00191 0.00154 2.05241 R13 3.20971 -0.00253 0.00338 -0.00291 0.00046 3.21017 R14 2.27656 0.00039 -0.00013 0.00060 0.00047 2.27703 R15 2.28492 -0.00110 -0.00165 -0.00098 -0.00263 2.28230 A1 2.02932 0.00087 0.00054 0.00133 0.00144 2.03076 A2 1.90695 0.00015 0.00575 0.00788 0.01335 1.92030 A3 1.87245 0.00020 -0.00386 -0.01413 -0.01828 1.85417 A4 1.89882 0.00016 0.00856 0.00893 0.01734 1.91616 A5 2.00119 -0.00195 -0.00871 -0.00928 -0.01829 1.98290 A6 1.73048 0.00056 -0.00160 0.00710 0.00583 1.73631 A7 2.11777 -0.00023 -0.00047 -0.00049 -0.00080 2.11697 A8 2.03009 0.00057 -0.00279 0.00333 0.00045 2.03054 A9 2.13512 -0.00034 0.00319 -0.00278 0.00032 2.13544 A10 2.08204 -0.00005 -0.00061 -0.00029 -0.00093 2.08111 A11 2.10952 0.00004 0.00201 0.00017 0.00219 2.11170 A12 2.09100 0.00000 -0.00136 0.00029 -0.00106 2.08994 A13 2.14548 0.00019 0.00132 0.00111 0.00233 2.14782 A14 2.07449 -0.00026 -0.00162 -0.00113 -0.00271 2.07179 A15 2.06320 0.00007 0.00030 0.00002 0.00037 2.06357 A16 2.08591 -0.00044 -0.00328 -0.00143 -0.00466 2.08125 A17 2.10496 -0.00019 0.00321 -0.00186 0.00132 2.10628 A18 2.09213 0.00064 0.00003 0.00346 0.00345 2.09558 A19 2.10482 -0.00035 0.00273 0.00001 0.00275 2.10757 A20 2.07806 -0.00256 -0.00517 -0.00522 -0.01078 2.06728 A21 2.09856 0.00294 0.00251 0.00744 0.00956 2.10813 A22 2.04078 -0.00033 -0.00300 0.00405 0.00099 2.04177 A23 1.96698 0.00032 -0.00297 -0.00121 -0.00424 1.96274 A24 2.27534 0.00002 0.00616 -0.00277 0.00333 2.27867 D1 -0.03420 -0.00055 0.01158 0.00518 0.01663 -0.01757 D2 3.08590 -0.00051 0.00734 0.00809 0.01538 3.10129 D3 2.12262 0.00045 0.02796 0.02464 0.05261 2.17523 D4 -1.04046 0.00049 0.02372 0.02756 0.05136 -0.98910 D5 -2.30064 0.00125 0.02687 0.02967 0.05643 -2.24421 D6 0.81946 0.00129 0.02263 0.03259 0.05518 0.87465 D7 0.00155 0.00051 -0.01482 -0.00233 -0.01712 -0.01557 D8 3.07983 0.00117 -0.01371 0.03823 0.02436 3.10419 D9 -2.15948 -0.00048 -0.02967 -0.02119 -0.05098 -2.21046 D10 0.91880 0.00018 -0.02855 0.01936 -0.00950 0.90930 D11 2.20487 -0.00024 -0.02847 -0.03042 -0.05877 2.14610 D12 -1.00003 0.00042 -0.02736 0.01014 -0.01729 -1.01732 D13 2.25184 -0.00044 -0.10704 -0.00620 -0.11292 2.13892 D14 -0.90137 -0.00016 -0.09823 -0.00072 -0.09862 -0.99999 D15 -0.03039 -0.00023 -0.09701 0.01183 -0.08548 -0.11587 D16 3.09958 0.00004 -0.08820 0.01731 -0.07118 3.02840 D17 -2.04901 0.00003 -0.10262 0.00091 -0.10174 -2.15075 D18 1.08096 0.00030 -0.09381 0.00640 -0.08744 0.99352 D19 0.05229 0.00023 -0.00258 -0.00624 -0.00878 0.04351 D20 -3.12723 0.00013 -0.00141 -0.00122 -0.00257 -3.12980 D21 -3.06650 0.00018 0.00196 -0.00941 -0.00745 -3.07396 D22 0.03716 0.00008 0.00313 -0.00439 -0.00125 0.03591 D23 -0.03935 0.00014 -0.00412 0.00446 0.00041 -0.03894 D24 3.09695 -0.00005 -0.00434 0.00404 -0.00030 3.09665 D25 3.13977 0.00024 -0.00536 -0.00050 -0.00579 3.13397 D26 -0.00712 0.00005 -0.00558 -0.00093 -0.00650 -0.01362 D27 0.00686 -0.00018 0.00073 -0.00165 -0.00095 0.00591 D28 -3.11407 -0.00032 0.00349 -0.01124 -0.00787 -3.12193 D29 -3.12947 0.00001 0.00095 -0.00122 -0.00024 -3.12971 D30 0.03279 -0.00013 0.00371 -0.01082 -0.00715 0.02563 D31 0.01121 -0.00017 0.00907 0.00068 0.00974 0.02095 D32 -3.06632 -0.00063 0.00823 -0.03988 -0.03197 -3.09830 D33 3.13229 -0.00004 0.00636 0.01015 0.01658 -3.13431 D34 0.05476 -0.00050 0.00552 -0.03042 -0.02513 0.02963 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.192848 0.001800 NO RMS Displacement 0.042665 0.001200 NO Predicted change in Energy=-2.185266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029250 -0.097804 0.011677 2 6 0 0.038058 -0.067452 1.491659 3 6 0 1.202141 0.055949 2.190513 4 6 0 2.423992 0.210890 1.481899 5 6 0 2.503333 0.198718 0.080266 6 6 0 1.349263 0.036449 -0.659063 7 17 0 1.407473 -0.046906 -2.354769 8 1 0 3.460950 0.302498 -0.421515 9 1 0 3.343166 0.351276 2.048716 10 1 0 1.203968 0.066743 3.275133 11 1 0 -0.930298 -0.126509 1.980849 12 1 0 -0.478274 -1.007138 -0.343508 13 7 0 -1.065234 1.025071 -0.463006 14 8 0 -0.670125 1.900151 -1.191037 15 8 0 -2.163136 0.822841 -0.002191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480319 0.000000 3 C 2.479242 1.363347 0.000000 4 C 2.826948 2.402134 1.420936 0.000000 5 C 2.492733 2.853149 2.483269 1.403930 0.000000 6 C 1.486725 2.521043 2.853438 2.401914 1.380151 7 Cl 2.739007 4.082980 4.551080 3.977411 2.681536 8 H 3.482020 3.938691 3.462036 2.169484 1.086086 9 H 3.915768 3.377777 2.165943 1.088976 2.145551 10 H 3.472345 2.134978 1.084675 2.173689 3.451513 11 H 2.190706 1.086512 2.150476 3.407939 3.937996 12 H 1.100284 2.125429 3.221058 3.638523 3.244018 13 N 1.638312 2.496312 3.622340 4.076793 3.703063 14 O 2.434639 3.401447 4.282679 4.423997 3.818628 15 O 2.377885 2.805257 4.089152 4.859913 4.708744 6 7 8 9 10 6 C 0.000000 7 Cl 1.698751 0.000000 8 H 2.141595 2.841887 0.000000 9 H 3.377400 4.826607 2.473519 0.000000 10 H 3.936994 5.634725 4.337598 2.482181 0.000000 11 H 3.491717 4.926367 5.023789 4.300625 2.503519 12 H 2.128037 2.919462 4.151953 4.708654 4.132520 13 N 2.616412 3.292747 4.583685 5.118275 4.476756 14 O 2.798984 3.075990 4.495602 5.385305 5.178830 15 O 3.658804 4.363523 5.663650 5.894739 4.759193 11 12 13 14 15 11 H 0.000000 12 H 2.526355 0.000000 13 N 2.704953 2.118649 0.000000 14 O 3.773049 3.034377 1.204950 0.000000 15 O 2.520635 2.510793 1.207740 2.191582 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168825 0.453338 0.572035 2 6 0 0.685209 1.657636 0.464153 3 6 0 1.969961 1.576785 0.015163 4 6 0 2.480055 0.319311 -0.406286 5 6 0 1.735910 -0.869457 -0.342252 6 6 0 0.444760 -0.831391 0.143855 7 17 0 -0.468927 -2.255267 0.297169 8 1 0 2.170774 -1.813179 -0.658265 9 1 0 3.493071 0.272211 -0.803085 10 1 0 2.594919 2.460800 -0.051668 11 1 0 0.224168 2.601927 0.740310 12 1 0 -0.557045 0.357347 1.597069 13 7 0 -1.562639 0.808452 -0.212339 14 8 0 -1.879537 0.082125 -1.120045 15 8 0 -2.107722 1.788367 0.236311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3410887 1.2712324 0.7255257 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.3021137482 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.54D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999754 -0.003092 0.004961 0.021373 Ang= -2.54 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.612991666 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284616 -0.002952148 -0.000253916 2 6 -0.000345420 0.000350129 0.000671600 3 6 0.000290994 0.000343444 -0.000653213 4 6 0.000596041 -0.000107284 0.000642252 5 6 0.000512204 -0.000032651 0.000151585 6 6 0.000062751 0.001011120 -0.003006074 7 17 -0.000823812 0.000113636 0.002554204 8 1 -0.000532677 -0.000249239 0.000849356 9 1 -0.000804330 -0.000110287 -0.000628101 10 1 -0.000121079 0.000205307 0.000010239 11 1 0.000423581 -0.000431996 0.000370879 12 1 0.000259584 0.000570578 -0.000088875 13 7 -0.000227112 0.000610613 -0.000354763 14 8 0.000007813 0.000116329 -0.000137371 15 8 -0.000583154 0.000562450 -0.000127802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006074 RMS 0.000874756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002583330 RMS 0.000549562 Search for a local minimum. Step number 16 out of a maximum of 83 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 15 16 DE= -2.59D-04 DEPred=-2.19D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.6971D+00 8.2864D-01 Trust test= 1.19D+00 RLast= 2.76D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00229 0.00779 0.01508 0.01562 0.01665 Eigenvalues --- 0.01743 0.01903 0.02180 0.02270 0.03657 Eigenvalues --- 0.06140 0.07230 0.07621 0.15654 0.15949 Eigenvalues --- 0.15992 0.16113 0.18290 0.19842 0.21538 Eigenvalues --- 0.21839 0.23541 0.25302 0.25800 0.27574 Eigenvalues --- 0.30127 0.32445 0.33788 0.34993 0.35357 Eigenvalues --- 0.35418 0.40764 0.43190 0.44960 0.50737 Eigenvalues --- 0.54712 0.59699 0.99215 1.01204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-1.49026065D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.37385 -0.41326 0.03941 Iteration 1 RMS(Cart)= 0.01791702 RMS(Int)= 0.00019264 Iteration 2 RMS(Cart)= 0.00024659 RMS(Int)= 0.00006871 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79740 0.00075 0.00050 0.00204 0.00258 2.79998 R2 2.80950 -0.00055 -0.00113 0.00300 0.00193 2.81144 R3 2.07924 -0.00056 -0.00179 -0.00191 -0.00370 2.07553 R4 3.09596 0.00160 0.00216 0.00747 0.00963 3.10559 R5 2.57635 -0.00031 -0.00001 -0.00057 -0.00060 2.57575 R6 2.05321 -0.00019 0.00031 -0.00055 -0.00024 2.05297 R7 2.68518 -0.00054 -0.00022 -0.00073 -0.00101 2.68417 R8 2.04974 0.00001 -0.00001 0.00003 0.00002 2.04976 R9 2.65304 -0.00034 0.00233 -0.00269 -0.00041 2.65263 R10 2.05787 -0.00102 -0.00017 -0.00063 -0.00080 2.05707 R11 2.60811 0.00046 -0.00037 0.00208 0.00173 2.60984 R12 2.05241 -0.00089 0.00061 -0.00289 -0.00229 2.05012 R13 3.21017 -0.00258 -0.00011 -0.00728 -0.00739 3.20278 R14 2.27703 0.00017 0.00019 0.00042 0.00061 2.27763 R15 2.28230 0.00039 -0.00084 0.00055 -0.00029 2.28200 A1 2.03076 0.00017 0.00049 0.00031 0.00060 2.03136 A2 1.92030 0.00012 0.00450 0.00507 0.00948 1.92978 A3 1.85417 0.00045 -0.00650 -0.00046 -0.00714 1.84703 A4 1.91616 0.00006 0.00575 0.00207 0.00776 1.92392 A5 1.98290 -0.00101 -0.00610 -0.00895 -0.01519 1.96771 A6 1.73631 0.00023 0.00232 0.00245 0.00492 1.74122 A7 2.11697 -0.00031 -0.00026 -0.00095 -0.00113 2.11584 A8 2.03054 0.00067 0.00041 0.00314 0.00351 2.03405 A9 2.13544 -0.00036 -0.00015 -0.00217 -0.00236 2.13308 A10 2.08111 0.00023 -0.00030 0.00139 0.00106 2.08217 A11 2.11170 -0.00021 0.00065 -0.00107 -0.00043 2.11128 A12 2.08994 -0.00002 -0.00028 -0.00016 -0.00044 2.08950 A13 2.14782 0.00008 0.00076 0.00046 0.00117 2.14898 A14 2.07179 0.00008 -0.00087 0.00101 0.00016 2.07195 A15 2.06357 -0.00016 0.00011 -0.00147 -0.00133 2.06223 A16 2.08125 0.00012 -0.00146 0.00120 -0.00025 2.08100 A17 2.10628 -0.00056 0.00022 -0.00322 -0.00301 2.10326 A18 2.09558 0.00044 0.00129 0.00202 0.00330 2.09887 A19 2.10757 -0.00027 0.00080 -0.00179 -0.00096 2.10661 A20 2.06728 -0.00104 -0.00359 -0.00304 -0.00679 2.06049 A21 2.10813 0.00131 0.00336 0.00447 0.00768 2.11580 A22 2.04177 -0.00048 0.00062 -0.00285 -0.00224 2.03953 A23 1.96274 0.00106 -0.00133 0.00464 0.00329 1.96603 A24 2.27867 -0.00058 0.00072 -0.00179 -0.00108 2.27759 D1 -0.01757 -0.00017 0.00523 0.00490 0.01009 -0.00747 D2 3.10129 -0.00016 0.00513 0.00571 0.01081 3.11209 D3 2.17523 0.00015 0.01729 0.01241 0.02973 2.20496 D4 -0.98910 0.00016 0.01718 0.01321 0.03044 -0.95865 D5 -2.24421 0.00068 0.01881 0.01709 0.03588 -2.20833 D6 0.87465 0.00069 0.01870 0.01790 0.03660 0.91124 D7 -0.01557 0.00034 -0.00514 0.00992 0.00480 -0.01077 D8 3.10419 0.00019 0.01027 -0.00892 0.00132 3.10551 D9 -2.21046 -0.00001 -0.01653 0.00091 -0.01566 -2.22612 D10 0.90930 -0.00017 -0.00112 -0.01792 -0.01914 0.89016 D11 2.14610 0.00022 -0.01955 0.00157 -0.01792 2.12818 D12 -1.01732 0.00007 -0.00413 -0.01727 -0.02140 -1.03872 D13 2.13892 -0.00015 -0.03309 0.00162 -0.03131 2.10761 D14 -0.99999 -0.00012 -0.02850 0.00209 -0.02625 -1.02624 D15 -0.11587 0.00001 -0.02369 0.00815 -0.01570 -0.13157 D16 3.02840 0.00004 -0.01910 0.00861 -0.01065 3.01775 D17 -2.15075 0.00022 -0.02929 0.00796 -0.02133 -2.17208 D18 0.99352 0.00025 -0.02470 0.00843 -0.01627 0.97725 D19 0.04351 -0.00006 -0.00306 -0.01315 -0.01619 0.02732 D20 -3.12980 -0.00006 -0.00084 -0.00733 -0.00815 -3.13795 D21 -3.07396 -0.00009 -0.00295 -0.01408 -0.01703 -3.09098 D22 0.03591 -0.00009 -0.00073 -0.00826 -0.00898 0.02693 D23 -0.03894 0.00016 0.00050 0.00743 0.00796 -0.03099 D24 3.09665 0.00007 0.00026 0.00645 0.00670 3.10335 D25 3.13397 0.00017 -0.00171 0.00170 0.00002 3.13399 D26 -0.01362 0.00007 -0.00196 0.00072 -0.00123 -0.01486 D27 0.00591 -0.00001 -0.00042 0.00726 0.00683 0.01274 D28 -3.12193 -0.00002 -0.00324 0.00711 0.00385 -3.11808 D29 -3.12971 0.00009 -0.00017 0.00823 0.00807 -3.12164 D30 0.02563 0.00007 -0.00299 0.00808 0.00509 0.03072 D31 0.02095 -0.00025 0.00287 -0.01566 -0.01279 0.00816 D32 -3.09830 -0.00006 -0.01265 0.00371 -0.00901 -3.10731 D33 -3.13431 -0.00025 0.00566 -0.01556 -0.00987 3.13901 D34 0.02963 -0.00006 -0.00986 0.00382 -0.00609 0.02354 Item Value Threshold Converged? Maximum Force 0.002583 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.064288 0.001800 NO RMS Displacement 0.017979 0.001200 NO Predicted change in Energy=-7.514333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027490 -0.115515 0.010421 2 6 0 0.036616 -0.082049 1.491700 3 6 0 1.199102 0.064632 2.188093 4 6 0 2.419510 0.221139 1.478416 5 6 0 2.500643 0.197195 0.077254 6 6 0 1.346533 0.028915 -0.662378 7 17 0 1.392005 -0.056931 -2.354431 8 1 0 3.459031 0.299402 -0.420748 9 1 0 3.337267 0.373705 2.043567 10 1 0 1.201245 0.085212 3.272582 11 1 0 -0.928281 -0.158797 1.984970 12 1 0 -0.487259 -1.015498 -0.352044 13 7 0 -1.053098 1.031001 -0.457155 14 8 0 -0.636105 1.918855 -1.157521 15 8 0 -2.160172 0.833511 -0.017105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481685 0.000000 3 C 2.479392 1.363031 0.000000 4 C 2.826678 2.402142 1.420399 0.000000 5 C 2.493740 2.854832 2.483390 1.403713 0.000000 6 C 1.487748 2.523539 2.854505 2.402338 1.381066 7 Cl 2.730908 4.078043 4.548243 3.977915 2.684539 8 H 3.483322 3.939020 3.459544 2.166460 1.084877 9 H 3.915053 3.377361 2.165217 1.088554 2.144174 10 H 3.472706 2.134450 1.084686 2.172943 3.451246 11 H 2.194132 1.086385 2.148706 3.407147 3.940004 12 H 1.098325 2.131939 3.234624 3.650913 3.253073 13 N 1.643410 2.494874 3.606052 4.057255 3.689160 14 O 2.437849 3.387409 4.242553 4.378035 3.785230 15 O 2.384801 2.817911 4.091307 4.856447 4.704997 6 7 8 9 10 6 C 0.000000 7 Cl 1.694839 0.000000 8 H 2.143407 2.852840 0.000000 9 H 3.376986 4.828237 2.468440 0.000000 10 H 3.938044 5.632040 4.334070 2.481189 0.000000 11 H 3.495492 4.921840 5.024532 4.299056 2.500472 12 H 2.133050 2.908614 4.160155 4.721847 4.147351 13 N 2.608548 3.280515 4.571200 5.095189 4.459543 14 O 2.783504 3.074013 4.464930 5.331241 5.134580 15 O 3.655234 4.344415 5.658943 5.888941 4.762470 11 12 13 14 15 11 H 0.000000 12 H 2.527859 0.000000 13 N 2.719407 2.125883 0.000000 14 O 3.778525 3.046535 1.205271 0.000000 15 O 2.551576 2.515881 1.207584 2.191186 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157398 0.451363 0.591498 2 6 0 0.724766 1.637194 0.486708 3 6 0 1.999418 1.530332 0.015862 4 6 0 2.478230 0.263584 -0.412649 5 6 0 1.710993 -0.909882 -0.343847 6 6 0 0.422018 -0.845086 0.147772 7 17 0 -0.531654 -2.237943 0.299223 8 1 0 2.127157 -1.859511 -0.663176 9 1 0 3.485167 0.195779 -0.820608 10 1 0 2.642698 2.400724 -0.055914 11 1 0 0.294872 2.589789 0.783330 12 1 0 -0.560322 0.358893 1.609053 13 7 0 -1.532749 0.842915 -0.218373 14 8 0 -1.835653 0.139421 -1.148977 15 8 0 -2.075643 1.822320 0.233612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3405915 1.2755893 0.7307088 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.7820725420 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.54D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999925 -0.000980 0.002018 0.012032 Ang= -1.40 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.613075629 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001771072 -0.000557280 0.000614876 2 6 -0.000265171 -0.000109169 -0.000164631 3 6 0.000072647 0.000038850 -0.000202313 4 6 0.000680515 0.000239669 0.000311877 5 6 -0.000606477 0.000085168 -0.000250893 6 6 -0.000269972 -0.000651211 -0.000254499 7 17 0.000121112 0.000147601 0.000733607 8 1 0.000008351 0.000044140 0.000105039 9 1 -0.000559507 -0.000245399 -0.000417715 10 1 -0.000101388 0.000107781 0.000019311 11 1 0.000162169 -0.000067931 0.000105595 12 1 -0.000079597 0.000108393 -0.000311527 13 7 -0.000915459 0.001055679 -0.000146654 14 8 -0.000086717 -0.000201835 -0.000034569 15 8 0.000068422 0.000005544 -0.000107504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771072 RMS 0.000446084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295851 RMS 0.000236493 Search for a local minimum. Step number 17 out of a maximum of 83 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 15 16 17 DE= -8.40D-05 DEPred=-7.51D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.6971D+00 3.1417D-01 Trust test= 1.12D+00 RLast= 1.05D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 -1 -1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.00673 0.01509 0.01580 0.01666 Eigenvalues --- 0.01740 0.01823 0.02222 0.02351 0.03740 Eigenvalues --- 0.06370 0.07182 0.07621 0.15431 0.15922 Eigenvalues --- 0.15989 0.16113 0.18239 0.19542 0.21460 Eigenvalues --- 0.21864 0.22845 0.25542 0.26547 0.27532 Eigenvalues --- 0.30313 0.32553 0.33858 0.34494 0.35373 Eigenvalues --- 0.35413 0.39857 0.43137 0.43695 0.50736 Eigenvalues --- 0.55168 0.61009 0.99237 1.01295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-2.75252430D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14515 0.05401 -0.30178 0.10263 Iteration 1 RMS(Cart)= 0.00510999 RMS(Int)= 0.00002932 Iteration 2 RMS(Cart)= 0.00001876 RMS(Int)= 0.00002648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79998 -0.00014 0.00096 -0.00100 -0.00002 2.79996 R2 2.81144 -0.00059 -0.00003 -0.00234 -0.00235 2.80909 R3 2.07553 0.00005 -0.00131 0.00076 -0.00056 2.07498 R4 3.10559 0.00130 0.00251 0.00428 0.00679 3.11239 R5 2.57575 -0.00010 -0.00019 0.00002 -0.00018 2.57558 R6 2.05297 -0.00009 0.00001 -0.00030 -0.00028 2.05269 R7 2.68417 -0.00011 -0.00045 0.00017 -0.00030 2.68386 R8 2.04976 0.00002 0.00001 0.00005 0.00007 2.04983 R9 2.65263 -0.00022 0.00084 -0.00125 -0.00042 2.65221 R10 2.05707 -0.00072 -0.00035 -0.00185 -0.00219 2.05488 R11 2.60984 -0.00052 0.00033 -0.00164 -0.00130 2.60854 R12 2.05012 -0.00004 0.00006 -0.00046 -0.00040 2.04972 R13 3.20278 -0.00074 -0.00173 0.00000 -0.00173 3.20106 R14 2.27763 -0.00016 0.00021 -0.00032 -0.00011 2.27753 R15 2.28200 -0.00010 -0.00020 0.00001 -0.00019 2.28181 A1 2.03136 0.00008 0.00025 0.00051 0.00073 2.03208 A2 1.92978 0.00012 0.00276 0.00084 0.00358 1.93336 A3 1.84703 -0.00010 -0.00382 0.00241 -0.00146 1.84557 A4 1.92392 -0.00013 0.00268 -0.00214 0.00053 1.92445 A5 1.96771 0.00011 -0.00391 0.00134 -0.00263 1.96508 A6 1.74122 -0.00010 0.00223 -0.00333 -0.00106 1.74016 A7 2.11584 -0.00011 -0.00022 -0.00078 -0.00096 2.11488 A8 2.03405 0.00022 0.00122 0.00080 0.00200 2.03604 A9 2.13308 -0.00011 -0.00099 -0.00008 -0.00108 2.13200 A10 2.08217 -0.00001 0.00010 0.00021 0.00030 2.08246 A11 2.11128 -0.00008 -0.00007 -0.00059 -0.00066 2.11061 A12 2.08950 0.00009 0.00003 0.00036 0.00038 2.08988 A13 2.14898 -0.00014 0.00034 -0.00064 -0.00031 2.14867 A14 2.07195 0.00012 -0.00016 0.00080 0.00064 2.07259 A15 2.06223 0.00001 -0.00019 -0.00013 -0.00032 2.06192 A16 2.08100 0.00013 -0.00024 0.00032 0.00010 2.08110 A17 2.10326 -0.00017 -0.00089 -0.00047 -0.00137 2.10189 A18 2.09887 0.00004 0.00116 0.00013 0.00127 2.10014 A19 2.10661 0.00004 -0.00020 0.00035 0.00017 2.10678 A20 2.06049 0.00022 -0.00199 0.00133 -0.00074 2.05975 A21 2.11580 -0.00027 0.00246 -0.00165 0.00073 2.11653 A22 2.03953 -0.00003 0.00054 -0.00142 -0.00088 2.03864 A23 1.96603 0.00005 0.00029 0.00042 0.00071 1.96675 A24 2.27759 -0.00002 -0.00086 0.00103 0.00018 2.27777 D1 -0.00747 0.00009 0.00221 0.00537 0.00757 0.00009 D2 3.11209 0.00006 0.00300 0.00255 0.00555 3.11764 D3 2.20496 0.00008 0.00859 0.00357 0.01217 2.21713 D4 -0.95865 0.00006 0.00939 0.00075 0.01015 -0.94850 D5 -2.20833 -0.00003 0.01049 0.00125 0.01172 -2.19660 D6 0.91124 -0.00006 0.01128 -0.00156 0.00971 0.92095 D7 -0.01077 -0.00008 0.00058 -0.00661 -0.00602 -0.01679 D8 3.10551 0.00005 0.00808 -0.00562 0.00243 3.10794 D9 -2.22612 -0.00020 -0.00584 -0.00628 -0.01211 -2.23823 D10 0.89016 -0.00007 0.00166 -0.00529 -0.00366 0.88650 D11 2.12818 -0.00005 -0.00799 -0.00172 -0.00969 2.11850 D12 -1.03872 0.00008 -0.00048 -0.00073 -0.00124 -1.03996 D13 2.10761 0.00012 -0.00328 0.00404 0.00082 2.10843 D14 -1.02624 -0.00003 -0.00166 0.00112 -0.00048 -1.02673 D15 -0.13157 0.00002 0.00222 0.00063 0.00279 -0.12878 D16 3.01775 -0.00014 0.00385 -0.00229 0.00150 3.01925 D17 -2.17208 0.00018 -0.00059 0.00442 0.00383 -2.16825 D18 0.97725 0.00003 0.00104 0.00149 0.00253 0.97978 D19 0.02732 -0.00006 -0.00353 -0.00211 -0.00562 0.02170 D20 -3.13795 -0.00006 -0.00138 -0.00336 -0.00473 3.14050 D21 -3.09098 -0.00004 -0.00439 0.00085 -0.00353 -3.09452 D22 0.02693 -0.00004 -0.00225 -0.00039 -0.00264 0.02428 D23 -0.03099 0.00002 0.00215 -0.00024 0.00192 -0.02907 D24 3.10335 0.00007 0.00188 0.00292 0.00479 3.10815 D25 3.13399 0.00003 0.00004 0.00101 0.00105 3.13504 D26 -0.01486 0.00007 -0.00024 0.00417 0.00393 -0.01093 D27 0.01274 -0.00001 0.00064 -0.00103 -0.00041 0.01233 D28 -3.11808 -0.00003 -0.00178 0.00123 -0.00056 -3.11864 D29 -3.12164 -0.00006 0.00091 -0.00418 -0.00327 -3.12491 D30 0.03072 -0.00007 -0.00151 -0.00191 -0.00343 0.02730 D31 0.00816 0.00004 -0.00193 0.00457 0.00264 0.01080 D32 -3.10731 -0.00010 -0.00950 0.00350 -0.00606 -3.11337 D33 3.13901 0.00006 0.00046 0.00230 0.00278 -3.14140 D34 0.02354 -0.00009 -0.00711 0.00123 -0.00592 0.01762 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.020992 0.001800 NO RMS Displacement 0.005114 0.001200 NO Predicted change in Energy=-1.346392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028053 -0.120782 0.010641 2 6 0 0.036510 -0.088187 1.491933 3 6 0 1.198323 0.066242 2.187590 4 6 0 2.418128 0.224741 1.477640 5 6 0 2.498957 0.197360 0.076749 6 6 0 1.345903 0.023104 -0.661863 7 17 0 1.389131 -0.058456 -2.353273 8 1 0 3.457308 0.301886 -0.420376 9 1 0 3.335161 0.378825 2.041321 10 1 0 1.199794 0.090564 3.272038 11 1 0 -0.927046 -0.169906 1.986691 12 1 0 -0.490310 -1.016537 -0.356231 13 7 0 -1.049639 1.034127 -0.455609 14 8 0 -0.627988 1.920182 -1.155367 15 8 0 -2.157757 0.841612 -0.016263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481674 0.000000 3 C 2.478632 1.362936 0.000000 4 C 2.825586 2.402131 1.420238 0.000000 5 C 2.492179 2.854457 2.482840 1.403488 0.000000 6 C 1.486504 2.523040 2.853599 2.401624 1.380379 7 Cl 2.728463 4.076281 4.546580 3.976799 2.683684 8 H 3.481984 3.938392 3.458327 2.165250 1.084663 9 H 3.912829 3.376540 2.164528 1.087394 2.142827 10 H 3.471938 2.134000 1.084722 2.173064 3.450957 11 H 2.195313 1.086234 2.147864 3.406622 3.939576 12 H 1.098031 2.134264 3.239586 3.655526 3.255263 13 N 1.647004 2.496443 3.602310 4.051909 3.684578 14 O 2.440390 3.388702 4.236492 4.368761 3.776773 15 O 2.388449 2.820282 4.089185 4.852937 4.701988 6 7 8 9 10 6 C 0.000000 7 Cl 1.693926 0.000000 8 H 2.143378 2.853646 0.000000 9 H 3.375039 4.826044 2.465925 0.000000 10 H 3.937192 5.630469 4.333007 2.481442 0.000000 11 H 3.495481 4.920608 5.023855 4.297732 2.498682 12 H 2.132122 2.904891 4.162456 4.725412 4.152886 13 N 2.608319 3.277569 4.566178 5.088275 4.454842 14 O 2.781851 3.068999 4.455192 5.319882 5.127398 15 O 3.655459 4.341906 5.655401 5.883873 4.759217 11 12 13 14 15 11 H 0.000000 12 H 2.529191 0.000000 13 N 2.725721 2.127897 0.000000 14 O 3.785556 3.046620 1.205215 0.000000 15 O 2.559227 2.519657 1.207482 2.191132 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151866 0.451077 0.597142 2 6 0 0.740308 1.629532 0.494056 3 6 0 2.010920 1.512720 0.014999 4 6 0 2.477231 0.242653 -0.416930 5 6 0 1.700491 -0.924116 -0.345499 6 6 0 0.415254 -0.849054 0.152475 7 17 0 -0.552833 -2.231295 0.299462 8 1 0 2.108061 -1.876024 -0.668381 9 1 0 3.481483 0.165886 -0.826823 10 1 0 2.660367 2.378317 -0.059704 11 1 0 0.322055 2.585347 0.796360 12 1 0 -0.561333 0.360192 1.611908 13 7 0 -1.523176 0.855890 -0.220329 14 8 0 -1.828500 0.153589 -1.150970 15 8 0 -2.059534 1.840187 0.228549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3406340 1.2772692 0.7319889 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.9524419342 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.54D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.000025 0.000185 0.004450 Ang= 0.51 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.613091044 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001121138 -0.000725646 0.000862264 2 6 -0.000193356 0.000012616 -0.000412164 3 6 0.000040999 0.000048059 0.000049651 4 6 0.000118021 -0.000103756 0.000022493 5 6 -0.000016404 0.000040508 0.000058445 6 6 -0.000432538 0.000005189 -0.000291401 7 17 0.000271255 -0.000119193 0.000167306 8 1 0.000085421 0.000021362 -0.000086306 9 1 0.000047227 0.000034540 0.000038905 10 1 -0.000021675 -0.000000269 0.000004290 11 1 0.000016716 -0.000017819 0.000001946 12 1 -0.000263264 0.000079701 -0.000197757 13 7 -0.001096110 0.001210139 -0.000327561 14 8 -0.000152513 -0.000333435 0.000178375 15 8 0.000475083 -0.000151995 -0.000068485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210139 RMS 0.000379712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076134 RMS 0.000191424 Search for a local minimum. Step number 18 out of a maximum of 83 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 15 16 17 18 DE= -1.54D-05 DEPred=-1.35D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 1.6971D+00 1.0503D-01 Trust test= 1.14D+00 RLast= 3.50D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00239 0.00541 0.01526 0.01588 0.01669 Eigenvalues --- 0.01732 0.01837 0.02220 0.02694 0.03619 Eigenvalues --- 0.06116 0.07266 0.07715 0.14654 0.15893 Eigenvalues --- 0.15992 0.16112 0.17414 0.18890 0.20966 Eigenvalues --- 0.21491 0.22032 0.25694 0.26299 0.28107 Eigenvalues --- 0.29630 0.32491 0.33883 0.35219 0.35397 Eigenvalues --- 0.35719 0.42617 0.43145 0.43501 0.50765 Eigenvalues --- 0.59124 0.60729 0.99263 1.03234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-1.46075799D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66281 -0.52045 -0.21543 0.07850 -0.00543 Iteration 1 RMS(Cart)= 0.00361885 RMS(Int)= 0.00001459 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79996 -0.00032 0.00027 -0.00127 -0.00101 2.79895 R2 2.80909 0.00005 -0.00105 -0.00035 -0.00141 2.80768 R3 2.07498 0.00013 -0.00054 0.00042 -0.00012 2.07485 R4 3.11239 0.00108 0.00545 0.00270 0.00815 3.12054 R5 2.57558 0.00013 -0.00020 0.00043 0.00023 2.57580 R6 2.05269 -0.00001 -0.00029 0.00014 -0.00015 2.05254 R7 2.68386 0.00004 -0.00031 0.00039 0.00009 2.68395 R8 2.04983 0.00000 0.00005 -0.00001 0.00004 2.04987 R9 2.65221 0.00002 -0.00080 0.00092 0.00012 2.65233 R10 2.05488 0.00006 -0.00154 0.00097 -0.00056 2.05431 R11 2.60854 0.00014 -0.00053 0.00072 0.00019 2.60873 R12 2.04972 0.00012 -0.00071 0.00085 0.00014 2.04985 R13 3.20106 -0.00015 -0.00219 0.00113 -0.00106 3.19999 R14 2.27753 -0.00040 -0.00002 -0.00039 -0.00041 2.27712 R15 2.28181 -0.00044 0.00000 -0.00063 -0.00063 2.28118 A1 2.03208 0.00001 0.00047 0.00061 0.00109 2.03317 A2 1.93336 0.00007 0.00282 0.00072 0.00355 1.93691 A3 1.84557 -0.00023 -0.00069 -0.00083 -0.00151 1.84406 A4 1.92445 -0.00001 0.00029 0.00133 0.00162 1.92607 A5 1.96508 0.00032 -0.00267 0.00048 -0.00216 1.96292 A6 1.74016 -0.00018 -0.00045 -0.00290 -0.00337 1.73679 A7 2.11488 0.00008 -0.00074 0.00012 -0.00064 2.11424 A8 2.03604 -0.00003 0.00176 -0.00059 0.00117 2.03722 A9 2.13200 -0.00005 -0.00104 0.00048 -0.00055 2.13145 A10 2.08246 0.00002 0.00041 -0.00013 0.00027 2.08273 A11 2.11061 -0.00003 -0.00064 0.00015 -0.00049 2.11013 A12 2.08988 0.00001 0.00025 -0.00002 0.00024 2.09012 A13 2.14867 -0.00012 -0.00020 -0.00018 -0.00038 2.14829 A14 2.07259 0.00005 0.00063 -0.00028 0.00035 2.07294 A15 2.06192 0.00007 -0.00042 0.00045 0.00002 2.06194 A16 2.08110 0.00005 0.00033 -0.00023 0.00009 2.08120 A17 2.10189 0.00001 -0.00140 0.00078 -0.00060 2.10129 A18 2.10014 -0.00006 0.00106 -0.00056 0.00050 2.10065 A19 2.10678 -0.00004 -0.00019 -0.00021 -0.00041 2.10638 A20 2.05975 0.00043 -0.00073 0.00078 0.00008 2.05983 A21 2.11653 -0.00039 0.00091 -0.00058 0.00035 2.11688 A22 2.03864 0.00018 -0.00101 0.00012 -0.00089 2.03776 A23 1.96675 -0.00038 0.00122 -0.00199 -0.00077 1.96598 A24 2.27777 0.00019 -0.00021 0.00187 0.00167 2.27944 D1 0.00009 0.00003 0.00537 -0.00146 0.00392 0.00401 D2 3.11764 0.00004 0.00418 -0.00112 0.00306 3.12071 D3 2.21713 0.00009 0.00878 0.00159 0.01037 2.22751 D4 -0.94850 0.00010 0.00759 0.00193 0.00952 -0.93899 D5 -2.19660 -0.00021 0.00907 -0.00184 0.00724 -2.18936 D6 0.92095 -0.00019 0.00788 -0.00150 0.00638 0.92733 D7 -0.01679 -0.00000 -0.00223 -0.00048 -0.00271 -0.01950 D8 3.10794 -0.00007 -0.00014 -0.00098 -0.00111 3.10683 D9 -2.23823 -0.00010 -0.00688 -0.00321 -0.01009 -2.24832 D10 0.88650 -0.00017 -0.00479 -0.00371 -0.00848 0.87802 D11 2.11850 -0.00004 -0.00501 -0.00073 -0.00575 2.11275 D12 -1.03996 -0.00011 -0.00293 -0.00123 -0.00414 -1.04410 D13 2.10843 0.00008 0.00308 0.00138 0.00443 2.11286 D14 -1.02673 0.00002 0.00199 0.00058 0.00255 -1.02417 D15 -0.12878 0.00003 0.00472 0.00089 0.00564 -0.12314 D16 3.01925 -0.00003 0.00364 0.00010 0.00376 3.02301 D17 -2.16825 0.00002 0.00573 0.00076 0.00649 -2.16176 D18 0.97978 -0.00005 0.00465 -0.00003 0.00462 0.98439 D19 0.02170 -0.00004 -0.00542 0.00161 -0.00381 0.01789 D20 3.14050 -0.00001 -0.00413 0.00153 -0.00259 3.13791 D21 -3.09452 -0.00006 -0.00420 0.00127 -0.00293 -3.09745 D22 0.02428 -0.00002 -0.00290 0.00119 -0.00171 0.02257 D23 -0.02907 0.00003 0.00232 0.00018 0.00250 -0.02657 D24 3.10815 0.00001 0.00410 -0.00246 0.00165 3.10979 D25 3.13504 -0.00000 0.00106 0.00025 0.00131 3.13635 D26 -0.01093 -0.00002 0.00284 -0.00239 0.00045 -0.01048 D27 0.01233 0.00000 0.00078 -0.00211 -0.00132 0.01101 D28 -3.11864 -0.00000 0.00079 -0.00138 -0.00058 -3.11922 D29 -3.12491 0.00002 -0.00099 0.00052 -0.00047 -3.12538 D30 0.02730 0.00002 -0.00098 0.00125 0.00027 0.02757 D31 0.01080 -0.00001 -0.00067 0.00217 0.00149 0.01229 D32 -3.11337 0.00005 -0.00287 0.00267 -0.00016 -3.11354 D33 -3.14140 -0.00001 -0.00070 0.00145 0.00074 -3.14065 D34 0.01762 0.00005 -0.00289 0.00195 -0.00091 0.01670 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.014930 0.001800 NO RMS Displacement 0.003619 0.001200 NO Predicted change in Energy=-7.285770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028973 -0.124364 0.010918 2 6 0 0.036539 -0.092462 1.491695 3 6 0 1.197848 0.066868 2.187323 4 6 0 2.417703 0.226438 1.477600 5 6 0 2.498452 0.198160 0.076657 6 6 0 1.345753 0.020363 -0.661853 7 17 0 1.388531 -0.062204 -2.352662 8 1 0 3.456925 0.304121 -0.420088 9 1 0 3.334201 0.382827 2.040938 10 1 0 1.198537 0.093085 3.271749 11 1 0 -0.926330 -0.177807 1.987009 12 1 0 -0.493686 -1.015714 -0.360363 13 7 0 -1.048461 1.037316 -0.454366 14 8 0 -0.624765 1.920116 -1.156625 15 8 0 -2.155695 0.848036 -0.012311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481139 0.000000 3 C 2.477816 1.363057 0.000000 4 C 2.824933 2.402465 1.420287 0.000000 5 C 2.491319 2.854437 2.482684 1.403553 0.000000 6 C 1.485758 2.522804 2.853391 2.401833 1.380479 7 Cl 2.727411 4.075276 4.545820 3.976608 2.683524 8 H 3.481410 3.938430 3.458079 2.165003 1.084736 9 H 3.911874 3.376706 2.164547 1.087096 2.142657 10 H 3.471049 2.133838 1.084744 2.173274 3.451005 11 H 2.195540 1.086156 2.147585 3.406679 3.939534 12 H 1.097965 2.136270 3.244067 3.660223 3.258430 13 N 1.651319 2.498154 3.600860 4.050223 3.683308 14 O 2.443446 3.391370 4.235379 4.366268 3.773672 15 O 2.391417 2.820010 4.085935 4.849967 4.700142 6 7 8 9 10 6 C 0.000000 7 Cl 1.693364 0.000000 8 H 2.143832 2.854346 0.000000 9 H 3.374964 4.825702 2.465340 0.000000 10 H 3.937028 5.629761 4.332956 2.481916 0.000000 11 H 3.495440 4.919825 5.023872 4.297597 2.497799 12 H 2.132578 2.901926 4.165676 4.730210 4.157559 13 N 2.609503 3.278933 4.564784 5.085531 4.452472 14 O 2.781511 3.068136 4.451306 5.316116 5.125717 15 O 3.656103 4.343652 5.653638 5.879729 4.754564 11 12 13 14 15 11 H 0.000000 12 H 2.529708 0.000000 13 N 2.729789 2.128743 0.000000 14 O 3.791392 3.044719 1.204999 0.000000 15 O 2.561440 2.521305 1.207148 2.191473 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149739 0.449748 0.600729 2 6 0 0.743495 1.626895 0.499582 3 6 0 2.012110 1.509460 0.015072 4 6 0 2.476008 0.239460 -0.419799 5 6 0 1.697495 -0.926217 -0.348544 6 6 0 0.413812 -0.850224 0.153559 7 17 0 -0.556225 -2.230425 0.300372 8 1 0 2.103302 -1.877980 -0.674304 9 1 0 3.478757 0.161879 -0.832417 10 1 0 2.661898 2.374752 -0.060509 11 1 0 0.328692 2.582609 0.806637 12 1 0 -0.565757 0.357814 1.612660 13 7 0 -1.521618 0.859305 -0.222110 14 8 0 -1.827815 0.155107 -1.150750 15 8 0 -2.054540 1.845929 0.224849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3396403 1.2779546 0.7323529 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.9412588255 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.54D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000056 0.000855 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.613102041 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623712 -0.000663475 0.000627539 2 6 0.000015513 0.000016301 -0.000410011 3 6 0.000037100 -0.000028402 0.000105641 4 6 -0.000189497 0.000009975 -0.000156239 5 6 0.000115619 -0.000010818 0.000111730 6 6 -0.000230409 0.000045340 0.000129360 7 17 0.000303897 -0.000145236 -0.000177218 8 1 0.000013207 0.000006586 -0.000118033 9 1 0.000202282 0.000048822 0.000155769 10 1 0.000032918 -0.000053024 -0.000007832 11 1 -0.000044722 0.000048707 -0.000038266 12 1 -0.000200427 0.000086015 -0.000062489 13 7 -0.000833542 0.001064314 -0.000392197 14 8 -0.000339056 -0.000364935 0.000329528 15 8 0.000493405 -0.000060169 -0.000097282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064314 RMS 0.000314315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938096 RMS 0.000201321 Search for a local minimum. Step number 19 out of a maximum of 83 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 15 16 17 18 19 DE= -1.10D-05 DEPred=-7.29D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 1.6971D+00 8.7351D-02 Trust test= 1.51D+00 RLast= 2.91D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00227 0.00421 0.01519 0.01579 0.01681 Eigenvalues --- 0.01764 0.01961 0.02253 0.02697 0.03459 Eigenvalues --- 0.05000 0.07308 0.07810 0.12138 0.15879 Eigenvalues --- 0.15993 0.16116 0.16546 0.18867 0.20403 Eigenvalues --- 0.21811 0.22185 0.25583 0.26138 0.27917 Eigenvalues --- 0.29574 0.32438 0.33657 0.35268 0.35399 Eigenvalues --- 0.35695 0.43133 0.43457 0.44240 0.50682 Eigenvalues --- 0.59165 0.63454 0.99530 1.04783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-2.27097805D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41563 -1.04768 -0.40776 -0.02719 0.08660 RFO-DIIS coefs: -0.01959 Iteration 1 RMS(Cart)= 0.00576997 RMS(Int)= 0.00002798 Iteration 2 RMS(Cart)= 0.00002651 RMS(Int)= 0.00001379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79895 -0.00032 -0.00168 -0.00082 -0.00251 2.79644 R2 2.80768 0.00023 -0.00278 0.00005 -0.00274 2.80493 R3 2.07485 0.00005 0.00006 -0.00026 -0.00020 2.07466 R4 3.12054 0.00094 0.01328 0.00343 0.01670 3.13725 R5 2.57580 0.00011 0.00030 0.00021 0.00051 2.57631 R6 2.05254 0.00002 -0.00034 0.00014 -0.00020 2.05234 R7 2.68395 -0.00002 0.00013 -0.00019 -0.00006 2.68389 R8 2.04987 -0.00001 0.00008 -0.00005 0.00003 2.04989 R9 2.65233 -0.00003 -0.00033 0.00000 -0.00032 2.65201 R10 2.05431 0.00026 -0.00152 0.00125 -0.00027 2.05404 R11 2.60873 0.00011 -0.00026 0.00043 0.00017 2.60890 R12 2.04985 0.00007 0.00002 -0.00002 -0.00001 2.04985 R13 3.19999 0.00019 -0.00173 0.00117 -0.00057 3.19943 R14 2.27712 -0.00058 -0.00068 -0.00066 -0.00134 2.27578 R15 2.28118 -0.00048 -0.00085 -0.00056 -0.00141 2.27977 A1 2.03317 -0.00011 0.00172 -0.00031 0.00142 2.03459 A2 1.93691 0.00006 0.00531 0.00021 0.00551 1.94242 A3 1.84406 -0.00025 -0.00132 -0.00080 -0.00209 1.84197 A4 1.92607 0.00003 0.00137 0.00165 0.00299 1.92906 A5 1.96292 0.00043 -0.00257 0.00034 -0.00220 1.96072 A6 1.73679 -0.00017 -0.00582 -0.00134 -0.00717 1.72962 A7 2.11424 0.00015 -0.00118 0.00051 -0.00069 2.11355 A8 2.03722 -0.00013 0.00211 -0.00066 0.00145 2.03867 A9 2.13145 -0.00002 -0.00097 0.00016 -0.00080 2.13065 A10 2.08273 -0.00001 0.00049 -0.00025 0.00024 2.08297 A11 2.11013 0.00003 -0.00098 0.00046 -0.00051 2.10962 A12 2.09012 -0.00002 0.00051 -0.00023 0.00029 2.09041 A13 2.14829 -0.00006 -0.00080 0.00003 -0.00077 2.14752 A14 2.07294 0.00000 0.00084 -0.00030 0.00054 2.07348 A15 2.06194 0.00006 -0.00004 0.00028 0.00024 2.06218 A16 2.08120 0.00003 0.00035 -0.00021 0.00013 2.08133 A17 2.10129 0.00009 -0.00119 0.00077 -0.00042 2.10087 A18 2.10065 -0.00011 0.00082 -0.00055 0.00027 2.10092 A19 2.10638 -0.00000 -0.00055 0.00018 -0.00038 2.10599 A20 2.05983 0.00045 0.00062 0.00020 0.00084 2.06067 A21 2.11688 -0.00045 -0.00008 -0.00039 -0.00044 2.11644 A22 2.03776 0.00035 -0.00168 0.00075 -0.00094 2.03682 A23 1.96598 -0.00036 -0.00080 -0.00090 -0.00170 1.96428 A24 2.27944 0.00001 0.00251 0.00015 0.00265 2.28209 D1 0.00401 0.00004 0.00731 -0.00192 0.00539 0.00940 D2 3.12071 0.00005 0.00523 -0.00147 0.00376 3.12446 D3 2.22751 0.00005 0.01564 0.00035 0.01600 2.24350 D4 -0.93899 0.00006 0.01356 0.00080 0.01436 -0.92463 D5 -2.18936 -0.00025 0.01049 -0.00149 0.00900 -2.18037 D6 0.92733 -0.00023 0.00841 -0.00104 0.00736 0.93469 D7 -0.01950 -0.00003 -0.00573 0.00057 -0.00516 -0.02467 D8 3.10683 -0.00010 -0.00294 -0.00017 -0.00309 3.10374 D9 -2.24832 -0.00004 -0.01595 -0.00098 -0.01694 -2.26525 D10 0.87802 -0.00011 -0.01317 -0.00172 -0.01487 0.86315 D11 2.11275 -0.00009 -0.00826 -0.00050 -0.00877 2.10398 D12 -1.04410 -0.00016 -0.00547 -0.00123 -0.00669 -1.05080 D13 2.11286 0.00002 0.01085 -0.00028 0.01054 2.12340 D14 -1.02417 0.00002 0.00693 0.00040 0.00730 -1.01687 D15 -0.12314 0.00005 0.01125 0.00049 0.01177 -0.11137 D16 3.02301 0.00005 0.00733 0.00116 0.00853 3.03154 D17 -2.16176 -0.00006 0.01392 -0.00082 0.01310 -2.14866 D18 0.98439 -0.00006 0.01000 -0.00014 0.00985 0.99425 D19 0.01789 -0.00001 -0.00634 0.00309 -0.00325 0.01464 D20 3.13791 0.00002 -0.00498 0.00258 -0.00239 3.13551 D21 -3.09745 -0.00003 -0.00419 0.00263 -0.00156 -3.09900 D22 0.02257 0.00000 -0.00282 0.00212 -0.00070 0.02187 D23 -0.02657 -0.00003 0.00373 -0.00304 0.00069 -0.02587 D24 3.10979 0.00001 0.00366 -0.00095 0.00272 3.11251 D25 3.13635 -0.00006 0.00240 -0.00254 -0.00014 3.13621 D26 -0.01048 -0.00002 0.00233 -0.00045 0.00188 -0.00860 D27 0.01101 0.00004 -0.00219 0.00170 -0.00049 0.01052 D28 -3.11922 0.00004 -0.00050 0.00144 0.00094 -3.11828 D29 -3.12538 0.00001 -0.00213 -0.00038 -0.00251 -3.12788 D30 0.02757 0.00000 -0.00044 -0.00064 -0.00108 0.02650 D31 0.01229 -0.00001 0.00333 -0.00048 0.00284 0.01513 D32 -3.11354 0.00005 0.00039 0.00028 0.00069 -3.11285 D33 -3.14065 -0.00001 0.00163 -0.00021 0.00140 -3.13925 D34 0.01670 0.00006 -0.00131 0.00055 -0.00075 0.01595 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.021134 0.001800 NO RMS Displacement 0.005770 0.001200 NO Predicted change in Energy=-1.132442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030974 -0.129408 0.011441 2 6 0 0.037133 -0.098831 1.490924 3 6 0 1.197644 0.066633 2.186982 4 6 0 2.417352 0.229823 1.477892 5 6 0 2.498088 0.199834 0.077154 6 6 0 1.346103 0.016100 -0.661189 7 17 0 1.390150 -0.069616 -2.351508 8 1 0 3.456434 0.307809 -0.419394 9 1 0 3.333348 0.388487 2.041134 10 1 0 1.197203 0.094109 3.271391 11 1 0 -0.924992 -0.188478 1.986690 12 1 0 -0.499192 -1.013223 -0.366836 13 7 0 -1.048580 1.043152 -0.453093 14 8 0 -0.624149 1.919166 -1.162159 15 8 0 -2.152988 0.859220 -0.003807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479812 0.000000 3 C 2.476394 1.363327 0.000000 4 C 2.823884 2.402837 1.420256 0.000000 5 C 2.489853 2.853812 2.481989 1.403383 0.000000 6 C 1.484307 2.521547 2.852485 2.401858 1.380571 7 Cl 2.726621 4.073793 4.544613 3.976067 2.683007 8 H 3.480022 3.937802 3.457382 2.164594 1.084733 9 H 3.910696 3.377165 2.164739 1.086952 2.142538 10 H 3.469485 2.133788 1.084757 2.173435 3.450599 11 H 2.195216 1.086051 2.147273 3.406628 3.938857 12 H 1.097861 2.138932 3.250743 3.668026 3.263789 13 N 1.660159 2.502419 3.601265 4.050048 3.683911 14 O 2.450138 3.398302 4.238815 4.367434 3.773641 15 O 2.397354 2.819346 4.080990 4.845573 4.698282 6 7 8 9 10 6 C 0.000000 7 Cl 1.693064 0.000000 8 H 2.144075 2.853952 0.000000 9 H 3.374962 4.825058 2.464925 0.000000 10 H 3.936171 5.628590 4.332630 2.482601 0.000000 11 H 3.494423 4.918737 5.023190 4.297594 2.496803 12 H 2.133369 2.898091 4.170715 4.738299 4.164209 13 N 2.613933 3.284758 4.564759 5.084393 4.451518 14 O 2.784695 3.070375 4.449644 5.316564 5.128794 15 O 3.658776 4.350662 5.651759 5.873948 4.747220 11 12 13 14 15 11 H 0.000000 12 H 2.529940 0.000000 13 N 2.735823 2.130246 0.000000 14 O 3.801042 3.040898 1.204291 0.000000 15 O 2.562757 2.524455 1.206402 2.191486 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149814 0.446116 0.605686 2 6 0 0.734739 1.628424 0.507925 3 6 0 2.001678 1.521213 0.015959 4 6 0 2.472041 0.256030 -0.425851 5 6 0 1.701075 -0.914457 -0.354741 6 6 0 0.419582 -0.848267 0.154545 7 17 0 -0.540051 -2.235290 0.301979 8 1 0 2.111710 -1.862562 -0.685077 9 1 0 3.473780 0.185863 -0.841858 10 1 0 2.645048 2.391335 -0.059296 11 1 0 0.316458 2.580348 0.821595 12 1 0 -0.575803 0.349127 1.612873 13 7 0 -1.528778 0.852551 -0.224612 14 8 0 -1.833790 0.141983 -1.147855 15 8 0 -2.061794 1.839717 0.219013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3374405 1.2778238 0.7321711 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.7765605099 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.55D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000125 -0.000423 -0.003029 Ang= -0.35 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.613116163 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189439 -0.000527028 0.000095867 2 6 0.000224102 0.000074448 -0.000223185 3 6 -0.000021638 -0.000012907 0.000172029 4 6 -0.000380015 -0.000142056 -0.000116393 5 6 0.000269521 0.000002536 0.000070799 6 6 0.000059683 0.000161485 0.000403882 7 17 0.000222408 -0.000150728 -0.000484618 8 1 -0.000006154 0.000003817 -0.000158880 9 1 0.000243090 0.000148307 0.000215363 10 1 0.000081357 -0.000090987 -0.000018323 11 1 -0.000107030 0.000077776 -0.000056625 12 1 -0.000076577 0.000078095 0.000126853 13 7 -0.000355462 0.000737312 -0.000373723 14 8 -0.000333796 -0.000308255 0.000370653 15 8 0.000369950 -0.000051815 -0.000023698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737312 RMS 0.000246062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560076 RMS 0.000178982 Search for a local minimum. Step number 20 out of a maximum of 83 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 15 16 17 18 19 20 DE= -1.41D-05 DEPred=-1.13D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.6971D+00 1.4749D-01 Trust test= 1.25D+00 RLast= 4.92D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00228 0.00386 0.01541 0.01574 0.01693 Eigenvalues --- 0.01753 0.01954 0.02261 0.02739 0.03267 Eigenvalues --- 0.04833 0.07356 0.07841 0.11236 0.15876 Eigenvalues --- 0.15997 0.16122 0.16387 0.18656 0.20172 Eigenvalues --- 0.21766 0.22277 0.25528 0.26215 0.28005 Eigenvalues --- 0.29692 0.32500 0.33627 0.35306 0.35397 Eigenvalues --- 0.35643 0.43143 0.43572 0.43976 0.50557 Eigenvalues --- 0.56074 0.62229 0.99591 1.02328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-9.37354416D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59316 -0.13834 -1.00375 0.44832 0.15048 RFO-DIIS coefs: -0.06331 0.01343 Iteration 1 RMS(Cart)= 0.00368496 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79644 -0.00013 -0.00210 0.00035 -0.00174 2.79470 R2 2.80493 0.00044 -0.00129 0.00024 -0.00105 2.80388 R3 2.07466 -0.00007 0.00028 -0.00059 -0.00031 2.07435 R4 3.13725 0.00048 0.00920 0.00171 0.01091 3.14815 R5 2.57631 0.00007 0.00055 -0.00017 0.00038 2.57670 R6 2.05234 0.00006 0.00002 0.00005 0.00008 2.05242 R7 2.68389 -0.00004 0.00023 -0.00040 -0.00018 2.68371 R8 2.04989 -0.00002 -0.00000 -0.00005 -0.00006 2.04984 R9 2.65201 0.00011 0.00042 -0.00052 -0.00010 2.65191 R10 2.05404 0.00034 0.00083 -0.00009 0.00074 2.05478 R11 2.60890 0.00016 0.00071 -0.00043 0.00027 2.60917 R12 2.04985 0.00007 0.00060 -0.00053 0.00007 2.04992 R13 3.19943 0.00050 0.00080 0.00065 0.00144 3.20087 R14 2.27578 -0.00056 -0.00095 -0.00043 -0.00138 2.27440 R15 2.27977 -0.00034 -0.00107 0.00004 -0.00103 2.27874 A1 2.03459 -0.00017 0.00094 -0.00089 0.00005 2.03464 A2 1.94242 0.00001 0.00246 -0.00056 0.00188 1.94429 A3 1.84197 -0.00023 -0.00120 -0.00013 -0.00134 1.84063 A4 1.92906 0.00009 0.00205 0.00072 0.00276 1.93182 A5 1.96072 0.00039 0.00002 0.00012 0.00013 1.96085 A6 1.72962 -0.00008 -0.00536 0.00100 -0.00434 1.72528 A7 2.11355 0.00020 -0.00009 0.00046 0.00039 2.11393 A8 2.03867 -0.00020 0.00005 -0.00028 -0.00024 2.03844 A9 2.13065 -0.00000 0.00003 -0.00020 -0.00018 2.13047 A10 2.08297 -0.00004 -0.00004 -0.00022 -0.00025 2.08272 A11 2.10962 0.00009 -0.00007 0.00041 0.00034 2.10996 A12 2.09041 -0.00005 0.00010 -0.00020 -0.00010 2.09031 A13 2.14752 0.00004 -0.00050 0.00023 -0.00026 2.14726 A14 2.07348 -0.00007 0.00002 -0.00014 -0.00012 2.07336 A15 2.06218 0.00003 0.00047 -0.00010 0.00037 2.06255 A16 2.08133 -0.00003 -0.00005 -0.00014 -0.00018 2.08114 A17 2.10087 0.00016 0.00051 0.00041 0.00091 2.10178 A18 2.10092 -0.00013 -0.00047 -0.00027 -0.00074 2.10018 A19 2.10599 0.00000 -0.00035 0.00053 0.00019 2.10618 A20 2.06067 0.00030 0.00124 -0.00029 0.00093 2.06160 A21 2.11644 -0.00031 -0.00087 -0.00024 -0.00112 2.11532 A22 2.03682 0.00037 -0.00011 0.00015 0.00003 2.03685 A23 1.96428 -0.00036 -0.00221 0.00035 -0.00186 1.96241 A24 2.28209 -0.00001 0.00233 -0.00050 0.00183 2.28392 D1 0.00940 0.00001 0.00031 0.00007 0.00037 0.00978 D2 3.12446 0.00003 0.00004 -0.00074 -0.00070 3.12376 D3 2.24350 -0.00000 0.00635 -0.00022 0.00613 2.24964 D4 -0.92463 0.00001 0.00608 -0.00103 0.00506 -0.91957 D5 -2.18037 -0.00020 0.00062 0.00064 0.00125 -2.17911 D6 0.93469 -0.00018 0.00035 -0.00017 0.00018 0.93487 D7 -0.02467 -0.00002 -0.00190 -0.00072 -0.00262 -0.02728 D8 3.10374 -0.00008 -0.00219 -0.00047 -0.00267 3.10107 D9 -2.26525 0.00004 -0.00809 0.00017 -0.00792 -2.27318 D10 0.86315 -0.00003 -0.00838 0.00043 -0.00797 0.85518 D11 2.10398 -0.00013 -0.00280 -0.00151 -0.00431 2.09968 D12 -1.05080 -0.00020 -0.00309 -0.00126 -0.00436 -1.05515 D13 2.12340 -0.00005 0.00844 -0.00057 0.00787 2.13128 D14 -1.01687 0.00002 0.00633 0.00029 0.00662 -1.01026 D15 -0.11137 0.00007 0.00815 0.00058 0.00871 -0.10266 D16 3.03154 0.00014 0.00603 0.00144 0.00746 3.03900 D17 -2.14866 -0.00014 0.00867 -0.00083 0.00784 -2.14082 D18 0.99425 -0.00007 0.00655 0.00003 0.00659 1.00083 D19 0.01464 0.00001 0.00069 0.00094 0.00163 0.01626 D20 3.13551 0.00003 0.00073 0.00025 0.00098 3.13649 D21 -3.09900 -0.00000 0.00097 0.00179 0.00276 -3.09625 D22 0.02187 0.00002 0.00101 0.00111 0.00211 0.02398 D23 -0.02587 -0.00003 -0.00016 -0.00141 -0.00157 -0.02745 D24 3.11251 -0.00004 -0.00083 -0.00211 -0.00294 3.10957 D25 3.13621 -0.00006 -0.00020 -0.00074 -0.00094 3.13527 D26 -0.00860 -0.00007 -0.00087 -0.00144 -0.00231 -0.01091 D27 0.01052 0.00003 -0.00142 0.00076 -0.00067 0.00985 D28 -3.11828 0.00002 -0.00028 0.00054 0.00026 -3.11802 D29 -3.12788 0.00004 -0.00076 0.00145 0.00070 -3.12719 D30 0.02650 0.00003 0.00039 0.00124 0.00163 0.02812 D31 0.01513 -0.00000 0.00242 0.00033 0.00275 0.01789 D32 -3.11285 0.00006 0.00273 0.00007 0.00279 -3.11006 D33 -3.13925 0.00001 0.00128 0.00055 0.00184 -3.13741 D34 0.01595 0.00007 0.00159 0.00029 0.00187 0.01783 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.013782 0.001800 NO RMS Displacement 0.003685 0.001200 NO Predicted change in Energy=-4.073707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032195 -0.131468 0.011311 2 6 0 0.037808 -0.101146 1.489881 3 6 0 1.197905 0.064688 2.186935 4 6 0 2.417532 0.230503 1.478506 5 6 0 2.498629 0.200921 0.077836 6 6 0 1.347038 0.014145 -0.660628 7 17 0 1.393759 -0.075071 -2.351460 8 1 0 3.456479 0.310605 -0.419373 9 1 0 3.332999 0.392257 2.042487 10 1 0 1.197134 0.091074 3.271342 11 1 0 -0.924716 -0.190258 1.985059 12 1 0 -0.502368 -1.011457 -0.369223 13 7 0 -1.050343 1.046634 -0.452929 14 8 0 -0.627863 1.918009 -1.167610 15 8 0 -2.151662 0.865342 0.003486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478892 0.000000 3 C 2.476025 1.363529 0.000000 4 C 2.823742 2.402750 1.420161 0.000000 5 C 2.489620 2.853201 2.481682 1.403328 0.000000 6 C 1.483752 2.520331 2.851914 2.401805 1.380716 7 Cl 2.727585 4.073718 4.544768 3.976195 2.682981 8 H 3.479460 3.937271 3.457524 2.165127 1.084769 9 H 3.910917 3.377440 2.164900 1.087344 2.143043 10 H 3.469065 2.134148 1.084728 2.173263 3.450281 11 H 2.194269 1.086091 2.147387 3.406502 3.938250 12 H 1.097700 2.139328 3.253146 3.671837 3.267370 13 N 1.665932 2.505191 3.603848 4.052489 3.686753 14 O 2.454768 3.403287 4.245138 4.373103 3.778158 15 O 2.400609 2.817313 4.077757 4.843165 4.698106 6 7 8 9 10 6 C 0.000000 7 Cl 1.693828 0.000000 8 H 2.143789 2.852457 0.000000 9 H 3.375476 4.825537 2.466307 0.000000 10 H 3.935578 5.628691 4.332922 2.482481 0.000000 11 H 3.493180 4.918738 5.022651 4.297761 2.497182 12 H 2.134732 2.898514 4.174067 4.743079 4.166244 13 N 2.618513 3.291850 4.566651 5.086157 4.453587 14 O 2.789617 3.075845 4.452578 5.321754 5.135426 15 O 3.661488 4.358917 5.651353 5.870506 4.742659 11 12 13 14 15 11 H 0.000000 12 H 2.528910 0.000000 13 N 2.736689 2.131437 0.000000 14 O 3.804239 3.038905 1.203559 0.000000 15 O 2.558578 2.526155 1.205855 2.191241 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153675 0.442747 0.607551 2 6 0 0.716602 1.634570 0.511142 3 6 0 1.984389 1.543344 0.017579 4 6 0 2.468180 0.285039 -0.429042 5 6 0 1.710648 -0.894211 -0.359431 6 6 0 0.429915 -0.843794 0.153949 7 17 0 -0.511414 -2.244064 0.302929 8 1 0 2.130383 -1.837221 -0.693011 9 1 0 3.469554 0.227961 -0.848933 10 1 0 2.617913 2.420778 -0.055853 11 1 0 0.287204 2.581119 0.826194 12 1 0 -0.583251 0.340727 1.612539 13 7 0 -1.541303 0.837557 -0.225482 14 8 0 -1.842922 0.121010 -1.144252 15 8 0 -2.078952 1.822322 0.216397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3352526 1.2768099 0.7312690 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.5238022457 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.000162 -0.000494 -0.005681 Ang= -0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.613123720 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299957 -0.000260945 -0.000184533 2 6 0.000148124 0.000069179 0.000047560 3 6 -0.000041846 -0.000011913 0.000068937 4 6 -0.000132038 0.000008823 0.000078565 5 6 0.000141743 -0.000018630 -0.000033339 6 6 0.000114022 0.000104151 0.000145883 7 17 0.000047666 -0.000065492 -0.000208881 8 1 0.000008351 -0.000001819 -0.000063641 9 1 0.000038008 0.000036341 0.000051833 10 1 0.000039028 -0.000048767 -0.000008211 11 1 -0.000047248 0.000024488 -0.000015460 12 1 0.000010677 0.000035045 0.000086359 13 7 0.000029756 0.000291167 -0.000128321 14 8 -0.000122027 -0.000110203 0.000135823 15 8 0.000065741 -0.000051426 0.000027426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299957 RMS 0.000110459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233359 RMS 0.000070555 Search for a local minimum. Step number 21 out of a maximum of 83 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 15 16 17 18 19 20 21 DE= -7.56D-06 DEPred=-4.07D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.6971D+00 8.5720D-02 Trust test= 1.86D+00 RLast= 2.86D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00241 0.00362 0.01542 0.01568 0.01690 Eigenvalues --- 0.01771 0.01865 0.02247 0.02753 0.03066 Eigenvalues --- 0.05589 0.07348 0.07653 0.10579 0.15777 Eigenvalues --- 0.15973 0.16009 0.16131 0.18282 0.20095 Eigenvalues --- 0.21730 0.22011 0.25852 0.26375 0.27921 Eigenvalues --- 0.29922 0.32614 0.33752 0.35267 0.35387 Eigenvalues --- 0.35540 0.42280 0.43260 0.43635 0.48350 Eigenvalues --- 0.51088 0.60683 0.97690 1.00178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.69874472D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44075 -0.32951 -0.45750 0.35272 0.03404 RFO-DIIS coefs: -0.03206 -0.00649 -0.00195 Iteration 1 RMS(Cart)= 0.00153320 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79470 0.00008 -0.00059 0.00050 -0.00009 2.79461 R2 2.80388 0.00023 -0.00025 0.00036 0.00012 2.80400 R3 2.07435 -0.00006 -0.00031 -0.00001 -0.00033 2.07403 R4 3.14815 0.00010 0.00433 -0.00111 0.00322 3.15137 R5 2.57670 -0.00001 0.00012 -0.00007 0.00005 2.57675 R6 2.05242 0.00003 0.00006 0.00004 0.00011 2.05252 R7 2.68371 -0.00002 -0.00016 0.00011 -0.00006 2.68366 R8 2.04984 -0.00001 -0.00004 0.00000 -0.00003 2.04980 R9 2.65191 0.00015 -0.00008 0.00042 0.00034 2.65224 R10 2.05478 0.00006 0.00045 -0.00030 0.00014 2.05492 R11 2.60917 0.00010 0.00012 0.00009 0.00021 2.60938 R12 2.04992 0.00004 -0.00010 0.00027 0.00016 2.05008 R13 3.20087 0.00021 0.00065 0.00007 0.00072 3.20159 R14 2.27440 -0.00020 -0.00059 0.00009 -0.00050 2.27390 R15 2.27874 -0.00004 -0.00044 0.00018 -0.00026 2.27848 A1 2.03464 -0.00008 -0.00016 -0.00011 -0.00029 2.03435 A2 1.94429 0.00000 0.00076 -0.00025 0.00050 1.94479 A3 1.84063 -0.00010 -0.00077 -0.00025 -0.00104 1.83960 A4 1.93182 0.00004 0.00149 -0.00001 0.00148 1.93330 A5 1.96085 0.00014 -0.00026 -0.00000 -0.00028 1.96057 A6 1.72528 0.00001 -0.00131 0.00075 -0.00055 1.72473 A7 2.11393 0.00009 0.00025 0.00010 0.00036 2.11429 A8 2.03844 -0.00008 -0.00020 -0.00012 -0.00033 2.03811 A9 2.13047 -0.00001 -0.00006 0.00003 -0.00004 2.13043 A10 2.08272 -0.00001 -0.00014 -0.00004 -0.00018 2.08254 A11 2.10996 0.00004 0.00027 0.00004 0.00031 2.11026 A12 2.09031 -0.00003 -0.00013 0.00000 -0.00012 2.09019 A13 2.14726 0.00004 0.00000 0.00009 0.00008 2.14734 A14 2.07336 -0.00004 -0.00013 -0.00006 -0.00019 2.07318 A15 2.06255 0.00000 0.00013 -0.00003 0.00011 2.06266 A16 2.08114 -0.00003 -0.00016 -0.00006 -0.00022 2.08093 A17 2.10178 0.00007 0.00046 0.00008 0.00054 2.10232 A18 2.10018 -0.00004 -0.00030 -0.00002 -0.00032 2.09985 A19 2.10618 -0.00001 0.00018 0.00001 0.00020 2.10638 A20 2.06160 0.00006 0.00008 -0.00017 -0.00009 2.06151 A21 2.11532 -0.00005 -0.00026 0.00015 -0.00011 2.11522 A22 2.03685 0.00015 0.00012 -0.00010 0.00001 2.03687 A23 1.96241 -0.00016 -0.00065 -0.00028 -0.00094 1.96148 A24 2.28392 0.00001 0.00054 0.00039 0.00092 2.28484 D1 0.00978 -0.00000 0.00005 0.00010 0.00016 0.00993 D2 3.12376 0.00001 -0.00032 0.00017 -0.00015 3.12361 D3 2.24964 -0.00001 0.00273 -0.00025 0.00249 2.25213 D4 -0.91957 -0.00000 0.00236 -0.00018 0.00219 -0.91738 D5 -2.17911 -0.00005 0.00117 0.00039 0.00156 -2.17755 D6 0.93487 -0.00004 0.00080 0.00046 0.00125 0.93613 D7 -0.02728 0.00000 -0.00084 -0.00033 -0.00117 -0.02845 D8 3.10107 -0.00003 -0.00092 -0.00037 -0.00129 3.09978 D9 -2.27318 0.00003 -0.00315 0.00014 -0.00302 -2.27619 D10 0.85518 0.00000 -0.00323 0.00010 -0.00314 0.85204 D11 2.09968 -0.00008 -0.00229 -0.00077 -0.00305 2.09663 D12 -1.05515 -0.00011 -0.00237 -0.00080 -0.00317 -1.05832 D13 2.13128 -0.00003 0.00044 0.00016 0.00061 2.13189 D14 -1.01026 -0.00001 0.00053 -0.00010 0.00045 -1.00981 D15 -0.10266 0.00005 0.00145 0.00049 0.00193 -0.10073 D16 3.03900 0.00007 0.00154 0.00023 0.00176 3.04076 D17 -2.14082 -0.00006 0.00054 0.00009 0.00063 -2.14019 D18 1.00083 -0.00004 0.00063 -0.00016 0.00046 1.00130 D19 0.01626 0.00001 0.00090 0.00025 0.00115 0.01741 D20 3.13649 0.00002 0.00068 0.00031 0.00099 3.13748 D21 -3.09625 0.00000 0.00129 0.00018 0.00147 -3.09478 D22 0.02398 0.00001 0.00107 0.00024 0.00131 0.02530 D23 -0.02745 -0.00002 -0.00116 -0.00042 -0.00158 -0.02902 D24 3.10957 -0.00001 -0.00128 -0.00010 -0.00138 3.10819 D25 3.13527 -0.00003 -0.00095 -0.00048 -0.00142 3.13384 D26 -0.01091 -0.00002 -0.00107 -0.00016 -0.00123 -0.01214 D27 0.00985 0.00002 0.00038 0.00019 0.00057 0.01042 D28 -3.11802 0.00002 0.00052 0.00017 0.00069 -3.11733 D29 -3.12719 0.00001 0.00050 -0.00012 0.00037 -3.12681 D30 0.02812 0.00001 0.00064 -0.00014 0.00050 0.02862 D31 0.01789 -0.00001 0.00063 0.00019 0.00082 0.01871 D32 -3.11006 0.00002 0.00072 0.00023 0.00095 -3.10911 D33 -3.13741 -0.00000 0.00049 0.00021 0.00070 -3.13671 D34 0.01783 0.00002 0.00058 0.00025 0.00083 0.01866 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.006314 0.001800 NO RMS Displacement 0.001533 0.001200 NO Predicted change in Energy=-8.163824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032289 -0.132794 0.010887 2 6 0 0.037916 -0.102228 1.489404 3 6 0 1.197745 0.064070 2.186845 4 6 0 2.417205 0.231585 1.478590 5 6 0 2.498760 0.201425 0.077779 6 6 0 1.347347 0.012961 -0.660740 7 17 0 1.394667 -0.078412 -2.351823 8 1 0 3.456458 0.311806 -0.419758 9 1 0 3.332268 0.395004 2.042891 10 1 0 1.197045 0.089713 3.271251 11 1 0 -0.924812 -0.191304 1.984314 12 1 0 -0.503982 -1.011390 -0.369963 13 7 0 -1.050191 1.048146 -0.452385 14 8 0 -0.627376 1.918878 -1.167210 15 8 0 -2.150812 0.867316 0.005538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478844 0.000000 3 C 2.476254 1.363555 0.000000 4 C 2.823960 2.402616 1.420130 0.000000 5 C 2.489911 2.853181 2.481867 1.403507 0.000000 6 C 1.483814 2.520118 2.851969 2.401900 1.380827 7 Cl 2.727898 4.073863 4.545171 3.976649 2.683336 8 H 3.479663 3.937353 3.457966 2.165688 1.084855 9 H 3.911198 3.377327 2.164815 1.087419 2.143332 10 H 3.469314 2.134338 1.084709 2.173143 3.450392 11 H 2.194056 1.086148 2.147437 3.406417 3.938269 12 H 1.097527 2.139503 3.254190 3.673618 3.269229 13 N 1.667634 2.505571 3.603770 4.051947 3.686878 14 O 2.456100 3.403686 4.245122 4.372263 3.777879 15 O 2.401287 2.816452 4.076290 4.841572 4.697569 6 7 8 9 10 6 C 0.000000 7 Cl 1.694211 0.000000 8 H 2.143765 2.852389 0.000000 9 H 3.375720 4.826171 2.467182 0.000000 10 H 3.935610 5.629056 4.333337 2.482185 0.000000 11 H 3.492956 4.918822 5.022769 4.297664 2.497490 12 H 2.135712 2.898808 4.175932 4.745168 4.167056 13 N 2.619772 3.294590 4.566524 5.085169 4.453553 14 O 2.790799 3.079144 4.451860 5.320311 5.135591 15 O 3.662098 4.361419 5.650747 5.868394 4.741065 11 12 13 14 15 11 H 0.000000 12 H 2.528292 0.000000 13 N 2.736688 2.132329 0.000000 14 O 3.804398 3.039293 1.203296 0.000000 15 O 2.557207 2.526379 1.205719 2.191342 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155269 0.441250 0.608921 2 6 0 0.711035 1.635965 0.513245 3 6 0 1.978918 1.549854 0.018938 4 6 0 2.466271 0.293998 -0.430597 5 6 0 1.712995 -0.888218 -0.361523 6 6 0 0.432718 -0.842805 0.153753 7 17 0 -0.503202 -2.247076 0.303513 8 1 0 2.135247 -1.829633 -0.696714 9 1 0 3.467219 0.241270 -0.852263 10 1 0 2.609804 2.429281 -0.053080 11 1 0 0.278306 2.580716 0.829326 12 1 0 -0.586138 0.337766 1.613017 13 7 0 -1.544404 0.833442 -0.226239 14 8 0 -1.843560 0.116417 -1.145098 15 8 0 -2.083838 1.816900 0.216004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3339748 1.2767946 0.7311803 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.4339440202 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000173 -0.000050 -0.001642 Ang= -0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.613124799 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106331 -0.000029449 -0.000098322 2 6 0.000045102 0.000009554 0.000056215 3 6 -0.000007438 0.000008711 -0.000013939 4 6 -0.000028680 -0.000020958 0.000000814 5 6 0.000008945 0.000005363 -0.000026119 6 6 0.000055701 0.000004129 0.000075383 7 17 0.000013964 -0.000016097 -0.000045135 8 1 -0.000025024 -0.000001212 0.000014815 9 1 0.000010534 0.000013131 0.000006116 10 1 0.000006412 -0.000004784 -0.000000897 11 1 0.000000184 -0.000000075 -0.000005348 12 1 0.000017518 0.000005401 0.000015153 13 7 0.000135521 -0.000008155 0.000010571 14 8 -0.000092162 -0.000000426 0.000031448 15 8 -0.000034247 0.000034870 -0.000020754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135521 RMS 0.000040407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100342 RMS 0.000022894 Search for a local minimum. Step number 22 out of a maximum of 83 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 15 16 17 18 19 20 21 22 DE= -1.08D-06 DEPred=-8.16D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.6971D+00 3.0089D-02 Trust test= 1.32D+00 RLast= 1.00D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00243 0.00345 0.01508 0.01578 0.01656 Eigenvalues --- 0.01780 0.01817 0.02223 0.02767 0.03154 Eigenvalues --- 0.05375 0.07206 0.07696 0.10510 0.15594 Eigenvalues --- 0.15909 0.16009 0.16130 0.17992 0.20084 Eigenvalues --- 0.21588 0.21981 0.25895 0.26687 0.28666 Eigenvalues --- 0.29742 0.32559 0.33773 0.35357 0.35395 Eigenvalues --- 0.35859 0.39843 0.43268 0.43766 0.44804 Eigenvalues --- 0.50796 0.60051 0.96664 1.00296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.67641757D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08167 0.03117 -0.24654 0.13433 0.07420 RFO-DIIS coefs: -0.06496 -0.01555 0.01324 -0.00756 Iteration 1 RMS(Cart)= 0.00060604 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79461 0.00005 0.00012 0.00008 0.00020 2.79481 R2 2.80400 0.00004 0.00009 -0.00001 0.00008 2.80408 R3 2.07403 -0.00002 -0.00010 0.00002 -0.00008 2.07395 R4 3.15137 0.00001 -0.00016 -0.00008 -0.00024 3.15113 R5 2.57675 -0.00002 -0.00003 -0.00000 -0.00004 2.57671 R6 2.05252 -0.00000 0.00003 -0.00001 0.00001 2.05253 R7 2.68366 -0.00002 -0.00003 -0.00002 -0.00005 2.68361 R8 2.04980 -0.00000 -0.00001 0.00000 -0.00000 2.04980 R9 2.65224 -0.00000 0.00002 -0.00001 0.00001 2.65225 R10 2.05492 0.00001 -0.00003 0.00010 0.00007 2.05500 R11 2.60938 -0.00002 -0.00007 -0.00001 -0.00008 2.60930 R12 2.05008 -0.00003 -0.00005 -0.00003 -0.00007 2.05001 R13 3.20159 0.00005 0.00015 0.00007 0.00021 3.20181 R14 2.27390 -0.00005 -0.00002 -0.00002 -0.00005 2.27385 R15 2.27848 0.00002 0.00002 0.00002 0.00004 2.27852 A1 2.03435 -0.00003 -0.00015 -0.00006 -0.00022 2.03414 A2 1.94479 0.00001 -0.00010 0.00007 -0.00003 1.94476 A3 1.83960 -0.00002 -0.00010 -0.00007 -0.00017 1.83942 A4 1.93330 0.00000 0.00019 -0.00006 0.00013 1.93342 A5 1.96057 0.00004 -0.00010 0.00010 -0.00001 1.96057 A6 1.72473 0.00001 0.00033 0.00005 0.00038 1.72511 A7 2.11429 0.00001 0.00008 0.00002 0.00009 2.11439 A8 2.03811 -0.00001 -0.00011 -0.00002 -0.00013 2.03798 A9 2.13043 -0.00000 0.00003 0.00001 0.00004 2.13047 A10 2.08254 0.00000 -0.00005 0.00003 -0.00002 2.08252 A11 2.11026 0.00001 0.00010 -0.00003 0.00007 2.11033 A12 2.09019 -0.00001 -0.00005 0.00000 -0.00005 2.09014 A13 2.14734 0.00001 0.00008 -0.00005 0.00003 2.14737 A14 2.07318 -0.00000 -0.00006 0.00005 -0.00001 2.07317 A15 2.06266 -0.00000 -0.00001 -0.00000 -0.00002 2.06264 A16 2.08093 0.00001 -0.00008 0.00004 -0.00004 2.08089 A17 2.10232 -0.00001 0.00012 -0.00008 0.00003 2.10236 A18 2.09985 -0.00000 -0.00004 0.00004 0.00001 2.09986 A19 2.10638 0.00001 0.00012 0.00002 0.00014 2.10652 A20 2.06151 0.00001 -0.00016 0.00001 -0.00015 2.06136 A21 2.11522 -0.00002 0.00004 -0.00004 0.00000 2.11522 A22 2.03687 0.00009 -0.00001 0.00025 0.00023 2.03710 A23 1.96148 0.00001 0.00000 0.00004 0.00004 1.96151 A24 2.28484 -0.00010 0.00001 -0.00028 -0.00027 2.28457 D1 0.00993 0.00001 0.00010 0.00002 0.00011 0.01004 D2 3.12361 0.00001 -0.00004 0.00006 0.00003 3.12364 D3 2.25213 -0.00001 0.00013 -0.00006 0.00007 2.25219 D4 -0.91738 -0.00001 -0.00001 -0.00001 -0.00002 -0.91740 D5 -2.17755 -0.00001 0.00042 -0.00001 0.00041 -2.17715 D6 0.93613 -0.00001 0.00029 0.00004 0.00032 0.93645 D7 -0.02845 -0.00001 -0.00025 -0.00002 -0.00027 -0.02872 D8 3.09978 -0.00001 -0.00016 -0.00002 -0.00018 3.09960 D9 -2.27619 0.00001 -0.00014 -0.00001 -0.00015 -2.27634 D10 0.85204 0.00000 -0.00005 -0.00001 -0.00006 0.85198 D11 2.09663 -0.00003 -0.00060 -0.00008 -0.00068 2.09595 D12 -1.05832 -0.00003 -0.00051 -0.00009 -0.00060 -1.05892 D13 2.13189 -0.00001 -0.00183 0.00004 -0.00178 2.13011 D14 -1.00981 -0.00002 -0.00153 -0.00013 -0.00165 -1.01146 D15 -0.10073 0.00002 -0.00148 0.00010 -0.00138 -0.10211 D16 3.04076 0.00001 -0.00118 -0.00006 -0.00125 3.03951 D17 -2.14019 -0.00001 -0.00183 0.00011 -0.00173 -2.14192 D18 1.00130 -0.00001 -0.00154 -0.00005 -0.00160 0.99970 D19 0.01741 -0.00001 0.00014 -0.00002 0.00012 0.01753 D20 3.13748 -0.00000 0.00007 0.00005 0.00012 3.13760 D21 -3.09478 -0.00001 0.00028 -0.00007 0.00021 -3.09456 D22 0.02530 -0.00000 0.00021 0.00000 0.00021 0.02551 D23 -0.02902 -0.00000 -0.00025 0.00002 -0.00022 -0.02924 D24 3.10819 -0.00000 -0.00045 0.00002 -0.00043 3.10775 D25 3.13384 -0.00001 -0.00018 -0.00005 -0.00023 3.13362 D26 -0.01214 -0.00001 -0.00039 -0.00005 -0.00044 -0.01257 D27 0.01042 0.00000 0.00009 -0.00002 0.00007 0.01049 D28 -3.11733 0.00000 0.00006 -0.00002 0.00003 -3.11730 D29 -3.12681 0.00001 0.00030 -0.00002 0.00028 -3.12654 D30 0.02862 0.00000 0.00026 -0.00002 0.00024 0.02887 D31 0.01871 0.00000 0.00016 0.00002 0.00018 0.01889 D32 -3.10911 0.00000 0.00007 0.00003 0.00010 -3.10901 D33 -3.13671 0.00000 0.00020 0.00002 0.00022 -3.13649 D34 0.01866 0.00000 0.00011 0.00003 0.00013 0.01879 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-8.048375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032140 -0.133011 0.010767 2 6 0 0.037925 -0.102307 1.489386 3 6 0 1.197741 0.064097 2.186786 4 6 0 2.417127 0.231754 1.478487 5 6 0 2.498693 0.201377 0.077677 6 6 0 1.347318 0.012622 -0.660747 7 17 0 1.394611 -0.079177 -2.351921 8 1 0 3.456322 0.311846 -0.419890 9 1 0 3.332161 0.395673 2.042761 10 1 0 1.197144 0.089724 3.271190 11 1 0 -0.924824 -0.191308 1.984282 12 1 0 -0.504178 -1.011608 -0.369898 13 7 0 -1.049923 1.048253 -0.452195 14 8 0 -0.626733 1.919993 -1.165527 15 8 0 -2.150998 0.866850 0.004461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478949 0.000000 3 C 2.476396 1.363536 0.000000 4 C 2.824078 2.402564 1.420105 0.000000 5 C 2.490015 2.853160 2.481867 1.403511 0.000000 6 C 1.483858 2.520077 2.851923 2.401838 1.380783 7 Cl 2.727915 4.073913 4.545234 3.976712 2.683403 8 H 3.479710 3.937295 3.457937 2.165681 1.084818 9 H 3.911348 3.377306 2.164818 1.087457 2.143356 10 H 3.469467 2.134360 1.084707 2.173089 3.450365 11 H 2.194070 1.086154 2.147445 3.406383 3.938250 12 H 1.097486 2.139542 3.254275 3.673758 3.269387 13 N 1.667506 2.505382 3.603439 4.051498 3.686548 14 O 2.456136 3.402944 4.243943 4.371045 3.777232 15 O 2.401219 2.817029 4.076887 4.841886 4.697642 6 7 8 9 10 6 C 0.000000 7 Cl 1.694324 0.000000 8 H 2.143698 2.852419 0.000000 9 H 3.375690 4.826262 2.467203 0.000000 10 H 3.935559 5.629112 4.333277 2.482124 0.000000 11 H 3.492907 4.918843 5.022713 4.297661 2.497571 12 H 2.135809 2.898836 4.176073 4.745404 4.167127 13 N 2.619693 3.294814 4.566134 5.084616 4.453278 14 O 2.791011 3.080591 4.451229 5.318787 5.134284 15 O 3.662025 4.361061 5.650676 5.868705 4.741888 11 12 13 14 15 11 H 0.000000 12 H 2.528240 0.000000 13 N 2.736527 2.132518 0.000000 14 O 3.803649 3.040120 1.203272 0.000000 15 O 2.557908 2.526017 1.205740 2.191202 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155928 0.440926 0.609168 2 6 0 0.709367 1.636514 0.513653 3 6 0 1.977301 1.551745 0.019297 4 6 0 2.465783 0.296497 -0.430632 5 6 0 1.713715 -0.886500 -0.361681 6 6 0 0.433520 -0.842438 0.153802 7 17 0 -0.501015 -2.247764 0.303589 8 1 0 2.136809 -1.827395 -0.697145 9 1 0 3.466649 0.244900 -0.852730 10 1 0 2.607418 2.431739 -0.052484 11 1 0 0.275661 2.580777 0.829874 12 1 0 -0.586680 0.336955 1.613220 13 7 0 -1.544970 0.832019 -0.226407 14 8 0 -1.842450 0.116039 -1.146592 15 8 0 -2.086345 1.814014 0.216773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3338213 1.2767045 0.7312660 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.4260147696 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000091 0.000062 -0.000496 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.613124911 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033740 0.000004488 -0.000024161 2 6 -0.000001653 0.000001471 0.000019754 3 6 -0.000004560 0.000003351 -0.000007651 4 6 0.000011285 0.000003722 0.000009847 5 6 -0.000005190 0.000004283 -0.000010428 6 6 0.000008965 -0.000006248 -0.000012720 7 17 0.000010981 -0.000002244 0.000006053 8 1 -0.000000793 -0.000000126 0.000005555 9 1 -0.000008151 -0.000003961 -0.000006077 10 1 -0.000002754 0.000002433 0.000000869 11 1 0.000003723 -0.000004328 0.000001285 12 1 0.000004302 0.000003891 -0.000000749 13 7 0.000044359 -0.000017081 0.000018325 14 8 -0.000004046 0.000011867 -0.000009823 15 8 -0.000022729 -0.000001517 0.000009923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044359 RMS 0.000012259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024854 RMS 0.000007415 Search for a local minimum. Step number 23 out of a maximum of 83 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 15 16 17 18 19 20 21 22 23 DE= -1.12D-07 DEPred=-8.05D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.20D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00234 0.00341 0.01531 0.01570 0.01672 Eigenvalues --- 0.01806 0.01834 0.02217 0.02783 0.03091 Eigenvalues --- 0.04510 0.07222 0.07673 0.10906 0.15794 Eigenvalues --- 0.16005 0.16019 0.16135 0.18222 0.20068 Eigenvalues --- 0.21875 0.22187 0.25848 0.27032 0.29089 Eigenvalues --- 0.29567 0.32488 0.33713 0.35274 0.35401 Eigenvalues --- 0.35452 0.37275 0.43402 0.43580 0.43804 Eigenvalues --- 0.50619 0.60224 0.98028 1.00277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.54652475D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82769 0.33394 -0.20602 0.01840 0.07551 RFO-DIIS coefs: -0.04952 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017438 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79481 0.00002 0.00004 0.00004 0.00008 2.79489 R2 2.80408 0.00002 0.00005 0.00002 0.00007 2.80416 R3 2.07395 -0.00000 -0.00003 0.00000 -0.00002 2.07392 R4 3.15113 -0.00002 0.00005 -0.00024 -0.00019 3.15094 R5 2.57671 -0.00001 -0.00000 -0.00001 -0.00002 2.57669 R6 2.05253 -0.00000 0.00001 -0.00002 -0.00001 2.05253 R7 2.68361 -0.00000 0.00001 -0.00002 -0.00000 2.68361 R8 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R9 2.65225 0.00000 0.00007 -0.00005 0.00002 2.65227 R10 2.05500 -0.00001 -0.00004 0.00003 -0.00002 2.05498 R11 2.60930 -0.00000 0.00004 -0.00004 -0.00000 2.60930 R12 2.05001 -0.00000 0.00004 -0.00005 -0.00001 2.05000 R13 3.20181 -0.00001 -0.00002 0.00003 0.00001 3.20182 R14 2.27385 0.00001 0.00000 0.00001 0.00001 2.27387 R15 2.27852 0.00002 0.00000 0.00003 0.00003 2.27855 A1 2.03414 -0.00000 0.00001 -0.00005 -0.00004 2.03410 A2 1.94476 0.00000 0.00003 -0.00002 0.00001 1.94477 A3 1.83942 -0.00002 -0.00010 0.00003 -0.00007 1.83935 A4 1.93342 -0.00000 0.00010 -0.00008 0.00002 1.93344 A5 1.96057 0.00001 -0.00010 0.00006 -0.00004 1.96053 A6 1.72511 0.00000 0.00006 0.00008 0.00014 1.72526 A7 2.11439 -0.00000 0.00001 0.00000 0.00001 2.11440 A8 2.03798 0.00000 0.00000 -0.00001 -0.00001 2.03797 A9 2.13047 -0.00000 -0.00001 0.00001 -0.00001 2.13046 A10 2.08252 0.00000 -0.00001 0.00002 0.00001 2.08252 A11 2.11033 -0.00000 0.00001 -0.00002 -0.00001 2.11032 A12 2.09014 0.00000 -0.00000 0.00000 -0.00000 2.09014 A13 2.14737 0.00000 0.00002 -0.00002 0.00000 2.14737 A14 2.07317 0.00000 -0.00002 0.00003 0.00001 2.07317 A15 2.06264 -0.00000 -0.00000 -0.00001 -0.00001 2.06264 A16 2.08089 0.00001 -0.00002 0.00003 0.00001 2.08089 A17 2.10236 -0.00001 0.00002 -0.00004 -0.00002 2.10233 A18 2.09986 0.00000 -0.00000 0.00002 0.00001 2.09987 A19 2.10652 -0.00001 -0.00001 0.00001 0.00000 2.10653 A20 2.06136 0.00002 -0.00005 0.00006 0.00001 2.06138 A21 2.11522 -0.00001 0.00006 -0.00008 -0.00002 2.11520 A22 2.03710 0.00001 -0.00006 0.00008 0.00003 2.03713 A23 1.96151 -0.00000 -0.00007 0.00010 0.00003 1.96154 A24 2.28457 -0.00001 0.00013 -0.00018 -0.00005 2.28452 D1 0.01004 0.00000 0.00004 0.00017 0.00021 0.01025 D2 3.12364 0.00000 0.00006 0.00007 0.00013 3.12377 D3 2.25219 0.00000 0.00022 -0.00000 0.00021 2.25241 D4 -0.91740 0.00000 0.00023 -0.00010 0.00013 -0.91727 D5 -2.17715 -0.00000 0.00025 0.00010 0.00034 -2.17680 D6 0.93645 -0.00000 0.00026 -0.00000 0.00026 0.93671 D7 -0.02872 -0.00000 -0.00003 -0.00017 -0.00020 -0.02892 D8 3.09960 -0.00000 -0.00003 -0.00011 -0.00014 3.09946 D9 -2.27634 -0.00000 -0.00017 -0.00003 -0.00020 -2.27654 D10 0.85198 -0.00000 -0.00018 0.00003 -0.00014 0.85183 D11 2.09595 -0.00001 -0.00024 -0.00012 -0.00036 2.09559 D12 -1.05892 -0.00001 -0.00025 -0.00006 -0.00031 -1.05922 D13 2.13011 0.00000 0.00000 0.00004 0.00004 2.13014 D14 -1.01146 -0.00000 0.00000 0.00003 0.00003 -1.01143 D15 -0.10211 0.00000 0.00014 0.00003 0.00017 -0.10194 D16 3.03951 0.00000 0.00013 0.00003 0.00016 3.03967 D17 -2.14192 0.00000 0.00003 0.00005 0.00008 -2.14183 D18 0.99970 -0.00000 0.00003 0.00005 0.00008 0.99978 D19 0.01753 -0.00000 -0.00001 -0.00009 -0.00010 0.01743 D20 3.13760 -0.00000 0.00003 -0.00012 -0.00009 3.13752 D21 -3.09456 -0.00000 -0.00003 0.00001 -0.00001 -3.09458 D22 0.02551 -0.00000 0.00001 -0.00001 0.00000 0.02551 D23 -0.02924 0.00000 -0.00004 0.00000 -0.00004 -0.02928 D24 3.10775 0.00000 -0.00001 0.00003 0.00002 3.10778 D25 3.13362 -0.00000 -0.00008 0.00003 -0.00005 3.13357 D26 -0.01257 0.00000 -0.00005 0.00006 0.00001 -0.01256 D27 0.01049 0.00000 0.00006 -0.00001 0.00005 0.01053 D28 -3.11730 0.00000 0.00004 0.00004 0.00008 -3.11722 D29 -3.12654 -0.00000 0.00002 -0.00004 -0.00001 -3.12655 D30 0.02887 -0.00000 0.00001 0.00001 0.00002 0.02888 D31 0.01889 -0.00000 -0.00002 0.00010 0.00007 0.01897 D32 -3.10901 -0.00000 -0.00001 0.00003 0.00002 -3.10899 D33 -3.13649 -0.00000 -0.00000 0.00005 0.00005 -3.13644 D34 0.01879 -0.00000 0.00000 -0.00001 -0.00001 0.01878 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.243169D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4839 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,13) 1.6675 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3635 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0862 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4201 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4035 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3808 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0848 -DE/DX = 0.0 ! ! R13 R(6,7) 1.6943 -DE/DX = 0.0 ! ! R14 R(13,14) 1.2033 -DE/DX = 0.0 ! ! R15 R(13,15) 1.2057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5476 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.4264 -DE/DX = 0.0 ! ! A3 A(2,1,13) 105.3912 -DE/DX = 0.0 ! ! A4 A(6,1,12) 110.777 -DE/DX = 0.0 ! ! A5 A(6,1,13) 112.3322 -DE/DX = 0.0 ! ! A6 A(12,1,13) 98.8417 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1454 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.7675 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.0669 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3194 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.9131 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.7561 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.035 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7836 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1808 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.226 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.4562 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.3131 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.695 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.1075 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.1931 -DE/DX = 0.0 ! ! A22 A(1,13,14) 116.7173 -DE/DX = 0.0 ! ! A23 A(1,13,15) 112.3865 -DE/DX = 0.0 ! ! A24 A(14,13,15) 130.8962 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.5755 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.9714 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 129.0411 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -52.5629 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -124.7413 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 53.6547 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.6454 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 177.594 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -130.4248 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 48.8147 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 120.089 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -60.6715 -DE/DX = 0.0 ! ! D13 D(2,1,13,14) 122.0461 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) -57.9525 -DE/DX = 0.0 ! ! D15 D(6,1,13,14) -5.8503 -DE/DX = 0.0 ! ! D16 D(6,1,13,15) 174.1511 -DE/DX = 0.0 ! ! D17 D(12,1,13,14) -122.7227 -DE/DX = 0.0 ! ! D18 D(12,1,13,15) 57.2787 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 1.0045 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 179.7715 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) -177.3055 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) 1.4615 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.6755 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 178.0611 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.543 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.7204 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.6009 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -178.6079 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -179.1373 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 1.654 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.0824 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -178.1334 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -179.7077 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 1.0766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032140 -0.133011 0.010767 2 6 0 0.037925 -0.102307 1.489386 3 6 0 1.197741 0.064097 2.186786 4 6 0 2.417127 0.231754 1.478487 5 6 0 2.498693 0.201377 0.077677 6 6 0 1.347318 0.012622 -0.660747 7 17 0 1.394611 -0.079177 -2.351921 8 1 0 3.456322 0.311846 -0.419890 9 1 0 3.332161 0.395673 2.042761 10 1 0 1.197144 0.089724 3.271190 11 1 0 -0.924824 -0.191308 1.984282 12 1 0 -0.504178 -1.011608 -0.369898 13 7 0 -1.049923 1.048253 -0.452195 14 8 0 -0.626733 1.919993 -1.165527 15 8 0 -2.150998 0.866850 0.004461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478949 0.000000 3 C 2.476396 1.363536 0.000000 4 C 2.824078 2.402564 1.420105 0.000000 5 C 2.490015 2.853160 2.481867 1.403511 0.000000 6 C 1.483858 2.520077 2.851923 2.401838 1.380783 7 Cl 2.727915 4.073913 4.545234 3.976712 2.683403 8 H 3.479710 3.937295 3.457937 2.165681 1.084818 9 H 3.911348 3.377306 2.164818 1.087457 2.143356 10 H 3.469467 2.134360 1.084707 2.173089 3.450365 11 H 2.194070 1.086154 2.147445 3.406383 3.938250 12 H 1.097486 2.139542 3.254275 3.673758 3.269387 13 N 1.667506 2.505382 3.603439 4.051498 3.686548 14 O 2.456136 3.402944 4.243943 4.371045 3.777232 15 O 2.401219 2.817029 4.076887 4.841886 4.697642 6 7 8 9 10 6 C 0.000000 7 Cl 1.694324 0.000000 8 H 2.143698 2.852419 0.000000 9 H 3.375690 4.826262 2.467203 0.000000 10 H 3.935559 5.629112 4.333277 2.482124 0.000000 11 H 3.492907 4.918843 5.022713 4.297661 2.497571 12 H 2.135809 2.898836 4.176073 4.745404 4.167127 13 N 2.619693 3.294814 4.566134 5.084616 4.453278 14 O 2.791011 3.080591 4.451229 5.318787 5.134284 15 O 3.662025 4.361061 5.650676 5.868705 4.741888 11 12 13 14 15 11 H 0.000000 12 H 2.528240 0.000000 13 N 2.736527 2.132518 0.000000 14 O 3.803649 3.040120 1.203272 0.000000 15 O 2.557908 2.526017 1.205740 2.191202 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155928 0.440926 0.609168 2 6 0 0.709367 1.636514 0.513653 3 6 0 1.977301 1.551745 0.019297 4 6 0 2.465783 0.296497 -0.430632 5 6 0 1.713715 -0.886500 -0.361681 6 6 0 0.433520 -0.842438 0.153802 7 17 0 -0.501015 -2.247764 0.303589 8 1 0 2.136809 -1.827395 -0.697145 9 1 0 3.466649 0.244900 -0.852730 10 1 0 2.607418 2.431739 -0.052484 11 1 0 0.275661 2.580777 0.829874 12 1 0 -0.586680 0.336955 1.613220 13 7 0 -1.544970 0.832019 -0.226407 14 8 0 -1.842450 0.116039 -1.146592 15 8 0 -2.086345 1.814014 0.216773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3338213 1.2767045 0.7312660 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.76212 -19.39301 -19.39006 -14.77745 -10.49784 Alpha occ. eigenvalues -- -10.46415 -10.44998 -10.43872 -10.42040 -10.41341 Alpha occ. eigenvalues -- -9.67794 -7.44201 -7.43315 -7.43073 -1.43433 Alpha occ. eigenvalues -- -1.27396 -1.11902 -1.05832 -0.99892 -0.95923 Alpha occ. eigenvalues -- -0.87525 -0.82470 -0.80645 -0.74842 -0.73951 Alpha occ. eigenvalues -- -0.71936 -0.70637 -0.68655 -0.68017 -0.65104 Alpha occ. eigenvalues -- -0.64387 -0.59507 -0.57506 -0.57412 -0.54480 Alpha occ. eigenvalues -- -0.51547 -0.50715 -0.49522 -0.48719 -0.46438 Alpha virt. eigenvalues -- -0.33914 -0.24843 -0.21964 -0.16350 -0.14710 Alpha virt. eigenvalues -- -0.08085 -0.06620 -0.04336 -0.03587 -0.01388 Alpha virt. eigenvalues -- -0.00023 0.03716 0.03834 0.07950 0.09119 Alpha virt. eigenvalues -- 0.09912 0.18584 0.21152 0.21580 0.24198 Alpha virt. eigenvalues -- 0.26038 0.28610 0.29355 0.30255 0.32198 Alpha virt. eigenvalues -- 0.34140 0.36737 0.37922 0.38319 0.39016 Alpha virt. eigenvalues -- 0.39721 0.40221 0.42743 0.43456 0.47068 Alpha virt. eigenvalues -- 0.50610 0.52478 0.55659 0.57314 0.59836 Alpha virt. eigenvalues -- 0.62728 0.63069 0.65108 0.65700 0.66336 Alpha virt. eigenvalues -- 0.66885 0.68261 0.70779 0.71994 0.73167 Alpha virt. eigenvalues -- 0.74644 0.75422 0.77631 0.81332 0.83347 Alpha virt. eigenvalues -- 0.86283 0.87568 0.88383 0.89210 0.93071 Alpha virt. eigenvalues -- 0.93785 0.96704 1.03641 1.07553 1.09483 Alpha virt. eigenvalues -- 1.17262 1.20177 1.22282 1.22897 1.25800 Alpha virt. eigenvalues -- 1.27761 1.32063 1.36569 1.38507 1.41475 Alpha virt. eigenvalues -- 1.46094 1.52180 1.52736 1.59500 1.62228 Alpha virt. eigenvalues -- 1.63570 1.67316 1.68868 1.70945 1.73482 Alpha virt. eigenvalues -- 1.77555 1.79712 1.81800 1.82638 1.88504 Alpha virt. eigenvalues -- 1.92327 1.94552 1.95959 1.98094 2.00392 Alpha virt. eigenvalues -- 2.03884 2.10168 2.19506 2.23871 2.27335 Alpha virt. eigenvalues -- 2.33586 2.35736 2.38713 2.40722 2.47669 Alpha virt. eigenvalues -- 2.50600 2.51549 2.54448 2.61800 2.67854 Alpha virt. eigenvalues -- 2.71827 2.77541 2.87162 3.05648 3.45685 Alpha virt. eigenvalues -- 3.63946 3.68797 3.84392 3.90292 3.97034 Alpha virt. eigenvalues -- 4.08693 4.16433 4.20483 4.45619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437871 0.341738 -0.035885 -0.032236 -0.042782 0.284256 2 C 0.341738 4.937942 0.575088 -0.020281 -0.022803 -0.035738 3 C -0.035885 0.575088 4.813144 0.479311 -0.043018 -0.022056 4 C -0.032236 -0.020281 0.479311 4.867444 0.484333 -0.011212 5 C -0.042782 -0.022803 -0.043018 0.484333 4.936159 0.502694 6 C 0.284256 -0.035738 -0.022056 -0.011212 0.502694 5.059938 7 Cl -0.070524 0.004415 0.000188 0.003492 -0.071304 0.316982 8 H 0.003839 -0.000159 0.003785 -0.030458 0.371519 -0.039325 9 H 0.000224 0.004345 -0.033021 0.363203 -0.033840 0.004305 10 H 0.004661 -0.036419 0.372249 -0.034804 0.003997 0.000003 11 H -0.039013 0.358278 -0.022246 0.003705 0.000207 0.003541 12 H 0.353034 -0.023530 0.000635 0.000122 0.001332 -0.028392 13 N 0.178098 -0.032160 0.001332 -0.000788 0.000850 -0.022719 14 O -0.089202 -0.000505 0.000172 0.000131 -0.000565 -0.000102 15 O -0.098663 0.000324 0.000639 0.000004 -0.000056 0.004566 7 8 9 10 11 12 1 C -0.070524 0.003839 0.000224 0.004661 -0.039013 0.353034 2 C 0.004415 -0.000159 0.004345 -0.036419 0.358278 -0.023530 3 C 0.000188 0.003785 -0.033021 0.372249 -0.022246 0.000635 4 C 0.003492 -0.030458 0.363203 -0.034804 0.003705 0.000122 5 C -0.071304 0.371519 -0.033840 0.003997 0.000207 0.001332 6 C 0.316982 -0.039325 0.004305 0.000003 0.003541 -0.028392 7 Cl 16.579783 -0.000594 -0.000112 0.000006 -0.000086 -0.000115 8 H -0.000594 0.453239 -0.004376 -0.000070 0.000007 -0.000102 9 H -0.000112 -0.004376 0.454029 -0.003949 -0.000110 0.000009 10 H 0.000006 -0.000070 -0.003949 0.463565 -0.003910 -0.000093 11 H -0.000086 0.000007 -0.000110 -0.003910 0.436725 -0.001596 12 H -0.000115 -0.000102 0.000009 -0.000093 -0.001596 0.418624 13 N -0.002112 -0.000012 0.000000 -0.000018 -0.003784 -0.017607 14 O 0.005085 -0.000001 -0.000000 0.000001 0.000142 0.000608 15 O -0.000017 0.000000 -0.000000 0.000001 0.009288 -0.000939 13 14 15 1 C 0.178098 -0.089202 -0.098663 2 C -0.032160 -0.000505 0.000324 3 C 0.001332 0.000172 0.000639 4 C -0.000788 0.000131 0.000004 5 C 0.000850 -0.000565 -0.000056 6 C -0.022719 -0.000102 0.004566 7 Cl -0.002112 0.005085 -0.000017 8 H -0.000012 -0.000001 0.000000 9 H 0.000000 -0.000000 -0.000000 10 H -0.000018 0.000001 0.000001 11 H -0.003784 0.000142 0.009288 12 H -0.017607 0.000608 -0.000939 13 N 5.794253 0.322319 0.266790 14 O 0.322319 8.109771 -0.082886 15 O 0.266790 -0.082886 8.158396 Mulliken charges: 1 1 C -0.195417 2 C -0.050536 3 C -0.090316 4 C -0.071966 5 C -0.086722 6 C -0.016740 7 Cl 0.234914 8 H 0.242707 9 H 0.249292 10 H 0.234780 11 H 0.258853 12 H 0.298011 13 N 0.515557 14 O -0.264968 15 O -0.257448 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102594 2 C 0.208317 3 C 0.144464 4 C 0.177326 5 C 0.155985 6 C -0.016740 7 Cl 0.234914 13 N 0.515557 14 O -0.264968 15 O -0.257448 Electronic spatial extent (au): = 1489.9266 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8197 Y= 0.9085 Z= 1.1751 Tot= 6.0063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7687 YY= -46.8227 ZZ= -58.2761 XY= 4.7921 XZ= -5.3989 YZ= 1.2021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8538 YY= 2.7998 ZZ= -8.6536 XY= 4.7921 XZ= -5.3989 YZ= 1.2021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.4871 YYY= -0.5832 ZZZ= 1.9484 XYY= 8.0214 XXY= 1.9722 XXZ= -10.8642 XZZ= -5.5238 YZZ= 0.4855 YYZ= 1.7286 XYZ= 3.0798 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.3111 YYYY= -698.7670 ZZZZ= -145.3123 XXXY= 24.1253 XXXZ= -39.9075 YYYX= 32.7359 YYYZ= 5.4718 ZZZX= -1.8765 ZZZY= -0.0580 XXYY= -243.7761 XXZZ= -167.3732 YYZZ= -155.1751 XXYZ= -1.3384 YYXZ= -2.3524 ZZXY= -6.2077 N-N= 5.904260147696D+02 E-N=-3.276024796452D+03 KE= 8.911940078568D+02 B after Tr= -0.098038 0.068096 0.090182 Rot= 0.999816 -0.002727 0.007302 -0.017515 Ang= -2.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 Cl,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 N,1,B12,2,A11,3,D10,0 O,13,B13,1,A12,2,D11,0 O,13,B14,1,A13,2,D12,0 Variables: B1=1.47894862 B2=1.36353592 B3=1.42010533 B4=1.40351062 B5=1.38078286 B6=1.69432403 B7=1.08481775 B8=1.0874569 B9=1.08470676 B10=1.08615387 B11=1.09748642 B12=1.66750603 B13=1.20327166 B14=1.20573986 A1=121.14537663 A2=119.31935308 A3=123.0350403 A4=119.22600864 A5=121.19308175 A6=120.45617125 A7=118.7836182 A8=120.91308363 A9=116.76751036 A10=111.42636585 A11=105.3911681 A12=116.71726804 A13=112.38648688 D1=1.00447686 D2=-1.67554997 D3=0.60086519 D4=-178.13336106 D5=-178.60789132 D6=178.06110612 D7=179.77146304 D8=178.97140695 D9=129.04113289 D10=-124.74125378 D11=122.04611614 D12=-57.95249349 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C6H5Cl1N1O2(1+)\BESSELMAN\29 -Nov-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H5O2NCl(+ 1) ortho arenium nitration of chlorobenzene\\1,1\C,0.0321400281,-0.133 0105157,0.0107672554\C,0.0379252484,-0.1023074703,1.4893858262\C,1.197 7409018,0.0640973219,2.1867862224\C,2.4171268098,0.2317537317,1.478486 5158\C,2.498692604,0.201377085,0.0776773438\C,1.3473183689,0.012621780 9,-0.6607467389\Cl,1.3946114292,-0.079176709,-2.3519209804\H,3.4563216 486,0.3118457437,-0.4198895854\H,3.3321610689,0.3956731265,2.042760600 9\H,1.1971443181,0.0897238131,3.2711900626\H,-0.924824191,-0.191307775 2,1.9842824788\H,-0.5041784362,-1.0116078461,-0.369897536\N,-1.0499226 17,1.0482526698,-0.4521950386\O,-0.6267326838,1.9199925477,-1.16552703 88\O,-2.1509978374,0.8668500792,0.0044613632\\Version=ES64L-G16RevC.01 \State=1-A\HF=-896.6131249\RMSD=4.743e-09\RMSF=1.226e-05\Dipole=1.4455 541,-0.9447357,1.6130352\Quadrupole=1.5758822,-7.9478795,6.3719972,1.4 680973,2.5443322,0.4256997\PG=C01 [X(C6H5Cl1N1O2)]\\@ The archive entry for this job was punched. LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 1 hours 16 minutes 34.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 28.3 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 29 17:22:37 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" ------------------------------------------------------ C6H5O2NCl(+1) ortho arenium nitration of chlorobenzene ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0321400281,-0.1330105157,0.0107672554 C,0,0.0379252484,-0.1023074703,1.4893858262 C,0,1.1977409018,0.0640973219,2.1867862224 C,0,2.4171268098,0.2317537317,1.4784865158 C,0,2.498692604,0.201377085,0.0776773438 C,0,1.3473183689,0.0126217809,-0.6607467389 Cl,0,1.3946114292,-0.079176709,-2.3519209804 H,0,3.4563216486,0.3118457437,-0.4198895854 H,0,3.3321610689,0.3956731265,2.0427606009 H,0,1.1971443181,0.0897238131,3.2711900626 H,0,-0.924824191,-0.1913077752,1.9842824788 H,0,-0.5041784362,-1.0116078461,-0.369897536 N,0,-1.049922617,1.0482526698,-0.4521950386 O,0,-0.6267326838,1.9199925477,-1.1655270388 O,0,-2.1509978374,0.8668500792,0.0044613632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4839 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.6675 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3635 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0862 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4201 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4035 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3808 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0848 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.6943 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.2033 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.2057 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.5476 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.4264 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 105.3912 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 110.777 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 112.3322 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 98.8417 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1454 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 116.7675 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.0669 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.3194 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.9131 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.7561 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.035 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.7836 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.1808 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.226 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.4562 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.3131 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.695 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.1075 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.1931 calculate D2E/DX2 analytically ! ! A22 A(1,13,14) 116.7173 calculate D2E/DX2 analytically ! ! A23 A(1,13,15) 112.3865 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 130.8962 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.5755 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 178.9714 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 129.0411 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -52.5629 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -124.7413 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 53.6547 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.6454 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 177.594 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -130.4248 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 48.8147 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,5) 120.089 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) -60.6715 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,14) 122.0461 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,15) -57.9525 calculate D2E/DX2 analytically ! ! D15 D(6,1,13,14) -5.8503 calculate D2E/DX2 analytically ! ! D16 D(6,1,13,15) 174.1511 calculate D2E/DX2 analytically ! ! D17 D(12,1,13,14) -122.7227 calculate D2E/DX2 analytically ! ! D18 D(12,1,13,15) 57.2787 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 1.0045 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 179.7715 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) -177.3055 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) 1.4615 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.6755 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 178.0611 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.543 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -0.7204 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.6009 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -178.6079 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -179.1373 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) 1.654 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.0824 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -178.1334 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -179.7077 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) 1.0766 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032140 -0.133011 0.010767 2 6 0 0.037925 -0.102307 1.489386 3 6 0 1.197741 0.064097 2.186786 4 6 0 2.417127 0.231754 1.478487 5 6 0 2.498693 0.201377 0.077677 6 6 0 1.347318 0.012622 -0.660747 7 17 0 1.394611 -0.079177 -2.351921 8 1 0 3.456322 0.311846 -0.419890 9 1 0 3.332161 0.395673 2.042761 10 1 0 1.197144 0.089724 3.271190 11 1 0 -0.924824 -0.191308 1.984282 12 1 0 -0.504178 -1.011608 -0.369898 13 7 0 -1.049923 1.048253 -0.452195 14 8 0 -0.626733 1.919993 -1.165527 15 8 0 -2.150998 0.866850 0.004461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478949 0.000000 3 C 2.476396 1.363536 0.000000 4 C 2.824078 2.402564 1.420105 0.000000 5 C 2.490015 2.853160 2.481867 1.403511 0.000000 6 C 1.483858 2.520077 2.851923 2.401838 1.380783 7 Cl 2.727915 4.073913 4.545234 3.976712 2.683403 8 H 3.479710 3.937295 3.457937 2.165681 1.084818 9 H 3.911348 3.377306 2.164818 1.087457 2.143356 10 H 3.469467 2.134360 1.084707 2.173089 3.450365 11 H 2.194070 1.086154 2.147445 3.406383 3.938250 12 H 1.097486 2.139542 3.254275 3.673758 3.269387 13 N 1.667506 2.505382 3.603439 4.051498 3.686548 14 O 2.456136 3.402944 4.243943 4.371045 3.777232 15 O 2.401219 2.817029 4.076887 4.841886 4.697642 6 7 8 9 10 6 C 0.000000 7 Cl 1.694324 0.000000 8 H 2.143698 2.852419 0.000000 9 H 3.375690 4.826262 2.467203 0.000000 10 H 3.935559 5.629112 4.333277 2.482124 0.000000 11 H 3.492907 4.918843 5.022713 4.297661 2.497571 12 H 2.135809 2.898836 4.176073 4.745404 4.167127 13 N 2.619693 3.294814 4.566134 5.084616 4.453278 14 O 2.791011 3.080591 4.451229 5.318787 5.134284 15 O 3.662025 4.361061 5.650676 5.868705 4.741888 11 12 13 14 15 11 H 0.000000 12 H 2.528240 0.000000 13 N 2.736527 2.132518 0.000000 14 O 3.803649 3.040120 1.203272 0.000000 15 O 2.557908 2.526017 1.205740 2.191202 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155928 0.440926 0.609168 2 6 0 0.709367 1.636514 0.513653 3 6 0 1.977301 1.551745 0.019297 4 6 0 2.465783 0.296497 -0.430632 5 6 0 1.713715 -0.886500 -0.361681 6 6 0 0.433520 -0.842438 0.153802 7 17 0 -0.501015 -2.247764 0.303589 8 1 0 2.136809 -1.827395 -0.697145 9 1 0 3.466649 0.244900 -0.852730 10 1 0 2.607418 2.431739 -0.052484 11 1 0 0.275661 2.580777 0.829874 12 1 0 -0.586680 0.336955 1.613220 13 7 0 -1.544970 0.832019 -0.226407 14 8 0 -1.842450 0.116039 -1.146592 15 8 0 -2.086345 1.814014 0.216773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3338213 1.2767045 0.7312660 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.4260147696 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551927/Gau-1187.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.613124911 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=103427033. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.03D-14 2.08D-09 XBig12= 2.35D+02 1.21D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.03D-14 2.08D-09 XBig12= 7.51D+01 2.47D+00. 45 vectors produced by pass 2 Test12= 1.03D-14 2.08D-09 XBig12= 7.56D-01 1.07D-01. 45 vectors produced by pass 3 Test12= 1.03D-14 2.08D-09 XBig12= 3.51D-03 9.55D-03. 45 vectors produced by pass 4 Test12= 1.03D-14 2.08D-09 XBig12= 6.18D-06 3.73D-04. 43 vectors produced by pass 5 Test12= 1.03D-14 2.08D-09 XBig12= 8.62D-09 1.39D-05. 8 vectors produced by pass 6 Test12= 1.03D-14 2.08D-09 XBig12= 8.11D-12 4.23D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 2.08D-09 XBig12= 6.51D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 48 vectors. Isotropic polarizability for W= 0.000000 91.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.76212 -19.39301 -19.39006 -14.77745 -10.49784 Alpha occ. eigenvalues -- -10.46415 -10.44998 -10.43872 -10.42040 -10.41341 Alpha occ. eigenvalues -- -9.67794 -7.44201 -7.43315 -7.43073 -1.43433 Alpha occ. eigenvalues -- -1.27396 -1.11902 -1.05832 -0.99892 -0.95923 Alpha occ. eigenvalues -- -0.87525 -0.82470 -0.80645 -0.74842 -0.73951 Alpha occ. eigenvalues -- -0.71936 -0.70637 -0.68655 -0.68017 -0.65104 Alpha occ. eigenvalues -- -0.64387 -0.59507 -0.57506 -0.57412 -0.54480 Alpha occ. eigenvalues -- -0.51547 -0.50715 -0.49522 -0.48719 -0.46438 Alpha virt. eigenvalues -- -0.33914 -0.24843 -0.21964 -0.16350 -0.14710 Alpha virt. eigenvalues -- -0.08085 -0.06620 -0.04336 -0.03587 -0.01388 Alpha virt. eigenvalues -- -0.00023 0.03716 0.03834 0.07950 0.09119 Alpha virt. eigenvalues -- 0.09912 0.18584 0.21152 0.21580 0.24198 Alpha virt. eigenvalues -- 0.26038 0.28610 0.29355 0.30255 0.32198 Alpha virt. eigenvalues -- 0.34140 0.36737 0.37922 0.38319 0.39016 Alpha virt. eigenvalues -- 0.39721 0.40221 0.42743 0.43456 0.47068 Alpha virt. eigenvalues -- 0.50610 0.52478 0.55659 0.57314 0.59836 Alpha virt. eigenvalues -- 0.62728 0.63069 0.65108 0.65700 0.66336 Alpha virt. eigenvalues -- 0.66885 0.68261 0.70779 0.71994 0.73167 Alpha virt. eigenvalues -- 0.74644 0.75422 0.77631 0.81332 0.83347 Alpha virt. eigenvalues -- 0.86283 0.87568 0.88383 0.89210 0.93071 Alpha virt. eigenvalues -- 0.93785 0.96704 1.03641 1.07553 1.09483 Alpha virt. eigenvalues -- 1.17262 1.20177 1.22282 1.22897 1.25800 Alpha virt. eigenvalues -- 1.27761 1.32063 1.36569 1.38507 1.41475 Alpha virt. eigenvalues -- 1.46094 1.52180 1.52736 1.59500 1.62228 Alpha virt. eigenvalues -- 1.63570 1.67316 1.68868 1.70945 1.73482 Alpha virt. eigenvalues -- 1.77555 1.79712 1.81800 1.82638 1.88504 Alpha virt. eigenvalues -- 1.92327 1.94552 1.95959 1.98094 2.00392 Alpha virt. eigenvalues -- 2.03884 2.10168 2.19506 2.23871 2.27335 Alpha virt. eigenvalues -- 2.33586 2.35736 2.38713 2.40722 2.47669 Alpha virt. eigenvalues -- 2.50600 2.51549 2.54448 2.61800 2.67854 Alpha virt. eigenvalues -- 2.71827 2.77541 2.87162 3.05648 3.45685 Alpha virt. eigenvalues -- 3.63946 3.68797 3.84392 3.90292 3.97034 Alpha virt. eigenvalues -- 4.08693 4.16433 4.20483 4.45619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437871 0.341738 -0.035885 -0.032236 -0.042782 0.284256 2 C 0.341738 4.937942 0.575088 -0.020281 -0.022803 -0.035738 3 C -0.035885 0.575088 4.813143 0.479311 -0.043018 -0.022056 4 C -0.032236 -0.020281 0.479311 4.867443 0.484333 -0.011212 5 C -0.042782 -0.022803 -0.043018 0.484333 4.936159 0.502693 6 C 0.284256 -0.035738 -0.022056 -0.011212 0.502693 5.059939 7 Cl -0.070524 0.004415 0.000188 0.003492 -0.071304 0.316982 8 H 0.003839 -0.000159 0.003785 -0.030458 0.371519 -0.039325 9 H 0.000224 0.004345 -0.033021 0.363203 -0.033840 0.004305 10 H 0.004661 -0.036419 0.372249 -0.034804 0.003997 0.000003 11 H -0.039013 0.358278 -0.022246 0.003705 0.000207 0.003541 12 H 0.353034 -0.023530 0.000635 0.000122 0.001332 -0.028392 13 N 0.178098 -0.032160 0.001332 -0.000788 0.000850 -0.022719 14 O -0.089202 -0.000505 0.000172 0.000131 -0.000565 -0.000102 15 O -0.098663 0.000324 0.000639 0.000004 -0.000056 0.004566 7 8 9 10 11 12 1 C -0.070524 0.003839 0.000224 0.004661 -0.039013 0.353034 2 C 0.004415 -0.000159 0.004345 -0.036419 0.358278 -0.023530 3 C 0.000188 0.003785 -0.033021 0.372249 -0.022246 0.000635 4 C 0.003492 -0.030458 0.363203 -0.034804 0.003705 0.000122 5 C -0.071304 0.371519 -0.033840 0.003997 0.000207 0.001332 6 C 0.316982 -0.039325 0.004305 0.000003 0.003541 -0.028392 7 Cl 16.579783 -0.000594 -0.000112 0.000006 -0.000086 -0.000115 8 H -0.000594 0.453239 -0.004376 -0.000070 0.000007 -0.000102 9 H -0.000112 -0.004376 0.454029 -0.003949 -0.000110 0.000009 10 H 0.000006 -0.000070 -0.003949 0.463565 -0.003910 -0.000093 11 H -0.000086 0.000007 -0.000110 -0.003910 0.436725 -0.001596 12 H -0.000115 -0.000102 0.000009 -0.000093 -0.001596 0.418624 13 N -0.002112 -0.000012 0.000000 -0.000018 -0.003784 -0.017607 14 O 0.005085 -0.000001 -0.000000 0.000001 0.000142 0.000608 15 O -0.000017 0.000000 -0.000000 0.000001 0.009288 -0.000939 13 14 15 1 C 0.178098 -0.089202 -0.098663 2 C -0.032160 -0.000505 0.000324 3 C 0.001332 0.000172 0.000639 4 C -0.000788 0.000131 0.000004 5 C 0.000850 -0.000565 -0.000056 6 C -0.022719 -0.000102 0.004566 7 Cl -0.002112 0.005085 -0.000017 8 H -0.000012 -0.000001 0.000000 9 H 0.000000 -0.000000 -0.000000 10 H -0.000018 0.000001 0.000001 11 H -0.003784 0.000142 0.009288 12 H -0.017607 0.000608 -0.000939 13 N 5.794253 0.322319 0.266790 14 O 0.322319 8.109771 -0.082886 15 O 0.266790 -0.082886 8.158396 Mulliken charges: 1 1 C -0.195417 2 C -0.050536 3 C -0.090316 4 C -0.071965 5 C -0.086722 6 C -0.016741 7 Cl 0.234914 8 H 0.242707 9 H 0.249292 10 H 0.234780 11 H 0.258853 12 H 0.298011 13 N 0.515557 14 O -0.264968 15 O -0.257448 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102594 2 C 0.208317 3 C 0.144464 4 C 0.177327 5 C 0.155985 6 C -0.016741 7 Cl 0.234914 13 N 0.515557 14 O -0.264968 15 O -0.257448 APT charges: 1 1 C -0.437028 2 C 0.107826 3 C -0.232419 4 C 0.553537 5 C -0.405530 6 C 0.631029 7 Cl -0.213147 8 H 0.115374 9 H 0.107791 10 H 0.109194 11 H 0.113236 12 H 0.187174 13 N 1.499740 14 O -0.526575 15 O -0.610202 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.249854 2 C 0.221062 3 C -0.123225 4 C 0.661329 5 C -0.290156 6 C 0.631029 7 Cl -0.213147 13 N 1.499740 14 O -0.526575 15 O -0.610202 Electronic spatial extent (au): = 1489.9266 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8197 Y= 0.9085 Z= 1.1751 Tot= 6.0063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7687 YY= -46.8227 ZZ= -58.2761 XY= 4.7921 XZ= -5.3989 YZ= 1.2021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8538 YY= 2.7998 ZZ= -8.6536 XY= 4.7921 XZ= -5.3989 YZ= 1.2021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.4871 YYY= -0.5832 ZZZ= 1.9484 XYY= 8.0214 XXY= 1.9722 XXZ= -10.8642 XZZ= -5.5238 YZZ= 0.4855 YYZ= 1.7286 XYZ= 3.0798 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.3111 YYYY= -698.7670 ZZZZ= -145.3123 XXXY= 24.1253 XXXZ= -39.9075 YYYX= 32.7359 YYYZ= 5.4718 ZZZX= -1.8765 ZZZY= -0.0580 XXYY= -243.7761 XXZZ= -167.3732 YYZZ= -155.1751 XXYZ= -1.3384 YYXZ= -2.3524 ZZXY= -6.2076 N-N= 5.904260147696D+02 E-N=-3.276024798609D+03 KE= 8.911940079782D+02 Exact polarizability: 114.485 6.148 110.472 -8.222 6.438 49.043 Approx polarizability: 215.272 14.672 213.300 -18.895 25.660 92.316 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8501 -0.0041 -0.0030 -0.0024 1.2562 3.9596 Low frequencies --- 48.6417 74.8900 158.9145 Diagonal vibrational polarizability: 96.9548690 19.9465148 11.6739887 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 48.6392 74.8898 158.9145 Red. masses -- 13.1187 5.4229 13.4676 Frc consts -- 0.0183 0.0179 0.2004 IR Inten -- 0.1724 10.1154 0.4026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.09 -0.02 -0.07 0.14 -0.11 -0.06 -0.20 2 6 0.01 -0.01 0.05 -0.01 -0.07 0.27 -0.09 -0.07 -0.13 3 6 -0.06 -0.01 -0.12 -0.07 0.00 0.10 -0.02 -0.06 0.06 4 6 -0.11 -0.01 -0.17 -0.14 0.08 -0.17 0.05 -0.05 0.12 5 6 -0.08 -0.02 -0.07 -0.11 0.06 -0.21 0.02 -0.04 0.01 6 6 -0.02 -0.02 0.07 -0.02 -0.02 0.02 -0.04 -0.07 -0.12 7 17 -0.04 0.00 0.15 0.05 -0.06 0.08 0.25 -0.24 0.15 8 1 -0.11 -0.02 -0.12 -0.14 0.10 -0.38 0.09 -0.05 0.13 9 1 -0.16 0.00 -0.29 -0.21 0.15 -0.35 0.12 -0.06 0.30 10 1 -0.06 -0.01 -0.18 -0.08 0.01 0.16 -0.01 -0.05 0.16 11 1 0.05 -0.02 0.12 0.03 -0.11 0.44 -0.15 -0.06 -0.23 12 1 -0.04 0.00 0.07 -0.19 -0.14 0.05 -0.11 -0.08 -0.20 13 7 0.08 0.01 -0.03 0.04 0.04 -0.07 -0.14 0.21 -0.09 14 8 0.46 0.33 -0.41 0.04 -0.03 -0.01 -0.29 0.41 -0.19 15 8 -0.23 -0.29 0.25 0.13 0.15 -0.21 0.02 0.21 0.13 4 5 6 A A A Frequencies -- 181.6963 262.9988 287.8968 Red. masses -- 5.3510 7.0415 7.4302 Frc consts -- 0.1041 0.2870 0.3628 IR Inten -- 1.7974 62.4141 3.4345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.13 -0.15 0.02 -0.17 0.08 -0.20 -0.08 2 6 -0.09 -0.01 -0.01 -0.18 0.09 -0.20 -0.10 -0.11 0.07 3 6 -0.19 0.07 -0.27 -0.09 0.08 0.08 -0.12 0.08 0.00 4 6 -0.09 0.03 -0.04 -0.08 0.06 0.14 0.03 0.14 -0.02 5 6 0.05 -0.04 0.28 -0.12 0.06 -0.12 0.22 -0.00 0.01 6 6 0.01 -0.06 0.17 -0.14 -0.02 -0.18 0.18 -0.10 -0.06 7 17 0.00 -0.09 -0.11 -0.04 -0.06 0.04 -0.14 0.13 0.09 8 1 0.13 -0.05 0.42 -0.06 0.09 -0.14 0.38 0.05 0.05 9 1 -0.13 0.06 -0.14 0.00 0.04 0.33 0.03 0.30 -0.04 10 1 -0.31 0.14 -0.54 -0.07 0.06 0.16 -0.23 0.16 0.02 11 1 -0.11 -0.02 -0.02 -0.34 0.09 -0.42 -0.21 -0.19 0.17 12 1 -0.06 -0.01 0.12 0.21 -0.01 -0.01 -0.06 -0.33 -0.16 13 7 0.06 0.05 0.05 0.24 -0.07 0.14 0.03 -0.11 -0.11 14 8 0.07 0.08 0.02 0.21 -0.03 0.08 -0.20 0.04 -0.14 15 8 0.13 0.12 -0.01 0.25 0.00 0.06 0.26 -0.09 0.11 7 8 9 A A A Frequencies -- 397.2986 420.6260 429.4303 Red. masses -- 3.4623 10.5312 4.6658 Frc consts -- 0.3220 1.0978 0.5069 IR Inten -- 21.9183 23.4747 29.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.17 -0.24 0.04 0.01 0.09 0.01 0.20 2 6 -0.07 -0.07 -0.01 -0.17 -0.04 0.02 -0.00 0.08 -0.16 3 6 -0.12 -0.02 -0.15 -0.19 -0.29 0.05 0.08 0.04 0.05 4 6 0.12 -0.06 0.19 -0.13 -0.26 -0.05 0.01 0.01 0.07 5 6 0.00 -0.00 -0.19 -0.09 -0.16 0.04 -0.14 0.09 -0.11 6 6 0.04 -0.00 -0.07 -0.03 0.16 0.08 0.03 0.00 0.31 7 17 0.01 0.05 0.01 0.24 0.28 -0.05 -0.01 -0.04 -0.04 8 1 -0.03 0.01 -0.26 -0.32 -0.28 0.10 -0.30 0.15 -0.46 9 1 0.31 -0.08 0.65 -0.15 -0.17 -0.12 -0.01 -0.06 0.04 10 1 -0.21 0.04 -0.28 -0.12 -0.34 0.06 0.08 0.03 -0.01 11 1 -0.09 -0.07 -0.06 -0.02 0.04 -0.04 -0.09 0.13 -0.45 12 1 -0.01 -0.17 0.13 -0.20 -0.03 0.03 -0.08 0.31 0.15 13 7 -0.06 0.03 0.04 0.04 -0.11 0.01 -0.03 -0.09 -0.07 14 8 0.06 0.02 0.02 -0.05 0.01 -0.07 -0.12 0.02 -0.12 15 8 -0.05 0.06 -0.05 0.17 -0.05 0.06 0.14 -0.06 0.04 10 11 12 A A A Frequencies -- 481.0043 598.9403 646.7341 Red. masses -- 3.6432 7.1008 5.4897 Frc consts -- 0.4966 1.5008 1.3528 IR Inten -- 3.1872 3.9193 41.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.02 0.26 0.11 -0.05 -0.09 -0.02 -0.06 2 6 -0.13 -0.07 -0.18 -0.09 0.33 0.07 -0.05 -0.18 -0.02 3 6 0.01 -0.08 0.19 -0.15 0.02 0.06 -0.03 -0.06 -0.00 4 6 0.02 0.03 -0.11 -0.27 -0.10 0.11 0.10 0.02 0.00 5 6 0.12 -0.04 -0.02 0.08 -0.31 -0.12 -0.03 0.09 -0.03 6 6 0.14 -0.08 0.09 0.18 -0.11 0.03 0.03 0.00 0.14 7 17 -0.02 0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.01 8 1 0.09 0.00 -0.18 0.17 -0.23 -0.27 -0.12 0.09 -0.15 9 1 -0.12 0.21 -0.47 -0.25 0.13 0.12 0.07 0.03 -0.06 10 1 -0.05 -0.04 0.24 0.11 -0.18 -0.10 -0.23 0.07 -0.09 11 1 -0.29 -0.02 -0.54 -0.17 0.31 0.04 -0.13 -0.13 -0.28 12 1 0.13 -0.02 0.09 0.05 0.03 -0.16 -0.58 0.06 -0.27 13 7 -0.07 0.02 0.10 0.09 0.14 -0.12 0.20 0.29 -0.27 14 8 0.09 0.05 0.05 -0.03 -0.02 0.06 0.02 -0.12 0.13 15 8 -0.09 0.10 -0.06 -0.07 -0.02 0.03 -0.06 -0.04 0.15 13 14 15 A A A Frequencies -- 701.7309 741.8703 774.9257 Red. masses -- 3.6972 2.7836 7.3841 Frc consts -- 1.0727 0.9026 2.6126 IR Inten -- 52.4197 17.6469 254.1661 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.14 0.10 0.05 -0.08 -0.16 -0.15 -0.04 -0.07 2 6 0.05 -0.10 -0.04 0.03 -0.11 -0.08 0.09 -0.05 0.08 3 6 0.09 0.08 0.07 0.02 0.10 -0.06 0.04 0.07 -0.03 4 6 -0.17 0.02 0.06 -0.14 0.03 0.04 -0.00 -0.00 0.08 5 6 -0.11 -0.00 0.12 -0.10 0.00 -0.02 -0.01 -0.01 -0.03 6 6 -0.14 -0.02 -0.18 0.02 -0.12 0.16 0.03 -0.14 0.09 7 17 0.05 0.06 0.00 0.03 0.05 -0.01 0.02 0.04 -0.00 8 1 -0.04 0.03 0.12 0.03 0.04 0.05 -0.06 0.09 -0.38 9 1 -0.31 -0.08 -0.27 -0.02 -0.16 0.35 -0.10 -0.02 -0.15 10 1 -0.03 0.14 -0.34 0.22 0.00 0.45 -0.12 0.16 -0.44 11 1 -0.32 -0.11 -0.52 0.08 -0.31 0.55 -0.10 -0.03 -0.25 12 1 0.10 -0.21 0.04 0.16 0.13 -0.09 0.16 -0.04 0.08 13 7 0.01 0.05 -0.06 -0.04 0.01 0.02 0.37 -0.05 0.15 14 8 -0.01 -0.02 0.01 0.04 -0.00 0.02 -0.20 0.25 0.09 15 8 -0.01 -0.02 0.01 -0.02 0.04 0.00 -0.15 -0.17 -0.24 16 17 18 A A A Frequencies -- 818.3043 905.8031 935.0311 Red. masses -- 2.1814 1.4413 3.9885 Frc consts -- 0.8606 0.6968 2.0545 IR Inten -- 54.5270 7.8490 24.5562 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.15 -0.07 -0.02 0.01 0.28 0.05 -0.21 2 6 -0.07 0.01 -0.11 0.04 0.02 0.05 -0.04 -0.05 0.09 3 6 -0.04 -0.05 0.01 0.06 0.04 0.03 -0.12 -0.18 0.05 4 6 -0.00 0.02 -0.11 -0.04 0.01 -0.05 0.06 -0.01 -0.01 5 6 -0.00 0.03 0.01 -0.03 -0.01 -0.12 -0.12 0.16 -0.03 6 6 -0.03 0.04 -0.05 0.03 -0.04 0.04 0.01 0.12 0.10 7 17 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.00 8 1 0.14 -0.08 0.48 0.34 -0.15 0.71 -0.10 -0.01 0.51 9 1 0.17 -0.03 0.31 0.09 -0.07 0.27 0.07 0.05 0.01 10 1 0.15 -0.14 0.62 0.02 0.05 -0.19 -0.36 -0.05 -0.34 11 1 0.06 -0.05 0.23 -0.09 0.10 -0.37 -0.22 -0.06 -0.13 12 1 0.10 0.05 0.17 -0.16 -0.09 -0.03 0.33 0.04 -0.18 13 7 0.12 0.03 -0.03 -0.01 -0.01 0.01 -0.01 -0.04 0.05 14 8 -0.06 0.05 0.03 0.01 -0.01 -0.01 0.00 0.06 0.02 15 8 -0.03 -0.07 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 19 20 21 A A A Frequencies -- 1014.1771 1033.5769 1050.9177 Red. masses -- 1.4100 2.2282 1.8007 Frc consts -- 0.8545 1.4025 1.1717 IR Inten -- 4.0853 2.3523 11.8670 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.04 0.02 -0.05 -0.01 0.01 -0.08 -0.02 2 6 0.00 0.05 0.10 -0.09 0.06 -0.01 -0.04 0.11 -0.03 3 6 -0.02 0.03 -0.09 0.03 0.18 0.04 0.04 -0.04 0.09 4 6 0.03 -0.02 -0.06 0.18 -0.08 -0.03 0.00 0.00 -0.14 5 6 -0.02 0.02 0.06 -0.06 -0.12 -0.04 -0.01 0.05 0.08 6 6 -0.01 -0.01 0.01 -0.04 0.02 0.03 -0.02 -0.09 0.01 7 17 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 8 1 -0.20 0.02 -0.19 -0.37 -0.36 0.24 -0.12 0.13 -0.27 9 1 0.11 -0.14 0.14 0.06 -0.16 -0.34 0.27 -0.23 0.52 10 1 0.26 -0.12 0.53 -0.16 0.33 0.01 -0.09 0.00 -0.52 11 1 -0.29 0.12 -0.50 -0.33 -0.16 0.36 0.07 0.07 0.26 12 1 -0.17 -0.27 -0.15 -0.02 -0.11 -0.04 -0.10 -0.23 -0.08 13 7 -0.01 -0.01 0.02 0.01 0.01 -0.00 0.00 0.01 -0.00 14 8 0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 15 8 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1053.4572 1100.9896 1138.0504 Red. masses -- 1.9897 1.9853 1.5500 Frc consts -- 1.3010 1.4179 1.1828 IR Inten -- 13.8765 89.6527 78.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.00 -0.01 0.04 0.01 -0.07 -0.06 -0.01 2 6 0.03 -0.14 0.03 0.01 0.02 0.08 -0.00 0.01 0.00 3 6 0.01 0.07 0.05 -0.05 -0.01 -0.00 0.03 0.01 -0.01 4 6 -0.06 0.03 -0.10 0.09 -0.00 -0.04 -0.04 -0.02 0.01 5 6 0.05 -0.13 0.03 -0.02 0.01 0.00 0.00 0.03 -0.00 6 6 0.02 0.12 -0.00 -0.09 -0.20 0.00 0.09 0.12 0.03 7 17 -0.01 -0.02 -0.00 0.02 0.03 -0.00 -0.01 -0.02 0.00 8 1 -0.23 -0.15 -0.27 0.10 0.06 -0.01 -0.13 -0.02 0.01 9 1 0.23 -0.01 0.59 0.10 0.00 -0.02 -0.04 -0.10 0.02 10 1 -0.23 0.24 -0.02 -0.15 0.06 0.12 0.19 -0.12 -0.10 11 1 -0.19 -0.16 -0.22 -0.10 0.06 -0.17 -0.08 -0.03 0.03 12 1 0.15 0.32 0.09 0.72 0.38 0.37 0.71 -0.52 0.29 13 7 -0.00 -0.01 0.00 0.02 0.03 -0.04 0.03 0.04 -0.04 14 8 -0.01 0.00 -0.01 -0.02 -0.06 -0.06 -0.02 -0.04 -0.03 15 8 0.01 -0.01 -0.00 -0.01 0.04 0.04 -0.02 0.02 0.02 25 26 27 A A A Frequencies -- 1202.1095 1210.2533 1319.4680 Red. masses -- 1.1982 1.1191 1.4364 Frc consts -- 1.0201 0.9657 1.4734 IR Inten -- 11.8330 12.2121 26.3518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 -0.04 -0.00 -0.02 -0.11 -0.01 2 6 0.05 0.01 -0.03 -0.00 0.02 0.01 -0.02 0.02 0.03 3 6 -0.03 -0.01 0.01 0.03 -0.03 -0.02 -0.02 0.01 0.01 4 6 0.01 0.06 0.01 0.02 0.06 0.00 -0.02 0.02 0.01 5 6 -0.04 -0.06 0.00 -0.01 -0.03 -0.00 -0.00 0.05 0.01 6 6 -0.02 -0.02 0.02 -0.03 -0.01 0.00 0.12 -0.01 -0.07 7 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 8 1 -0.30 -0.20 0.07 -0.24 -0.16 0.07 -0.52 -0.23 0.18 9 1 0.06 0.45 0.07 0.08 0.63 0.09 -0.07 -0.32 -0.04 10 1 -0.25 0.16 0.14 0.42 -0.33 -0.23 0.03 -0.03 -0.03 11 1 0.55 0.26 -0.14 -0.29 -0.14 0.08 0.28 0.20 -0.11 12 1 0.06 -0.36 -0.03 -0.02 0.22 0.02 -0.01 0.60 0.06 13 7 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1360.5636 1398.8487 1447.3921 Red. masses -- 5.1346 3.0774 1.7696 Frc consts -- 5.6001 3.5479 2.1843 IR Inten -- 227.7314 20.2406 38.5917 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.11 0.05 -0.01 0.28 0.05 0.06 -0.00 -0.02 2 6 0.04 -0.02 -0.05 -0.11 -0.11 0.01 -0.10 -0.09 0.02 3 6 -0.00 -0.04 -0.01 0.04 0.00 -0.01 -0.07 0.10 0.05 4 6 -0.03 0.01 0.02 0.02 0.10 0.01 0.06 0.03 -0.02 5 6 -0.02 0.06 0.02 -0.05 0.02 0.02 0.01 -0.05 -0.02 6 6 0.10 -0.06 -0.05 0.10 -0.19 -0.05 -0.08 0.04 0.04 7 17 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 8 1 -0.40 -0.14 0.14 -0.47 -0.21 0.14 0.20 0.04 -0.07 9 1 -0.04 -0.00 0.01 -0.03 -0.27 -0.04 0.04 -0.23 -0.06 10 1 -0.13 0.04 0.07 0.31 -0.20 -0.15 0.54 -0.35 -0.28 11 1 -0.29 -0.25 0.14 -0.00 -0.06 0.00 0.51 0.23 -0.15 12 1 -0.46 -0.22 -0.21 0.08 -0.53 0.01 -0.01 0.01 -0.05 13 7 0.23 -0.10 0.15 -0.07 0.02 -0.03 0.05 -0.01 0.03 14 8 -0.09 -0.15 -0.22 0.01 0.03 0.04 -0.02 -0.03 -0.04 15 8 -0.14 0.24 0.09 0.05 -0.07 -0.02 -0.03 0.04 0.01 31 32 33 A A A Frequencies -- 1488.4826 1559.9274 1648.5524 Red. masses -- 4.8175 3.0273 5.4335 Frc consts -- 6.2887 4.3402 8.7003 IR Inten -- 382.9000 11.9743 115.1578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.04 -0.01 0.06 0.01 -0.03 2 6 0.19 -0.02 -0.08 0.07 0.06 -0.02 -0.33 -0.04 0.12 3 6 -0.20 0.12 0.10 -0.00 -0.15 -0.03 0.34 -0.06 -0.14 4 6 -0.08 -0.19 -0.01 0.00 0.30 0.06 -0.13 -0.07 0.04 5 6 0.32 0.20 -0.09 0.11 -0.11 -0.07 0.23 0.09 -0.08 6 6 -0.18 -0.07 0.06 -0.14 0.04 0.07 -0.17 -0.00 0.07 7 17 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.61 -0.33 0.19 -0.14 -0.28 0.00 -0.27 -0.19 0.07 9 1 -0.06 -0.02 0.03 -0.13 -0.77 -0.11 -0.12 0.22 0.10 10 1 0.15 -0.16 -0.08 -0.12 -0.09 0.03 -0.21 0.40 0.15 11 1 -0.07 -0.19 -0.02 -0.23 -0.11 0.07 0.26 0.33 -0.03 12 1 -0.03 -0.20 -0.03 0.01 -0.07 -0.01 0.07 0.04 -0.01 13 7 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.02 14 8 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 15 8 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1770.8883 3081.1930 3216.8647 Red. masses -- 13.9867 1.0831 1.0913 Frc consts -- 25.8434 6.0581 6.6538 IR Inten -- 234.1615 33.8028 1.3378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.03 0.01 -0.07 0.00 0.00 -0.00 2 6 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 3 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 4 6 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.08 0.00 0.03 5 6 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 6 6 0.04 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.04 0.02 -0.01 -0.00 0.00 -0.00 -0.08 0.18 0.06 9 1 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.87 -0.04 -0.37 10 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.12 -0.17 0.01 11 1 -0.07 -0.02 0.02 0.01 -0.01 -0.00 -0.04 0.09 0.03 12 1 -0.16 0.09 -0.06 -0.41 -0.09 0.91 -0.00 -0.00 0.00 13 7 -0.08 0.63 0.51 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.09 -0.23 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.16 -0.30 -0.14 0.00 -0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3229.4586 3239.0232 3243.6521 Red. masses -- 1.0903 1.0945 1.0982 Frc consts -- 6.7000 6.7655 6.8079 IR Inten -- 10.0938 12.0232 6.5223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.03 -0.07 -0.02 0.01 -0.01 -0.00 0.02 -0.03 -0.01 3 6 0.02 0.03 -0.00 -0.01 -0.02 0.00 -0.05 -0.06 0.01 4 6 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 5 6 -0.00 0.00 0.00 0.03 -0.07 -0.03 -0.01 0.02 0.01 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 0.03 -0.05 -0.02 -0.37 0.82 0.29 0.09 -0.21 -0.07 9 1 -0.16 0.01 0.07 -0.15 0.00 0.06 0.18 -0.01 -0.08 10 1 -0.23 -0.33 0.03 0.14 0.19 -0.02 0.50 0.69 -0.06 11 1 -0.35 0.78 0.26 -0.06 0.12 0.04 -0.16 0.36 0.12 12 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 13 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Molecular mass: 158.00088 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1353.060684 1413.593548 2467.968133 X 0.983034 0.182712 -0.016152 Y -0.182490 0.983104 0.014297 Z 0.018491 -0.011107 0.999767 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06401 0.06127 0.03510 Rotational constants (GHZ): 1.33382 1.27670 0.73127 Zero-point vibrational energy 273194.7 (Joules/Mol) 65.29509 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.98 107.75 228.64 261.42 378.40 (Kelvin) 414.22 571.62 605.19 617.85 692.06 861.74 930.51 1009.63 1067.39 1114.95 1177.36 1303.25 1345.30 1459.17 1487.09 1512.04 1515.69 1584.08 1637.40 1729.57 1741.28 1898.42 1957.55 2012.63 2082.47 2141.59 2244.39 2371.90 2547.91 4433.15 4628.35 4646.47 4660.23 4666.89 Zero-point correction= 0.104054 (Hartree/Particle) Thermal correction to Energy= 0.112770 Thermal correction to Enthalpy= 0.113714 Thermal correction to Gibbs Free Energy= 0.069032 Sum of electronic and zero-point Energies= -896.509071 Sum of electronic and thermal Energies= -896.500355 Sum of electronic and thermal Enthalpies= -896.499411 Sum of electronic and thermal Free Energies= -896.544093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.764 31.453 94.041 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 29.936 Vibrational 68.987 25.491 23.024 Vibration 1 0.595 1.978 4.872 Vibration 2 0.599 1.966 4.021 Vibration 3 0.621 1.893 2.563 Vibration 4 0.630 1.865 2.311 Vibration 5 0.670 1.741 1.642 Vibration 6 0.685 1.696 1.486 Vibration 7 0.764 1.476 0.973 Vibration 8 0.783 1.425 0.890 Vibration 9 0.791 1.406 0.861 Vibration 10 0.837 1.292 0.707 Vibration 11 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.176826D-31 -31.752454 -73.112726 Total V=0 0.128583D+17 16.109183 37.092765 Vib (Bot) 0.291251D-45 -45.535733 -104.849900 Vib (Bot) 1 0.425068D+01 0.628459 1.447080 Vib (Bot) 2 0.275206D+01 0.439658 1.012350 Vib (Bot) 3 0.127259D+01 0.104688 0.241052 Vib (Bot) 4 0.110477D+01 0.043271 0.099636 Vib (Bot) 5 0.737432D+00 -0.132278 -0.304582 Vib (Bot) 6 0.665001D+00 -0.177178 -0.407966 Vib (Bot) 7 0.449505D+00 -0.347265 -0.799608 Vib (Bot) 8 0.417247D+00 -0.379606 -0.874076 Vib (Bot) 9 0.405924D+00 -0.391556 -0.901590 Vib (Bot) 10 0.347403D+00 -0.459167 -1.057271 Vib (Bot) 11 0.249578D+00 -0.602794 -1.387985 Vib (V=0) 0.211789D+03 2.325904 5.355591 Vib (V=0) 1 0.477999D+01 0.679427 1.564439 Vib (V=0) 2 0.329711D+01 0.518134 1.193047 Vib (V=0) 3 0.186729D+01 0.271212 0.624488 Vib (V=0) 4 0.171265D+01 0.233668 0.538041 Vib (V=0) 5 0.139096D+01 0.143314 0.329992 Vib (V=0) 6 0.133200D+01 0.124505 0.286683 Vib (V=0) 7 0.117235D+01 0.069057 0.159011 Vib (V=0) 8 0.115123D+01 0.061161 0.140827 Vib (V=0) 9 0.114403D+01 0.058437 0.134557 Vib (V=0) 10 0.110884D+01 0.044870 0.103316 Vib (V=0) 11 0.105883D+01 0.024826 0.057163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780626D+08 7.892443 18.173022 Rotational 0.777743D+06 5.890836 13.564152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033798 0.000004491 -0.000024087 2 6 -0.000001591 0.000001482 0.000019769 3 6 -0.000004537 0.000003353 -0.000007719 4 6 0.000011214 0.000003720 0.000009951 5 6 -0.000005138 0.000004292 -0.000010379 6 6 0.000008915 -0.000006254 -0.000012665 7 17 0.000010994 -0.000002249 0.000005946 8 1 -0.000000774 -0.000000127 0.000005522 9 1 -0.000008170 -0.000003967 -0.000006103 10 1 -0.000002753 0.000002431 0.000000843 11 1 0.000003740 -0.000004327 0.000001269 12 1 0.000004308 0.000003886 -0.000000765 13 7 0.000044344 -0.000017087 0.000018323 14 8 -0.000004045 0.000011868 -0.000009824 15 8 -0.000022709 -0.000001512 0.000009917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044344 RMS 0.000012255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024834 RMS 0.000007414 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00210 0.00307 0.01229 0.01328 0.01971 Eigenvalues --- 0.02185 0.02290 0.02536 0.02845 0.03200 Eigenvalues --- 0.04425 0.05800 0.07618 0.08743 0.11339 Eigenvalues --- 0.11617 0.12459 0.12836 0.15861 0.17063 Eigenvalues --- 0.17550 0.18809 0.20174 0.24633 0.27130 Eigenvalues --- 0.30217 0.31687 0.33821 0.34525 0.36481 Eigenvalues --- 0.36767 0.36878 0.36951 0.37544 0.42288 Eigenvalues --- 0.46219 0.53880 0.68239 0.86344 Angle between quadratic step and forces= 68.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031681 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79481 0.00002 0.00000 0.00011 0.00011 2.79492 R2 2.80408 0.00002 0.00000 0.00009 0.00009 2.80418 R3 2.07395 -0.00000 0.00000 -0.00003 -0.00003 2.07392 R4 3.15113 -0.00002 0.00000 -0.00032 -0.00032 3.15081 R5 2.57671 -0.00001 0.00000 -0.00003 -0.00003 2.57668 R6 2.05253 -0.00000 0.00000 -0.00001 -0.00001 2.05252 R7 2.68361 -0.00000 0.00000 0.00000 0.00000 2.68362 R8 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R9 2.65225 0.00000 0.00000 0.00000 0.00000 2.65225 R10 2.05500 -0.00001 0.00000 -0.00003 -0.00003 2.05497 R11 2.60930 -0.00000 0.00000 -0.00001 -0.00001 2.60929 R12 2.05001 -0.00000 0.00000 -0.00001 -0.00001 2.05000 R13 3.20181 -0.00001 0.00000 -0.00004 -0.00004 3.20177 R14 2.27385 0.00001 0.00000 0.00004 0.00004 2.27389 R15 2.27852 0.00002 0.00000 0.00005 0.00005 2.27857 A1 2.03414 -0.00000 0.00000 -0.00006 -0.00006 2.03408 A2 1.94476 0.00000 0.00000 0.00007 0.00007 1.94483 A3 1.83942 -0.00002 0.00000 -0.00013 -0.00013 1.83929 A4 1.93342 -0.00000 0.00000 0.00002 0.00002 1.93344 A5 1.96057 0.00001 0.00000 -0.00003 -0.00003 1.96054 A6 1.72511 0.00000 0.00000 0.00016 0.00016 1.72527 A7 2.11439 -0.00000 0.00000 0.00002 0.00002 2.11440 A8 2.03798 0.00000 0.00000 -0.00001 -0.00001 2.03797 A9 2.13047 -0.00000 0.00000 -0.00002 -0.00002 2.13045 A10 2.08252 0.00000 0.00000 0.00002 0.00002 2.08253 A11 2.11033 -0.00000 0.00000 -0.00003 -0.00003 2.11031 A12 2.09014 0.00000 0.00000 0.00001 0.00001 2.09015 A13 2.14737 0.00000 0.00000 -0.00001 -0.00001 2.14736 A14 2.07317 0.00000 0.00000 0.00002 0.00002 2.07318 A15 2.06264 -0.00000 0.00000 -0.00001 -0.00001 2.06264 A16 2.08089 0.00001 0.00000 0.00003 0.00003 2.08091 A17 2.10236 -0.00001 0.00000 -0.00005 -0.00005 2.10231 A18 2.09986 0.00000 0.00000 0.00002 0.00002 2.09988 A19 2.10652 -0.00001 0.00000 0.00000 0.00000 2.10653 A20 2.06136 0.00002 0.00000 0.00005 0.00005 2.06141 A21 2.11522 -0.00001 0.00000 -0.00005 -0.00005 2.11517 A22 2.03710 0.00001 0.00000 0.00006 0.00006 2.03716 A23 1.96151 -0.00000 0.00000 0.00003 0.00003 1.96154 A24 2.28457 -0.00001 0.00000 -0.00008 -0.00008 2.28449 D1 0.01004 0.00000 0.00000 0.00041 0.00041 0.01046 D2 3.12364 0.00000 0.00000 0.00026 0.00026 3.12390 D3 2.25219 0.00000 0.00000 0.00045 0.00045 2.25264 D4 -0.91740 0.00000 0.00000 0.00030 0.00030 -0.91709 D5 -2.17715 -0.00000 0.00000 0.00060 0.00060 -2.17655 D6 0.93645 -0.00000 0.00000 0.00045 0.00045 0.93690 D7 -0.02872 -0.00000 0.00000 -0.00039 -0.00039 -0.02911 D8 3.09960 -0.00000 0.00000 -0.00031 -0.00031 3.09929 D9 -2.27634 -0.00000 0.00000 -0.00046 -0.00046 -2.27680 D10 0.85198 -0.00000 0.00000 -0.00038 -0.00038 0.85160 D11 2.09595 -0.00001 0.00000 -0.00065 -0.00065 2.09530 D12 -1.05892 -0.00001 0.00000 -0.00056 -0.00056 -1.05948 D13 2.13011 0.00000 0.00000 0.00027 0.00027 2.13037 D14 -1.01146 -0.00000 0.00000 0.00020 0.00020 -1.01126 D15 -0.10211 0.00000 0.00000 0.00046 0.00046 -0.10164 D16 3.03951 0.00000 0.00000 0.00040 0.00040 3.03991 D17 -2.14192 0.00000 0.00000 0.00037 0.00037 -2.14155 D18 0.99970 -0.00000 0.00000 0.00030 0.00030 1.00000 D19 0.01753 -0.00000 0.00000 -0.00022 -0.00022 0.01731 D20 3.13760 -0.00000 0.00000 -0.00019 -0.00019 3.13742 D21 -3.09456 -0.00000 0.00000 -0.00006 -0.00006 -3.09463 D22 0.02551 -0.00000 0.00000 -0.00003 -0.00003 0.02548 D23 -0.02924 0.00000 0.00000 -0.00002 -0.00002 -0.02926 D24 3.10775 0.00000 0.00000 0.00007 0.00007 3.10782 D25 3.13362 -0.00000 0.00000 -0.00005 -0.00005 3.13357 D26 -0.01257 0.00000 0.00000 0.00004 0.00004 -0.01253 D27 0.01049 0.00000 0.00000 0.00003 0.00003 0.01052 D28 -3.11730 0.00000 0.00000 0.00011 0.00011 -3.11718 D29 -3.12654 -0.00000 0.00000 -0.00005 -0.00005 -3.12659 D30 0.02887 -0.00000 0.00000 0.00002 0.00002 0.02889 D31 0.01889 -0.00000 0.00000 0.00018 0.00018 0.01907 D32 -3.10901 -0.00000 0.00000 0.00010 0.00010 -3.10892 D33 -3.13649 -0.00000 0.00000 0.00010 0.00010 -3.13639 D34 0.01879 -0.00000 0.00000 0.00002 0.00002 0.01881 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.205351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4839 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,13) 1.6675 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3635 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0862 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4201 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4035 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3808 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0848 -DE/DX = 0.0 ! ! R13 R(6,7) 1.6943 -DE/DX = 0.0 ! ! R14 R(13,14) 1.2033 -DE/DX = 0.0 ! ! R15 R(13,15) 1.2057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5476 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.4264 -DE/DX = 0.0 ! ! A3 A(2,1,13) 105.3912 -DE/DX = 0.0 ! ! A4 A(6,1,12) 110.777 -DE/DX = 0.0 ! ! A5 A(6,1,13) 112.3322 -DE/DX = 0.0 ! ! A6 A(12,1,13) 98.8417 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1454 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.7675 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.0669 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3194 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.9131 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.7561 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.035 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7836 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1808 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.226 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.4562 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.3131 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.695 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.1075 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.1931 -DE/DX = 0.0 ! ! A22 A(1,13,14) 116.7173 -DE/DX = 0.0 ! ! A23 A(1,13,15) 112.3865 -DE/DX = 0.0 ! ! A24 A(14,13,15) 130.8962 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.5755 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.9714 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 129.0411 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -52.5629 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -124.7413 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 53.6547 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.6454 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 177.594 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -130.4248 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 48.8147 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 120.089 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -60.6715 -DE/DX = 0.0 ! ! D13 D(2,1,13,14) 122.0461 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) -57.9525 -DE/DX = 0.0 ! ! D15 D(6,1,13,14) -5.8503 -DE/DX = 0.0 ! ! D16 D(6,1,13,15) 174.1511 -DE/DX = 0.0 ! ! D17 D(12,1,13,14) -122.7227 -DE/DX = 0.0 ! ! D18 D(12,1,13,15) 57.2787 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 1.0045 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 179.7715 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) -177.3055 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) 1.4615 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.6755 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 178.0611 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.543 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.7204 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.6009 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -178.6079 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -179.1373 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 1.654 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.0824 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -178.1334 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -179.7077 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 1.0766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.236306D+01 0.600629D+01 0.200348D+02 x 0.144555D+01 0.367423D+01 0.122559D+02 y -0.944736D+00 -0.240128D+01 -0.800980D+01 z 0.161304D+01 0.409993D+01 0.136759D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.913331D+02 0.135342D+02 0.150588D+02 aniso 0.669081D+02 0.991476D+01 0.110317D+02 xx 0.108456D+03 0.160716D+02 0.178821D+02 yx -0.582299D+01 -0.862878D+00 -0.960081D+00 yy 0.480014D+02 0.711308D+01 0.791437D+01 zx 0.323085D+01 0.478763D+00 0.532696D+00 zy -0.436236D+01 -0.646435D+00 -0.719256D+00 zz 0.117541D+03 0.174178D+02 0.193799D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00175293 -0.21051417 0.15153256 6 -1.69410530 0.96068080 2.04235162 6 -0.75030585 2.09072260 4.15698628 6 1.90636556 2.17725998 4.52627158 6 3.63721756 1.08940102 2.83655328 6 2.74710679 -0.10753980 0.69564470 17 4.74638873 -1.52922807 -1.36184190 1 5.64993532 1.16544678 3.21828477 1 2.64368301 3.13523996 6.18809128 1 -1.99771715 2.95365324 5.53575041 1 -3.70536364 0.91792675 1.63503709 1 -0.59112077 -2.14800902 -0.29570645 7 -0.73214459 1.16272238 -2.58897247 8 0.95376611 2.23090128 -3.67851844 8 -2.92783993 0.89505587 -3.13570955 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.236306D+01 0.600629D+01 0.200348D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.236306D+01 0.600629D+01 0.200348D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.913331D+02 0.135342D+02 0.150588D+02 aniso 0.669081D+02 0.991476D+01 0.110317D+02 xx 0.106965D+03 0.158505D+02 0.176361D+02 yx -0.115164D+02 -0.170655D+01 -0.189879D+01 yy 0.560803D+02 0.831025D+01 0.924640D+01 zx 0.181392D-01 0.268795D-02 0.299075D-02 zy 0.205806D+02 0.304973D+01 0.339328D+01 zz 0.110954D+03 0.164417D+02 0.182939D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C6H5Cl1N1O2(1+)\BESSELMAN\29 -Nov-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C6H5O2NCl(+1) ortho arenium nitration of chlorobenzene\\1 ,1\C,0.0321400281,-0.1330105157,0.0107672554\C,0.0379252484,-0.1023074 703,1.4893858262\C,1.1977409018,0.0640973219,2.1867862224\C,2.41712680 98,0.2317537317,1.4784865158\C,2.498692604,0.201377085,0.0776773438\C, 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THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 19 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 35.7 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 29 17:24:13 2020.