Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567440/Gau-3163.inp" -scrdir="/scratch/webmo-5066/567440/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3164. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %MEM=12GB ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C8H6O3 piperonal ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 1 B8 2 A7 3 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 O 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 H 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.43254 B2 1.37388 B3 1.37579 B4 1.4088 B5 1.40015 B6 1.40136 B7 1.39623 B8 1.4366 B9 1.0841 B10 1.08661 B11 1.47604 B12 1.22018 B13 1.1092 B14 1.08466 B15 1.09547 B16 1.08712 A1 104.20599 A2 128.35582 A3 116.1566 A4 121.62994 A5 121.37652 A6 122.22263 A7 107.36984 A8 121.38528 A9 119.60766 A10 118.69582 A11 124.63742 A12 114.80786 A13 123.13117 A14 109.25098 A15 109.39604 D1 -168.72961 D2 -177.18835 D3 0.48954 D4 -0.15196 D5 -0.34036 D6 -22.54453 D7 -179.44157 D8 179.42087 D9 179.98454 D10 -179.67387 D11 0.38478 D12 179.40765 D13 95.43609 D14 -141.04926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4325 estimate D2E/DX2 ! ! R2 R(1,9) 1.4366 estimate D2E/DX2 ! ! R3 R(1,16) 1.0955 estimate D2E/DX2 ! ! R4 R(1,17) 1.0871 estimate D2E/DX2 ! ! R5 R(2,3) 1.3739 estimate D2E/DX2 ! ! R6 R(3,4) 1.3758 estimate D2E/DX2 ! ! R7 R(3,8) 1.3962 estimate D2E/DX2 ! ! R8 R(4,5) 1.4088 estimate D2E/DX2 ! ! R9 R(4,15) 1.0847 estimate D2E/DX2 ! ! R10 R(5,6) 1.4002 estimate D2E/DX2 ! ! R11 R(5,12) 1.476 estimate D2E/DX2 ! ! R12 R(6,7) 1.4014 estimate D2E/DX2 ! ! R13 R(6,11) 1.0866 estimate D2E/DX2 ! ! R14 R(7,8) 1.3816 estimate D2E/DX2 ! ! R15 R(7,10) 1.0841 estimate D2E/DX2 ! ! R16 R(8,9) 1.3711 estimate D2E/DX2 ! ! R17 R(12,13) 1.2202 estimate D2E/DX2 ! ! R18 R(12,14) 1.1092 estimate D2E/DX2 ! ! A1 A(2,1,9) 107.3698 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.251 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.396 estimate D2E/DX2 ! ! A4 A(9,1,16) 108.9237 estimate D2E/DX2 ! ! A5 A(9,1,17) 109.2976 estimate D2E/DX2 ! ! A6 A(16,1,17) 112.4698 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.206 estimate D2E/DX2 ! ! A8 A(2,3,4) 128.3558 estimate D2E/DX2 ! ! A9 A(2,3,8) 109.3606 estimate D2E/DX2 ! ! A10 A(4,3,8) 122.2226 estimate D2E/DX2 ! ! A11 A(3,4,5) 116.1566 estimate D2E/DX2 ! ! A12 A(3,4,15) 123.1312 estimate D2E/DX2 ! ! A13 A(5,4,15) 120.7117 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.6299 estimate D2E/DX2 ! ! A15 A(4,5,12) 119.6741 estimate D2E/DX2 ! ! A16 A(6,5,12) 118.6958 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.3765 estimate D2E/DX2 ! ! A18 A(5,6,11) 119.0154 estimate D2E/DX2 ! ! A19 A(7,6,11) 119.6077 estimate D2E/DX2 ! ! A20 A(6,7,8) 116.2865 estimate D2E/DX2 ! ! A21 A(6,7,10) 122.3282 estimate D2E/DX2 ! ! A22 A(8,7,10) 121.3853 estimate D2E/DX2 ! ! A23 A(3,8,7) 122.3248 estimate D2E/DX2 ! ! A24 A(3,8,9) 109.6105 estimate D2E/DX2 ! ! A25 A(7,8,9) 128.0077 estimate D2E/DX2 ! ! A26 A(1,9,8) 104.1078 estimate D2E/DX2 ! ! A27 A(5,12,13) 124.6374 estimate D2E/DX2 ! ! A28 A(5,12,14) 114.8079 estimate D2E/DX2 ! ! A29 A(13,12,14) 120.5547 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -22.5445 estimate D2E/DX2 ! ! D2 D(16,1,2,3) 95.4361 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -141.0493 estimate D2E/DX2 ! ! D4 D(2,1,9,8) 22.3929 estimate D2E/DX2 ! ! D5 D(16,1,9,8) -95.7999 estimate D2E/DX2 ! ! D6 D(17,1,9,8) 140.9612 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -168.7296 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 14.0965 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -177.1884 estimate D2E/DX2 ! ! D10 D(2,3,4,15) 2.5597 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -0.3404 estimate D2E/DX2 ! ! D12 D(8,3,4,15) 179.4076 estimate D2E/DX2 ! ! D13 D(2,3,8,7) 177.2209 estimate D2E/DX2 ! ! D14 D(2,3,8,9) -0.2367 estimate D2E/DX2 ! ! D15 D(4,3,8,7) -0.1597 estimate D2E/DX2 ! ! D16 D(4,3,8,9) -177.6172 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.4895 estimate D2E/DX2 ! ! D18 D(3,4,5,12) -179.6483 estimate D2E/DX2 ! ! D19 D(15,4,5,6) -179.265 estimate D2E/DX2 ! ! D20 D(15,4,5,12) 0.5972 estimate D2E/DX2 ! ! D21 D(4,5,6,7) -0.152 estimate D2E/DX2 ! ! D22 D(4,5,6,11) -179.9175 estimate D2E/DX2 ! ! D23 D(12,5,6,7) 179.9845 estimate D2E/DX2 ! ! D24 D(12,5,6,11) 0.219 estimate D2E/DX2 ! ! D25 D(4,5,12,13) 0.4599 estimate D2E/DX2 ! ! D26 D(4,5,12,14) -179.4814 estimate D2E/DX2 ! ! D27 D(6,5,12,13) -179.6739 estimate D2E/DX2 ! ! D28 D(6,5,12,14) 0.3848 estimate D2E/DX2 ! ! D29 D(5,6,7,8) -0.3433 estimate D2E/DX2 ! ! D30 D(5,6,7,10) 179.597 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 179.4209 estimate D2E/DX2 ! ! D32 D(11,6,7,10) -0.6388 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 0.4994 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 177.4594 estimate D2E/DX2 ! ! D35 D(10,7,8,3) -179.4416 estimate D2E/DX2 ! ! D36 D(10,7,8,9) -2.4816 estimate D2E/DX2 ! ! D37 D(3,8,9,1) -13.6865 estimate D2E/DX2 ! ! D38 D(7,8,9,1) 169.0404 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.432537 3 6 0 1.331862 0.000000 1.769698 4 6 0 1.899835 -0.210850 3.004905 5 6 0 3.302004 -0.092021 3.072160 6 6 0 4.066307 0.232762 1.944870 7 6 0 3.468601 0.451337 0.696360 8 6 0 2.094112 0.320830 0.644750 9 8 0 1.266312 0.525677 -0.428880 10 1 0 4.044676 0.709773 -0.184899 11 1 0 5.145408 0.312062 2.044720 12 6 0 3.993002 -0.310143 4.358097 13 8 0 3.436222 -0.602450 5.403756 14 1 0 5.094784 -0.187543 4.321045 15 1 0 1.321192 -0.451539 3.890190 16 1 0 -0.097977 -1.029563 -0.361184 17 1 0 -0.797455 0.644632 -0.361028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432537 0.000000 3 C 2.214879 1.373875 0.000000 4 C 3.561359 2.475110 1.375786 0.000000 5 C 4.511083 3.687826 2.363543 1.408802 0.000000 6 C 4.513485 4.105060 2.749919 2.452360 1.400152 7 C 3.566485 3.574473 2.433396 2.868605 2.442830 8 C 2.214484 2.260276 1.396233 2.427089 2.742585 9 O 1.436600 2.311873 2.261500 3.568572 4.096691 10 H 4.110641 4.413534 3.418127 3.952561 3.435530 11 H 5.545583 5.191086 3.836164 3.424783 2.148733 12 C 5.918891 4.959753 3.725274 2.494462 1.476038 13 O 6.432041 5.285939 4.242365 2.875470 2.390584 14 H 6.683070 5.859648 4.550179 3.455499 2.186984 15 H 4.133160 2.826569 2.168060 1.084660 2.173026 16 H 1.095469 2.070516 2.764977 3.999011 4.922063 17 H 1.087118 2.066001 3.080509 4.397354 5.397685 6 7 8 9 10 6 C 0.000000 7 C 1.401358 0.000000 8 C 2.363815 1.381635 0.000000 9 O 3.682453 2.474221 1.371094 0.000000 10 H 2.182641 1.084098 2.155062 2.795126 0.000000 11 H 1.086609 2.156190 3.357142 4.605618 2.518131 12 C 2.474628 3.776660 4.218158 5.572126 4.656362 13 O 3.613652 4.824012 5.030094 6.324621 5.772799 14 H 2.623095 4.023802 4.772591 6.142286 4.712901 15 H 3.433393 3.953112 3.424447 4.428581 5.037098 16 H 4.924693 4.003991 2.764185 2.069937 4.496436 17 H 5.398424 4.399394 3.078571 2.068306 4.845772 11 12 13 14 15 11 H 0.000000 12 C 2.658363 0.000000 13 O 3.878244 1.220185 0.000000 14 H 2.331056 1.109201 2.023670 0.000000 15 H 4.314333 2.716155 2.605189 3.807273 0.000000 16 H 5.922957 6.286914 6.775509 7.042516 4.519107 17 H 6.419957 6.791923 7.260301 7.571843 4.874742 16 17 16 H 0.000000 17 H 1.814442 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.882317 -0.686054 0.178808 2 8 0 1.732380 -1.485269 -0.122959 3 6 0 0.679673 -0.606410 -0.039604 4 6 0 -0.667317 -0.886227 -0.029303 5 6 0 -1.532279 0.225292 0.003714 6 6 0 -1.042359 1.536889 0.014517 7 6 0 0.333573 1.801983 -0.003927 8 6 0 1.168507 0.701380 -0.025696 9 8 0 2.537739 0.681603 -0.094323 10 1 0 0.729617 2.811149 -0.002368 11 1 0 -1.747897 2.362844 0.041590 12 6 0 -2.992988 0.014152 0.024647 13 8 0 -3.535856 -1.078617 0.023572 14 1 0 -3.597442 0.944039 0.041159 15 1 0 -1.063238 -1.895849 -0.049234 16 1 0 3.122616 -0.786185 1.242896 17 1 0 3.707481 -0.983765 -0.463297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8597977 0.7517821 0.5989498 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.2782817998 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.77D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -534.094044110 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0060 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68863 -19.68397 -19.62326 -10.67493 -10.63202 Alpha occ. eigenvalues -- -10.62901 -10.62283 -10.57166 -10.56962 -10.56757 Alpha occ. eigenvalues -- -10.56548 -1.26985 -1.17498 -1.16480 -0.98751 Alpha occ. eigenvalues -- -0.88631 -0.87223 -0.79675 -0.74541 -0.72828 Alpha occ. eigenvalues -- -0.67759 -0.62760 -0.62147 -0.61036 -0.57609 Alpha occ. eigenvalues -- -0.53757 -0.53218 -0.52072 -0.49401 -0.49256 Alpha occ. eigenvalues -- -0.49140 -0.47467 -0.46423 -0.45625 -0.43070 Alpha occ. eigenvalues -- -0.39895 -0.33639 -0.32382 -0.28747 Alpha virt. eigenvalues -- -0.03301 0.00947 0.07362 0.07641 0.07708 Alpha virt. eigenvalues -- 0.10003 0.11494 0.11981 0.12279 0.13509 Alpha virt. eigenvalues -- 0.15568 0.19322 0.19381 0.21805 0.23064 Alpha virt. eigenvalues -- 0.25829 0.26829 0.28896 0.30251 0.31322 Alpha virt. eigenvalues -- 0.32001 0.32951 0.33975 0.34756 0.35156 Alpha virt. eigenvalues -- 0.36266 0.37981 0.38324 0.38603 0.39488 Alpha virt. eigenvalues -- 0.41524 0.41979 0.42991 0.43446 0.43870 Alpha virt. eigenvalues -- 0.44121 0.45990 0.46387 0.46625 0.47828 Alpha virt. eigenvalues -- 0.49000 0.49294 0.51091 0.52332 0.52386 Alpha virt. eigenvalues -- 0.54506 0.55460 0.56587 0.58397 0.60092 Alpha virt. eigenvalues -- 0.60985 0.62111 0.64401 0.65656 0.66686 Alpha virt. eigenvalues -- 0.67348 0.68165 0.70333 0.71000 0.72819 Alpha virt. eigenvalues -- 0.74313 0.75543 0.77259 0.78365 0.79214 Alpha virt. eigenvalues -- 0.80263 0.81878 0.83416 0.84015 0.85992 Alpha virt. eigenvalues -- 0.86537 0.88923 0.89600 0.89846 0.90671 Alpha virt. eigenvalues -- 0.91367 0.93199 0.95803 0.97503 0.98685 Alpha virt. eigenvalues -- 1.00080 1.00873 1.02412 1.04203 1.05980 Alpha virt. eigenvalues -- 1.07373 1.08711 1.09635 1.10533 1.10861 Alpha virt. eigenvalues -- 1.13407 1.15062 1.15371 1.17036 1.19117 Alpha virt. eigenvalues -- 1.20734 1.22062 1.25167 1.26521 1.27362 Alpha virt. eigenvalues -- 1.28726 1.29339 1.30453 1.31018 1.32225 Alpha virt. eigenvalues -- 1.34513 1.35186 1.36265 1.39489 1.40771 Alpha virt. eigenvalues -- 1.42317 1.43563 1.44585 1.48163 1.49310 Alpha virt. eigenvalues -- 1.50392 1.52359 1.56510 1.58046 1.59596 Alpha virt. eigenvalues -- 1.64076 1.69524 1.72941 1.74511 1.76360 Alpha virt. eigenvalues -- 1.77263 1.78668 1.83970 1.87770 1.91591 Alpha virt. eigenvalues -- 1.92999 1.94548 1.96360 1.98236 1.99484 Alpha virt. eigenvalues -- 2.03537 2.04215 2.04767 2.08437 2.09132 Alpha virt. eigenvalues -- 2.12563 2.14784 2.18445 2.19724 2.21272 Alpha virt. eigenvalues -- 2.24619 2.25401 2.26967 2.28459 2.28880 Alpha virt. eigenvalues -- 2.30109 2.31428 2.33940 2.35392 2.38751 Alpha virt. eigenvalues -- 2.39449 2.41037 2.43951 2.44776 2.46260 Alpha virt. eigenvalues -- 2.47910 2.51944 2.52483 2.54327 2.55565 Alpha virt. eigenvalues -- 2.56129 2.58748 2.64505 2.65111 2.65661 Alpha virt. eigenvalues -- 2.66993 2.68748 2.69958 2.70793 2.71332 Alpha virt. eigenvalues -- 2.72823 2.75257 2.78663 2.79392 2.79868 Alpha virt. eigenvalues -- 2.81356 2.84725 2.85564 2.85930 2.88294 Alpha virt. eigenvalues -- 2.89129 2.90314 2.93057 2.94182 2.94310 Alpha virt. eigenvalues -- 2.94901 2.96864 2.98174 2.99324 3.00399 Alpha virt. eigenvalues -- 3.01040 3.01664 3.03474 3.04513 3.05094 Alpha virt. eigenvalues -- 3.07208 3.07771 3.08787 3.09350 3.10262 Alpha virt. eigenvalues -- 3.11449 3.11948 3.14052 3.15147 3.16779 Alpha virt. eigenvalues -- 3.17816 3.19767 3.20205 3.21202 3.22586 Alpha virt. eigenvalues -- 3.24748 3.25206 3.25938 3.27324 3.29241 Alpha virt. eigenvalues -- 3.31202 3.32216 3.33183 3.36141 3.38229 Alpha virt. eigenvalues -- 3.38597 3.39832 3.40336 3.41799 3.42820 Alpha virt. eigenvalues -- 3.43344 3.44233 3.46049 3.48438 3.49605 Alpha virt. eigenvalues -- 3.51705 3.52711 3.53032 3.54035 3.60392 Alpha virt. eigenvalues -- 3.61277 3.64090 3.64418 3.65653 3.66340 Alpha virt. eigenvalues -- 3.67479 3.68191 3.70409 3.71531 3.73767 Alpha virt. eigenvalues -- 3.75836 3.78485 3.81046 3.81942 3.84640 Alpha virt. eigenvalues -- 3.85199 3.86109 3.86827 3.88230 3.89674 Alpha virt. eigenvalues -- 3.94363 3.95841 3.96125 3.98427 3.99681 Alpha virt. eigenvalues -- 4.02743 4.03947 4.05261 4.08961 4.09982 Alpha virt. eigenvalues -- 4.11299 4.12782 4.14739 4.16216 4.16325 Alpha virt. eigenvalues -- 4.16947 4.20182 4.20309 4.22857 4.24431 Alpha virt. eigenvalues -- 4.26898 4.28653 4.30738 4.32655 4.33189 Alpha virt. eigenvalues -- 4.35287 4.39130 4.40559 4.43187 4.47563 Alpha virt. eigenvalues -- 4.50237 4.53949 4.57004 4.63854 4.65665 Alpha virt. eigenvalues -- 4.67963 4.68868 4.70722 4.72303 4.73201 Alpha virt. eigenvalues -- 4.77002 4.79493 4.82471 4.85609 4.86597 Alpha virt. eigenvalues -- 4.89176 4.92440 4.93764 4.96955 5.02837 Alpha virt. eigenvalues -- 5.04026 5.06733 5.09272 5.10269 5.13927 Alpha virt. eigenvalues -- 5.19616 5.23903 5.25025 5.31386 5.32796 Alpha virt. eigenvalues -- 5.34850 5.36545 5.43034 5.51809 5.53272 Alpha virt. eigenvalues -- 5.57250 5.61234 5.64133 5.68041 5.69649 Alpha virt. eigenvalues -- 5.70558 5.71346 5.75478 5.81509 5.82989 Alpha virt. eigenvalues -- 5.88278 5.89890 5.95740 6.07866 6.08326 Alpha virt. eigenvalues -- 6.11293 6.13117 6.17858 6.19657 6.29073 Alpha virt. eigenvalues -- 6.36947 6.37601 6.46784 6.47886 6.67927 Alpha virt. eigenvalues -- 6.71633 6.72551 6.77591 6.80582 6.82160 Alpha virt. eigenvalues -- 6.86648 6.92730 6.97058 7.03061 7.09461 Alpha virt. eigenvalues -- 7.11886 7.19537 7.22390 7.44998 8.33202 Alpha virt. eigenvalues -- 10.93126 11.04817 11.44912 11.66736 12.30771 Alpha virt. eigenvalues -- 12.64269 12.78044 13.32057 13.61409 15.21899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.551920 0.331623 -0.066404 0.007118 -0.000896 -0.000815 2 O 0.331623 7.803092 0.380903 -0.041725 0.002758 -0.000286 3 C -0.066404 0.380903 5.128655 0.351052 -0.085914 -0.042212 4 C 0.007118 -0.041725 0.351052 5.205274 0.259303 -0.076187 5 C -0.000896 0.002758 -0.085914 0.259303 5.914196 0.461915 6 C -0.000815 -0.000286 -0.042212 -0.076187 0.461915 4.978354 7 C 0.005590 0.008625 0.002150 -0.022607 -0.049568 0.459094 8 C -0.065736 -0.108398 0.292000 -0.004915 -0.050790 -0.036355 9 O 0.324408 -0.037311 -0.112942 0.010913 -0.001545 0.004286 10 H -0.000447 -0.000038 0.009862 -0.002684 0.006874 -0.042224 11 H 0.000017 0.000007 -0.001516 0.006717 -0.067009 0.424889 12 C -0.000008 -0.000079 0.016246 0.004972 0.028885 -0.028001 13 O -0.000001 -0.000001 0.005241 0.030205 -0.176321 0.003927 14 H -0.000002 0.000003 0.001078 0.022404 -0.191834 -0.005333 15 H -0.000498 0.001417 -0.028681 0.402339 -0.065140 0.005188 16 H 0.395428 -0.056905 0.006190 0.003903 -0.000192 -0.000312 17 H 0.406624 -0.027150 0.001879 -0.000910 0.000036 0.000083 7 8 9 10 11 12 1 C 0.005590 -0.065736 0.324408 -0.000447 0.000017 -0.000008 2 O 0.008625 -0.108398 -0.037311 -0.000038 0.000007 -0.000079 3 C 0.002150 0.292000 -0.112942 0.009862 -0.001516 0.016246 4 C -0.022607 -0.004915 0.010913 -0.002684 0.006717 0.004972 5 C -0.049568 -0.050790 -0.001545 0.006874 -0.067009 0.028885 6 C 0.459094 -0.036355 0.004286 -0.042224 0.424889 -0.028001 7 C 5.045434 0.381308 -0.044878 0.422864 -0.037966 0.002816 8 C 0.381308 5.064278 0.394296 -0.051926 0.008243 -0.002010 9 O -0.044878 0.394296 7.798310 0.001638 -0.000091 -0.000013 10 H 0.422864 -0.051926 0.001638 0.534792 -0.007508 0.000043 11 H -0.037966 0.008243 -0.000091 -0.007508 0.547173 0.001246 12 C 0.002816 -0.002010 -0.000013 0.000043 0.001246 4.615675 13 O -0.000442 0.000085 0.000000 0.000001 0.000099 0.735887 14 H 0.000226 -0.000328 0.000000 -0.000002 0.005526 0.498564 15 H -0.001453 0.010483 0.000012 0.000034 -0.000083 0.001958 16 H 0.003688 0.006638 -0.056506 0.000091 -0.000002 0.000003 17 H -0.001018 0.001192 -0.026126 -0.000034 0.000000 -0.000001 13 14 15 16 17 1 C -0.000001 -0.000002 -0.000498 0.395428 0.406624 2 O -0.000001 0.000003 0.001417 -0.056905 -0.027150 3 C 0.005241 0.001078 -0.028681 0.006190 0.001879 4 C 0.030205 0.022404 0.402339 0.003903 -0.000910 5 C -0.176321 -0.191834 -0.065140 -0.000192 0.000036 6 C 0.003927 -0.005333 0.005188 -0.000312 0.000083 7 C -0.000442 0.000226 -0.001453 0.003688 -0.001018 8 C 0.000085 -0.000328 0.010483 0.006638 0.001192 9 O 0.000000 0.000000 0.000012 -0.056506 -0.026126 10 H 0.000001 -0.000002 0.000034 0.000091 -0.000034 11 H 0.000099 0.005526 -0.000083 -0.000002 0.000000 12 C 0.735887 0.498564 0.001958 0.000003 -0.000001 13 O 7.766192 -0.070598 0.015539 0.000000 0.000000 14 H -0.070598 0.662828 0.001704 0.000000 0.000000 15 H 0.015539 0.001704 0.500392 0.000070 -0.000022 16 H 0.000000 0.000000 0.000070 0.669851 -0.069985 17 H 0.000000 0.000000 -0.000022 -0.069985 0.594545 Mulliken charges: 1 1 C 0.112081 2 O -0.256535 3 C 0.142415 4 C -0.155171 5 C 0.015242 6 C -0.106010 7 C -0.173863 8 C 0.161935 9 O -0.254452 10 H 0.128665 11 H 0.120259 12 C 0.123819 13 O -0.309814 14 H 0.075764 15 H 0.156742 16 H 0.098038 17 H 0.120886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331004 2 O -0.256535 3 C 0.142415 4 C 0.001571 5 C 0.015242 6 C 0.014249 7 C -0.045198 8 C 0.161935 9 O -0.254452 12 C 0.199583 13 O -0.309814 Electronic spatial extent (au): = 1763.2118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1351 Y= 2.1731 Z= 0.5110 Tot= 3.8487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8740 YY= -61.1174 ZZ= -63.6371 XY= -10.6648 XZ= 1.4217 YZ= -0.2142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6644 YY= 2.0921 ZZ= -0.4276 XY= -10.6648 XZ= 1.4217 YZ= -0.2142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8900 YYY= 8.7743 ZZZ= 0.1783 XYY= 2.9006 XXY= 13.9946 XXZ= 2.5485 XZZ= 5.4745 YZZ= -5.7342 YYZ= 0.1735 XYZ= -1.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1720.6179 YYYY= -473.8663 ZZZZ= -73.4987 XXXY= -163.3683 XXXZ= 2.9212 YYYX= 8.3181 YYYZ= 0.1870 ZZZX= 0.9691 ZZZY= -0.5425 XXYY= -382.6130 XXZZ= -280.6522 YYZZ= -103.2506 XXYZ= 1.3251 YYXZ= 0.2747 ZZXY= 1.4425 N-N= 5.732782817998D+02 E-N=-2.393660372292D+03 KE= 5.309140914039D+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 0.001929681 0.003082064 0.003358761 2 8 0.008055040 -0.000579403 -0.009234200 3 6 -0.000345212 0.000159779 0.005675311 4 6 0.000197854 0.001220336 -0.006993384 5 6 0.002283404 0.001463428 -0.005357095 6 6 -0.006091511 -0.001438484 0.002736090 7 6 -0.003463725 -0.001201092 0.002404333 8 6 0.002557158 0.002819756 -0.002315488 9 8 -0.001933564 -0.006240130 0.011813853 10 1 -0.001914507 -0.000684493 0.002527757 11 1 -0.002804963 -0.000178420 -0.000128851 12 6 -0.010015125 -0.005694392 0.020469758 13 8 0.011611159 0.006477511 -0.023450865 14 1 -0.002678555 -0.000368665 0.000406011 15 1 0.001819267 0.000760340 -0.002373219 16 1 -0.000160819 0.001469325 0.000239609 17 1 0.000954419 -0.001067459 0.000221620 ------------------------------------------------------------------- Cartesian Forces: Max 0.023450865 RMS 0.006071557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026944149 RMS 0.004047208 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01083 0.01083 0.01564 0.01759 0.02038 Eigenvalues --- 0.02079 0.02103 0.02158 0.02198 0.02202 Eigenvalues --- 0.02237 0.02287 0.07679 0.10043 0.11642 Eigenvalues --- 0.11853 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22444 0.23429 0.23592 0.24404 Eigenvalues --- 0.24734 0.25000 0.32685 0.34188 0.35027 Eigenvalues --- 0.35148 0.35208 0.35437 0.35504 0.36531 Eigenvalues --- 0.38831 0.41269 0.42076 0.44813 0.45313 Eigenvalues --- 0.47089 0.47780 0.49093 0.50194 0.95301 RFO step: Lambda=-2.38762193D-03 EMin= 1.08291479D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01192316 RMS(Int)= 0.00007266 Iteration 2 RMS(Cart)= 0.00010282 RMS(Int)= 0.00002456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70710 -0.00830 0.00000 -0.01981 -0.01982 2.68729 R2 2.71478 -0.00712 0.00000 -0.01735 -0.01736 2.69742 R3 2.07014 -0.00145 0.00000 -0.00421 -0.00421 2.06593 R4 2.05436 -0.00140 0.00000 -0.00397 -0.00397 2.05039 R5 2.59625 -0.00526 0.00000 -0.01038 -0.01037 2.58588 R6 2.59986 -0.00988 0.00000 -0.01973 -0.01973 2.58013 R7 2.63850 -0.00541 0.00000 -0.01204 -0.01203 2.62646 R8 2.66225 -0.00486 0.00000 -0.01101 -0.01101 2.65124 R9 2.04971 -0.00308 0.00000 -0.00862 -0.00862 2.04109 R10 2.64590 -0.01016 0.00000 -0.02220 -0.02220 2.62370 R11 2.78931 -0.00281 0.00000 -0.00797 -0.00797 2.78134 R12 2.64818 -0.00600 0.00000 -0.01313 -0.01313 2.63506 R13 2.05339 -0.00281 0.00000 -0.00793 -0.00793 2.04546 R14 2.61091 -0.00832 0.00000 -0.01690 -0.01690 2.59401 R15 2.04865 -0.00324 0.00000 -0.00905 -0.00905 2.03960 R16 2.59099 -0.00808 0.00000 -0.01615 -0.01615 2.57485 R17 2.30582 -0.02694 0.00000 -0.02820 -0.02820 2.27761 R18 2.09609 -0.00272 0.00000 -0.00825 -0.00825 2.08783 A1 1.87396 -0.00280 0.00000 -0.00928 -0.00937 1.86459 A2 1.90679 0.00055 0.00000 0.00067 0.00068 1.90747 A3 1.90932 0.00112 0.00000 0.00587 0.00590 1.91522 A4 1.90108 0.00034 0.00000 -0.00018 -0.00014 1.90094 A5 1.90760 0.00105 0.00000 0.00435 0.00436 1.91196 A6 1.96297 -0.00039 0.00000 -0.00186 -0.00187 1.96110 A7 1.81874 0.00248 0.00000 0.01323 0.01315 1.83189 A8 2.24023 0.00212 0.00000 0.00796 0.00796 2.24819 A9 1.90870 -0.00133 0.00000 -0.00413 -0.00416 1.90454 A10 2.13319 -0.00078 0.00000 -0.00346 -0.00345 2.12973 A11 2.02732 0.00058 0.00000 0.00245 0.00245 2.02976 A12 2.14904 -0.00006 0.00000 0.00016 0.00016 2.14920 A13 2.10682 -0.00051 0.00000 -0.00260 -0.00260 2.10421 A14 2.12284 -0.00016 0.00000 -0.00076 -0.00076 2.12208 A15 2.08871 -0.00081 0.00000 -0.00312 -0.00313 2.08558 A16 2.07163 0.00096 0.00000 0.00389 0.00389 2.07552 A17 2.11842 0.00020 0.00000 0.00095 0.00095 2.11937 A18 2.07721 -0.00023 0.00000 -0.00126 -0.00126 2.07595 A19 2.08755 0.00002 0.00000 0.00031 0.00031 2.08785 A20 2.02958 -0.00035 0.00000 -0.00135 -0.00135 2.02823 A21 2.13503 0.00040 0.00000 0.00206 0.00206 2.13709 A22 2.11857 -0.00005 0.00000 -0.00071 -0.00071 2.11786 A23 2.13497 0.00051 0.00000 0.00218 0.00217 2.13714 A24 1.91306 -0.00155 0.00000 -0.00568 -0.00573 1.90734 A25 2.23416 0.00106 0.00000 0.00404 0.00403 2.23818 A26 1.81702 0.00350 0.00000 0.01625 0.01620 1.83322 A27 2.17533 -0.00142 0.00000 -0.00639 -0.00639 2.16895 A28 2.00378 0.00105 0.00000 0.00529 0.00529 2.00907 A29 2.10408 0.00037 0.00000 0.00109 0.00109 2.10517 D1 -0.39348 0.00089 0.00000 0.02168 0.02162 -0.37186 D2 1.66567 0.00002 0.00000 0.01662 0.01659 1.68226 D3 -2.46177 0.00062 0.00000 0.01857 0.01857 -2.44320 D4 0.39083 -0.00064 0.00000 -0.02252 -0.02250 0.36833 D5 -1.67202 0.00008 0.00000 -0.01805 -0.01805 -1.69008 D6 2.46024 -0.00032 0.00000 -0.01842 -0.01844 2.44179 D7 -2.94489 0.00009 0.00000 -0.00141 -0.00143 -2.94632 D8 0.24603 -0.00002 0.00000 -0.00991 -0.00998 0.23605 D9 -3.09252 -0.00015 0.00000 -0.00956 -0.00960 -3.10212 D10 0.04467 -0.00013 0.00000 -0.00836 -0.00840 0.03627 D11 -0.00594 -0.00003 0.00000 -0.00004 -0.00004 -0.00598 D12 3.13125 -0.00001 0.00000 0.00115 0.00117 3.13242 D13 3.09309 0.00023 0.00000 0.00958 0.00956 3.10265 D14 -0.00413 -0.00009 0.00000 -0.00279 -0.00278 -0.00691 D15 -0.00279 0.00003 0.00000 0.00131 0.00132 -0.00146 D16 -3.10001 -0.00029 0.00000 -0.01105 -0.01102 -3.11102 D17 0.00854 0.00001 0.00000 -0.00093 -0.00094 0.00760 D18 -3.13545 0.00005 0.00000 0.00148 0.00147 -3.13398 D19 -3.12876 -0.00001 0.00000 -0.00210 -0.00212 -3.13088 D20 0.01042 0.00002 0.00000 0.00031 0.00030 0.01072 D21 -0.00265 0.00002 0.00000 0.00072 0.00072 -0.00193 D22 -3.14015 0.00000 0.00000 0.00056 0.00057 -3.13959 D23 3.14132 -0.00002 0.00000 -0.00166 -0.00167 3.13965 D24 0.00382 -0.00003 0.00000 -0.00182 -0.00183 0.00200 D25 0.00803 -0.00003 0.00000 -0.00186 -0.00187 0.00616 D26 -3.13254 -0.00002 0.00000 -0.00143 -0.00143 -3.13398 D27 -3.13590 0.00001 0.00000 0.00047 0.00048 -3.13542 D28 0.00672 0.00001 0.00000 0.00091 0.00091 0.00763 D29 -0.00599 -0.00001 0.00000 0.00053 0.00054 -0.00546 D30 3.13456 0.00003 0.00000 0.00184 0.00185 3.13641 D31 3.13148 0.00001 0.00000 0.00069 0.00069 3.13218 D32 -0.01115 0.00005 0.00000 0.00200 0.00201 -0.00914 D33 0.00872 -0.00001 0.00000 -0.00151 -0.00153 0.00719 D34 3.09725 0.00030 0.00000 0.01301 0.01303 3.11028 D35 -3.13185 -0.00005 0.00000 -0.00281 -0.00283 -3.13468 D36 -0.04331 0.00026 0.00000 0.01170 0.01173 -0.03158 D37 -0.23887 0.00021 0.00000 0.01426 0.01433 -0.22454 D38 2.95031 -0.00011 0.00000 0.00108 0.00116 2.95147 Item Value Threshold Converged? Maximum Force 0.026944 0.000450 NO RMS Force 0.004047 0.000300 NO Maximum Displacement 0.052554 0.001800 NO RMS Displacement 0.011958 0.001200 NO Predicted change in Energy=-1.203449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005338 -0.000407 0.006308 2 8 0 0.014309 -0.008636 1.428306 3 6 0 1.338471 0.000916 1.773249 4 6 0 1.905337 -0.207731 2.997706 5 6 0 3.301621 -0.088359 3.064701 6 6 0 4.058474 0.233592 1.946136 7 6 0 3.463814 0.450777 0.703722 8 6 0 2.098142 0.321216 0.654308 9 8 0 1.271195 0.509547 -0.412102 10 1 0 4.035691 0.706380 -0.175215 11 1 0 5.133356 0.312771 2.046026 12 6 0 3.986957 -0.308417 4.348502 13 8 0 3.427071 -0.597450 5.375946 14 1 0 5.084928 -0.188716 4.320420 15 1 0 1.331792 -0.449282 3.880491 16 1 0 -0.102756 -1.024730 -0.360101 17 1 0 -0.784853 0.651494 -0.351306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422050 0.000000 3 C 2.213442 1.368386 0.000000 4 C 3.549851 2.465491 1.365345 0.000000 5 C 4.497442 3.672950 2.351547 1.402977 0.000000 6 C 4.499511 4.084372 2.735406 2.436506 1.388404 7 C 3.556826 3.554598 2.421435 2.850412 2.427179 8 C 2.214311 2.247273 1.389865 2.410078 2.725088 9 O 1.427415 2.288094 2.244770 3.541669 4.070415 10 H 4.095881 4.387942 3.401351 3.929559 3.415775 11 H 5.527667 5.166190 3.817435 3.405396 2.133977 12 C 5.899391 4.939570 3.707033 2.483531 1.471821 13 O 6.395133 5.251429 4.207103 2.850189 2.369972 14 H 6.667028 5.840200 4.534312 3.443796 2.183366 15 H 4.119498 2.818359 2.154807 1.080097 2.162407 16 H 1.093242 2.060231 2.771329 3.996848 4.918927 17 H 1.085018 2.059478 3.073352 4.380785 5.377337 6 7 8 9 10 6 C 0.000000 7 C 1.394411 0.000000 8 C 2.349340 1.372693 0.000000 9 O 3.661470 2.460914 1.362549 0.000000 10 H 2.173517 1.079308 2.142558 2.781600 0.000000 11 H 1.082413 2.146671 3.339082 4.582292 2.508726 12 C 2.463788 3.759585 4.196562 5.541460 4.636400 13 O 3.585094 4.788508 4.990377 6.274930 5.734612 14 H 2.620912 4.014657 4.756185 6.117916 4.702428 15 H 3.412161 3.930329 3.404294 4.398793 5.009528 16 H 4.921172 4.003656 2.772102 2.060206 4.489729 17 H 5.376867 4.382299 3.071157 2.061838 4.824071 11 12 13 14 15 11 H 0.000000 12 C 2.646035 0.000000 13 O 3.850750 1.205261 0.000000 14 H 2.329528 1.104833 2.007409 0.000000 15 H 4.289274 2.699774 2.578475 3.787804 0.000000 16 H 5.915676 6.277723 6.748665 7.036921 4.513501 17 H 6.394304 6.766077 7.218142 7.548861 4.857983 16 17 16 H 0.000000 17 H 1.809713 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.875561 -0.680746 0.172845 2 8 0 1.729280 -1.470770 -0.117204 3 6 0 0.674095 -0.602656 -0.043429 4 6 0 -0.662793 -0.879716 -0.031859 5 6 0 -1.526326 0.225496 0.002267 6 6 0 -1.042059 1.526655 0.014003 7 6 0 0.326465 1.793394 -0.005343 8 6 0 1.156835 0.700608 -0.029680 9 8 0 2.518040 0.676838 -0.085336 10 1 0 0.720702 2.798116 -0.001350 11 1 0 -1.746865 2.347665 0.042452 12 6 0 -2.981714 0.007497 0.026351 13 8 0 -3.505509 -1.077994 0.024977 14 1 0 -3.593352 0.927391 0.045101 15 1 0 -1.057694 -1.884861 -0.050495 16 1 0 3.128013 -0.785589 1.231360 17 1 0 3.694321 -0.970510 -0.477488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8953692 0.7601836 0.6057317 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.5974249553 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.59D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000161 -0.000094 -0.000985 Ang= -0.11 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -534.095299813 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.002358106 0.001039855 0.002421516 2 8 0.001220087 -0.000618673 -0.001797351 3 6 -0.002934262 -0.000208151 0.002836128 4 6 -0.001351413 -0.000176651 -0.000481894 5 6 0.002054371 0.000646555 -0.001814709 6 6 -0.000107226 -0.000356797 0.001481748 7 6 -0.000525312 0.000148592 -0.001420660 8 6 0.000049770 0.001510683 -0.004075401 9 8 0.000017689 -0.001419589 0.001421174 10 1 0.000028686 0.000077413 -0.000132271 11 1 0.000247124 0.000053870 -0.000003846 12 6 -0.002186495 -0.001247734 0.004802241 13 8 0.001447194 0.000580972 -0.001987626 14 1 0.000808194 0.000167581 -0.000506620 15 1 0.000055888 -0.000037240 0.000285881 16 1 -0.000845976 -0.000218799 -0.000763381 17 1 -0.000336424 0.000058112 -0.000264931 ------------------------------------------------------------------- Cartesian Forces: Max 0.004802241 RMS 0.001470844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653608 RMS 0.000689921 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-03 DEPred=-1.20D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 5.0454D-01 2.6822D-01 Trust test= 1.04D+00 RLast= 8.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01083 0.01083 0.01492 0.01758 0.02037 Eigenvalues --- 0.02079 0.02099 0.02156 0.02199 0.02202 Eigenvalues --- 0.02236 0.02285 0.07721 0.10067 0.11575 Eigenvalues --- 0.11803 0.15983 0.16000 0.16000 0.16024 Eigenvalues --- 0.22075 0.22445 0.23364 0.23535 0.24490 Eigenvalues --- 0.24745 0.24928 0.32803 0.34160 0.34232 Eigenvalues --- 0.35149 0.35256 0.35462 0.35595 0.35950 Eigenvalues --- 0.38819 0.41119 0.42059 0.44713 0.46906 Eigenvalues --- 0.47239 0.47885 0.48638 0.52723 0.91707 RFO step: Lambda=-1.60178558D-04 EMin= 1.08288979D-02 Quartic linear search produced a step of 0.04251. Iteration 1 RMS(Cart)= 0.00799244 RMS(Int)= 0.00007171 Iteration 2 RMS(Cart)= 0.00007635 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68729 -0.00133 -0.00084 -0.00408 -0.00493 2.68235 R2 2.69742 -0.00109 -0.00074 -0.00350 -0.00425 2.69317 R3 2.06593 0.00054 -0.00018 0.00156 0.00138 2.06731 R4 2.05039 0.00037 -0.00017 0.00101 0.00084 2.05123 R5 2.58588 -0.00124 -0.00044 -0.00266 -0.00310 2.58278 R6 2.58013 0.00014 -0.00084 -0.00003 -0.00087 2.57926 R7 2.62646 0.00265 -0.00051 0.00625 0.00575 2.63221 R8 2.65124 0.00169 -0.00047 0.00362 0.00315 2.65440 R9 2.04109 0.00021 -0.00037 0.00045 0.00008 2.04117 R10 2.62370 0.00003 -0.00094 -0.00063 -0.00157 2.62214 R11 2.78134 0.00212 -0.00034 0.00614 0.00580 2.78714 R12 2.63506 0.00191 -0.00056 0.00400 0.00344 2.63850 R13 2.04546 0.00025 -0.00034 0.00057 0.00024 2.04570 R14 2.59401 0.00009 -0.00072 -0.00005 -0.00077 2.59324 R15 2.03960 0.00014 -0.00038 0.00023 -0.00016 2.03944 R16 2.57485 -0.00188 -0.00069 -0.00415 -0.00483 2.57001 R17 2.27761 -0.00250 -0.00120 -0.00335 -0.00455 2.27307 R18 2.08783 0.00083 -0.00035 0.00248 0.00213 2.08996 A1 1.86459 0.00066 -0.00040 0.00447 0.00399 1.86858 A2 1.90747 0.00022 0.00003 0.00352 0.00355 1.91102 A3 1.91522 -0.00009 0.00025 -0.00082 -0.00055 1.91467 A4 1.90094 0.00006 -0.00001 0.00195 0.00194 1.90287 A5 1.91196 -0.00018 0.00019 -0.00145 -0.00124 1.91072 A6 1.96110 -0.00060 -0.00008 -0.00705 -0.00713 1.95397 A7 1.83189 0.00034 0.00056 0.00358 0.00406 1.83594 A8 2.24819 0.00085 0.00034 0.00225 0.00261 2.25080 A9 1.90454 -0.00085 -0.00018 -0.00190 -0.00212 1.90242 A10 2.12973 0.00001 -0.00015 -0.00017 -0.00031 2.12942 A11 2.02976 0.00017 0.00010 0.00113 0.00123 2.03099 A12 2.14920 0.00012 0.00001 0.00079 0.00080 2.15001 A13 2.10421 -0.00029 -0.00011 -0.00192 -0.00203 2.10218 A14 2.12208 -0.00023 -0.00003 -0.00133 -0.00136 2.12072 A15 2.08558 -0.00047 -0.00013 -0.00185 -0.00198 2.08360 A16 2.07552 0.00070 0.00017 0.00318 0.00335 2.07887 A17 2.11937 0.00036 0.00004 0.00136 0.00140 2.12077 A18 2.07595 -0.00015 -0.00005 -0.00048 -0.00054 2.07542 A19 2.08785 -0.00021 0.00001 -0.00088 -0.00087 2.08699 A20 2.02823 -0.00004 -0.00006 0.00015 0.00009 2.02832 A21 2.13709 0.00007 0.00009 0.00027 0.00036 2.13745 A22 2.11786 -0.00003 -0.00003 -0.00042 -0.00045 2.11741 A23 2.13714 -0.00027 0.00009 -0.00111 -0.00102 2.13613 A24 1.90734 -0.00018 -0.00024 0.00070 0.00042 1.90776 A25 2.23818 0.00045 0.00017 0.00054 0.00073 2.23892 A26 1.83322 0.00016 0.00069 0.00244 0.00305 1.83627 A27 2.16895 0.00082 -0.00027 0.00377 0.00350 2.17245 A28 2.00907 -0.00092 0.00023 -0.00517 -0.00494 2.00413 A29 2.10517 0.00010 0.00005 0.00140 0.00144 2.10661 D1 -0.37186 0.00014 0.00092 0.01988 0.02081 -0.35105 D2 1.68226 0.00069 0.00071 0.02651 0.02722 1.70948 D3 -2.44320 0.00002 0.00079 0.01949 0.02030 -2.42291 D4 0.36833 -0.00017 -0.00096 -0.02008 -0.02104 0.34729 D5 -1.69008 -0.00082 -0.00077 -0.02770 -0.02847 -1.71854 D6 2.44179 0.00001 -0.00078 -0.01929 -0.02008 2.42171 D7 -2.94632 -0.00014 -0.00006 -0.00792 -0.00797 -2.95429 D8 0.23605 -0.00025 -0.00042 -0.01292 -0.01334 0.22272 D9 -3.10212 -0.00006 -0.00041 -0.00300 -0.00341 -3.10553 D10 0.03627 -0.00008 -0.00036 -0.00408 -0.00444 0.03184 D11 -0.00598 0.00005 0.00000 0.00255 0.00255 -0.00343 D12 3.13242 0.00003 0.00005 0.00147 0.00152 3.13394 D13 3.10265 0.00011 0.00041 0.00417 0.00457 3.10722 D14 -0.00691 0.00003 -0.00012 0.00016 0.00004 -0.00687 D15 -0.00146 -0.00001 0.00006 -0.00050 -0.00044 -0.00190 D16 -3.11102 -0.00009 -0.00047 -0.00451 -0.00497 -3.11599 D17 0.00760 -0.00004 -0.00004 -0.00233 -0.00237 0.00523 D18 -3.13398 -0.00002 0.00006 -0.00113 -0.00107 -3.13506 D19 -3.13088 -0.00002 -0.00009 -0.00128 -0.00138 -3.13226 D20 0.01072 0.00000 0.00001 -0.00009 -0.00008 0.01064 D21 -0.00193 0.00000 0.00003 0.00004 0.00007 -0.00186 D22 -3.13959 0.00000 0.00002 0.00045 0.00048 -3.13911 D23 3.13965 -0.00002 -0.00007 -0.00114 -0.00122 3.13844 D24 0.00200 -0.00001 -0.00008 -0.00074 -0.00082 0.00118 D25 0.00616 0.00001 -0.00008 0.00078 0.00070 0.00686 D26 -3.13398 -0.00004 -0.00006 -0.00357 -0.00363 -3.13760 D27 -3.13542 0.00002 0.00002 0.00194 0.00196 -3.13346 D28 0.00763 -0.00002 0.00004 -0.00240 -0.00237 0.00526 D29 -0.00546 0.00004 0.00002 0.00202 0.00205 -0.00341 D30 3.13641 0.00001 0.00008 0.00064 0.00072 3.13713 D31 3.13218 0.00003 0.00003 0.00162 0.00164 3.13382 D32 -0.00914 0.00000 0.00009 0.00024 0.00032 -0.00882 D33 0.00719 -0.00003 -0.00006 -0.00184 -0.00190 0.00529 D34 3.11028 0.00005 0.00055 0.00297 0.00353 3.11381 D35 -3.13468 0.00000 -0.00012 -0.00047 -0.00059 -3.13527 D36 -0.03158 0.00008 0.00050 0.00434 0.00483 -0.02675 D37 -0.22454 0.00023 0.00061 0.01274 0.01335 -0.21120 D38 2.95147 0.00016 0.00005 0.00848 0.00852 2.95999 Item Value Threshold Converged? Maximum Force 0.002654 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.037153 0.001800 NO RMS Displacement 0.007992 0.001200 NO Predicted change in Energy=-8.402539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005584 0.000965 0.006170 2 8 0 0.016577 -0.020881 1.425400 3 6 0 1.338104 -0.003809 1.773639 4 6 0 1.905895 -0.210831 2.997433 5 6 0 3.303362 -0.086581 3.065839 6 6 0 4.058365 0.235726 1.947156 7 6 0 3.463640 0.449076 0.702065 8 6 0 2.098601 0.317525 0.651776 9 8 0 1.273507 0.497700 -0.414215 10 1 0 4.035384 0.704332 -0.176956 11 1 0 5.133101 0.318403 2.047138 12 6 0 3.987006 -0.304659 4.354397 13 8 0 3.429860 -0.595148 5.380098 14 1 0 5.085924 -0.183978 4.323332 15 1 0 1.334116 -0.454000 3.880970 16 1 0 -0.122417 -1.016953 -0.373614 17 1 0 -0.777724 0.666077 -0.343528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419440 0.000000 3 C 2.213500 1.366747 0.000000 4 C 3.550168 2.465135 1.364886 0.000000 5 C 4.499398 3.674006 2.353480 1.404647 0.000000 6 C 4.499730 4.083397 2.736294 2.436313 1.387575 7 C 3.555731 3.553353 2.423072 2.851449 2.429001 8 C 2.213083 2.246739 1.392907 2.412136 2.728086 9 O 1.425166 2.287571 2.245527 3.541366 4.070931 10 H 4.094820 4.386831 3.403176 3.930520 3.417180 11 H 5.527906 5.165316 3.818458 3.405584 2.133004 12 C 5.903575 4.942050 3.710458 2.486197 1.474892 13 O 6.400009 5.255466 4.210899 2.854341 2.372854 14 H 6.669479 5.841481 4.536469 3.445477 2.183644 15 H 4.121415 2.820164 2.154885 1.080139 2.162722 16 H 1.093974 2.061051 2.787522 4.015948 4.942812 17 H 1.085464 2.057165 3.067226 4.374105 5.370804 6 7 8 9 10 6 C 0.000000 7 C 1.396233 0.000000 8 C 2.350612 1.372285 0.000000 9 O 3.660620 2.458684 1.359993 0.000000 10 H 2.175309 1.079224 2.141855 2.779740 0.000000 11 H 1.082538 2.147882 3.339944 4.581143 2.510083 12 C 2.468181 3.765841 4.202688 5.544954 4.642581 13 O 3.587543 4.793281 4.996224 6.278395 5.739003 14 H 2.622641 4.018226 4.759825 6.119115 4.705882 15 H 3.411289 3.931394 3.406961 4.399775 5.010523 16 H 4.943088 4.020713 2.786606 2.060201 4.504309 17 H 5.368444 4.373731 3.063554 2.059343 4.816141 11 12 13 14 15 11 H 0.000000 12 C 2.650507 0.000000 13 O 3.852821 1.202854 0.000000 14 H 2.331453 1.105962 2.007079 0.000000 15 H 4.288570 2.698936 2.580591 3.787434 0.000000 16 H 5.938323 6.304665 6.775086 7.062717 4.532096 17 H 6.385453 6.761321 7.214869 7.542184 4.853949 16 17 16 H 0.000000 17 H 1.806356 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.876540 -0.681506 0.163690 2 8 0 1.729104 -1.470645 -0.111013 3 6 0 0.674049 -0.604493 -0.042911 4 6 0 -0.662771 -0.879582 -0.030567 5 6 0 -1.527152 0.227157 0.001174 6 6 0 -1.041142 1.526782 0.012681 7 6 0 0.329249 1.793615 -0.004557 8 6 0 1.159281 0.701091 -0.029139 9 8 0 2.518128 0.676309 -0.079160 10 1 0 0.723992 2.798046 -0.000020 11 1 0 -1.745213 2.348636 0.039670 12 6 0 -2.985200 0.006119 0.024502 13 8 0 -3.509778 -1.076321 0.025184 14 1 0 -3.594513 0.928870 0.044936 15 1 0 -1.059898 -1.883919 -0.047784 16 1 0 3.153899 -0.794439 1.215877 17 1 0 3.684976 -0.967032 -0.501997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8968628 0.7591526 0.6050078 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.5199939046 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.59D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 -0.000101 0.000196 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -534.095410119 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.000118151 0.000258242 0.000274154 2 8 0.000450320 -0.000499180 -0.000380867 3 6 -0.000559370 0.000009195 0.001072963 4 6 -0.000690675 0.000038386 -0.000171486 5 6 0.000812707 0.000344284 -0.000667418 6 6 0.000095699 -0.000210413 0.000863500 7 6 -0.000384119 0.000118742 -0.000356872 8 6 0.000427151 0.000542768 -0.001050185 9 8 0.000379193 -0.000634566 0.000461913 10 1 0.000159096 0.000046966 -0.000110169 11 1 0.000215816 0.000057737 -0.000056787 12 6 0.000098306 -0.000421227 -0.000006529 13 8 -0.000482905 -0.000026384 0.000612494 14 1 0.000376465 0.000252278 -0.000279295 15 1 -0.000064961 -0.000058360 0.000212323 16 1 -0.000370206 -0.000004964 -0.000264529 17 1 -0.000344365 0.000186497 -0.000153209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072963 RMS 0.000419763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825697 RMS 0.000239135 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-04 DEPred=-8.40D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 5.0454D-01 1.9642D-01 Trust test= 1.31D+00 RLast= 6.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00841 0.01083 0.01194 0.01758 0.02036 Eigenvalues --- 0.02078 0.02098 0.02164 0.02200 0.02201 Eigenvalues --- 0.02237 0.02293 0.07695 0.09903 0.11623 Eigenvalues --- 0.11843 0.15636 0.16000 0.16000 0.16030 Eigenvalues --- 0.21811 0.22448 0.22739 0.23731 0.24590 Eigenvalues --- 0.24810 0.25345 0.32637 0.34211 0.34806 Eigenvalues --- 0.35224 0.35444 0.35514 0.35789 0.37002 Eigenvalues --- 0.38888 0.41467 0.42095 0.43703 0.46474 Eigenvalues --- 0.47162 0.47843 0.50360 0.51783 1.00578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.42634914D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50873 -0.50873 Iteration 1 RMS(Cart)= 0.01349410 RMS(Int)= 0.00017163 Iteration 2 RMS(Cart)= 0.00019439 RMS(Int)= 0.00005870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68235 -0.00002 -0.00251 -0.00024 -0.00277 2.67958 R2 2.69317 0.00028 -0.00216 0.00088 -0.00130 2.69187 R3 2.06731 0.00014 0.00070 0.00020 0.00090 2.06821 R4 2.05123 0.00041 0.00043 0.00144 0.00187 2.05310 R5 2.58278 0.00001 -0.00158 -0.00002 -0.00159 2.58119 R6 2.57926 -0.00006 -0.00044 -0.00093 -0.00137 2.57789 R7 2.63221 0.00083 0.00292 0.00131 0.00424 2.63646 R8 2.65440 0.00078 0.00160 0.00156 0.00317 2.65757 R9 2.04117 0.00022 0.00004 0.00051 0.00055 2.04171 R10 2.62214 -0.00021 -0.00080 -0.00167 -0.00245 2.61968 R11 2.78714 0.00031 0.00295 0.00011 0.00306 2.79020 R12 2.63850 0.00067 0.00175 0.00100 0.00275 2.64125 R13 2.04570 0.00021 0.00012 0.00049 0.00061 2.04631 R14 2.59324 0.00012 -0.00039 -0.00027 -0.00067 2.59257 R15 2.03944 0.00018 -0.00008 0.00036 0.00028 2.03972 R16 2.57001 -0.00023 -0.00246 -0.00079 -0.00323 2.56678 R17 2.27307 0.00075 -0.00231 0.00047 -0.00184 2.27123 R18 2.08996 0.00041 0.00108 0.00115 0.00224 2.09220 A1 1.86858 -0.00035 0.00203 -0.00092 0.00091 1.86949 A2 1.91102 0.00013 0.00180 0.00075 0.00259 1.91361 A3 1.91467 0.00016 -0.00028 0.00088 0.00065 1.91532 A4 1.90287 0.00011 0.00098 0.00070 0.00171 1.90458 A5 1.91072 0.00021 -0.00063 0.00142 0.00084 1.91156 A6 1.95397 -0.00026 -0.00363 -0.00275 -0.00638 1.94759 A7 1.83594 0.00045 0.00206 0.00512 0.00697 1.84292 A8 2.25080 0.00026 0.00133 0.00054 0.00193 2.25273 A9 1.90242 -0.00022 -0.00108 -0.00012 -0.00128 1.90114 A10 2.12942 -0.00003 -0.00016 -0.00038 -0.00053 2.12888 A11 2.03099 -0.00006 0.00062 -0.00021 0.00039 2.03138 A12 2.15001 0.00009 0.00041 0.00053 0.00095 2.15095 A13 2.10218 -0.00003 -0.00103 -0.00031 -0.00134 2.10084 A14 2.12072 0.00016 -0.00069 0.00093 0.00024 2.12096 A15 2.08360 -0.00019 -0.00101 -0.00089 -0.00190 2.08169 A16 2.07887 0.00003 0.00170 -0.00003 0.00167 2.08054 A17 2.12077 -0.00007 0.00071 -0.00077 -0.00005 2.12072 A18 2.07542 0.00012 -0.00027 0.00110 0.00082 2.07624 A19 2.08699 -0.00005 -0.00044 -0.00033 -0.00077 2.08622 A20 2.02832 0.00002 0.00005 0.00036 0.00039 2.02871 A21 2.13745 -0.00009 0.00018 -0.00089 -0.00070 2.13675 A22 2.11741 0.00007 -0.00023 0.00053 0.00031 2.11773 A23 2.13613 -0.00002 -0.00052 0.00008 -0.00042 2.13570 A24 1.90776 -0.00023 0.00021 -0.00070 -0.00057 1.90719 A25 2.23892 0.00025 0.00037 0.00064 0.00107 2.23999 A26 1.83627 0.00048 0.00155 0.00541 0.00675 1.84302 A27 2.17245 0.00001 0.00178 -0.00075 0.00083 2.17327 A28 2.00413 -0.00032 -0.00252 -0.00198 -0.00470 1.99942 A29 2.10661 0.00032 0.00073 0.00282 0.00335 2.10996 D1 -0.35105 0.00029 0.01059 0.02080 0.03139 -0.31965 D2 1.70948 0.00029 0.01385 0.02151 0.03534 1.74483 D3 -2.42291 0.00016 0.01033 0.01915 0.02950 -2.39340 D4 0.34729 -0.00027 -0.01070 -0.02058 -0.03129 0.31600 D5 -1.71854 -0.00028 -0.01448 -0.02134 -0.03579 -1.75434 D6 2.42171 -0.00016 -0.01022 -0.01928 -0.02953 2.39218 D7 -2.95429 -0.00012 -0.00405 -0.01140 -0.01547 -2.96976 D8 0.22272 -0.00013 -0.00678 -0.01257 -0.01938 0.20334 D9 -3.10553 -0.00001 -0.00174 -0.00153 -0.00327 -3.10881 D10 0.03184 0.00000 -0.00226 -0.00088 -0.00315 0.02869 D11 -0.00343 -0.00001 0.00130 -0.00022 0.00108 -0.00235 D12 3.13394 0.00000 0.00077 0.00043 0.00121 3.13515 D13 3.10722 0.00001 0.00232 0.00113 0.00345 3.11066 D14 -0.00687 0.00001 0.00002 0.00022 0.00024 -0.00663 D15 -0.00190 0.00000 -0.00022 0.00003 -0.00019 -0.00210 D16 -3.11599 0.00000 -0.00253 -0.00087 -0.00340 -3.11939 D17 0.00523 0.00000 -0.00120 0.00017 -0.00104 0.00419 D18 -3.13506 0.00000 -0.00055 0.00013 -0.00042 -3.13548 D19 -3.13226 0.00000 -0.00070 -0.00047 -0.00117 -3.13343 D20 0.01064 0.00000 -0.00004 -0.00050 -0.00055 0.01009 D21 -0.00186 0.00000 0.00004 0.00008 0.00012 -0.00174 D22 -3.13911 -0.00001 0.00024 -0.00054 -0.00030 -3.13941 D23 3.13844 0.00000 -0.00062 0.00012 -0.00051 3.13793 D24 0.00118 -0.00001 -0.00041 -0.00050 -0.00092 0.00026 D25 0.00686 -0.00015 0.00035 -0.02074 -0.02038 -0.01353 D26 -3.13760 0.00014 -0.00185 0.01917 0.01732 -3.12028 D27 -3.13346 -0.00015 0.00100 -0.02078 -0.01978 3.12994 D28 0.00526 0.00014 -0.00120 0.01914 0.01793 0.02319 D29 -0.00341 -0.00001 0.00104 -0.00026 0.00078 -0.00263 D30 3.13713 -0.00001 0.00037 0.00016 0.00054 3.13767 D31 3.13382 0.00001 0.00084 0.00036 0.00120 3.13502 D32 -0.00882 0.00001 0.00016 0.00079 0.00096 -0.00787 D33 0.00529 0.00001 -0.00097 0.00021 -0.00075 0.00453 D34 3.11381 0.00000 0.00179 0.00128 0.00307 3.11688 D35 -3.13527 0.00000 -0.00030 -0.00021 -0.00051 -3.13578 D36 -0.02675 0.00000 0.00246 0.00085 0.00332 -0.02343 D37 -0.21120 0.00014 0.00679 0.01227 0.01908 -0.19212 D38 2.95999 0.00014 0.00433 0.01131 0.01566 2.97565 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.057009 0.001800 NO RMS Displacement 0.013476 0.001200 NO Predicted change in Energy=-4.566685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002104 0.005453 0.004733 2 8 0 0.020016 -0.040305 1.421854 3 6 0 1.339681 -0.014884 1.773340 4 6 0 1.907815 -0.220183 2.996453 5 6 0 3.306367 -0.089856 3.065862 6 6 0 4.060337 0.234996 1.948829 7 6 0 3.465165 0.445872 0.701896 8 6 0 2.100978 0.309809 0.650195 9 8 0 1.276691 0.482998 -0.415396 10 1 0 4.037361 0.702823 -0.176521 11 1 0 5.134983 0.322684 2.048995 12 6 0 3.988397 -0.306212 4.357415 13 8 0 3.429174 -0.579531 5.385561 14 1 0 5.085864 -0.163150 4.327892 15 1 0 1.337639 -0.466672 3.880460 16 1 0 -0.152585 -1.001995 -0.393944 17 1 0 -0.771101 0.691117 -0.330524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417972 0.000000 3 C 2.217543 1.365908 0.000000 4 C 3.554298 2.464853 1.364159 0.000000 5 C 4.505302 3.674958 2.354588 1.406325 0.000000 6 C 4.505714 4.083832 2.737737 2.436813 1.386277 7 C 3.559887 3.552993 2.424452 2.852010 2.429106 8 C 2.216873 2.246873 1.395153 2.413116 2.729129 9 O 1.424476 2.286606 2.245533 3.540268 4.070246 10 H 4.099083 4.387038 3.405075 3.931244 3.416979 11 H 5.534085 5.166039 3.820243 3.406905 2.132615 12 C 5.910458 4.943306 3.711875 2.487658 1.476511 13 O 6.406273 5.255863 4.211051 2.855084 2.373998 14 H 6.675533 5.841486 4.536695 3.446154 2.182820 15 H 4.126477 2.821819 2.155011 1.080428 2.163665 16 H 1.094451 2.061981 2.810403 4.043670 4.976605 17 H 1.086453 2.057103 3.062692 4.367589 5.363870 6 7 8 9 10 6 C 0.000000 7 C 1.397691 0.000000 8 C 2.351837 1.371931 0.000000 9 O 3.660567 2.457466 1.358281 0.000000 10 H 2.176351 1.079374 2.141845 2.779691 0.000000 11 H 1.082861 2.148987 3.340958 4.580976 2.510419 12 C 2.469690 3.768584 4.205391 5.545803 4.645119 13 O 3.587889 4.794733 4.997872 6.277998 5.740304 14 H 2.621101 4.018137 4.760115 6.117687 4.705211 15 H 3.411249 3.932222 3.408844 4.399996 5.011518 16 H 4.976690 4.047876 2.808843 2.061188 4.528722 17 H 5.361557 4.367149 3.058765 2.060089 4.810942 11 12 13 14 15 11 H 0.000000 12 C 2.653106 0.000000 13 O 3.854407 1.201881 0.000000 14 H 2.330627 1.107145 2.009143 0.000000 15 H 4.289192 2.698101 2.579261 3.787018 0.000000 16 H 5.973366 6.340919 6.812500 7.102165 4.558275 17 H 6.378063 6.754574 7.206282 7.532241 4.849706 16 17 16 H 0.000000 17 H 1.803667 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.881950 -0.681807 0.147337 2 8 0 1.729273 -1.469715 -0.100012 3 6 0 0.673465 -0.605368 -0.037721 4 6 0 -0.662722 -0.879820 -0.023302 5 6 0 -1.528182 0.228294 0.005218 6 6 0 -1.042988 1.526867 0.012908 7 6 0 0.328771 1.794236 -0.005259 8 6 0 1.159241 0.702444 -0.027720 9 8 0 2.516471 0.676967 -0.074675 10 1 0 0.722649 2.799176 -0.003169 11 1 0 -1.746825 2.349430 0.037200 12 6 0 -2.987383 0.004236 0.029973 13 8 0 -3.510698 -1.077621 0.014286 14 1 0 -3.595094 0.929686 0.030176 15 1 0 -1.061249 -1.883976 -0.036462 16 1 0 3.194113 -0.803509 1.189242 17 1 0 3.673126 -0.962352 -0.542385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8974095 0.7584539 0.6043771 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.3923385644 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.60D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 -0.000169 -0.000163 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -534.095412837 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 -0.000702374 -0.000361178 -0.000616177 2 8 -0.000221826 -0.000417928 0.000896312 3 6 0.000649036 0.000301367 -0.000695454 4 6 -0.000048354 -0.000003147 0.000246411 5 6 -0.000222198 -0.001339463 0.000228918 6 6 0.000230161 -0.000041922 -0.000096383 7 6 -0.000115603 0.000182980 0.000086248 8 6 -0.000100260 -0.000203518 0.000924828 9 8 0.000493797 0.000051446 -0.000765091 10 1 0.000083545 0.000024323 -0.000025961 11 1 0.000012659 -0.000025783 -0.000065326 12 6 0.000592788 0.004611295 -0.001518095 13 8 -0.000757436 -0.001854042 0.001342700 14 1 0.000012972 -0.001414702 -0.000140636 15 1 -0.000012263 -0.000012244 0.000013682 16 1 0.000033472 0.000216127 0.000083052 17 1 0.000071883 0.000286389 0.000100972 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611295 RMS 0.000871821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924500 RMS 0.000397390 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.72D-06 DEPred=-4.57D-05 R= 5.95D-02 Trust test= 5.95D-02 RLast= 9.62D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00254 0.01083 0.01758 0.02033 0.02078 Eigenvalues --- 0.02093 0.02162 0.02200 0.02201 0.02236 Eigenvalues --- 0.02289 0.04731 0.07689 0.10102 0.11635 Eigenvalues --- 0.11869 0.15844 0.16000 0.16018 0.16073 Eigenvalues --- 0.22023 0.22441 0.23279 0.23725 0.24646 Eigenvalues --- 0.24847 0.25457 0.32709 0.34217 0.34839 Eigenvalues --- 0.35218 0.35444 0.35512 0.35716 0.37784 Eigenvalues --- 0.38945 0.41428 0.42006 0.43417 0.46625 Eigenvalues --- 0.47201 0.47765 0.48507 0.53421 0.97403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.98526723D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30560 1.36349 -0.66908 Iteration 1 RMS(Cart)= 0.00537167 RMS(Int)= 0.00004996 Iteration 2 RMS(Cart)= 0.00005241 RMS(Int)= 0.00002558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67958 0.00068 -0.00137 0.00063 -0.00076 2.67882 R2 2.69187 0.00059 -0.00194 0.00166 -0.00029 2.69158 R3 2.06821 -0.00023 0.00030 -0.00011 0.00019 2.06841 R4 2.05310 0.00010 -0.00073 0.00141 0.00068 2.05378 R5 2.58119 0.00019 -0.00097 0.00038 -0.00058 2.58061 R6 2.57789 0.00008 0.00037 -0.00087 -0.00050 2.57738 R7 2.63646 -0.00036 0.00090 0.00044 0.00135 2.63780 R8 2.65757 -0.00014 -0.00009 0.00113 0.00104 2.65861 R9 2.04171 0.00002 -0.00033 0.00049 0.00017 2.04188 R10 2.61968 0.00013 0.00065 -0.00152 -0.00086 2.61882 R11 2.79020 -0.00054 0.00176 -0.00090 0.00086 2.79106 R12 2.64125 -0.00013 0.00039 0.00052 0.00092 2.64217 R13 2.04631 0.00000 -0.00027 0.00045 0.00019 2.04650 R14 2.59257 -0.00002 -0.00005 -0.00025 -0.00030 2.59227 R15 2.03972 0.00007 -0.00030 0.00041 0.00010 2.03982 R16 2.56678 0.00045 -0.00099 -0.00011 -0.00109 2.56569 R17 2.27123 0.00192 -0.00177 0.00134 -0.00043 2.27080 R18 2.09220 -0.00017 -0.00013 0.00080 0.00068 2.09288 A1 1.86949 -0.00008 0.00204 -0.00144 0.00049 1.86998 A2 1.91361 -0.00002 0.00058 0.00034 0.00091 1.91452 A3 1.91532 0.00001 -0.00082 0.00090 0.00011 1.91544 A4 1.90458 -0.00002 0.00011 0.00045 0.00055 1.90513 A5 1.91156 -0.00004 -0.00142 0.00146 0.00008 1.91164 A6 1.94759 0.00014 -0.00034 -0.00170 -0.00204 1.94555 A7 1.84292 -0.00013 -0.00213 0.00473 0.00249 1.84541 A8 2.25273 -0.00035 0.00041 0.00002 0.00046 2.25319 A9 1.90114 0.00025 -0.00053 0.00027 -0.00031 1.90084 A10 2.12888 0.00010 0.00016 -0.00028 -0.00012 2.12877 A11 2.03138 -0.00015 0.00055 -0.00048 0.00005 2.03144 A12 2.15095 0.00007 -0.00012 0.00050 0.00039 2.15134 A13 2.10084 0.00008 -0.00043 -0.00002 -0.00044 2.10040 A14 2.12096 0.00010 -0.00108 0.00120 0.00013 2.12108 A15 2.08169 0.00012 0.00000 -0.00060 -0.00061 2.08109 A16 2.08054 -0.00022 0.00108 -0.00060 0.00048 2.08102 A17 2.12072 -0.00010 0.00098 -0.00102 -0.00004 2.12068 A18 2.07624 0.00011 -0.00093 0.00129 0.00036 2.07660 A19 2.08622 -0.00001 -0.00005 -0.00026 -0.00031 2.08591 A20 2.02871 0.00000 -0.00021 0.00034 0.00012 2.02883 A21 2.13675 -0.00006 0.00072 -0.00101 -0.00028 2.13647 A22 2.11773 0.00006 -0.00051 0.00067 0.00016 2.11789 A23 2.13570 0.00005 -0.00039 0.00024 -0.00014 2.13556 A24 1.90719 0.00017 0.00068 -0.00068 -0.00005 1.90714 A25 2.23999 -0.00022 -0.00026 0.00044 0.00021 2.24020 A26 1.84302 -0.00017 -0.00265 0.00514 0.00238 1.84540 A27 2.17327 -0.00009 0.00177 -0.00128 0.00047 2.17374 A28 1.99942 0.00027 -0.00004 -0.00110 -0.00116 1.99826 A29 2.10996 -0.00010 -0.00136 0.00259 0.00121 2.11117 D1 -0.31965 0.00016 -0.00788 0.02104 0.01319 -0.30646 D2 1.74483 0.00008 -0.00633 0.02094 0.01462 1.75945 D3 -2.39340 0.00026 -0.00691 0.01963 0.01275 -2.38065 D4 0.31600 -0.00017 0.00765 -0.02078 -0.01314 0.30286 D5 -1.75434 -0.00009 0.00581 -0.02061 -0.01480 -1.76913 D6 2.39218 -0.00023 0.00707 -0.01973 -0.01268 2.37950 D7 -2.96976 -0.00012 0.00541 -0.01236 -0.00693 -2.97669 D8 0.20334 -0.00008 0.00454 -0.01275 -0.00819 0.19514 D9 -3.10881 0.00004 -0.00001 -0.00096 -0.00097 -3.10977 D10 0.02869 0.00000 -0.00079 -0.00049 -0.00127 0.02742 D11 -0.00235 0.00000 0.00096 -0.00051 0.00044 -0.00191 D12 3.13515 -0.00004 0.00018 -0.00004 0.00014 3.13529 D13 3.11066 -0.00004 0.00066 0.00053 0.00117 3.11184 D14 -0.00663 0.00000 -0.00014 0.00027 0.00012 -0.00651 D15 -0.00210 0.00001 -0.00016 0.00016 0.00001 -0.00209 D16 -3.11939 0.00005 -0.00096 -0.00009 -0.00104 -3.12043 D17 0.00419 -0.00003 -0.00086 0.00017 -0.00069 0.00350 D18 -3.13548 -0.00009 -0.00043 -0.00062 -0.00105 -3.13653 D19 -3.13343 0.00001 -0.00011 -0.00029 -0.00040 -3.13383 D20 0.01009 -0.00005 0.00033 -0.00108 -0.00076 0.00933 D21 -0.00174 0.00006 -0.00003 0.00055 0.00052 -0.00122 D22 -3.13941 0.00001 0.00053 -0.00051 0.00001 -3.13940 D23 3.13793 0.00011 -0.00046 0.00134 0.00087 3.13880 D24 0.00026 0.00007 0.00009 0.00028 0.00037 0.00063 D25 -0.01353 0.00139 0.01462 0.00356 0.01818 0.00466 D26 -3.12028 -0.00131 -0.01446 -0.00377 -0.01823 -3.13851 D27 3.12994 0.00133 0.01504 0.00279 0.01783 -3.13541 D28 0.02319 -0.00136 -0.01403 -0.00455 -0.01858 0.00461 D29 -0.00263 -0.00005 0.00083 -0.00088 -0.00005 -0.00268 D30 3.13767 -0.00004 0.00011 -0.00021 -0.00010 3.13757 D31 3.13502 0.00000 0.00027 0.00019 0.00046 3.13547 D32 -0.00787 0.00001 -0.00045 0.00086 0.00041 -0.00746 D33 0.00453 0.00002 -0.00075 0.00054 -0.00021 0.00432 D34 3.11688 -0.00003 0.00022 0.00083 0.00105 3.11793 D35 -3.13578 0.00001 -0.00004 -0.00012 -0.00016 -3.13594 D36 -0.02343 -0.00003 0.00093 0.00017 0.00110 -0.02233 D37 -0.19212 0.00007 -0.00432 0.01235 0.00801 -0.18410 D38 2.97565 0.00011 -0.00517 0.01208 0.00689 2.98253 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.021465 0.001800 NO RMS Displacement 0.005366 0.001200 NO Predicted change in Energy=-7.382303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001116 0.005120 0.003980 2 8 0 0.021319 -0.047819 1.420416 3 6 0 1.340181 -0.017692 1.773345 4 6 0 1.907970 -0.219251 2.996943 5 6 0 3.306712 -0.085396 3.067027 6 6 0 4.060609 0.238222 1.950150 7 6 0 3.465664 0.445150 0.701905 8 6 0 2.101942 0.306338 0.649438 9 8 0 1.278411 0.474290 -0.416842 10 1 0 4.038229 0.701268 -0.176581 11 1 0 5.135092 0.328751 2.050610 12 6 0 3.987701 -0.296578 4.360503 13 8 0 3.430110 -0.585620 5.384964 14 1 0 5.087274 -0.168660 4.326753 15 1 0 1.338145 -0.465185 3.881439 16 1 0 -0.163943 -0.998542 -0.400332 17 1 0 -0.767645 0.698570 -0.326620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417570 0.000000 3 C 2.219069 1.365599 0.000000 4 C 3.555878 2.464605 1.363893 0.000000 5 C 4.507484 3.675125 2.354876 1.406878 0.000000 6 C 4.507927 4.083908 2.738153 2.436988 1.385822 7 C 3.561435 3.552856 2.424847 2.852198 2.429104 8 C 2.218292 2.246959 1.395866 2.413431 2.729407 9 O 1.424323 2.286568 2.245613 3.539953 4.069962 10 H 4.100671 4.387151 3.405668 3.931489 3.416862 11 H 5.536348 5.166200 3.820766 3.407370 2.132510 12 C 5.912967 4.943498 3.712213 2.488082 1.476965 13 O 6.407961 5.256113 4.211192 2.855482 2.374506 14 H 6.677243 5.841685 4.536892 3.446581 2.182715 15 H 4.128381 2.822208 2.155067 1.080517 2.163968 16 H 1.094554 2.062358 2.819455 4.054824 4.990176 17 H 1.086813 2.057109 3.060362 4.364331 5.360208 6 7 8 9 10 6 C 0.000000 7 C 1.398176 0.000000 8 C 2.352205 1.371772 0.000000 9 O 3.660465 2.456932 1.357705 0.000000 10 H 2.176671 1.079428 2.141841 2.779539 0.000000 11 H 1.082960 2.149313 3.341225 4.580773 2.510430 12 C 2.470046 3.769353 4.206138 5.545945 4.645792 13 O 3.588062 4.795288 4.998482 6.278070 5.740789 14 H 2.620655 4.018196 4.760302 6.117393 4.705027 15 H 3.411227 3.932490 3.409466 4.400159 5.011845 16 H 4.990109 4.058721 2.817616 2.061526 4.538465 17 H 5.357952 4.363828 3.056316 2.060289 4.808216 11 12 13 14 15 11 H 0.000000 12 C 2.653894 0.000000 13 O 3.854990 1.201653 0.000000 14 H 2.330350 1.107503 2.009940 0.000000 15 H 4.289414 2.697791 2.579032 3.787109 0.000000 16 H 5.987370 6.355663 6.823296 7.114022 4.568840 17 H 6.374190 6.750760 7.203644 7.529013 4.847313 16 17 16 H 0.000000 17 H 1.802797 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.883675 -0.682259 0.142424 2 8 0 1.729298 -1.469325 -0.097250 3 6 0 0.673261 -0.605552 -0.037725 4 6 0 -0.662713 -0.879850 -0.025971 5 6 0 -1.528539 0.228711 0.001301 6 6 0 -1.043643 1.526895 0.011216 7 6 0 0.328612 1.794440 -0.003976 8 6 0 1.159218 0.702938 -0.025789 9 8 0 2.515998 0.677462 -0.068922 10 1 0 0.722169 2.799559 -0.000212 11 1 0 -1.747382 2.349703 0.034437 12 6 0 -2.988125 0.003738 0.021811 13 8 0 -3.510898 -1.078241 0.021589 14 1 0 -3.595223 0.929847 0.039638 15 1 0 -1.061719 -1.883891 -0.040528 16 1 0 3.207964 -0.809520 1.180061 17 1 0 3.668529 -0.959229 -0.556471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8973096 0.7582313 0.6041659 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.3455821997 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.60D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000058 -0.000055 Ang= -0.01 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -534.095465316 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 -0.000904659 -0.000506707 -0.000902675 2 8 -0.000427689 -0.000409055 0.001248076 3 6 0.001013982 0.000345226 -0.001279349 4 6 0.000184223 0.000082564 0.000406013 5 6 -0.000723128 -0.000257156 0.000916046 6 6 0.000265492 0.000143914 -0.000408772 7 6 0.000027088 0.000071631 0.000209167 8 6 -0.000280951 -0.000401233 0.001554825 9 8 0.000501135 0.000235499 -0.001114843 10 1 0.000053785 -0.000005976 -0.000003700 11 1 -0.000057768 0.000006640 -0.000046140 12 6 0.001311278 0.000553598 -0.003048298 13 8 -0.000984041 -0.000419750 0.001840391 14 1 -0.000342993 -0.000010223 0.000310488 15 1 -0.000000409 -0.000001096 -0.000053470 16 1 0.000163331 0.000273301 0.000198390 17 1 0.000201325 0.000298822 0.000173852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048298 RMS 0.000755456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128075 RMS 0.000339238 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.25D-05 DEPred=-7.38D-05 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 2.5227D-01 1.5584D-01 Trust test= 7.11D-01 RLast= 5.19D-02 DXMaxT set to 1.56D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00416 0.01083 0.01758 0.02033 0.02078 Eigenvalues --- 0.02090 0.02160 0.02200 0.02200 0.02237 Eigenvalues --- 0.02288 0.07666 0.07929 0.10232 0.11639 Eigenvalues --- 0.11881 0.15955 0.16000 0.16003 0.16288 Eigenvalues --- 0.22248 0.22423 0.23601 0.24270 0.24740 Eigenvalues --- 0.24985 0.25711 0.32437 0.33650 0.34358 Eigenvalues --- 0.35079 0.35269 0.35470 0.35542 0.38032 Eigenvalues --- 0.39010 0.40905 0.42074 0.43755 0.46383 Eigenvalues --- 0.47314 0.47513 0.48143 0.56957 0.91138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.35785856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12231 0.01545 -0.28270 0.14493 Iteration 1 RMS(Cart)= 0.00742953 RMS(Int)= 0.00005017 Iteration 2 RMS(Cart)= 0.00006088 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67882 0.00088 0.00024 0.00148 0.00171 2.68053 R2 2.69158 0.00067 0.00040 0.00112 0.00151 2.69309 R3 2.06841 -0.00035 -0.00005 -0.00062 -0.00067 2.06773 R4 2.05378 -0.00001 0.00022 0.00029 0.00051 2.05429 R5 2.58061 0.00027 0.00016 -0.00024 -0.00008 2.58053 R6 2.57738 0.00015 -0.00013 0.00043 0.00030 2.57769 R7 2.63780 -0.00075 -0.00008 -0.00015 -0.00024 2.63757 R8 2.65861 -0.00043 0.00011 0.00009 0.00020 2.65881 R9 2.04188 -0.00004 0.00008 0.00004 0.00013 2.04201 R10 2.61882 0.00026 -0.00022 0.00062 0.00041 2.61924 R11 2.79106 -0.00081 -0.00031 -0.00065 -0.00096 2.79010 R12 2.64217 -0.00038 -0.00001 0.00034 0.00034 2.64251 R13 2.04650 -0.00006 0.00007 0.00002 0.00009 2.04659 R14 2.59227 -0.00002 -0.00002 0.00000 -0.00002 2.59226 R15 2.03982 0.00003 0.00007 0.00020 0.00028 2.04010 R16 2.56569 0.00068 0.00012 0.00025 0.00038 2.56607 R17 2.27080 0.00213 0.00035 0.00160 0.00195 2.27274 R18 2.09288 -0.00035 0.00008 -0.00040 -0.00032 2.09256 A1 1.86998 -0.00002 -0.00039 0.00232 0.00189 1.87187 A2 1.91452 -0.00007 -0.00005 0.00051 0.00047 1.91499 A3 1.91544 -0.00003 0.00018 -0.00130 -0.00111 1.91433 A4 1.90513 -0.00005 0.00002 0.00009 0.00013 1.90526 A5 1.91164 -0.00011 0.00031 -0.00213 -0.00182 1.90982 A6 1.94555 0.00026 -0.00010 0.00058 0.00048 1.94603 A7 1.84541 -0.00028 0.00068 0.00057 0.00120 1.84661 A8 2.25319 -0.00052 -0.00006 -0.00154 -0.00158 2.25161 A9 1.90084 0.00039 0.00009 0.00103 0.00111 1.90195 A10 2.12877 0.00013 -0.00004 0.00051 0.00047 2.12923 A11 2.03144 -0.00016 -0.00012 -0.00040 -0.00052 2.03092 A12 2.15134 0.00005 0.00006 0.00038 0.00044 2.15178 A13 2.10040 0.00011 0.00006 0.00002 0.00007 2.10047 A14 2.12108 0.00007 0.00025 0.00003 0.00028 2.12136 A15 2.08109 0.00023 -0.00005 0.00039 0.00034 2.08143 A16 2.08102 -0.00029 -0.00020 -0.00042 -0.00062 2.08039 A17 2.12068 -0.00011 -0.00022 0.00000 -0.00022 2.12046 A18 2.07660 0.00009 0.00024 0.00034 0.00057 2.07717 A19 2.08591 0.00001 -0.00002 -0.00034 -0.00036 2.08555 A20 2.02883 0.00000 0.00006 -0.00002 0.00003 2.02886 A21 2.13647 -0.00004 -0.00018 -0.00020 -0.00038 2.13609 A22 2.11789 0.00005 0.00013 0.00022 0.00035 2.11823 A23 2.13556 0.00007 0.00007 -0.00012 -0.00004 2.13552 A24 1.90714 0.00028 -0.00015 0.00142 0.00126 1.90840 A25 2.24020 -0.00035 0.00007 -0.00130 -0.00122 2.23898 A26 1.84540 -0.00033 0.00078 0.00014 0.00088 1.84628 A27 2.17374 -0.00018 -0.00034 0.00026 -0.00007 2.17367 A28 1.99826 0.00039 -0.00007 0.00097 0.00090 1.99917 A29 2.11117 -0.00021 0.00040 -0.00123 -0.00083 2.11034 D1 -0.30646 0.00013 0.00292 0.01481 0.01773 -0.28874 D2 1.75945 0.00002 0.00271 0.01653 0.01923 1.77867 D3 -2.38065 0.00028 0.00268 0.01673 0.01942 -2.36124 D4 0.30286 -0.00014 -0.00287 -0.01468 -0.01755 0.28531 D5 -1.76913 -0.00002 -0.00262 -0.01665 -0.01926 -1.78839 D6 2.37950 -0.00025 -0.00271 -0.01607 -0.01878 2.36072 D7 -2.97669 -0.00010 -0.00182 -0.00951 -0.01134 -2.98803 D8 0.19514 -0.00006 -0.00174 -0.00954 -0.01129 0.18385 D9 -3.10977 0.00002 -0.00007 -0.00003 -0.00011 -3.10988 D10 0.02742 0.00003 0.00005 -0.00015 -0.00010 0.02732 D11 -0.00191 -0.00002 -0.00017 0.00001 -0.00016 -0.00206 D12 3.13529 -0.00001 -0.00004 -0.00011 -0.00015 3.13514 D13 3.11184 -0.00004 -0.00004 0.00016 0.00012 3.11196 D14 -0.00651 0.00000 0.00004 0.00037 0.00041 -0.00609 D15 -0.00209 0.00001 0.00004 0.00017 0.00021 -0.00188 D16 -3.12043 0.00005 0.00012 0.00038 0.00050 -3.11993 D17 0.00350 0.00002 0.00011 -0.00002 0.00010 0.00360 D18 -3.13653 0.00000 -0.00003 -0.00070 -0.00074 -3.13727 D19 -3.13383 0.00001 -0.00001 0.00010 0.00009 -3.13374 D20 0.00933 0.00000 -0.00016 -0.00059 -0.00075 0.00858 D21 -0.00122 0.00000 0.00007 -0.00014 -0.00007 -0.00130 D22 -3.13940 -0.00001 -0.00011 -0.00027 -0.00038 -3.13977 D23 3.13880 0.00001 0.00021 0.00054 0.00076 3.13956 D24 0.00063 0.00001 0.00004 0.00042 0.00045 0.00109 D25 0.00466 -0.00009 -0.00068 -0.00010 -0.00078 0.00388 D26 -3.13851 0.00010 0.00068 0.00020 0.00088 -3.13763 D27 -3.13541 -0.00010 -0.00083 -0.00077 -0.00159 -3.13700 D28 0.00461 0.00008 0.00054 -0.00047 0.00007 0.00468 D29 -0.00268 -0.00001 -0.00020 0.00030 0.00010 -0.00258 D30 3.13757 -0.00001 -0.00004 0.00001 -0.00003 3.13754 D31 3.13547 0.00000 -0.00002 0.00043 0.00041 3.13589 D32 -0.00746 0.00000 0.00014 0.00014 0.00027 -0.00719 D33 0.00432 0.00001 0.00015 -0.00031 -0.00017 0.00416 D34 3.11793 -0.00004 0.00004 -0.00053 -0.00048 3.11745 D35 -3.13594 0.00000 0.00000 -0.00003 -0.00003 -3.13597 D36 -0.02233 -0.00004 -0.00011 -0.00024 -0.00035 -0.02268 D37 -0.18410 0.00005 0.00167 0.00891 0.01059 -0.17351 D38 2.98253 0.00009 0.00176 0.00911 0.01089 2.99342 Item Value Threshold Converged? Maximum Force 0.002128 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.029679 0.001800 NO RMS Displacement 0.007426 0.001200 NO Predicted change in Energy=-1.329309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000532 0.006967 0.003208 2 8 0 0.022747 -0.059773 1.419922 3 6 0 1.341616 -0.025027 1.772237 4 6 0 1.908691 -0.223765 2.996806 5 6 0 3.307099 -0.085751 3.067579 6 6 0 4.061145 0.239008 1.950863 7 6 0 3.466345 0.442931 0.701855 8 6 0 2.103070 0.300160 0.648612 9 8 0 1.280917 0.465528 -0.419386 10 1 0 4.039154 0.699908 -0.176403 11 1 0 5.135334 0.333192 2.051632 12 6 0 3.988040 -0.292466 4.361221 13 8 0 3.430322 -0.580756 5.387033 14 1 0 5.087030 -0.160736 4.328767 15 1 0 1.338958 -0.470428 3.881239 16 1 0 -0.179648 -0.990043 -0.410505 17 1 0 -0.761402 0.714015 -0.317582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418476 0.000000 3 C 2.220777 1.365558 0.000000 4 C 3.558090 2.463786 1.364053 0.000000 5 C 4.509921 3.674563 2.354723 1.406983 0.000000 6 C 4.510480 4.084095 2.738149 2.437461 1.386041 7 C 3.563343 3.553407 2.424701 2.852643 2.429303 8 C 2.219832 2.247714 1.395741 2.413773 2.729471 9 O 1.425123 2.289539 2.246673 3.541129 4.070411 10 H 4.102620 4.388268 3.405795 3.932086 3.417102 11 H 5.538916 5.166433 3.820822 3.408046 2.133098 12 C 5.915289 4.942563 3.711862 2.487979 1.476455 13 O 6.411065 5.255565 4.211683 2.855869 2.374885 14 H 6.679961 5.841107 4.536781 3.446727 2.182744 15 H 4.130528 2.821193 2.155522 1.080583 2.164162 16 H 1.094198 2.063208 2.830170 4.069166 5.007216 17 H 1.087081 2.057318 3.055522 4.358210 5.352723 6 7 8 9 10 6 C 0.000000 7 C 1.398354 0.000000 8 C 2.352372 1.371764 0.000000 9 O 3.660473 2.456377 1.357903 0.000000 10 H 2.176735 1.079576 2.142164 2.778821 0.000000 11 H 1.083008 2.149294 3.341284 4.580390 2.510026 12 C 2.469339 3.768810 4.205684 5.545924 4.645153 13 O 3.588483 4.795844 4.999024 6.279263 5.741306 14 H 2.620431 4.018149 4.760250 6.117488 4.704817 15 H 3.411738 3.932999 3.409920 4.401676 5.012505 16 H 5.007090 4.072349 2.827924 2.062042 4.550717 17 H 5.350555 4.357360 3.051231 2.059897 4.802652 11 12 13 14 15 11 H 0.000000 12 C 2.653664 0.000000 13 O 3.855809 1.202685 0.000000 14 H 2.330588 1.107332 2.010230 0.000000 15 H 4.290191 2.698090 2.579417 3.787379 0.000000 16 H 6.005173 6.373822 6.841845 7.133467 4.582055 17 H 6.366294 6.742507 7.196500 7.520499 4.841953 16 17 16 H 0.000000 17 H 1.803021 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.886164 -0.682719 0.133083 2 8 0 1.728086 -1.470452 -0.091429 3 6 0 0.673033 -0.605400 -0.034012 4 6 0 -0.662996 -0.880266 -0.023242 5 6 0 -1.528794 0.228500 0.001888 6 6 0 -1.044058 1.526985 0.010640 7 6 0 0.328397 1.794491 -0.003566 8 6 0 1.159005 0.702961 -0.023330 9 8 0 2.516038 0.679073 -0.065682 10 1 0 0.721663 2.799885 -0.000713 11 1 0 -1.747527 2.350142 0.031856 12 6 0 -2.988011 0.004295 0.020297 13 8 0 -3.511666 -1.078403 0.019279 14 1 0 -3.595461 0.930013 0.035627 15 1 0 -1.062046 -1.884373 -0.036997 16 1 0 3.228621 -0.815083 1.163845 17 1 0 3.658657 -0.955406 -0.581510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8965429 0.7580162 0.6038897 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.2273447959 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.61D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 -0.000092 -0.000006 Ang= -0.01 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -534.095489008 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000907121 -0.000166857 -0.000838182 2 8 -0.000052908 -0.000311868 0.000568516 3 6 0.000793784 0.000334277 -0.001035903 4 6 0.000379337 0.000097678 0.000177669 5 6 -0.000602176 -0.000237803 0.000731144 6 6 0.000070957 0.000108929 -0.000505996 7 6 0.000204628 0.000018747 0.000357821 8 6 -0.000255688 -0.000270083 0.001291400 9 8 0.000240023 -0.000042505 -0.000312127 10 1 -0.000044857 -0.000021514 0.000060786 11 1 -0.000113309 -0.000011731 0.000004754 12 6 0.000578113 0.000299413 -0.001430934 13 8 -0.000275158 -0.000107446 0.000462002 14 1 -0.000316956 -0.000061749 0.000241899 15 1 0.000012298 0.000020389 -0.000121776 16 1 0.000153648 0.000224564 0.000220532 17 1 0.000135384 0.000127560 0.000128394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430934 RMS 0.000453300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950828 RMS 0.000209016 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.37D-05 DEPred=-1.33D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 2.6209D-01 1.5354D-01 Trust test= 1.78D+00 RLast= 5.12D-02 DXMaxT set to 1.56D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00218 0.01083 0.01757 0.02032 0.02078 Eigenvalues --- 0.02086 0.02152 0.02200 0.02200 0.02235 Eigenvalues --- 0.02289 0.07710 0.08050 0.09919 0.11683 Eigenvalues --- 0.11892 0.15792 0.16000 0.16019 0.16062 Eigenvalues --- 0.22141 0.22449 0.23774 0.24034 0.24625 Eigenvalues --- 0.24880 0.26565 0.32598 0.33378 0.34317 Eigenvalues --- 0.35145 0.35250 0.35464 0.35548 0.36234 Eigenvalues --- 0.39012 0.41357 0.42154 0.44154 0.46938 Eigenvalues --- 0.47817 0.48064 0.49646 0.59144 0.99941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.37179148D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16752 -0.80731 -0.09130 -0.50002 0.23111 Iteration 1 RMS(Cart)= 0.01541183 RMS(Int)= 0.00022935 Iteration 2 RMS(Cart)= 0.00026809 RMS(Int)= 0.00008132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68053 0.00043 0.00212 0.00018 0.00226 2.68279 R2 2.69309 0.00034 0.00229 -0.00011 0.00215 2.69524 R3 2.06773 -0.00031 -0.00079 -0.00092 -0.00171 2.06602 R4 2.05429 -0.00005 0.00114 -0.00030 0.00085 2.05513 R5 2.58053 0.00022 -0.00001 -0.00037 -0.00036 2.58017 R6 2.57769 0.00001 0.00000 0.00013 0.00011 2.57780 R7 2.63757 -0.00095 0.00002 -0.00210 -0.00205 2.63552 R8 2.65881 -0.00049 0.00073 -0.00094 -0.00020 2.65861 R9 2.04201 -0.00011 0.00034 -0.00055 -0.00022 2.04179 R10 2.61924 0.00007 -0.00013 0.00038 0.00028 2.61952 R11 2.79010 -0.00066 -0.00133 -0.00072 -0.00206 2.78804 R12 2.64251 -0.00053 0.00067 -0.00085 -0.00017 2.64234 R13 2.04659 -0.00011 0.00028 -0.00050 -0.00021 2.04638 R14 2.59226 -0.00001 -0.00013 0.00004 -0.00011 2.59215 R15 2.04010 -0.00008 0.00048 -0.00050 -0.00003 2.04008 R16 2.56607 0.00040 0.00029 -0.00030 0.00001 2.56608 R17 2.27274 0.00055 0.00268 -0.00111 0.00157 2.27431 R18 2.09256 -0.00033 -0.00002 -0.00101 -0.00103 2.09153 A1 1.87187 -0.00035 0.00171 -0.00025 0.00109 1.87296 A2 1.91499 -0.00005 0.00076 -0.00074 0.00012 1.91511 A3 1.91433 0.00009 -0.00095 0.00005 -0.00082 1.91351 A4 1.90526 0.00002 0.00036 -0.00011 0.00036 1.90562 A5 1.90982 0.00009 -0.00158 -0.00007 -0.00157 1.90826 A6 1.94603 0.00018 -0.00024 0.00107 0.00082 1.94686 A7 1.84661 0.00000 0.00324 0.00150 0.00436 1.85097 A8 2.25161 -0.00029 -0.00176 -0.00048 -0.00211 2.24950 A9 1.90195 0.00026 0.00133 0.00060 0.00179 1.90374 A10 2.12923 0.00002 0.00043 -0.00009 0.00036 2.12959 A11 2.03092 -0.00002 -0.00076 0.00054 -0.00025 2.03067 A12 2.15178 -0.00005 0.00073 -0.00057 0.00017 2.15196 A13 2.10047 0.00007 0.00004 0.00003 0.00008 2.10056 A14 2.12136 -0.00001 0.00075 -0.00076 0.00000 2.12137 A15 2.08143 0.00019 0.00013 0.00064 0.00076 2.08219 A16 2.08039 -0.00018 -0.00088 0.00012 -0.00077 2.07963 A17 2.12046 -0.00009 -0.00061 0.00020 -0.00040 2.12006 A18 2.07717 0.00003 0.00114 -0.00056 0.00058 2.07775 A19 2.08555 0.00006 -0.00054 0.00036 -0.00018 2.08537 A20 2.02886 0.00000 0.00016 -0.00006 0.00008 2.02894 A21 2.13609 0.00000 -0.00082 0.00050 -0.00030 2.13579 A22 2.11823 0.00000 0.00065 -0.00045 0.00022 2.11845 A23 2.13552 0.00009 0.00002 0.00017 0.00021 2.13573 A24 1.90840 0.00007 0.00120 0.00021 0.00128 1.90968 A25 2.23898 -0.00016 -0.00123 -0.00036 -0.00147 2.23751 A26 1.84628 0.00006 0.00299 0.00172 0.00434 1.85061 A27 2.17367 -0.00020 -0.00050 0.00003 -0.00049 2.17319 A28 1.99917 0.00034 0.00052 0.00172 0.00222 2.00138 A29 2.11034 -0.00015 0.00004 -0.00175 -0.00173 2.10862 D1 -0.28874 0.00016 0.02908 0.01106 0.04012 -0.24862 D2 1.77867 -0.00004 0.03093 0.01038 0.04124 1.81992 D3 -2.36124 0.00021 0.03050 0.01126 0.04181 -2.31943 D4 0.28531 -0.00015 -0.02878 -0.01079 -0.03955 0.24576 D5 -1.78839 0.00009 -0.03086 -0.00970 -0.04051 -1.82890 D6 2.36072 -0.00020 -0.02980 -0.01091 -0.04076 2.31996 D7 -2.98803 -0.00006 -0.01806 -0.00570 -0.02382 -3.01185 D8 0.18385 -0.00004 -0.01827 -0.00696 -0.02531 0.15854 D9 -3.10988 0.00000 -0.00057 -0.00157 -0.00214 -3.11202 D10 0.02732 0.00001 -0.00039 -0.00125 -0.00165 0.02567 D11 -0.00206 -0.00002 -0.00032 -0.00015 -0.00046 -0.00253 D12 3.13514 -0.00001 -0.00015 0.00017 0.00003 3.13517 D13 3.11196 -0.00002 0.00043 0.00148 0.00193 3.11389 D14 -0.00609 0.00000 0.00058 0.00039 0.00098 -0.00512 D15 -0.00188 0.00001 0.00029 0.00033 0.00062 -0.00127 D16 -3.11993 0.00002 0.00044 -0.00076 -0.00034 -3.12028 D17 0.00360 0.00001 0.00013 -0.00007 0.00005 0.00365 D18 -3.13727 0.00000 -0.00110 -0.00004 -0.00115 -3.13841 D19 -3.13374 0.00000 -0.00004 -0.00038 -0.00043 -3.13417 D20 0.00858 0.00000 -0.00127 -0.00035 -0.00162 0.00696 D21 -0.00130 0.00000 0.00011 0.00012 0.00024 -0.00106 D22 -3.13977 -0.00001 -0.00063 -0.00002 -0.00064 -3.14042 D23 3.13956 0.00001 0.00135 0.00009 0.00143 3.14100 D24 0.00109 0.00000 0.00061 -0.00005 0.00056 0.00164 D25 0.00388 -0.00002 0.00000 -0.00006 -0.00007 0.00381 D26 -3.13763 0.00003 -0.00004 -0.00008 -0.00012 -3.13775 D27 -3.13700 -0.00003 -0.00121 -0.00003 -0.00124 -3.13824 D28 0.00468 0.00002 -0.00125 -0.00005 -0.00129 0.00338 D29 -0.00258 -0.00001 -0.00016 0.00005 -0.00011 -0.00268 D30 3.13754 0.00000 -0.00010 0.00004 -0.00005 3.13749 D31 3.13589 0.00000 0.00059 0.00019 0.00078 3.13666 D32 -0.00719 0.00000 0.00065 0.00018 0.00084 -0.00635 D33 0.00416 0.00001 -0.00004 -0.00026 -0.00030 0.00385 D34 3.11745 -0.00001 -0.00017 0.00105 0.00089 3.11834 D35 -3.13597 0.00000 -0.00009 -0.00026 -0.00036 -3.13633 D36 -0.02268 -0.00001 -0.00023 0.00105 0.00083 -0.02185 D37 -0.17351 0.00004 0.01730 0.00629 0.02367 -0.14984 D38 2.99342 0.00005 0.01743 0.00512 0.02261 3.01603 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.063033 0.001800 NO RMS Displacement 0.015388 0.001200 NO Predicted change in Energy=-1.905055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004662 0.010816 0.001298 2 8 0 0.026729 -0.085554 1.417348 3 6 0 1.345019 -0.039467 1.769781 4 6 0 1.910886 -0.232012 2.995965 5 6 0 3.308232 -0.085615 3.068754 6 6 0 4.062327 0.241001 1.952429 7 6 0 3.467962 0.438657 0.702307 8 6 0 2.105676 0.287792 0.647566 9 8 0 1.285684 0.445538 -0.423249 10 1 0 4.040633 0.696993 -0.175626 11 1 0 5.135637 0.342458 2.054285 12 6 0 3.988505 -0.283431 4.362897 13 8 0 3.430511 -0.571479 5.389599 14 1 0 5.086325 -0.145934 4.333510 15 1 0 1.341148 -0.480317 3.879795 16 1 0 -0.213004 -0.971561 -0.430926 17 1 0 -0.748721 0.745078 -0.298633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419673 0.000000 3 C 2.225242 1.365365 0.000000 4 C 3.563190 2.462423 1.364113 0.000000 5 C 4.515955 3.673609 2.354498 1.406878 0.000000 6 C 4.516669 4.083993 2.737843 2.437500 1.386188 7 C 3.568415 3.553614 2.423838 2.852219 2.429083 8 C 2.224389 2.248105 1.394655 2.413113 2.729051 9 O 1.426260 2.292341 2.246805 3.541324 4.070247 10 H 4.106891 4.388779 3.404896 3.931649 3.416853 11 H 5.545035 5.166219 3.820417 3.408195 2.133495 12 C 5.920769 4.940757 3.711035 2.487498 1.475367 13 O 6.416640 5.253630 4.211341 2.855518 2.374308 14 H 6.686612 5.840133 4.536674 3.446716 2.182857 15 H 4.134629 2.819074 2.155579 1.080468 2.164023 16 H 1.093292 2.063637 2.852954 4.098954 5.042991 17 H 1.087530 2.058121 3.045914 4.345410 5.337434 6 7 8 9 10 6 C 0.000000 7 C 1.398264 0.000000 8 C 2.352305 1.371707 0.000000 9 O 3.659976 2.455456 1.357909 0.000000 10 H 2.176469 1.079562 2.142230 2.777462 0.000000 11 H 1.082895 2.149008 3.341034 4.579403 2.509428 12 C 2.467961 3.767266 4.204167 5.544712 4.643505 13 O 3.587959 4.795048 4.998040 6.278838 5.740470 14 H 2.620656 4.018268 4.760102 6.117309 4.704923 15 H 3.411722 3.932465 3.409075 4.401871 5.011957 16 H 5.042732 4.101518 2.850508 2.062594 4.576318 17 H 5.335499 4.344674 3.041708 2.060111 4.791175 11 12 13 14 15 11 H 0.000000 12 C 2.652798 0.000000 13 O 3.855782 1.203514 0.000000 14 H 2.331485 1.106788 2.009511 0.000000 15 H 4.290406 2.698268 2.579391 3.787350 0.000000 16 H 6.042423 6.411469 6.878501 7.173869 4.608581 17 H 6.350117 6.725251 7.180201 7.503227 4.829948 16 17 16 H 0.000000 17 H 1.803148 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.892105 -0.683278 0.113192 2 8 0 1.726626 -1.470930 -0.078478 3 6 0 0.672699 -0.604423 -0.027236 4 6 0 -0.663184 -0.880373 -0.018688 5 6 0 -1.529589 0.227871 0.002378 6 6 0 -1.045553 1.526785 0.009429 7 6 0 0.326792 1.794482 -0.002820 8 6 0 1.157671 0.703168 -0.018769 9 8 0 2.514851 0.681533 -0.057648 10 1 0 0.719580 2.800051 -0.001297 11 1 0 -1.748984 2.349914 0.026894 12 6 0 -2.987828 0.004174 0.016737 13 8 0 -3.511551 -1.079412 0.015539 14 1 0 -3.596865 0.928241 0.029149 15 1 0 -1.061514 -1.884663 -0.030779 16 1 0 3.271622 -0.826727 1.128415 17 1 0 3.638069 -0.946776 -0.633018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8972361 0.7577618 0.6035540 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.1365738127 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.61D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 -0.000191 -0.000172 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -534.095512268 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -0.000099813 0.000158944 -0.000208521 2 8 0.000040906 -0.000164131 0.000078233 3 6 0.000139744 0.000203229 -0.000506426 4 6 0.000503445 0.000039992 0.000062135 5 6 -0.000416069 -0.000084292 0.000289679 6 6 -0.000114473 0.000091191 -0.000550417 7 6 0.000389147 -0.000046187 0.000375874 8 6 -0.000331426 -0.000062734 0.000500131 9 8 -0.000052836 -0.000155298 0.000025562 10 1 -0.000083717 -0.000011047 0.000034554 11 1 -0.000063905 -0.000017984 0.000053665 12 6 -0.000093272 -0.000163842 0.000193617 13 8 0.000181744 0.000142780 -0.000431134 14 1 -0.000084927 0.000011672 0.000037158 15 1 -0.000032897 0.000016021 -0.000080371 16 1 0.000057563 0.000074799 0.000087496 17 1 0.000060786 -0.000033112 0.000038764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550417 RMS 0.000213827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497796 RMS 0.000112327 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.33D-05 DEPred=-1.91D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.6209D-01 3.3300D-01 Trust test= 1.22D+00 RLast= 1.11D-01 DXMaxT set to 2.62D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00163 0.01083 0.01758 0.02031 0.02078 Eigenvalues --- 0.02083 0.02157 0.02199 0.02200 0.02236 Eigenvalues --- 0.02299 0.07695 0.08194 0.09671 0.11687 Eigenvalues --- 0.11900 0.15472 0.16000 0.16031 0.16161 Eigenvalues --- 0.22044 0.22451 0.23704 0.23891 0.24634 Eigenvalues --- 0.24896 0.26463 0.31763 0.33190 0.34311 Eigenvalues --- 0.35181 0.35269 0.35468 0.35551 0.36001 Eigenvalues --- 0.39122 0.41347 0.42152 0.44164 0.46749 Eigenvalues --- 0.47559 0.48211 0.49830 0.54226 0.98224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.64144227D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51535 -0.83695 0.30227 0.03102 -0.01169 Iteration 1 RMS(Cart)= 0.00616021 RMS(Int)= 0.00004198 Iteration 2 RMS(Cart)= 0.00004516 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68279 0.00002 0.00060 -0.00003 0.00056 2.68335 R2 2.69524 -0.00011 0.00061 -0.00045 0.00015 2.69539 R3 2.06602 -0.00011 -0.00066 -0.00011 -0.00077 2.06525 R4 2.05513 -0.00008 0.00028 -0.00014 0.00015 2.05528 R5 2.58017 -0.00002 -0.00017 -0.00025 -0.00041 2.57975 R6 2.57780 0.00003 -0.00004 0.00016 0.00011 2.57791 R7 2.63552 -0.00050 -0.00096 -0.00042 -0.00137 2.63414 R8 2.65861 -0.00040 -0.00015 -0.00071 -0.00085 2.65776 R9 2.04179 -0.00005 -0.00015 0.00001 -0.00014 2.04165 R10 2.61952 0.00007 0.00000 0.00025 0.00026 2.61977 R11 2.78804 -0.00017 -0.00073 0.00001 -0.00072 2.78732 R12 2.64234 -0.00047 -0.00018 -0.00081 -0.00099 2.64134 R13 2.04638 -0.00006 -0.00014 -0.00003 -0.00017 2.04620 R14 2.59215 0.00011 -0.00005 0.00032 0.00027 2.59242 R15 2.04008 -0.00008 -0.00010 -0.00009 -0.00019 2.03989 R16 2.56608 0.00003 -0.00013 -0.00016 -0.00029 2.56579 R17 2.27431 -0.00049 0.00017 -0.00041 -0.00024 2.27407 R18 2.09153 -0.00008 -0.00041 0.00010 -0.00031 2.09121 A1 1.87296 -0.00008 -0.00004 0.00087 0.00073 1.87369 A2 1.91511 -0.00005 -0.00008 -0.00035 -0.00040 1.91471 A3 1.91351 0.00004 -0.00006 0.00009 0.00005 1.91356 A4 1.90562 -0.00001 0.00015 -0.00034 -0.00016 1.90546 A5 1.90826 0.00005 -0.00021 0.00000 -0.00020 1.90806 A6 1.94686 0.00004 0.00023 -0.00022 0.00001 1.94686 A7 1.85097 -0.00004 0.00189 -0.00035 0.00144 1.85241 A8 2.24950 -0.00005 -0.00057 -0.00011 -0.00065 2.24885 A9 1.90374 0.00010 0.00056 0.00035 0.00087 1.90460 A10 2.12959 -0.00005 0.00003 -0.00020 -0.00017 2.12943 A11 2.03067 0.00006 0.00004 0.00021 0.00024 2.03090 A12 2.15196 -0.00010 -0.00005 -0.00053 -0.00057 2.15138 A13 2.10056 0.00004 0.00001 0.00032 0.00033 2.10089 A14 2.12137 -0.00004 -0.00009 -0.00010 -0.00019 2.12118 A15 2.08219 0.00006 0.00027 0.00004 0.00032 2.08251 A16 2.07963 -0.00002 -0.00019 0.00006 -0.00013 2.07950 A17 2.12006 0.00000 -0.00014 0.00010 -0.00003 2.12003 A18 2.07775 -0.00006 0.00012 -0.00041 -0.00030 2.07746 A19 2.08537 0.00006 0.00002 0.00031 0.00033 2.08569 A20 2.02894 0.00000 0.00003 -0.00002 0.00000 2.02895 A21 2.13579 0.00005 -0.00003 0.00035 0.00033 2.13612 A22 2.11845 -0.00005 0.00000 -0.00033 -0.00033 2.11812 A23 2.13573 0.00003 0.00012 0.00002 0.00015 2.13588 A24 1.90968 0.00002 0.00025 0.00029 0.00051 1.91019 A25 2.23751 -0.00005 -0.00036 -0.00029 -0.00062 2.23690 A26 1.85061 0.00002 0.00199 -0.00025 0.00163 1.85225 A27 2.17319 -0.00009 -0.00023 -0.00016 -0.00039 2.17280 A28 2.00138 0.00008 0.00082 -0.00027 0.00056 2.00194 A29 2.10862 0.00001 -0.00061 0.00043 -0.00017 2.10845 D1 -0.24862 0.00007 0.01509 0.00305 0.01813 -0.23049 D2 1.81992 -0.00002 0.01520 0.00295 0.01813 1.83805 D3 -2.31943 0.00003 0.01540 0.00250 0.01791 -2.30151 D4 0.24576 -0.00007 -0.01485 -0.00301 -0.01786 0.22790 D5 -1.82890 0.00004 -0.01481 -0.00290 -0.01770 -1.84660 D6 2.31996 -0.00003 -0.01506 -0.00241 -0.01749 2.30247 D7 -3.01185 -0.00002 -0.00867 -0.00067 -0.00936 -3.02121 D8 0.15854 -0.00003 -0.00948 -0.00200 -0.01151 0.14703 D9 -3.11202 -0.00003 -0.00109 -0.00135 -0.00245 -3.11447 D10 0.02567 -0.00002 -0.00083 -0.00113 -0.00197 0.02370 D11 -0.00253 0.00000 -0.00018 0.00014 -0.00004 -0.00257 D12 3.13517 0.00001 0.00007 0.00036 0.00044 3.13560 D13 3.11389 0.00002 0.00098 0.00121 0.00219 3.11608 D14 -0.00512 0.00000 0.00037 0.00006 0.00043 -0.00469 D15 -0.00127 0.00000 0.00025 -0.00002 0.00023 -0.00104 D16 -3.12028 -0.00002 -0.00036 -0.00117 -0.00153 -3.12181 D17 0.00365 0.00000 0.00000 -0.00010 -0.00010 0.00354 D18 -3.13841 0.00001 -0.00034 0.00030 -0.00004 -3.13845 D19 -3.13417 0.00000 -0.00025 -0.00031 -0.00056 -3.13473 D20 0.00696 0.00000 -0.00059 0.00009 -0.00050 0.00645 D21 -0.00106 0.00000 0.00014 -0.00007 0.00007 -0.00099 D22 -3.14042 0.00000 -0.00021 0.00016 -0.00005 -3.14047 D23 3.14100 -0.00001 0.00047 -0.00046 0.00001 3.14100 D24 0.00164 0.00000 0.00012 -0.00024 -0.00011 0.00153 D25 0.00381 -0.00003 -0.00037 -0.00013 -0.00051 0.00330 D26 -3.13775 0.00003 0.00021 -0.00022 -0.00001 -3.13776 D27 -3.13824 -0.00003 -0.00070 0.00025 -0.00045 -3.13869 D28 0.00338 0.00003 -0.00012 0.00017 0.00005 0.00343 D29 -0.00268 0.00000 -0.00008 0.00019 0.00011 -0.00257 D30 3.13749 0.00001 -0.00001 0.00033 0.00032 3.13781 D31 3.13666 0.00000 0.00027 -0.00004 0.00023 3.13690 D32 -0.00635 0.00000 0.00035 0.00010 0.00045 -0.00591 D33 0.00385 0.00000 -0.00011 -0.00015 -0.00026 0.00359 D34 3.11834 0.00003 0.00063 0.00124 0.00187 3.12021 D35 -3.13633 -0.00001 -0.00018 -0.00029 -0.00047 -3.13680 D36 -0.02185 0.00002 0.00056 0.00110 0.00166 -0.02019 D37 -0.14984 0.00003 0.00886 0.00187 0.01076 -0.13909 D38 3.01603 0.00001 0.00820 0.00063 0.00885 3.02487 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.024784 0.001800 NO RMS Displacement 0.006157 0.001200 NO Predicted change in Energy=-2.734035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005853 0.012324 0.000844 2 8 0 0.028496 -0.096636 1.416209 3 6 0 1.346277 -0.044521 1.768857 4 6 0 1.912000 -0.234718 2.995538 5 6 0 3.308514 -0.085191 3.069190 6 6 0 4.062557 0.242085 1.952856 7 6 0 3.468609 0.437183 0.702721 8 6 0 2.106531 0.283367 0.647456 9 8 0 1.287723 0.436573 -0.424732 10 1 0 4.040835 0.695662 -0.175336 11 1 0 5.135460 0.346043 2.055517 12 6 0 3.988516 -0.280202 4.363465 13 8 0 3.430342 -0.568065 5.389974 14 1 0 5.085900 -0.140369 4.335017 15 1 0 1.341960 -0.483945 3.878824 16 1 0 -0.226119 -0.963757 -0.438642 17 1 0 -0.742859 0.757131 -0.290658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419969 0.000000 3 C 2.226513 1.365146 0.000000 4 C 3.564742 2.461896 1.364172 0.000000 5 C 4.517664 3.673009 2.354335 1.406426 0.000000 6 C 4.518308 4.083671 2.737549 2.437093 1.386324 7 C 3.570017 3.553647 2.423423 2.851577 2.428720 8 C 2.225699 2.248025 1.393929 2.412415 2.728625 9 O 1.426338 2.293257 2.246488 3.540988 4.069806 10 H 4.107758 4.388578 3.404174 3.930902 3.416574 11 H 5.546724 5.165826 3.820029 3.407582 2.133361 12 C 5.922248 4.939815 3.710656 2.487009 1.474985 13 O 6.417711 5.252200 4.210690 2.854786 2.373614 14 H 6.688372 5.839408 4.536424 3.446265 2.182765 15 H 4.135410 2.817741 2.155243 1.080395 2.163758 16 H 1.092886 2.063298 2.861900 4.110553 5.056718 17 H 1.087607 2.058472 3.041174 4.339485 5.330264 6 7 8 9 10 6 C 0.000000 7 C 1.397739 0.000000 8 C 2.351981 1.371849 0.000000 9 O 3.659297 2.455079 1.357757 0.000000 10 H 2.176099 1.079462 2.142080 2.776499 0.000000 11 H 1.082805 2.148664 3.340805 4.578745 2.509411 12 C 2.467652 3.766430 4.203357 5.543905 4.642819 13 O 3.587453 4.793988 4.996888 6.277811 5.739545 14 H 2.620723 4.017806 4.759653 6.116716 4.704720 15 H 3.411469 3.931761 3.408090 4.401237 5.011149 16 H 5.056289 4.112950 2.859402 2.062240 4.585837 17 H 5.328288 4.338852 3.037027 2.060097 4.785479 11 12 13 14 15 11 H 0.000000 12 C 2.652223 0.000000 13 O 3.855077 1.203388 0.000000 14 H 2.331345 1.106623 2.009161 0.000000 15 H 4.289985 2.698268 2.579145 3.787247 0.000000 16 H 6.056644 6.425778 6.891955 7.189112 4.618398 17 H 6.342568 6.717354 7.172261 7.495119 4.824036 16 17 16 H 0.000000 17 H 1.802880 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.893914 -0.683290 0.105064 2 8 0 1.725978 -1.471088 -0.072734 3 6 0 0.672640 -0.603990 -0.025366 4 6 0 -0.663282 -0.880057 -0.017499 5 6 0 -1.529778 0.227566 0.002227 6 6 0 -1.045870 1.526675 0.008817 7 6 0 0.325942 1.794398 -0.002669 8 6 0 1.157027 0.703047 -0.017540 9 8 0 2.514149 0.682385 -0.053530 10 1 0 0.718924 2.799784 -0.001201 11 1 0 -1.749607 2.349446 0.025196 12 6 0 -2.987648 0.003929 0.015731 13 8 0 -3.510898 -1.079746 0.014387 14 1 0 -3.597120 0.927524 0.027118 15 1 0 -1.060915 -1.884555 -0.028729 16 1 0 3.288320 -0.831412 1.113479 17 1 0 3.628894 -0.942873 -0.653428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8979804 0.7578413 0.6035606 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.1687931965 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.60D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000075 -0.000074 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -534.095516262 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.000019068 0.000056813 -0.000095454 2 8 0.000010707 -0.000025009 -0.000005216 3 6 -0.000020826 0.000073505 -0.000167128 4 6 0.000246613 -0.000009649 0.000080152 5 6 -0.000171883 -0.000015547 0.000060540 6 6 -0.000015016 0.000041715 -0.000245139 7 6 0.000195191 -0.000020846 0.000145574 8 6 -0.000126208 -0.000012269 0.000127552 9 8 -0.000075219 -0.000039874 0.000020288 10 1 -0.000033953 0.000005265 -0.000016248 11 1 -0.000000123 -0.000005877 0.000035763 12 6 -0.000075857 -0.000093255 0.000211541 13 8 0.000085408 0.000044676 -0.000139432 14 1 0.000014915 0.000009730 -0.000011656 15 1 -0.000033200 0.000001048 -0.000018907 16 1 -0.000015336 -0.000003437 0.000005194 17 1 -0.000004282 -0.000006988 0.000012578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246613 RMS 0.000088884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169722 RMS 0.000041232 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.99D-06 DEPred=-2.73D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 4.4078D-01 1.4606D-01 Trust test= 1.46D+00 RLast= 4.87D-02 DXMaxT set to 2.62D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00127 0.01083 0.01758 0.02031 0.02078 Eigenvalues --- 0.02082 0.02157 0.02199 0.02201 0.02236 Eigenvalues --- 0.02291 0.07717 0.08118 0.09652 0.11678 Eigenvalues --- 0.11906 0.15136 0.16001 0.16027 0.16106 Eigenvalues --- 0.21889 0.22454 0.23093 0.23835 0.24651 Eigenvalues --- 0.24908 0.26176 0.31404 0.33060 0.34305 Eigenvalues --- 0.35190 0.35284 0.35471 0.35519 0.36297 Eigenvalues --- 0.39019 0.41013 0.41741 0.42334 0.46336 Eigenvalues --- 0.47428 0.48052 0.49896 0.55908 0.93891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.26540181D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28328 -0.26156 -0.06677 0.04373 0.00133 Iteration 1 RMS(Cart)= 0.00201838 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68335 0.00002 0.00013 0.00011 0.00024 2.68360 R2 2.69539 -0.00005 0.00002 -0.00006 -0.00004 2.69535 R3 2.06525 0.00001 -0.00022 0.00008 -0.00014 2.06511 R4 2.05528 -0.00001 0.00004 0.00004 0.00008 2.05536 R5 2.57975 0.00003 -0.00012 0.00006 -0.00006 2.57969 R6 2.57791 0.00012 0.00002 0.00026 0.00028 2.57819 R7 2.63414 -0.00013 -0.00042 -0.00009 -0.00051 2.63363 R8 2.65776 -0.00011 -0.00026 -0.00011 -0.00037 2.65739 R9 2.04165 0.00000 -0.00005 0.00004 -0.00001 2.04165 R10 2.61977 0.00011 0.00006 0.00024 0.00030 2.62007 R11 2.78732 0.00007 -0.00021 0.00032 0.00011 2.78743 R12 2.64134 -0.00012 -0.00030 -0.00008 -0.00038 2.64096 R13 2.04620 0.00000 -0.00006 0.00005 -0.00001 2.04620 R14 2.59242 0.00011 0.00007 0.00020 0.00028 2.59270 R15 2.03989 0.00000 -0.00007 0.00005 -0.00002 2.03987 R16 2.56579 0.00006 -0.00010 0.00013 0.00003 2.56582 R17 2.27407 -0.00017 -0.00012 -0.00002 -0.00014 2.27393 R18 2.09121 0.00002 -0.00010 0.00011 0.00002 2.09123 A1 1.87369 -0.00005 0.00014 -0.00009 0.00004 1.87374 A2 1.91471 0.00000 -0.00013 0.00008 -0.00005 1.91466 A3 1.91356 0.00001 0.00005 -0.00015 -0.00011 1.91346 A4 1.90546 0.00002 -0.00004 0.00024 0.00020 1.90566 A5 1.90806 0.00003 -0.00001 0.00004 0.00004 1.90810 A6 1.94686 -0.00001 0.00000 -0.00012 -0.00011 1.94675 A7 1.85241 0.00002 0.00045 0.00016 0.00059 1.85300 A8 2.24885 0.00002 -0.00016 0.00010 -0.00005 2.24879 A9 1.90460 0.00000 0.00023 -0.00004 0.00019 1.90479 A10 2.12943 -0.00003 -0.00006 -0.00005 -0.00011 2.12931 A11 2.03090 0.00004 0.00009 0.00010 0.00018 2.03109 A12 2.15138 -0.00006 -0.00018 -0.00023 -0.00041 2.15097 A13 2.10089 0.00002 0.00009 0.00013 0.00023 2.10112 A14 2.12118 -0.00003 -0.00007 -0.00008 -0.00015 2.12103 A15 2.08251 0.00002 0.00009 0.00006 0.00016 2.08266 A16 2.07950 0.00000 -0.00003 0.00002 -0.00001 2.07949 A17 2.12003 0.00001 -0.00001 0.00002 0.00001 2.12004 A18 2.07746 -0.00004 -0.00010 -0.00017 -0.00027 2.07719 A19 2.08569 0.00003 0.00011 0.00016 0.00026 2.08596 A20 2.02895 0.00001 0.00000 0.00004 0.00005 2.02899 A21 2.13612 0.00003 0.00010 0.00018 0.00028 2.13640 A22 2.11812 -0.00004 -0.00010 -0.00023 -0.00033 2.11779 A23 2.13588 0.00000 0.00005 -0.00003 0.00002 2.13590 A24 1.91019 -0.00001 0.00012 0.00001 0.00012 1.91032 A25 2.23690 0.00000 -0.00015 0.00002 -0.00013 2.23676 A26 1.85225 0.00004 0.00051 0.00014 0.00064 1.85289 A27 2.17280 0.00002 -0.00012 0.00021 0.00009 2.17289 A28 2.00194 -0.00002 0.00017 -0.00025 -0.00008 2.00186 A29 2.10845 0.00000 -0.00005 0.00004 -0.00001 2.10843 D1 -0.23049 0.00001 0.00519 0.00067 0.00585 -0.22464 D2 1.83805 0.00001 0.00515 0.00094 0.00609 1.84414 D3 -2.30151 0.00000 0.00509 0.00075 0.00584 -2.29567 D4 0.22790 -0.00001 -0.00511 -0.00064 -0.00575 0.22216 D5 -1.84660 0.00001 -0.00501 -0.00081 -0.00582 -1.85242 D6 2.30247 -0.00002 -0.00498 -0.00085 -0.00583 2.29665 D7 -3.02121 0.00000 -0.00265 -0.00015 -0.00280 -3.02401 D8 0.14703 -0.00001 -0.00329 -0.00045 -0.00374 0.14329 D9 -3.11447 -0.00001 -0.00073 -0.00011 -0.00084 -3.11531 D10 0.02370 -0.00001 -0.00059 -0.00028 -0.00087 0.02284 D11 -0.00257 0.00000 -0.00002 0.00023 0.00021 -0.00236 D12 3.13560 0.00000 0.00013 0.00006 0.00019 3.13579 D13 3.11608 0.00001 0.00066 0.00022 0.00088 3.11696 D14 -0.00469 0.00000 0.00012 0.00006 0.00018 -0.00450 D15 -0.00104 0.00000 0.00007 -0.00006 0.00001 -0.00102 D16 -3.12181 -0.00001 -0.00046 -0.00022 -0.00068 -3.12249 D17 0.00354 0.00000 -0.00003 -0.00023 -0.00027 0.00328 D18 -3.13845 0.00000 0.00000 -0.00009 -0.00009 -3.13855 D19 -3.13473 0.00000 -0.00017 -0.00007 -0.00024 -3.13497 D20 0.00645 0.00000 -0.00014 0.00008 -0.00007 0.00639 D21 -0.00099 0.00000 0.00003 0.00006 0.00009 -0.00090 D22 -3.14047 0.00000 -0.00001 0.00002 0.00001 -3.14046 D23 3.14100 0.00000 0.00000 -0.00008 -0.00008 3.14092 D24 0.00153 0.00000 -0.00004 -0.00013 -0.00017 0.00136 D25 0.00330 -0.00001 -0.00013 -0.00013 -0.00026 0.00304 D26 -3.13776 0.00001 -0.00002 -0.00005 -0.00007 -3.13783 D27 -3.13869 -0.00001 -0.00011 0.00001 -0.00009 -3.13878 D28 0.00343 0.00001 0.00001 0.00009 0.00010 0.00353 D29 -0.00257 0.00000 0.00002 0.00011 0.00014 -0.00243 D30 3.13781 0.00000 0.00009 -0.00002 0.00007 3.13789 D31 3.13690 0.00000 0.00006 0.00016 0.00022 3.13712 D32 -0.00591 0.00000 0.00013 0.00003 0.00016 -0.00575 D33 0.00359 0.00000 -0.00007 -0.00012 -0.00019 0.00340 D34 3.12021 0.00001 0.00057 0.00008 0.00065 3.12086 D35 -3.13680 0.00000 -0.00014 0.00001 -0.00013 -3.13693 D36 -0.02019 0.00001 0.00050 0.00021 0.00071 -0.01948 D37 -0.13909 0.00000 0.00307 0.00034 0.00342 -0.13567 D38 3.02487 -0.00001 0.00250 0.00017 0.00267 3.02754 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008525 0.001800 NO RMS Displacement 0.002018 0.001200 NO Predicted change in Energy=-3.388549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006315 0.012785 0.000484 2 8 0 0.029035 -0.100164 1.415642 3 6 0 1.346638 -0.046039 1.768523 4 6 0 1.912442 -0.235626 2.995428 5 6 0 3.308622 -0.085023 3.069454 6 6 0 4.062684 0.242447 1.952992 7 6 0 3.468884 0.436656 0.702875 8 6 0 2.106760 0.282004 0.647413 9 8 0 1.288277 0.433679 -0.425259 10 1 0 4.040810 0.695179 -0.175352 11 1 0 5.135462 0.347228 2.056081 12 6 0 3.988618 -0.279202 4.363923 13 8 0 3.430629 -0.567012 5.390459 14 1 0 5.085906 -0.138540 4.335500 15 1 0 1.342132 -0.485167 3.878448 16 1 0 -0.230631 -0.961227 -0.441350 17 1 0 -0.741066 0.760984 -0.288165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420098 0.000000 3 C 2.227084 1.365112 0.000000 4 C 3.565532 2.461969 1.364321 0.000000 5 C 4.518512 3.673012 2.354427 1.406230 0.000000 6 C 4.519047 4.083681 2.737546 2.436959 1.386483 7 C 3.570718 3.553698 2.423329 2.851363 2.428689 8 C 2.226226 2.247926 1.393659 2.412234 2.728638 9 O 1.426316 2.293381 2.246378 3.540995 4.069873 10 H 4.108016 4.388413 3.403912 3.930673 3.416662 11 H 5.547540 5.165842 3.820018 3.407338 2.133333 12 C 5.923204 4.939910 3.710866 2.487004 1.475042 13 O 6.418768 5.252424 4.211040 2.854976 2.373660 14 H 6.689244 5.839434 4.536525 3.446171 2.182767 15 H 4.135803 2.817421 2.155142 1.080393 2.163717 16 H 1.092810 2.063316 2.865115 4.114692 5.061599 17 H 1.087648 2.058541 3.039697 4.337777 5.328162 6 7 8 9 10 6 C 0.000000 7 C 1.397536 0.000000 8 C 2.351965 1.371996 0.000000 9 O 3.659232 2.455146 1.357772 0.000000 10 H 2.176073 1.079452 2.142009 2.776197 0.000000 11 H 1.082801 2.148639 3.340903 4.578794 2.509707 12 C 2.467832 3.766411 4.203426 5.544033 4.642969 13 O 3.587604 4.793981 4.996993 6.278028 5.739660 14 H 2.620779 4.017658 4.759638 6.116719 4.704796 15 H 3.411482 3.931551 3.407755 4.401030 5.010925 16 H 5.061052 4.117005 2.862590 2.062305 4.589078 17 H 5.326132 4.337168 3.035596 2.060135 4.783659 11 12 13 14 15 11 H 0.000000 12 C 2.652131 0.000000 13 O 3.854914 1.203313 0.000000 14 H 2.331132 1.106632 2.009096 0.000000 15 H 4.289901 2.698517 2.579670 3.787465 0.000000 16 H 6.061696 6.431008 6.897117 7.194489 4.621781 17 H 6.340368 6.715193 7.170313 7.492731 4.822164 16 17 16 H 0.000000 17 H 1.802781 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.894742 -0.683255 0.102500 2 8 0 1.725988 -1.471057 -0.070887 3 6 0 0.672721 -0.603853 -0.024868 4 6 0 -0.663354 -0.879923 -0.017071 5 6 0 -1.529912 0.227412 0.002132 6 6 0 -1.045966 1.526676 0.008623 7 6 0 0.325644 1.794389 -0.002561 8 6 0 1.156894 0.702976 -0.017206 9 8 0 2.514062 0.682588 -0.052200 10 1 0 0.718886 2.799663 -0.001102 11 1 0 -1.749938 2.349249 0.024601 12 6 0 -2.987840 0.003761 0.015411 13 8 0 -3.511155 -1.079799 0.014039 14 1 0 -3.597249 0.927413 0.026458 15 1 0 -1.060591 -1.884578 -0.028013 16 1 0 3.294076 -0.833035 1.108648 17 1 0 3.626073 -0.941668 -0.659967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8983169 0.7577272 0.6034799 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.1556188400 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.60D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000025 -0.000023 Ang= -0.01 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(RM062X) = -534.095516751 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.000064771 0.000033416 0.000001416 2 8 -0.000009618 -0.000009035 0.000013417 3 6 -0.000044682 0.000009537 -0.000039326 4 6 0.000064584 -0.000002149 0.000029939 5 6 -0.000049502 -0.000005246 -0.000008775 6 6 0.000004800 0.000010177 -0.000055166 7 6 0.000052606 -0.000000162 0.000033828 8 6 -0.000032275 -0.000000486 0.000006781 9 8 -0.000029290 -0.000009171 -0.000006866 10 1 -0.000006751 0.000003810 -0.000010632 11 1 0.000005580 -0.000002307 0.000010303 12 6 -0.000028122 -0.000032987 0.000096438 13 8 0.000021683 0.000008628 -0.000051144 14 1 0.000017132 0.000001887 -0.000016128 15 1 -0.000015347 -0.000004435 -0.000001028 16 1 -0.000005342 -0.000003273 -0.000002626 17 1 -0.000010228 0.000001796 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096438 RMS 0.000028598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056290 RMS 0.000012660 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.89D-07 DEPred=-3.39D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.59D-02 DXMaxT set to 2.62D-01 ITU= 0 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00120 0.01083 0.01756 0.02031 0.02078 Eigenvalues --- 0.02081 0.02146 0.02199 0.02203 0.02234 Eigenvalues --- 0.02270 0.07694 0.08043 0.09736 0.11539 Eigenvalues --- 0.11909 0.14166 0.15832 0.16002 0.16052 Eigenvalues --- 0.21606 0.22410 0.22702 0.23847 0.24717 Eigenvalues --- 0.24934 0.26126 0.32270 0.32827 0.34263 Eigenvalues --- 0.35180 0.35278 0.35460 0.35486 0.36047 Eigenvalues --- 0.37427 0.39979 0.41519 0.42205 0.46386 Eigenvalues --- 0.47495 0.48019 0.49733 0.55820 0.90772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.28520536D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24686 -0.19309 -0.12973 0.12445 -0.04849 Iteration 1 RMS(Cart)= 0.00006985 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68360 0.00000 0.00000 0.00003 0.00003 2.68363 R2 2.69535 -0.00003 -0.00009 -0.00002 -0.00011 2.69524 R3 2.06511 0.00001 0.00002 0.00000 0.00002 2.06513 R4 2.05536 0.00001 -0.00001 0.00003 0.00002 2.05538 R5 2.57969 -0.00001 -0.00001 0.00000 -0.00002 2.57967 R6 2.57819 0.00004 0.00008 0.00003 0.00011 2.57830 R7 2.63363 0.00000 -0.00006 0.00000 -0.00005 2.63358 R8 2.65739 -0.00002 -0.00011 0.00001 -0.00011 2.65728 R9 2.04165 0.00001 0.00001 0.00001 0.00003 2.04167 R10 2.62007 0.00003 0.00009 0.00002 0.00011 2.62018 R11 2.78743 0.00003 0.00010 0.00002 0.00011 2.78754 R12 2.64096 -0.00002 -0.00012 0.00001 -0.00011 2.64085 R13 2.04620 0.00001 0.00001 0.00001 0.00002 2.04622 R14 2.59270 0.00004 0.00009 0.00003 0.00012 2.59281 R15 2.03987 0.00001 0.00000 0.00002 0.00002 2.03989 R16 2.56582 0.00000 0.00001 0.00002 0.00002 2.56584 R17 2.27393 -0.00006 -0.00007 -0.00001 -0.00008 2.27385 R18 2.09123 0.00002 0.00005 0.00002 0.00007 2.09130 A1 1.87374 0.00002 0.00006 0.00002 0.00010 1.87384 A2 1.91466 -0.00001 -0.00002 -0.00007 -0.00010 1.91456 A3 1.91346 -0.00001 -0.00001 0.00000 -0.00002 1.91344 A4 1.90566 0.00000 0.00002 -0.00002 -0.00001 1.90565 A5 1.90810 0.00000 0.00003 0.00007 0.00009 1.90819 A6 1.94675 0.00000 -0.00007 0.00000 -0.00006 1.94669 A7 1.85300 -0.00002 -0.00005 -0.00003 -0.00007 1.85293 A8 2.24879 0.00001 0.00004 -0.00001 0.00002 2.24881 A9 1.90479 0.00001 0.00001 0.00004 0.00005 1.90485 A10 2.12931 -0.00001 -0.00004 -0.00003 -0.00007 2.12924 A11 2.03109 0.00001 0.00005 -0.00001 0.00004 2.03113 A12 2.15097 -0.00002 -0.00012 -0.00003 -0.00016 2.15082 A13 2.10112 0.00001 0.00007 0.00004 0.00012 2.10123 A14 2.12103 0.00000 -0.00003 0.00004 0.00001 2.12104 A15 2.08266 0.00000 0.00001 0.00001 0.00002 2.08269 A16 2.07949 -0.00001 0.00002 -0.00005 -0.00003 2.07946 A17 2.12004 0.00000 0.00002 -0.00004 -0.00002 2.12002 A18 2.07719 -0.00001 -0.00010 0.00001 -0.00009 2.07709 A19 2.08596 0.00001 0.00008 0.00003 0.00011 2.08607 A20 2.02899 0.00000 0.00001 0.00000 0.00001 2.02900 A21 2.13640 0.00001 0.00009 0.00003 0.00012 2.13652 A22 2.11779 -0.00001 -0.00010 -0.00003 -0.00013 2.11767 A23 2.13590 0.00000 0.00000 0.00003 0.00003 2.13593 A24 1.91032 0.00000 0.00002 -0.00002 0.00001 1.91032 A25 2.23676 0.00000 -0.00001 -0.00001 -0.00003 2.23673 A26 1.85289 -0.00001 -0.00004 0.00001 -0.00002 1.85287 A27 2.17289 0.00000 0.00004 -0.00002 0.00002 2.17291 A28 2.00186 -0.00002 -0.00011 -0.00003 -0.00014 2.00172 A29 2.10843 0.00001 0.00008 0.00004 0.00012 2.10856 D1 -0.22464 0.00000 0.00023 0.00004 0.00027 -0.22437 D2 1.84414 0.00001 0.00028 -0.00002 0.00026 1.84440 D3 -2.29567 -0.00001 0.00017 -0.00006 0.00011 -2.29556 D4 0.22216 0.00000 -0.00022 -0.00003 -0.00025 0.22190 D5 -1.85242 0.00000 -0.00024 0.00006 -0.00019 -1.85261 D6 2.29665 0.00001 -0.00019 0.00003 -0.00016 2.29648 D7 -3.02401 0.00000 0.00007 -0.00008 -0.00001 -3.02402 D8 0.14329 0.00000 -0.00017 -0.00003 -0.00019 0.14310 D9 -3.11531 0.00000 -0.00018 0.00001 -0.00017 -3.11548 D10 0.02284 0.00000 -0.00020 0.00006 -0.00014 0.02270 D11 -0.00236 0.00000 0.00008 -0.00005 0.00003 -0.00233 D12 3.13579 0.00000 0.00006 0.00000 0.00006 3.13585 D13 3.11696 0.00000 0.00019 -0.00005 0.00014 3.11710 D14 -0.00450 0.00000 0.00001 0.00001 0.00002 -0.00448 D15 -0.00102 0.00000 -0.00002 0.00000 -0.00002 -0.00105 D16 -3.12249 0.00000 -0.00020 0.00006 -0.00014 -3.12263 D17 0.00328 0.00000 -0.00007 0.00006 -0.00001 0.00327 D18 -3.13855 0.00000 0.00003 0.00001 0.00004 -3.13851 D19 -3.13497 0.00000 -0.00005 0.00001 -0.00005 -3.13502 D20 0.00639 0.00000 0.00004 -0.00004 0.00000 0.00639 D21 -0.00090 0.00000 0.00000 -0.00001 0.00000 -0.00091 D22 -3.14046 0.00000 0.00003 -0.00002 0.00000 -3.14046 D23 3.14092 0.00000 -0.00009 0.00004 -0.00006 3.14087 D24 0.00136 0.00000 -0.00007 0.00002 -0.00005 0.00131 D25 0.00304 0.00000 -0.00012 0.00009 -0.00003 0.00301 D26 -3.13783 0.00000 0.00003 -0.00004 0.00000 -3.13784 D27 -3.13878 0.00000 -0.00003 0.00005 0.00002 -3.13876 D28 0.00353 0.00000 0.00013 -0.00008 0.00005 0.00358 D29 -0.00243 0.00000 0.00005 -0.00005 0.00001 -0.00242 D30 3.13789 0.00000 0.00004 0.00001 0.00005 3.13794 D31 3.13712 0.00000 0.00003 -0.00003 0.00000 3.13712 D32 -0.00575 0.00000 0.00001 0.00003 0.00004 -0.00571 D33 0.00340 0.00000 -0.00005 0.00005 0.00001 0.00341 D34 3.12086 0.00000 0.00017 -0.00002 0.00015 3.12101 D35 -3.13693 0.00000 -0.00003 0.00000 -0.00004 -3.13697 D36 -0.01948 0.00000 0.00018 -0.00007 0.00011 -0.01937 D37 -0.13567 0.00000 0.00014 0.00001 0.00015 -0.13552 D38 3.02754 0.00000 -0.00006 0.00008 0.00002 3.02756 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.214679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4201 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4263 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3643 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3937 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4062 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3865 -DE/DX = 0.0 ! ! R11 R(5,12) 1.475 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3975 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(7,8) 1.372 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3578 -DE/DX = 0.0 ! ! R17 R(12,13) 1.2033 -DE/DX = -0.0001 ! ! R18 R(12,14) 1.1066 -DE/DX = 0.0 ! ! A1 A(2,1,9) 107.3573 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.7017 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.633 -DE/DX = 0.0 ! ! A4 A(9,1,16) 109.1861 -DE/DX = 0.0 ! ! A5 A(9,1,17) 109.3259 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.5406 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.1691 -DE/DX = 0.0 ! ! A8 A(2,3,4) 128.8464 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1365 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0007 -DE/DX = 0.0 ! ! A11 A(3,4,5) 116.3727 -DE/DX = 0.0 ! ! A12 A(3,4,15) 123.2417 -DE/DX = 0.0 ! ! A13 A(5,4,15) 120.3852 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.526 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3278 -DE/DX = 0.0 ! ! A16 A(6,5,12) 119.1462 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.4695 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.014 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.5165 -DE/DX = 0.0 ! ! A20 A(6,7,8) 116.2526 -DE/DX = 0.0 ! ! A21 A(6,7,10) 122.4067 -DE/DX = 0.0 ! ! A22 A(8,7,10) 121.3406 -DE/DX = 0.0 ! ! A23 A(3,8,7) 122.3781 -DE/DX = 0.0 ! ! A24 A(3,8,9) 109.4531 -DE/DX = 0.0 ! ! A25 A(7,8,9) 128.1571 -DE/DX = 0.0 ! ! A26 A(1,9,8) 106.1625 -DE/DX = 0.0 ! ! A27 A(5,12,13) 124.4977 -DE/DX = 0.0 ! ! A28 A(5,12,14) 114.698 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.8043 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -12.8708 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 105.6613 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -131.5323 -DE/DX = 0.0 ! ! D4 D(2,1,9,8) 12.7286 -DE/DX = 0.0 ! ! D5 D(16,1,9,8) -106.1359 -DE/DX = 0.0 ! ! D6 D(17,1,9,8) 131.5881 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -173.263 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 8.2099 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -178.4941 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) 1.3085 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -0.135 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) 179.6676 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 178.5888 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -0.258 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.0585 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) -178.9053 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1878 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -179.8255 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) -179.6208 -DE/DX = 0.0 ! ! D20 D(15,4,5,12) 0.3659 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -0.0517 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) -179.9353 -DE/DX = 0.0 ! ! D23 D(12,5,6,7) 179.9616 -DE/DX = 0.0 ! ! D24 D(12,5,6,11) 0.078 -DE/DX = 0.0 ! ! D25 D(4,5,12,13) 0.174 -DE/DX = 0.0 ! ! D26 D(4,5,12,14) -179.7847 -DE/DX = 0.0 ! ! D27 D(6,5,12,13) -179.839 -DE/DX = 0.0 ! ! D28 D(6,5,12,14) 0.2024 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1393 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.7877 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 179.7437 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -0.3292 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.1948 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 178.8119 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -179.733 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) -1.1159 -DE/DX = 0.0 ! ! D37 D(3,8,9,1) -7.7731 -DE/DX = 0.0 ! ! D38 D(7,8,9,1) 173.4655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006315 0.012785 0.000484 2 8 0 0.029035 -0.100164 1.415642 3 6 0 1.346638 -0.046039 1.768523 4 6 0 1.912442 -0.235626 2.995428 5 6 0 3.308622 -0.085023 3.069454 6 6 0 4.062684 0.242447 1.952992 7 6 0 3.468884 0.436656 0.702875 8 6 0 2.106760 0.282004 0.647413 9 8 0 1.288277 0.433679 -0.425259 10 1 0 4.040810 0.695179 -0.175352 11 1 0 5.135462 0.347228 2.056081 12 6 0 3.988618 -0.279202 4.363923 13 8 0 3.430629 -0.567012 5.390459 14 1 0 5.085906 -0.138540 4.335500 15 1 0 1.342132 -0.485167 3.878448 16 1 0 -0.230631 -0.961227 -0.441350 17 1 0 -0.741066 0.760984 -0.288165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420098 0.000000 3 C 2.227084 1.365112 0.000000 4 C 3.565532 2.461969 1.364321 0.000000 5 C 4.518512 3.673012 2.354427 1.406230 0.000000 6 C 4.519047 4.083681 2.737546 2.436959 1.386483 7 C 3.570718 3.553698 2.423329 2.851363 2.428689 8 C 2.226226 2.247926 1.393659 2.412234 2.728638 9 O 1.426316 2.293381 2.246378 3.540995 4.069873 10 H 4.108016 4.388413 3.403912 3.930673 3.416662 11 H 5.547540 5.165842 3.820018 3.407338 2.133333 12 C 5.923204 4.939910 3.710866 2.487004 1.475042 13 O 6.418768 5.252424 4.211040 2.854976 2.373660 14 H 6.689244 5.839434 4.536525 3.446171 2.182767 15 H 4.135803 2.817421 2.155142 1.080393 2.163717 16 H 1.092810 2.063316 2.865115 4.114692 5.061599 17 H 1.087648 2.058541 3.039697 4.337777 5.328162 6 7 8 9 10 6 C 0.000000 7 C 1.397536 0.000000 8 C 2.351965 1.371996 0.000000 9 O 3.659232 2.455146 1.357772 0.000000 10 H 2.176073 1.079452 2.142009 2.776197 0.000000 11 H 1.082801 2.148639 3.340903 4.578794 2.509707 12 C 2.467832 3.766411 4.203426 5.544033 4.642969 13 O 3.587604 4.793981 4.996993 6.278028 5.739660 14 H 2.620779 4.017658 4.759638 6.116719 4.704796 15 H 3.411482 3.931551 3.407755 4.401030 5.010925 16 H 5.061052 4.117005 2.862590 2.062305 4.589078 17 H 5.326132 4.337168 3.035596 2.060135 4.783659 11 12 13 14 15 11 H 0.000000 12 C 2.652131 0.000000 13 O 3.854914 1.203313 0.000000 14 H 2.331132 1.106632 2.009096 0.000000 15 H 4.289901 2.698517 2.579670 3.787465 0.000000 16 H 6.061696 6.431008 6.897117 7.194489 4.621781 17 H 6.340368 6.715193 7.170313 7.492731 4.822164 16 17 16 H 0.000000 17 H 1.802781 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.894742 -0.683255 0.102500 2 8 0 1.725988 -1.471057 -0.070887 3 6 0 0.672721 -0.603853 -0.024868 4 6 0 -0.663354 -0.879923 -0.017071 5 6 0 -1.529912 0.227412 0.002132 6 6 0 -1.045966 1.526676 0.008623 7 6 0 0.325644 1.794389 -0.002561 8 6 0 1.156894 0.702976 -0.017206 9 8 0 2.514062 0.682588 -0.052200 10 1 0 0.718886 2.799663 -0.001102 11 1 0 -1.749938 2.349249 0.024601 12 6 0 -2.987840 0.003761 0.015411 13 8 0 -3.511155 -1.079799 0.014039 14 1 0 -3.597249 0.927413 0.026458 15 1 0 -1.060591 -1.884578 -0.028013 16 1 0 3.294076 -0.833035 1.108648 17 1 0 3.626073 -0.941668 -0.659967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8983169 0.7577272 0.6034799 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68821 -19.68347 -19.62175 -10.67392 -10.62814 Alpha occ. eigenvalues -- -10.62631 -10.62013 -10.56683 -10.56480 -10.56238 Alpha occ. eigenvalues -- -10.56013 -1.27699 -1.17966 -1.17381 -0.99025 Alpha occ. eigenvalues -- -0.88929 -0.87324 -0.79876 -0.74442 -0.73060 Alpha occ. eigenvalues -- -0.67938 -0.62688 -0.62472 -0.61418 -0.58054 Alpha occ. eigenvalues -- -0.53937 -0.53161 -0.52214 -0.49673 -0.49439 Alpha occ. eigenvalues -- -0.48739 -0.47483 -0.46841 -0.46355 -0.42950 Alpha occ. eigenvalues -- -0.39871 -0.33461 -0.32260 -0.28387 Alpha virt. eigenvalues -- -0.02770 0.01415 0.07339 0.07725 0.08234 Alpha virt. eigenvalues -- 0.10149 0.11649 0.12194 0.12306 0.13672 Alpha virt. eigenvalues -- 0.15792 0.19584 0.19861 0.21973 0.23243 Alpha virt. eigenvalues -- 0.25987 0.27021 0.28670 0.30592 0.31265 Alpha virt. eigenvalues -- 0.32176 0.33142 0.34461 0.34831 0.35550 Alpha virt. eigenvalues -- 0.36696 0.38133 0.38472 0.39117 0.40458 Alpha virt. eigenvalues -- 0.41835 0.42349 0.43466 0.43865 0.44243 Alpha virt. eigenvalues -- 0.44624 0.46003 0.46394 0.47116 0.48565 Alpha virt. eigenvalues -- 0.48815 0.49690 0.51332 0.52683 0.52794 Alpha virt. eigenvalues -- 0.54926 0.55893 0.57085 0.58514 0.60161 Alpha virt. eigenvalues -- 0.61036 0.62489 0.64018 0.65669 0.66674 Alpha virt. eigenvalues -- 0.67036 0.67546 0.71046 0.71482 0.73718 Alpha virt. eigenvalues -- 0.74851 0.75543 0.77641 0.79317 0.79897 Alpha virt. eigenvalues -- 0.80880 0.82783 0.83439 0.84295 0.86340 Alpha virt. eigenvalues -- 0.86868 0.89086 0.90147 0.90390 0.91445 Alpha virt. eigenvalues -- 0.92293 0.93672 0.95209 0.97118 0.98549 Alpha virt. eigenvalues -- 1.00270 1.00803 1.02612 1.04777 1.05488 Alpha virt. eigenvalues -- 1.07621 1.09260 1.09354 1.10936 1.11345 Alpha virt. eigenvalues -- 1.14042 1.16115 1.16671 1.17223 1.19291 Alpha virt. eigenvalues -- 1.20296 1.23261 1.25474 1.27134 1.27654 Alpha virt. eigenvalues -- 1.28560 1.30052 1.31208 1.31477 1.32488 Alpha virt. eigenvalues -- 1.34904 1.35736 1.36747 1.39384 1.41346 Alpha virt. eigenvalues -- 1.42098 1.43175 1.44886 1.48461 1.50001 Alpha virt. eigenvalues -- 1.50671 1.52774 1.57059 1.58770 1.60462 Alpha virt. eigenvalues -- 1.64239 1.69899 1.73846 1.75700 1.77234 Alpha virt. eigenvalues -- 1.78042 1.79740 1.83667 1.87213 1.92515 Alpha virt. eigenvalues -- 1.93192 1.94567 1.97200 1.98991 1.99202 Alpha virt. eigenvalues -- 2.04194 2.05469 2.05878 2.09186 2.12393 Alpha virt. eigenvalues -- 2.14342 2.16148 2.18594 2.20702 2.21596 Alpha virt. eigenvalues -- 2.22799 2.26551 2.27256 2.28761 2.29107 Alpha virt. eigenvalues -- 2.31279 2.31668 2.32365 2.36632 2.39784 Alpha virt. eigenvalues -- 2.40549 2.42311 2.44595 2.45015 2.46605 Alpha virt. eigenvalues -- 2.48556 2.52632 2.53298 2.54858 2.56462 Alpha virt. eigenvalues -- 2.57068 2.59435 2.65047 2.65667 2.67061 Alpha virt. eigenvalues -- 2.67444 2.69267 2.70028 2.71168 2.71457 Alpha virt. eigenvalues -- 2.74352 2.76082 2.78833 2.79185 2.80268 Alpha virt. eigenvalues -- 2.81737 2.84771 2.86494 2.86676 2.88185 Alpha virt. eigenvalues -- 2.88956 2.90125 2.93459 2.94114 2.94743 Alpha virt. eigenvalues -- 2.94951 2.97138 2.98823 2.99832 3.00761 Alpha virt. eigenvalues -- 3.00791 3.02340 3.03820 3.04889 3.05765 Alpha virt. eigenvalues -- 3.07178 3.08225 3.08726 3.09987 3.10674 Alpha virt. eigenvalues -- 3.12226 3.12896 3.15096 3.16618 3.17715 Alpha virt. eigenvalues -- 3.18296 3.20143 3.20792 3.21177 3.23307 Alpha virt. eigenvalues -- 3.25378 3.25915 3.26857 3.27653 3.30209 Alpha virt. eigenvalues -- 3.32032 3.33085 3.35106 3.37854 3.38614 Alpha virt. eigenvalues -- 3.39446 3.40463 3.40901 3.43136 3.43393 Alpha virt. eigenvalues -- 3.44684 3.46103 3.47215 3.49985 3.51482 Alpha virt. eigenvalues -- 3.52138 3.53008 3.54249 3.54961 3.61514 Alpha virt. eigenvalues -- 3.62733 3.65069 3.65104 3.66245 3.67270 Alpha virt. eigenvalues -- 3.68330 3.69238 3.70497 3.72177 3.74219 Alpha virt. eigenvalues -- 3.76813 3.78993 3.82028 3.82653 3.85300 Alpha virt. eigenvalues -- 3.86188 3.86673 3.87951 3.89108 3.91646 Alpha virt. eigenvalues -- 3.96311 3.97641 3.97714 3.99605 4.01131 Alpha virt. eigenvalues -- 4.03497 4.04839 4.07142 4.09920 4.11750 Alpha virt. eigenvalues -- 4.12428 4.14251 4.16407 4.17866 4.18147 Alpha virt. eigenvalues -- 4.18738 4.20906 4.22722 4.23792 4.26037 Alpha virt. eigenvalues -- 4.28476 4.30690 4.32261 4.34657 4.35612 Alpha virt. eigenvalues -- 4.37682 4.41279 4.42679 4.44951 4.49662 Alpha virt. eigenvalues -- 4.50644 4.55465 4.58455 4.64556 4.67422 Alpha virt. eigenvalues -- 4.68694 4.69383 4.70668 4.73538 4.75929 Alpha virt. eigenvalues -- 4.79255 4.80985 4.82949 4.87507 4.88983 Alpha virt. eigenvalues -- 4.91002 4.94503 4.95771 4.97580 5.03292 Alpha virt. eigenvalues -- 5.05561 5.09664 5.11070 5.11793 5.15337 Alpha virt. eigenvalues -- 5.21504 5.25259 5.25801 5.34126 5.34784 Alpha virt. eigenvalues -- 5.38156 5.38694 5.46265 5.53631 5.55295 Alpha virt. eigenvalues -- 5.59585 5.64108 5.66999 5.67834 5.70523 Alpha virt. eigenvalues -- 5.72541 5.74091 5.78629 5.81125 5.85968 Alpha virt. eigenvalues -- 5.90804 5.91948 6.01921 6.09628 6.10081 Alpha virt. eigenvalues -- 6.15013 6.17583 6.21280 6.23006 6.33396 Alpha virt. eigenvalues -- 6.38201 6.39420 6.48758 6.53124 6.67141 Alpha virt. eigenvalues -- 6.71801 6.74131 6.78692 6.82743 6.82843 Alpha virt. eigenvalues -- 6.87291 6.98043 7.00437 7.04754 7.12197 Alpha virt. eigenvalues -- 7.13812 7.18544 7.25761 7.47832 8.40359 Alpha virt. eigenvalues -- 11.06102 11.15430 11.64105 11.86119 12.45356 Alpha virt. eigenvalues -- 12.80269 13.03476 13.61008 13.84643 15.45609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536332 0.334740 -0.064349 0.006575 -0.000854 -0.000755 2 O 0.334740 7.798764 0.388880 -0.042251 0.002795 -0.000336 3 C -0.064349 0.388880 5.113382 0.363171 -0.087539 -0.045896 4 C 0.006575 -0.042251 0.363171 5.203849 0.254646 -0.074247 5 C -0.000854 0.002795 -0.087539 0.254646 5.943686 0.465901 6 C -0.000755 -0.000336 -0.045896 -0.074247 0.465901 4.975571 7 C 0.005050 0.009078 0.006978 -0.029162 -0.050691 0.460025 8 C -0.064102 -0.114262 0.289488 -0.001294 -0.052270 -0.039346 9 O 0.326567 -0.037870 -0.119939 0.011820 -0.001637 0.004308 10 H -0.000495 -0.000034 0.010380 -0.003033 0.007094 -0.042765 11 H 0.000017 0.000007 -0.001667 0.007360 -0.070291 0.426058 12 C -0.000007 -0.000078 0.017187 0.002760 0.023676 -0.028465 13 O -0.000001 -0.000001 0.005607 0.030989 -0.184410 0.003914 14 H -0.000002 0.000003 0.001151 0.023249 -0.197496 -0.005906 15 H -0.000522 0.001233 -0.029329 0.401953 -0.066866 0.005498 16 H 0.394564 -0.052618 0.005796 0.002214 -0.000104 -0.000158 17 H 0.405368 -0.033926 0.001979 -0.000663 0.000025 0.000068 7 8 9 10 11 12 1 C 0.005050 -0.064102 0.326567 -0.000495 0.000017 -0.000007 2 O 0.009078 -0.114262 -0.037870 -0.000034 0.000007 -0.000078 3 C 0.006978 0.289488 -0.119939 0.010380 -0.001667 0.017187 4 C -0.029162 -0.001294 0.011820 -0.003033 0.007360 0.002760 5 C -0.050691 -0.052270 -0.001637 0.007094 -0.070291 0.023676 6 C 0.460025 -0.039346 0.004308 -0.042765 0.426058 -0.028465 7 C 5.043457 0.393239 -0.046525 0.423533 -0.038855 0.002708 8 C 0.393239 5.046685 0.404088 -0.053465 0.008506 -0.002151 9 O -0.046525 0.404088 7.793644 0.001482 -0.000095 -0.000013 10 H 0.423533 -0.053465 0.001482 0.538930 -0.007784 0.000049 11 H -0.038855 0.008506 -0.000095 -0.007784 0.551622 0.001357 12 C 0.002708 -0.002151 -0.000013 0.000049 0.001357 4.607741 13 O -0.000462 0.000085 0.000000 0.000001 0.000101 0.748279 14 H 0.000113 -0.000339 0.000000 -0.000001 0.005959 0.501558 15 H -0.001648 0.010966 0.000015 0.000035 -0.000079 0.001482 16 H 0.002042 0.005612 -0.051936 0.000053 -0.000001 0.000001 17 H -0.000735 0.001420 -0.032601 -0.000031 0.000000 -0.000002 13 14 15 16 17 1 C -0.000001 -0.000002 -0.000522 0.394564 0.405368 2 O -0.000001 0.000003 0.001233 -0.052618 -0.033926 3 C 0.005607 0.001151 -0.029329 0.005796 0.001979 4 C 0.030989 0.023249 0.401953 0.002214 -0.000663 5 C -0.184410 -0.197496 -0.066866 -0.000104 0.000025 6 C 0.003914 -0.005906 0.005498 -0.000158 0.000068 7 C -0.000462 0.000113 -0.001648 0.002042 -0.000735 8 C 0.000085 -0.000339 0.010966 0.005612 0.001420 9 O 0.000000 0.000000 0.000015 -0.051936 -0.032601 10 H 0.000001 -0.000001 0.000035 0.000053 -0.000031 11 H 0.000101 0.005959 -0.000079 -0.000001 0.000000 12 C 0.748279 0.501558 0.001482 0.000001 -0.000002 13 O 7.755165 -0.073084 0.016151 0.000000 0.000000 14 H -0.073084 0.672094 0.001820 0.000000 0.000000 15 H 0.016151 0.001820 0.505775 0.000042 -0.000019 16 H 0.000000 0.000000 0.000042 0.679860 -0.080713 17 H 0.000000 0.000000 -0.000019 -0.080713 0.628048 Mulliken charges: 1 1 C 0.121875 2 O -0.254125 3 C 0.144720 4 C -0.157937 5 C 0.014333 6 C -0.103470 7 C -0.178146 8 C 0.167138 9 O -0.251309 10 H 0.126051 11 H 0.117784 12 C 0.123919 13 O -0.302335 14 H 0.070880 15 H 0.153494 16 H 0.095346 17 H 0.111781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329002 2 O -0.254125 3 C 0.144720 4 C -0.004443 5 C 0.014333 6 C 0.014314 7 C -0.052095 8 C 0.167138 9 O -0.251309 12 C 0.194799 13 O -0.302335 Electronic spatial extent (au): = 1750.5043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2010 Y= 2.0833 Z= 0.2809 Tot= 3.8295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1998 YY= -61.2981 ZZ= -63.3761 XY= -10.4289 XZ= 0.7509 YZ= -0.1114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2418 YY= 1.6599 ZZ= -0.4181 XY= -10.4289 XZ= 0.7509 YZ= -0.1114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.0467 YYY= 8.2657 ZZZ= 0.0995 XYY= 3.0649 XXY= 13.4245 XXZ= 1.2290 XZZ= 5.7955 YZZ= -5.8140 YYZ= 0.1010 XYZ= -0.5192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1703.1879 YYYY= -470.9536 ZZZZ= -71.5227 XXXY= -156.5214 XXXZ= 0.5577 YYYX= 8.2964 YYYZ= 0.1309 ZZZX= 0.5427 ZZZY= -0.3052 XXYY= -381.1543 XXZZ= -276.4843 YYZZ= -101.8834 XXYZ= 1.0198 YYXZ= 0.1031 ZZXY= 1.1711 N-N= 5.761556188400D+02 E-N=-2.399656775305D+03 KE= 5.312152625567D+02 B after Tr= -0.022094 0.105122 0.015654 Rot= 0.999979 -0.003534 -0.001447 0.005288 Ang= -0.75 deg. Final structure in terms of initial Z-matrix: C O,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 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 O,1,B8,2,A7,3,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 C,5,B11,6,A10,7,D9,0 O,12,B12,5,A11,6,D10,0 H,12,B13,5,A12,6,D11,0 H,4,B14,3,A13,8,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.42009816 B2=1.36511241 B3=1.36432109 B4=1.40622954 B5=1.38648285 B6=1.39753621 B7=1.39365868 B8=1.42631635 B9=1.07945197 B10=1.08280138 B11=1.4750421 B12=1.20331287 B13=1.10663215 B14=1.08039278 B15=1.09281019 B16=1.08764824 A1=106.16909523 A2=128.84639113 A3=116.37271114 A4=121.52599116 A5=121.46945125 A6=122.00070467 A7=107.35729617 A8=121.34061661 A9=119.51647108 A10=119.14620196 A11=124.49766815 A12=114.69800651 A13=123.24174533 A14=109.7016726 A15=109.63302836 D1=-173.26296321 D2=-178.49410264 D3=0.18782022 D4=-0.05165746 D5=-0.13495874 D6=-12.8707531 D7=-179.7330379 D8=179.74372013 D9=179.96161683 D10=-179.83897872 D11=0.20235076 D12=179.66762271 D13=105.66127887 D14=-131.53227233 1\1\GINC-COMPUTE-0-13\FOpt\RM062X\CC-pVTZ\C8H6O3\BESSELMAN\26-May-2016 \0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\C8H6O3 piperonal\\0,1 \C,-0.00078875,-0.0246808668,-0.0060722141\O,0.0345614732,-0.137630313 8,1.4090855734\C,1.3521643814,-0.083504747,1.7619664036\C,1.91796803,- 0.2730918751,2.9888710436\C,3.3141487226,-0.1224896691,3.0628977825\C, 4.0682106368,0.2049804662,1.9464352286\C,3.4744100325,0.3991901274,0.6 963188731\C,2.1122866577,0.2445379624,0.6408568559\O,1.2938036469,0.39 62131202,-0.431815216\H,4.0463360644,0.657713261,-0.1819082899\H,5.140 9883957,0.3097622309,2.0495249367\C,3.9941441747,-0.3166678274,4.35736 68683\O,3.4361557415,-0.6044779066,5.3839028521\H,5.0914323044,-0.1760 064614,4.3289439237\H,1.3476584154,-0.522633451,3.8718911501\H,-0.2251 040332,-0.9986930025,-0.447906023\H,-0.7355395511,0.7235180974,-0.2947 2126\\Version=EM64L-G09RevD.01\State=1-A\HF=-534.0955168\RMSD=6.342e-0 9\RMSF=2.860e-05\Dipole=-0.071322,0.1892234,-1.4930151\Quadrupole=7.64 03982,-0.6124499,-7.0279484,1.1547297,1.4813992,2.018439\PG=C01 [X(C8H 6O3)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 4 hours 49 minutes 15.7 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 07:04:11 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.chk" ---------------- C8H6O3 piperonal ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0063152178,0.0127853133,0.0004842449 O,0,0.0290350054,-0.1001641337,1.4156420324 C,0,1.3466379136,-0.0460385669,1.7685228626 C,0,1.9124415622,-0.235625695,2.9954275026 C,0,3.3086222548,-0.085023489,3.0694542415 C,0,4.062684169,0.2424466463,1.9529916876 C,0,3.4688835647,0.4366563075,0.7028753321 C,0,2.1067601899,0.2820041425,0.6474133149 O,0,1.2882771791,0.4336793003,-0.425258757 H,0,4.0408095966,0.6951794411,-0.1753518309 H,0,5.1354619279,0.347228411,2.0560813956 C,0,3.9886177069,-0.2792016473,4.3639233273 O,0,3.4306292737,-0.5670117265,5.3904593111 H,0,5.0859058366,-0.1385402813,4.3355003826 H,0,1.3421319476,-0.4851672709,3.8784476091 H,0,-0.230630501,-0.9612268224,-0.441349564 H,0,-0.7410660189,0.7609842775,-0.288164801 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4201 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.4263 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0876 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3651 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3643 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3937 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4062 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0804 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3865 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.475 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3975 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.372 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3578 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.2033 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1066 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 107.3573 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.7017 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.633 calculate D2E/DX2 analytically ! ! A4 A(9,1,16) 109.1861 calculate D2E/DX2 analytically ! ! A5 A(9,1,17) 109.3259 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 111.5406 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.1691 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 128.8464 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 109.1365 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 122.0007 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 116.3727 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 123.2417 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 120.3852 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.526 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.3278 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 119.1462 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.4695 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.014 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 119.5165 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 116.2526 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 122.4067 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 121.3406 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 122.3781 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 109.4531 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 128.1571 calculate D2E/DX2 analytically ! ! A26 A(1,9,8) 106.1625 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 124.4977 calculate D2E/DX2 analytically ! ! A28 A(5,12,14) 114.698 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.8043 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -12.8708 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,3) 105.6613 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -131.5323 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,8) 12.7286 calculate D2E/DX2 analytically ! ! D5 D(16,1,9,8) -106.1359 calculate D2E/DX2 analytically ! ! D6 D(17,1,9,8) 131.5881 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -173.263 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 8.2099 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -178.4941 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,15) 1.3085 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) -0.135 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,15) 179.6676 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,7) 178.5888 calculate D2E/DX2 analytically ! ! D14 D(2,3,8,9) -0.258 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,7) -0.0585 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,9) -178.9053 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.1878 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,12) -179.8255 calculate D2E/DX2 analytically ! ! D19 D(15,4,5,6) -179.6208 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,12) 0.3659 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) -0.0517 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,11) -179.9353 calculate D2E/DX2 analytically ! ! D23 D(12,5,6,7) 179.9616 calculate D2E/DX2 analytically ! ! D24 D(12,5,6,11) 0.078 calculate D2E/DX2 analytically ! ! D25 D(4,5,12,13) 0.174 calculate D2E/DX2 analytically ! ! D26 D(4,5,12,14) -179.7847 calculate D2E/DX2 analytically ! ! D27 D(6,5,12,13) -179.839 calculate D2E/DX2 analytically ! ! D28 D(6,5,12,14) 0.2024 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) -0.1393 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 179.7877 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 179.7437 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) -0.3292 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.1948 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 178.8119 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) -179.733 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) -1.1159 calculate D2E/DX2 analytically ! ! D37 D(3,8,9,1) -7.7731 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,1) 173.4655 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006315 0.012785 0.000484 2 8 0 0.029035 -0.100164 1.415642 3 6 0 1.346638 -0.046039 1.768523 4 6 0 1.912442 -0.235626 2.995428 5 6 0 3.308622 -0.085023 3.069454 6 6 0 4.062684 0.242447 1.952992 7 6 0 3.468884 0.436656 0.702875 8 6 0 2.106760 0.282004 0.647413 9 8 0 1.288277 0.433679 -0.425259 10 1 0 4.040810 0.695179 -0.175352 11 1 0 5.135462 0.347228 2.056081 12 6 0 3.988618 -0.279202 4.363923 13 8 0 3.430629 -0.567012 5.390459 14 1 0 5.085906 -0.138540 4.335500 15 1 0 1.342132 -0.485167 3.878448 16 1 0 -0.230631 -0.961227 -0.441350 17 1 0 -0.741066 0.760984 -0.288165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420098 0.000000 3 C 2.227084 1.365112 0.000000 4 C 3.565532 2.461969 1.364321 0.000000 5 C 4.518512 3.673012 2.354427 1.406230 0.000000 6 C 4.519047 4.083681 2.737546 2.436959 1.386483 7 C 3.570718 3.553698 2.423329 2.851363 2.428689 8 C 2.226226 2.247926 1.393659 2.412234 2.728638 9 O 1.426316 2.293381 2.246378 3.540995 4.069873 10 H 4.108016 4.388413 3.403912 3.930673 3.416662 11 H 5.547540 5.165842 3.820018 3.407338 2.133333 12 C 5.923204 4.939910 3.710866 2.487004 1.475042 13 O 6.418768 5.252424 4.211040 2.854976 2.373660 14 H 6.689244 5.839434 4.536525 3.446171 2.182767 15 H 4.135803 2.817421 2.155142 1.080393 2.163717 16 H 1.092810 2.063316 2.865115 4.114692 5.061599 17 H 1.087648 2.058541 3.039697 4.337777 5.328162 6 7 8 9 10 6 C 0.000000 7 C 1.397536 0.000000 8 C 2.351965 1.371996 0.000000 9 O 3.659232 2.455146 1.357772 0.000000 10 H 2.176073 1.079452 2.142009 2.776197 0.000000 11 H 1.082801 2.148639 3.340903 4.578794 2.509707 12 C 2.467832 3.766411 4.203426 5.544033 4.642969 13 O 3.587604 4.793981 4.996993 6.278028 5.739660 14 H 2.620779 4.017658 4.759638 6.116719 4.704796 15 H 3.411482 3.931551 3.407755 4.401030 5.010925 16 H 5.061052 4.117005 2.862590 2.062305 4.589078 17 H 5.326132 4.337168 3.035596 2.060135 4.783659 11 12 13 14 15 11 H 0.000000 12 C 2.652131 0.000000 13 O 3.854914 1.203313 0.000000 14 H 2.331132 1.106632 2.009096 0.000000 15 H 4.289901 2.698517 2.579670 3.787465 0.000000 16 H 6.061696 6.431008 6.897117 7.194489 4.621781 17 H 6.340368 6.715193 7.170313 7.492731 4.822164 16 17 16 H 0.000000 17 H 1.802781 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 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 2.894742 -0.683255 0.102500 2 8 0 1.725988 -1.471057 -0.070887 3 6 0 0.672721 -0.603853 -0.024868 4 6 0 -0.663354 -0.879923 -0.017071 5 6 0 -1.529912 0.227412 0.002132 6 6 0 -1.045966 1.526676 0.008623 7 6 0 0.325644 1.794389 -0.002561 8 6 0 1.156894 0.702976 -0.017206 9 8 0 2.514062 0.682588 -0.052200 10 1 0 0.718886 2.799663 -0.001102 11 1 0 -1.749938 2.349249 0.024601 12 6 0 -2.987840 0.003761 0.015411 13 8 0 -3.511155 -1.079799 0.014039 14 1 0 -3.597249 0.927413 0.026458 15 1 0 -1.060591 -1.884578 -0.028013 16 1 0 3.294076 -0.833035 1.108648 17 1 0 3.626073 -0.941668 -0.659967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8983169 0.7577272 0.6034799 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.1556188400 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 414 RedAO= T EigKep= 3.60D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Initial guess from the checkpoint file: "/scratch/webmo-5066/567440/Gau-3164.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(RM062X) = -534.095516751 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 414 NBasis= 414 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 414 NOA= 39 NOB= 39 NVA= 375 NVB= 375 **** Warning!!: The largest alpha MO coefficient is 0.30268239D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.71D-14 1.85D-09 XBig12= 1.02D+02 6.54D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.71D-14 1.85D-09 XBig12= 1.27D+01 6.49D-01. 51 vectors produced by pass 2 Test12= 2.71D-14 1.85D-09 XBig12= 2.89D-01 7.81D-02. 51 vectors produced by pass 3 Test12= 2.71D-14 1.85D-09 XBig12= 3.81D-03 7.90D-03. 51 vectors produced by pass 4 Test12= 2.71D-14 1.85D-09 XBig12= 2.76D-05 6.93D-04. 51 vectors produced by pass 5 Test12= 2.71D-14 1.85D-09 XBig12= 1.79D-07 4.48D-05. 46 vectors produced by pass 6 Test12= 2.71D-14 1.85D-09 XBig12= 9.60D-10 3.07D-06. 19 vectors produced by pass 7 Test12= 2.71D-14 1.85D-09 XBig12= 4.55D-12 1.98D-07. 3 vectors produced by pass 8 Test12= 2.71D-14 1.85D-09 XBig12= 2.20D-14 1.22D-08. 1 vectors produced by pass 9 Test12= 2.71D-14 1.85D-09 XBig12= 5.46D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 375 with 54 vectors. Isotropic polarizability for W= 0.000000 96.85 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68820 -19.68347 -19.62175 -10.67392 -10.62814 Alpha occ. eigenvalues -- -10.62631 -10.62013 -10.56683 -10.56480 -10.56238 Alpha occ. eigenvalues -- -10.56013 -1.27699 -1.17966 -1.17381 -0.99025 Alpha occ. eigenvalues -- -0.88929 -0.87324 -0.79876 -0.74442 -0.73060 Alpha occ. eigenvalues -- -0.67938 -0.62688 -0.62472 -0.61418 -0.58054 Alpha occ. eigenvalues -- -0.53937 -0.53161 -0.52214 -0.49673 -0.49439 Alpha occ. eigenvalues -- -0.48739 -0.47483 -0.46841 -0.46355 -0.42950 Alpha occ. eigenvalues -- -0.39871 -0.33461 -0.32260 -0.28387 Alpha virt. eigenvalues -- -0.02770 0.01415 0.07339 0.07725 0.08234 Alpha virt. eigenvalues -- 0.10149 0.11649 0.12194 0.12306 0.13672 Alpha virt. eigenvalues -- 0.15792 0.19584 0.19861 0.21973 0.23243 Alpha virt. eigenvalues -- 0.25987 0.27021 0.28670 0.30592 0.31265 Alpha virt. eigenvalues -- 0.32176 0.33142 0.34461 0.34831 0.35550 Alpha virt. eigenvalues -- 0.36696 0.38133 0.38472 0.39117 0.40458 Alpha virt. eigenvalues -- 0.41835 0.42349 0.43466 0.43865 0.44243 Alpha virt. eigenvalues -- 0.44624 0.46003 0.46394 0.47116 0.48565 Alpha virt. eigenvalues -- 0.48815 0.49690 0.51332 0.52683 0.52794 Alpha virt. eigenvalues -- 0.54926 0.55893 0.57085 0.58514 0.60161 Alpha virt. eigenvalues -- 0.61036 0.62489 0.64018 0.65669 0.66674 Alpha virt. eigenvalues -- 0.67036 0.67546 0.71046 0.71482 0.73718 Alpha virt. eigenvalues -- 0.74851 0.75543 0.77641 0.79317 0.79897 Alpha virt. eigenvalues -- 0.80880 0.82783 0.83439 0.84295 0.86340 Alpha virt. eigenvalues -- 0.86868 0.89086 0.90147 0.90390 0.91445 Alpha virt. eigenvalues -- 0.92293 0.93672 0.95209 0.97118 0.98549 Alpha virt. eigenvalues -- 1.00270 1.00803 1.02612 1.04777 1.05488 Alpha virt. eigenvalues -- 1.07621 1.09260 1.09354 1.10936 1.11345 Alpha virt. eigenvalues -- 1.14042 1.16115 1.16671 1.17223 1.19291 Alpha virt. eigenvalues -- 1.20296 1.23261 1.25474 1.27134 1.27654 Alpha virt. eigenvalues -- 1.28560 1.30052 1.31208 1.31477 1.32488 Alpha virt. eigenvalues -- 1.34904 1.35736 1.36747 1.39384 1.41346 Alpha virt. eigenvalues -- 1.42098 1.43175 1.44886 1.48461 1.50001 Alpha virt. eigenvalues -- 1.50671 1.52774 1.57059 1.58770 1.60462 Alpha virt. eigenvalues -- 1.64239 1.69899 1.73846 1.75700 1.77234 Alpha virt. eigenvalues -- 1.78042 1.79740 1.83667 1.87213 1.92515 Alpha virt. eigenvalues -- 1.93192 1.94567 1.97200 1.98991 1.99202 Alpha virt. eigenvalues -- 2.04194 2.05469 2.05878 2.09186 2.12393 Alpha virt. eigenvalues -- 2.14342 2.16148 2.18594 2.20702 2.21596 Alpha virt. eigenvalues -- 2.22799 2.26551 2.27256 2.28761 2.29107 Alpha virt. eigenvalues -- 2.31279 2.31668 2.32364 2.36632 2.39784 Alpha virt. eigenvalues -- 2.40549 2.42311 2.44595 2.45015 2.46605 Alpha virt. eigenvalues -- 2.48556 2.52632 2.53298 2.54858 2.56462 Alpha virt. eigenvalues -- 2.57068 2.59435 2.65047 2.65667 2.67061 Alpha virt. eigenvalues -- 2.67444 2.69267 2.70028 2.71168 2.71457 Alpha virt. eigenvalues -- 2.74352 2.76082 2.78833 2.79185 2.80268 Alpha virt. eigenvalues -- 2.81737 2.84771 2.86494 2.86676 2.88185 Alpha virt. eigenvalues -- 2.88956 2.90125 2.93459 2.94114 2.94743 Alpha virt. eigenvalues -- 2.94951 2.97138 2.98823 2.99832 3.00761 Alpha virt. eigenvalues -- 3.00791 3.02340 3.03820 3.04889 3.05765 Alpha virt. eigenvalues -- 3.07178 3.08225 3.08726 3.09987 3.10674 Alpha virt. eigenvalues -- 3.12226 3.12896 3.15096 3.16618 3.17715 Alpha virt. eigenvalues -- 3.18296 3.20143 3.20792 3.21177 3.23307 Alpha virt. eigenvalues -- 3.25378 3.25915 3.26857 3.27653 3.30209 Alpha virt. eigenvalues -- 3.32032 3.33085 3.35106 3.37854 3.38614 Alpha virt. eigenvalues -- 3.39446 3.40463 3.40901 3.43136 3.43393 Alpha virt. eigenvalues -- 3.44684 3.46103 3.47215 3.49985 3.51482 Alpha virt. eigenvalues -- 3.52138 3.53008 3.54249 3.54961 3.61514 Alpha virt. eigenvalues -- 3.62733 3.65069 3.65104 3.66245 3.67270 Alpha virt. eigenvalues -- 3.68330 3.69238 3.70497 3.72177 3.74219 Alpha virt. eigenvalues -- 3.76813 3.78993 3.82028 3.82653 3.85300 Alpha virt. eigenvalues -- 3.86188 3.86673 3.87951 3.89108 3.91646 Alpha virt. eigenvalues -- 3.96311 3.97641 3.97714 3.99605 4.01131 Alpha virt. eigenvalues -- 4.03497 4.04839 4.07142 4.09920 4.11750 Alpha virt. eigenvalues -- 4.12428 4.14251 4.16407 4.17866 4.18147 Alpha virt. eigenvalues -- 4.18738 4.20906 4.22722 4.23792 4.26037 Alpha virt. eigenvalues -- 4.28476 4.30690 4.32261 4.34657 4.35612 Alpha virt. eigenvalues -- 4.37682 4.41279 4.42679 4.44951 4.49662 Alpha virt. eigenvalues -- 4.50644 4.55465 4.58455 4.64556 4.67422 Alpha virt. eigenvalues -- 4.68694 4.69383 4.70668 4.73538 4.75929 Alpha virt. eigenvalues -- 4.79255 4.80985 4.82949 4.87507 4.88983 Alpha virt. eigenvalues -- 4.91002 4.94503 4.95771 4.97580 5.03292 Alpha virt. eigenvalues -- 5.05561 5.09664 5.11070 5.11793 5.15337 Alpha virt. eigenvalues -- 5.21504 5.25259 5.25801 5.34126 5.34784 Alpha virt. eigenvalues -- 5.38156 5.38694 5.46265 5.53631 5.55295 Alpha virt. eigenvalues -- 5.59585 5.64108 5.66999 5.67834 5.70523 Alpha virt. eigenvalues -- 5.72541 5.74091 5.78629 5.81125 5.85968 Alpha virt. eigenvalues -- 5.90804 5.91948 6.01921 6.09628 6.10081 Alpha virt. eigenvalues -- 6.15013 6.17583 6.21280 6.23006 6.33396 Alpha virt. eigenvalues -- 6.38201 6.39420 6.48758 6.53124 6.67141 Alpha virt. eigenvalues -- 6.71801 6.74131 6.78692 6.82743 6.82843 Alpha virt. eigenvalues -- 6.87291 6.98043 7.00437 7.04754 7.12197 Alpha virt. eigenvalues -- 7.13812 7.18544 7.25761 7.47831 8.40359 Alpha virt. eigenvalues -- 11.06102 11.15430 11.64105 11.86119 12.45356 Alpha virt. eigenvalues -- 12.80269 13.03476 13.61008 13.84643 15.45609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536332 0.334740 -0.064349 0.006575 -0.000854 -0.000755 2 O 0.334740 7.798765 0.388880 -0.042251 0.002795 -0.000336 3 C -0.064349 0.388880 5.113383 0.363171 -0.087539 -0.045896 4 C 0.006575 -0.042251 0.363171 5.203849 0.254646 -0.074247 5 C -0.000854 0.002795 -0.087539 0.254646 5.943686 0.465901 6 C -0.000755 -0.000336 -0.045896 -0.074247 0.465901 4.975571 7 C 0.005050 0.009078 0.006978 -0.029161 -0.050691 0.460025 8 C -0.064102 -0.114262 0.289489 -0.001294 -0.052270 -0.039346 9 O 0.326567 -0.037870 -0.119939 0.011820 -0.001637 0.004308 10 H -0.000495 -0.000034 0.010380 -0.003033 0.007094 -0.042765 11 H 0.000017 0.000007 -0.001667 0.007360 -0.070291 0.426058 12 C -0.000007 -0.000078 0.017187 0.002760 0.023676 -0.028465 13 O -0.000001 -0.000001 0.005607 0.030989 -0.184410 0.003914 14 H -0.000002 0.000003 0.001151 0.023249 -0.197496 -0.005906 15 H -0.000522 0.001233 -0.029329 0.401953 -0.066866 0.005498 16 H 0.394564 -0.052618 0.005796 0.002214 -0.000104 -0.000158 17 H 0.405368 -0.033926 0.001979 -0.000663 0.000025 0.000068 7 8 9 10 11 12 1 C 0.005050 -0.064102 0.326567 -0.000495 0.000017 -0.000007 2 O 0.009078 -0.114262 -0.037870 -0.000034 0.000007 -0.000078 3 C 0.006978 0.289489 -0.119939 0.010380 -0.001667 0.017187 4 C -0.029161 -0.001294 0.011820 -0.003033 0.007360 0.002760 5 C -0.050691 -0.052270 -0.001637 0.007094 -0.070291 0.023676 6 C 0.460025 -0.039346 0.004308 -0.042765 0.426058 -0.028465 7 C 5.043456 0.393239 -0.046525 0.423533 -0.038855 0.002708 8 C 0.393239 5.046685 0.404088 -0.053465 0.008506 -0.002151 9 O -0.046525 0.404088 7.793644 0.001482 -0.000095 -0.000013 10 H 0.423533 -0.053465 0.001482 0.538930 -0.007784 0.000049 11 H -0.038855 0.008506 -0.000095 -0.007784 0.551622 0.001357 12 C 0.002708 -0.002151 -0.000013 0.000049 0.001357 4.607741 13 O -0.000462 0.000085 0.000000 0.000001 0.000101 0.748279 14 H 0.000113 -0.000339 0.000000 -0.000001 0.005959 0.501558 15 H -0.001648 0.010966 0.000015 0.000035 -0.000079 0.001482 16 H 0.002042 0.005612 -0.051936 0.000053 -0.000001 0.000001 17 H -0.000735 0.001420 -0.032601 -0.000031 0.000000 -0.000002 13 14 15 16 17 1 C -0.000001 -0.000002 -0.000522 0.394564 0.405368 2 O -0.000001 0.000003 0.001233 -0.052618 -0.033926 3 C 0.005607 0.001151 -0.029329 0.005796 0.001979 4 C 0.030989 0.023249 0.401953 0.002214 -0.000663 5 C -0.184410 -0.197496 -0.066866 -0.000104 0.000025 6 C 0.003914 -0.005906 0.005498 -0.000158 0.000068 7 C -0.000462 0.000113 -0.001648 0.002042 -0.000735 8 C 0.000085 -0.000339 0.010966 0.005612 0.001420 9 O 0.000000 0.000000 0.000015 -0.051936 -0.032601 10 H 0.000001 -0.000001 0.000035 0.000053 -0.000031 11 H 0.000101 0.005959 -0.000079 -0.000001 0.000000 12 C 0.748279 0.501558 0.001482 0.000001 -0.000002 13 O 7.755165 -0.073084 0.016151 0.000000 0.000000 14 H -0.073084 0.672094 0.001820 0.000000 0.000000 15 H 0.016151 0.001820 0.505775 0.000042 -0.000019 16 H 0.000000 0.000000 0.000042 0.679860 -0.080713 17 H 0.000000 0.000000 -0.000019 -0.080713 0.628048 Mulliken charges: 1 1 C 0.121876 2 O -0.254125 3 C 0.144720 4 C -0.157937 5 C 0.014334 6 C -0.103470 7 C -0.178145 8 C 0.167138 9 O -0.251309 10 H 0.126051 11 H 0.117784 12 C 0.123919 13 O -0.302335 14 H 0.070880 15 H 0.153494 16 H 0.095346 17 H 0.111781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329003 2 O -0.254125 3 C 0.144720 4 C -0.004443 5 C 0.014334 6 C 0.014314 7 C -0.052094 8 C 0.167138 9 O -0.251309 12 C 0.194799 13 O -0.302335 APT charges: 1 1 C 0.865107 2 O -0.783023 3 C 0.356774 4 C -0.005488 5 C -0.385694 6 C 0.017247 7 C -0.134013 8 C 0.572062 9 O -0.870267 10 H 0.073663 11 H 0.059011 12 C 1.017419 13 O -0.762882 14 H -0.050350 15 H 0.106486 16 H -0.052695 17 H -0.023356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.789056 2 O -0.783023 3 C 0.356774 4 C 0.100998 5 C -0.385694 6 C 0.076258 7 C -0.060350 8 C 0.572062 9 O -0.870267 12 C 0.967068 13 O -0.762882 Electronic spatial extent (au): = 1750.5043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2010 Y= 2.0833 Z= 0.2809 Tot= 3.8295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1998 YY= -61.2981 ZZ= -63.3761 XY= -10.4289 XZ= 0.7509 YZ= -0.1114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2418 YY= 1.6599 ZZ= -0.4181 XY= -10.4289 XZ= 0.7509 YZ= -0.1114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.0467 YYY= 8.2657 ZZZ= 0.0995 XYY= 3.0649 XXY= 13.4245 XXZ= 1.2290 XZZ= 5.7955 YZZ= -5.8140 YYZ= 0.1010 XYZ= -0.5192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1703.1878 YYYY= -470.9536 ZZZZ= -71.5227 XXXY= -156.5214 XXXZ= 0.5576 YYYX= 8.2964 YYYZ= 0.1308 ZZZX= 0.5427 ZZZY= -0.3052 XXYY= -381.1543 XXZZ= -276.4843 YYZZ= -101.8834 XXYZ= 1.0198 YYXZ= 0.1031 ZZXY= 1.1711 N-N= 5.761556188400D+02 E-N=-2.399656779490D+03 KE= 5.312152638277D+02 Exact polarizability: 140.580 -0.414 99.142 0.660 -0.016 50.820 Approx polarizability: 165.575 6.571 140.756 0.035 0.281 70.675 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 --- -21.6019 -8.4257 -0.0010 -0.0003 0.0003 8.8373 Low frequencies --- 85.2443 108.5777 186.4047 Diagonal vibrational polarizability: 33.0180050 5.5870944 42.4704755 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 -- 85.1740 108.5515 186.3993 Red. masses -- 2.6200 6.0223 8.2070 Frc consts -- 0.0112 0.0418 0.1680 IR Inten -- 5.2242 9.7768 7.8154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.25 0.03 -0.03 -0.11 -0.14 -0.15 -0.01 2 8 0.01 0.01 -0.16 -0.01 0.00 0.00 -0.21 -0.03 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.10 0.08 0.01 4 6 0.00 0.00 -0.10 0.00 0.00 -0.21 -0.10 0.18 0.02 5 6 0.01 0.00 -0.04 -0.01 0.00 -0.22 -0.02 0.22 0.01 6 6 0.01 0.00 -0.01 -0.01 0.00 -0.16 0.02 0.20 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.10 0.00 8 6 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.04 0.00 9 8 0.01 -0.01 -0.03 0.00 0.02 0.33 0.00 -0.10 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 0.12 0.07 -0.01 11 1 0.00 0.00 0.04 -0.01 0.00 -0.19 0.08 0.25 -0.01 12 6 0.01 0.00 0.04 0.00 0.00 -0.07 0.03 -0.10 -0.01 13 8 0.01 0.00 0.12 0.00 0.00 0.34 0.43 -0.29 -0.01 14 1 0.00 0.00 0.04 -0.01 0.00 -0.29 -0.27 -0.31 -0.03 15 1 0.00 0.00 -0.14 0.00 0.00 -0.24 -0.17 0.21 0.02 16 1 -0.48 0.10 0.44 0.31 -0.28 -0.26 -0.14 -0.19 -0.02 17 1 0.26 -0.07 0.58 -0.16 0.17 -0.37 -0.17 -0.22 -0.02 4 5 6 A A A Frequencies -- 210.1071 233.9444 371.3160 Red. masses -- 3.1330 5.7768 4.6701 Frc consts -- 0.0815 0.1863 0.3794 IR Inten -- 4.7866 0.1607 1.5359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 0.03 0.03 -0.01 0.02 -0.04 2 8 0.00 0.00 -0.04 -0.01 -0.02 0.35 0.01 0.00 -0.06 3 6 0.00 0.00 0.10 0.00 -0.01 -0.08 0.00 -0.02 0.26 4 6 0.00 0.00 0.09 -0.01 0.01 -0.33 -0.01 -0.01 -0.06 5 6 0.00 0.00 -0.03 0.00 0.01 -0.16 0.01 0.00 -0.21 6 6 0.00 0.00 0.05 0.00 0.01 0.17 0.00 0.00 -0.22 7 6 0.00 0.00 0.17 0.00 0.00 0.14 0.00 -0.01 0.12 8 6 0.00 0.00 0.08 -0.01 -0.01 -0.10 -0.02 -0.02 0.31 9 8 0.00 -0.01 -0.16 -0.01 -0.01 -0.20 -0.03 -0.01 -0.14 10 1 0.00 0.00 0.20 0.01 -0.01 0.32 0.02 -0.01 0.00 11 1 0.00 0.00 -0.02 0.01 0.00 0.44 -0.01 0.00 -0.40 12 6 0.00 0.00 -0.28 0.00 0.00 0.03 0.02 0.01 0.14 13 8 0.00 0.00 0.12 0.01 0.00 0.04 0.03 0.01 -0.03 14 1 -0.01 0.01 -0.87 0.00 -0.01 0.24 0.03 0.01 0.68 15 1 0.00 0.00 0.05 -0.02 0.01 -0.43 -0.03 0.00 -0.21 16 1 -0.07 0.09 0.02 0.15 0.22 0.00 -0.07 0.08 -0.01 17 1 0.04 -0.05 0.04 -0.08 -0.12 -0.02 0.03 0.00 0.01 7 8 9 A A A Frequencies -- 380.5106 437.4638 466.7647 Red. masses -- 8.2181 2.7793 5.1409 Frc consts -- 0.7011 0.3134 0.6599 IR Inten -- 1.5623 6.4819 7.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.19 0.00 0.00 0.00 -0.01 0.17 0.09 0.01 2 8 -0.10 0.08 0.00 0.00 0.01 -0.02 0.21 -0.07 -0.02 3 6 0.07 0.26 0.05 0.00 0.00 0.17 0.04 -0.15 0.00 4 6 0.08 0.16 -0.02 0.00 0.00 -0.18 -0.10 0.17 0.00 5 6 -0.12 -0.03 -0.04 0.00 0.00 0.12 -0.15 0.20 0.01 6 6 0.00 -0.04 -0.03 0.00 0.00 0.14 -0.01 0.17 0.00 7 6 0.04 0.07 0.02 0.00 0.00 -0.22 0.06 -0.13 0.00 8 6 0.25 0.18 0.04 0.00 0.00 0.14 0.01 -0.16 0.00 9 8 0.30 -0.07 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.18 0.16 0.00 -0.01 0.00 -0.62 0.25 -0.20 -0.01 11 1 0.05 0.01 -0.04 0.00 0.00 0.19 0.18 0.33 -0.02 12 6 -0.22 -0.18 0.02 0.00 0.00 -0.04 -0.22 -0.02 0.00 13 8 -0.31 -0.14 0.00 0.00 0.00 0.02 -0.08 -0.10 0.00 14 1 -0.20 -0.17 0.10 0.00 0.00 -0.26 -0.37 -0.12 0.00 15 1 0.33 0.06 -0.05 -0.01 0.01 -0.59 -0.29 0.24 -0.01 16 1 0.00 -0.23 0.01 -0.01 -0.01 -0.01 0.16 0.12 0.02 17 1 0.00 -0.35 0.02 0.00 0.00 -0.01 0.21 0.16 0.03 10 11 12 A A A Frequencies -- 604.1757 608.8717 639.5325 Red. masses -- 6.0224 3.9896 8.4902 Frc consts -- 1.2952 0.8714 2.0459 IR Inten -- 3.9122 7.2089 31.7391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.15 -0.02 -0.01 0.03 0.00 -0.06 -0.06 -0.01 2 8 -0.09 0.11 -0.01 -0.02 0.00 0.07 0.04 -0.18 -0.01 3 6 -0.14 -0.01 0.04 -0.01 0.00 -0.21 0.14 -0.05 0.01 4 6 -0.11 -0.13 0.02 0.00 -0.01 -0.12 0.20 0.10 0.01 5 6 0.05 -0.01 -0.07 0.02 0.00 0.35 0.24 0.09 -0.03 6 6 0.37 -0.04 0.03 0.04 0.01 -0.20 -0.04 0.30 0.02 7 6 0.34 0.06 -0.02 0.04 0.02 0.12 -0.02 0.25 -0.01 8 6 0.01 -0.05 -0.03 0.00 0.00 0.13 -0.15 0.04 0.00 9 8 -0.09 0.09 0.03 -0.01 0.00 -0.05 -0.20 -0.08 0.01 10 1 0.49 0.00 0.01 0.07 0.01 -0.03 0.20 0.17 0.00 11 1 0.44 0.02 0.14 0.04 0.01 -0.73 -0.18 0.18 0.08 12 6 -0.04 -0.11 -0.01 0.01 -0.03 0.03 0.23 -0.27 -0.01 13 8 -0.14 -0.09 0.00 -0.03 -0.01 -0.02 -0.28 -0.06 0.00 14 1 -0.04 -0.11 0.06 0.01 -0.02 -0.32 0.42 -0.14 0.02 15 1 -0.13 -0.12 0.05 -0.01 -0.01 -0.28 0.05 0.16 0.03 16 1 -0.10 0.13 -0.03 0.00 0.05 0.00 -0.05 -0.01 0.00 17 1 -0.13 0.14 -0.03 -0.02 0.02 0.00 -0.01 0.08 0.00 13 14 15 A A A Frequencies -- 746.2554 760.2225 805.5672 Red. masses -- 7.6250 4.5495 6.1203 Frc consts -- 2.5019 1.5492 2.3400 IR Inten -- 2.9464 0.2430 27.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.10 0.05 0.00 -0.03 0.00 0.06 0.03 0.02 2 8 0.19 0.27 -0.01 0.01 0.02 -0.05 -0.07 0.33 0.00 3 6 -0.11 0.02 -0.02 0.00 -0.01 0.34 -0.09 0.03 -0.02 4 6 -0.13 -0.20 0.00 0.00 0.00 -0.11 -0.09 0.07 0.00 5 6 -0.02 -0.02 0.00 0.00 0.00 0.16 0.09 0.05 0.00 6 6 0.01 0.03 0.00 -0.01 0.01 -0.16 -0.10 0.10 0.01 7 6 0.02 0.30 0.00 0.00 0.00 0.10 -0.07 -0.31 0.00 8 6 -0.13 0.08 0.00 -0.01 0.00 -0.35 0.01 -0.16 0.00 9 8 -0.09 -0.36 -0.02 0.00 0.01 0.06 0.08 -0.08 -0.01 10 1 -0.05 0.34 0.03 0.01 0.00 0.61 0.12 -0.38 -0.03 11 1 -0.14 -0.09 0.03 -0.01 0.00 -0.04 0.01 0.19 -0.01 12 6 -0.08 0.03 0.00 0.01 -0.01 0.03 0.28 -0.15 0.00 13 8 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.08 0.02 0.00 14 1 -0.14 -0.01 -0.01 0.02 0.00 -0.13 0.45 -0.03 0.00 15 1 -0.20 -0.18 0.04 -0.02 0.01 -0.54 -0.32 0.16 0.04 16 1 0.41 -0.14 0.00 0.01 -0.02 0.00 0.10 -0.10 -0.01 17 1 0.23 -0.06 -0.01 -0.01 -0.02 0.00 -0.04 -0.17 -0.02 16 17 18 A A A Frequencies -- 840.4928 846.6899 924.8741 Red. masses -- 1.4198 5.3747 1.3614 Frc consts -- 0.5910 2.2701 0.6861 IR Inten -- 39.2195 7.4558 14.6938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.08 -0.01 0.00 0.00 0.01 0.00 2 8 0.00 -0.01 -0.01 -0.02 -0.12 0.00 -0.01 0.00 0.01 3 6 -0.01 -0.01 0.02 -0.12 -0.13 -0.01 0.00 0.00 -0.06 4 6 -0.02 -0.02 0.00 -0.24 -0.23 0.00 0.00 0.00 0.16 5 6 0.00 0.00 -0.04 0.05 0.02 0.01 0.00 0.00 -0.03 6 6 -0.01 0.01 0.10 -0.09 0.14 -0.03 0.00 0.00 0.03 7 6 0.00 0.02 0.11 -0.04 0.16 -0.03 0.00 0.00 -0.04 8 6 0.00 0.01 -0.10 0.03 0.05 0.04 0.00 0.00 0.00 9 8 0.02 0.02 0.02 0.28 0.18 -0.01 0.00 -0.01 0.00 10 1 -0.01 0.02 -0.70 -0.06 0.18 0.20 0.00 0.00 0.21 11 1 -0.02 0.01 -0.67 -0.24 0.02 0.22 0.00 0.00 -0.16 12 6 0.01 0.00 -0.02 0.09 -0.05 0.01 0.00 0.00 -0.03 13 8 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 14 1 0.01 0.00 0.15 0.12 -0.03 -0.05 0.00 0.00 0.19 15 1 -0.05 -0.01 -0.03 -0.64 -0.09 0.01 -0.01 0.01 -0.93 16 1 0.01 -0.01 0.00 -0.03 -0.04 0.02 0.01 0.00 0.00 17 1 0.00 -0.02 0.00 0.07 -0.16 0.04 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 961.5789 970.5209 1028.8173 Red. masses -- 1.3526 2.9560 8.5054 Frc consts -- 0.7369 1.6404 5.3042 IR Inten -- 2.4916 18.6459 40.6498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.02 0.01 0.14 0.56 -0.01 2 8 0.00 0.00 0.00 0.03 -0.09 -0.01 -0.29 -0.13 -0.04 3 6 0.00 0.00 0.03 -0.06 0.04 0.00 0.03 -0.05 0.04 4 6 0.00 0.00 -0.05 -0.15 0.21 0.01 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.02 -0.03 0.00 6 6 0.00 -0.01 0.12 0.11 -0.20 -0.01 -0.08 0.01 0.00 7 6 0.00 0.00 -0.11 -0.03 0.04 0.01 0.03 0.06 0.01 8 6 0.00 0.00 0.02 0.02 0.03 0.00 -0.02 -0.02 -0.03 9 8 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.17 -0.33 0.04 10 1 -0.01 0.00 0.64 -0.50 0.22 -0.03 0.02 0.07 -0.04 11 1 0.00 0.01 -0.70 0.11 -0.22 0.03 -0.21 -0.10 -0.01 12 6 0.00 0.00 -0.02 0.14 -0.06 0.00 -0.02 0.01 0.00 13 8 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 14 1 0.01 0.00 0.10 0.26 0.02 0.00 -0.03 0.01 0.00 15 1 -0.01 0.00 0.26 -0.48 0.35 0.00 0.23 -0.05 0.06 16 1 -0.01 0.01 0.00 0.10 0.08 0.01 -0.02 0.14 -0.01 17 1 0.01 0.00 0.00 0.12 0.15 0.01 0.13 0.50 0.01 22 23 24 A A A Frequencies -- 1049.5048 1100.8128 1128.9679 Red. masses -- 1.7848 3.6138 1.8158 Frc consts -- 1.1583 2.5802 1.3636 IR Inten -- 1.0838 117.3187 39.7591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.33 -0.09 0.10 -0.03 0.02 -0.02 2 8 0.00 0.00 0.00 -0.16 -0.08 -0.04 0.05 -0.06 0.01 3 6 0.00 0.00 0.00 -0.07 0.12 0.00 -0.05 0.09 0.00 4 6 0.00 0.00 0.03 -0.02 0.00 0.00 -0.05 -0.11 0.00 5 6 0.00 0.00 -0.11 -0.05 -0.04 0.00 -0.06 0.02 0.00 6 6 0.00 0.00 0.04 0.01 0.03 0.00 0.01 0.09 0.00 7 6 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.04 -0.07 0.00 8 6 0.00 0.00 -0.01 -0.07 -0.03 0.00 0.10 0.05 0.00 9 8 0.00 0.00 0.00 -0.09 0.12 -0.04 -0.04 -0.05 0.01 10 1 0.00 0.00 0.03 0.38 -0.16 0.01 -0.43 0.08 0.00 11 1 0.00 0.00 -0.20 0.04 0.06 0.00 0.47 0.48 0.01 12 6 0.00 0.00 0.23 0.03 -0.01 0.00 0.06 -0.02 0.00 13 8 0.00 0.00 -0.06 0.00 0.01 0.00 -0.01 0.00 0.00 14 1 -0.01 0.00 -0.93 0.08 0.02 0.00 0.09 0.00 0.00 15 1 0.00 0.00 -0.14 0.55 -0.22 0.01 0.31 -0.26 -0.01 16 1 0.00 0.00 0.00 0.43 -0.11 0.06 -0.04 0.12 0.00 17 1 0.00 0.00 0.00 0.23 0.04 -0.03 0.11 0.28 0.02 25 26 27 A A A Frequencies -- 1155.0226 1162.8543 1213.8978 Red. masses -- 1.7697 1.7216 1.5199 Frc consts -- 1.3910 1.3716 1.3196 IR Inten -- 6.9983 8.6354 3.2259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.12 -0.10 0.02 0.15 -0.03 0.03 0.00 2 8 0.06 -0.03 0.04 0.06 -0.03 -0.04 0.03 0.01 -0.02 3 6 -0.06 0.07 0.00 -0.03 0.02 0.00 -0.01 -0.08 -0.01 4 6 -0.06 0.03 0.00 -0.03 0.00 0.00 -0.01 0.05 0.00 5 6 -0.09 -0.03 0.00 -0.05 -0.01 0.00 -0.12 -0.01 0.00 6 6 -0.09 -0.01 0.00 -0.07 0.00 0.00 0.01 -0.01 0.00 7 6 0.08 0.02 0.00 0.06 0.00 0.00 0.01 0.07 0.00 8 6 0.06 0.01 0.00 0.07 0.03 0.00 -0.07 -0.05 0.01 9 8 -0.01 -0.02 0.03 0.01 -0.02 -0.04 0.05 0.00 0.02 10 1 0.58 -0.16 -0.01 0.28 -0.08 0.00 -0.07 0.10 0.00 11 1 -0.34 -0.21 0.00 -0.20 -0.11 0.00 0.16 0.12 0.00 12 6 0.06 -0.02 0.00 0.03 -0.01 0.00 0.06 -0.02 0.00 13 8 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 14 1 0.15 0.04 0.00 0.08 0.02 0.00 0.18 0.06 0.00 15 1 0.18 -0.06 -0.01 0.03 -0.02 0.01 0.46 -0.14 -0.01 16 1 -0.37 0.21 0.05 0.52 -0.14 -0.11 0.15 0.35 -0.02 17 1 0.35 0.04 0.21 -0.51 0.35 -0.34 -0.29 -0.63 -0.03 28 29 30 A A A Frequencies -- 1238.8185 1282.5808 1304.3960 Red. masses -- 1.4400 1.3694 5.8222 Frc consts -- 1.3020 1.3273 5.8366 IR Inten -- 0.4252 5.3692 430.1474 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 0.01 0.00 -0.11 0.04 0.00 2 8 -0.01 -0.04 -0.03 -0.02 -0.01 0.00 0.14 -0.09 0.00 3 6 -0.01 0.07 0.00 0.07 0.03 0.00 -0.04 0.28 0.01 4 6 0.01 -0.04 0.00 0.03 -0.02 0.00 -0.16 0.06 0.00 5 6 0.08 0.02 0.00 -0.07 -0.11 0.00 0.21 -0.11 0.00 6 6 -0.02 0.01 0.00 -0.03 -0.01 0.00 0.21 0.05 0.00 7 6 0.00 -0.05 0.00 -0.02 0.03 0.00 -0.27 -0.02 0.00 8 6 0.08 0.04 0.00 -0.03 0.06 0.00 -0.22 -0.09 0.00 9 8 -0.06 -0.02 0.03 0.00 -0.01 0.00 0.16 -0.04 0.00 10 1 0.00 -0.05 0.00 0.43 -0.14 -0.01 0.54 -0.35 -0.01 11 1 -0.15 -0.10 0.00 0.48 0.42 0.00 0.06 -0.10 0.00 12 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.08 0.02 0.00 13 8 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 14 1 -0.13 -0.05 0.00 0.19 0.13 0.00 -0.18 -0.04 0.00 15 1 -0.27 0.07 0.00 -0.51 0.19 0.01 0.29 -0.11 -0.01 16 1 0.27 0.73 0.01 0.01 0.01 0.00 0.06 0.04 -0.06 17 1 -0.13 -0.46 0.01 -0.03 -0.08 0.00 -0.12 0.00 -0.01 31 32 33 A A A Frequencies -- 1398.0920 1443.5800 1450.9487 Red. masses -- 2.1612 1.8712 1.4514 Frc consts -- 2.4890 2.2975 1.8002 IR Inten -- 1.4354 28.4134 2.7878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.03 0.00 0.04 0.11 0.00 2 8 0.02 -0.02 0.00 -0.03 0.02 0.00 0.04 -0.03 0.00 3 6 -0.04 -0.03 0.00 0.07 0.01 0.00 0.04 0.07 0.00 4 6 0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 -0.02 0.00 5 6 -0.02 0.16 0.00 -0.05 -0.15 0.00 -0.02 -0.04 0.00 6 6 -0.01 -0.13 0.00 0.00 0.07 0.00 0.00 0.05 0.00 7 6 -0.02 -0.04 0.00 0.00 0.07 0.00 0.02 -0.02 0.00 8 6 -0.08 0.16 0.00 0.05 -0.13 0.00 0.05 0.00 0.00 9 8 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.07 0.00 -0.01 10 1 0.30 -0.18 0.00 -0.07 0.11 0.00 -0.09 0.02 0.00 11 1 0.23 0.05 0.00 -0.01 0.07 0.00 -0.13 -0.06 0.00 12 6 0.10 -0.03 0.00 0.08 -0.02 0.00 0.01 0.00 0.00 13 8 -0.03 0.05 0.00 0.01 0.08 0.00 0.00 0.01 0.00 14 1 -0.62 -0.53 0.00 -0.70 -0.57 0.00 -0.06 -0.06 0.00 15 1 0.06 -0.05 0.00 -0.09 0.05 0.00 -0.06 -0.02 0.00 16 1 -0.02 -0.14 -0.01 0.02 0.18 0.02 -0.25 -0.67 0.00 17 1 -0.01 -0.15 0.03 0.01 0.18 -0.04 -0.24 -0.59 -0.02 34 35 36 A A A Frequencies -- 1502.9929 1543.6233 1565.1695 Red. masses -- 4.3017 3.0313 1.2404 Frc consts -- 5.7254 4.2555 1.7904 IR Inten -- 238.0673 161.3869 24.1492 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.07 -0.01 0.01 -0.08 0.03 -0.01 2 8 -0.08 0.04 0.00 -0.02 0.04 0.00 -0.02 0.01 0.00 3 6 0.28 -0.04 0.00 -0.01 -0.18 0.00 0.02 -0.05 0.00 4 6 -0.08 -0.12 0.00 -0.14 0.10 0.00 -0.04 0.02 0.00 5 6 -0.22 0.13 0.00 0.17 -0.04 0.00 0.02 -0.02 0.00 6 6 0.25 0.07 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 7 6 -0.21 -0.02 0.00 -0.13 0.08 0.00 -0.04 0.01 0.00 8 6 0.06 0.06 0.00 0.21 0.06 0.00 0.07 0.02 0.00 9 8 -0.03 -0.03 0.00 -0.07 -0.01 0.00 -0.03 0.01 0.00 10 1 0.27 -0.22 0.00 0.39 -0.11 0.00 0.09 -0.03 0.00 11 1 -0.39 -0.49 0.00 0.30 0.21 0.00 0.02 0.01 0.00 12 6 0.07 -0.01 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 13 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.19 0.08 0.00 -0.06 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.07 -0.16 0.00 0.41 -0.11 -0.01 0.08 -0.03 0.00 16 1 -0.11 0.21 0.08 -0.37 0.05 0.18 0.59 -0.23 -0.29 17 1 -0.09 0.15 -0.14 -0.26 0.03 -0.30 0.43 -0.16 0.51 37 38 39 A A A Frequencies -- 1680.3613 1702.6411 1833.6593 Red. masses -- 7.7157 7.9366 10.7864 Frc consts -- 12.8360 13.5559 21.3681 IR Inten -- 40.2869 11.9861 321.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 2 8 0.02 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 3 6 -0.31 0.08 0.00 0.36 0.24 0.00 0.02 0.00 0.00 4 6 0.34 -0.10 0.00 -0.23 -0.12 0.00 -0.03 0.03 0.00 5 6 -0.10 0.17 0.00 0.12 0.30 0.00 -0.01 -0.08 0.00 6 6 0.07 -0.09 0.00 -0.25 -0.28 0.00 -0.04 0.00 0.00 7 6 -0.29 0.23 0.00 0.08 0.16 0.00 0.04 -0.02 0.00 8 6 0.26 -0.34 0.00 -0.01 -0.31 0.00 -0.03 0.02 0.00 9 8 -0.02 0.02 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 10 1 0.40 0.00 0.00 0.06 0.20 0.00 -0.04 0.01 0.00 11 1 0.14 -0.04 0.00 0.38 0.24 0.00 -0.01 0.02 0.00 12 6 0.04 0.04 0.00 0.00 -0.01 0.00 0.36 0.64 0.00 13 8 -0.02 -0.04 0.00 -0.02 -0.02 0.00 -0.22 -0.45 0.00 14 1 0.03 0.04 0.00 0.13 0.09 0.00 -0.44 0.04 0.01 15 1 -0.32 0.18 0.01 0.08 -0.28 0.00 0.05 0.02 0.00 16 1 -0.06 -0.22 -0.01 0.07 0.04 -0.04 0.01 0.01 -0.01 17 1 -0.05 -0.14 0.01 0.01 0.04 0.05 0.00 0.01 0.01 40 41 42 A A A Frequencies -- 2956.7197 3073.4309 3158.3090 Red. masses -- 1.0846 1.0635 1.1080 Frc consts -- 5.5863 5.9186 6.5116 IR Inten -- 96.3033 94.6310 24.3527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.02 0.05 -0.04 0.01 0.08 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.57 -0.82 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.33 0.12 -0.86 -0.13 0.05 -0.31 17 1 0.00 0.00 0.00 -0.23 0.08 0.27 0.62 -0.22 -0.66 43 44 45 A A A Frequencies -- 3180.4925 3218.7851 3222.4498 Red. masses -- 1.0902 1.0933 1.0947 Frc consts -- 6.4973 6.6736 6.6978 IR Inten -- 1.7864 3.9044 1.5626 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.08 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.08 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.15 0.00 -0.05 -0.13 0.00 0.35 0.91 0.00 11 1 -0.64 0.75 0.01 0.02 -0.03 0.00 -0.10 0.11 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.36 -0.92 -0.01 -0.05 -0.13 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 150.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 622.685962381.782182990.55729 X 0.99981 -0.01926 0.00174 Y 0.01926 0.99981 -0.00104 Z -0.00172 0.00107 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13910 0.03637 0.02896 Rotational constants (GHZ): 2.89832 0.75773 0.60348 Zero-point vibrational energy 333674.0 (Joules/Mol) 79.75001 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.55 156.18 268.19 302.30 336.59 (Kelvin) 534.24 547.47 629.41 671.57 869.27 876.03 920.14 1073.69 1093.79 1159.03 1209.28 1218.20 1330.69 1383.50 1396.36 1480.24 1510.00 1583.82 1624.33 1661.82 1673.09 1746.53 1782.38 1845.35 1876.73 2011.54 2076.99 2087.59 2162.47 2220.93 2251.93 2417.66 2449.72 2638.22 4254.05 4421.98 4544.10 4576.01 4631.11 4636.38 Zero-point correction= 0.127090 (Hartree/Particle) Thermal correction to Energy= 0.135456 Thermal correction to Enthalpy= 0.136400 Thermal correction to Gibbs Free Energy= 0.093180 Sum of electronic and zero-point Energies= -533.968427 Sum of electronic and thermal Energies= -533.960061 Sum of electronic and thermal Enthalpies= -533.959117 Sum of electronic and thermal Free Energies= -534.002336 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.000 31.579 90.962 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 29.874 Vibrational 83.222 25.618 20.162 Vibration 1 0.601 1.959 3.768 Vibration 2 0.606 1.942 3.295 Vibration 3 0.632 1.858 2.263 Vibration 4 0.642 1.825 2.043 Vibration 5 0.654 1.789 1.848 Vibration 6 0.743 1.531 1.074 Vibration 7 0.750 1.512 1.037 Vibration 8 0.798 1.389 0.835 Vibration 9 0.824 1.324 0.747 Vibration 10 0.963 1.023 0.443 Vibration 11 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.138052D-42 -42.859956 -98.688695 Total V=0 0.395490D+16 15.597135 35.913731 Vib (Bot) 0.253517D-56 -56.595994 -130.317091 Vib (Bot) 1 0.241592D+01 0.383082 0.882079 Vib (Bot) 2 0.188735D+01 0.275852 0.635172 Vib (Bot) 3 0.107511D+01 0.031454 0.072425 Vib (Bot) 4 0.945269D+00 -0.024445 -0.056286 Vib (Bot) 5 0.840439D+00 -0.075494 -0.173831 Vib (Bot) 6 0.489867D+00 -0.309922 -0.713622 Vib (Bot) 7 0.474996D+00 -0.323310 -0.744449 Vib (Bot) 8 0.395963D+00 -0.402345 -0.926434 Vib (Bot) 9 0.362352D+00 -0.440869 -1.015139 Vib (Bot) 10 0.246084D+00 -0.608916 -1.402081 Vib (Bot) 11 0.243000D+00 -0.614394 -1.414695 Vib (V=0) 0.726269D+02 1.861097 4.285335 Vib (V=0) 1 0.296712D+01 0.472334 1.087590 Vib (V=0) 2 0.245245D+01 0.389601 0.897090 Vib (V=0) 3 0.168569D+01 0.226778 0.522177 Vib (V=0) 4 0.156936D+01 0.195723 0.450669 Vib (V=0) 5 0.147793D+01 0.169653 0.390639 Vib (V=0) 6 0.119998D+01 0.079173 0.182303 Vib (V=0) 7 0.118965D+01 0.075420 0.173662 Vib (V=0) 8 0.113780D+01 0.056065 0.129095 Vib (V=0) 9 0.111749D+01 0.048245 0.111089 Vib (V=0) 10 0.105728D+01 0.024189 0.055697 Vib (V=0) 11 0.105592D+01 0.023632 0.054414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722320D+08 7.858730 18.095394 Rotational 0.753890D+06 5.877308 13.533002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064795 0.000033414 0.000001305 2 8 -0.000009762 -0.000009027 0.000013399 3 6 -0.000044548 0.000009561 -0.000039438 4 6 0.000064762 -0.000002146 0.000030087 5 6 -0.000049583 -0.000005297 -0.000008778 6 6 0.000004794 0.000010202 -0.000055279 7 6 0.000052744 -0.000000155 0.000033915 8 6 -0.000032381 -0.000000508 0.000006768 9 8 -0.000029357 -0.000009179 -0.000006811 10 1 -0.000006767 0.000003805 -0.000010619 11 1 0.000005551 -0.000002311 0.000010295 12 6 -0.000028185 -0.000033021 0.000096484 13 8 0.000021714 0.000008638 -0.000051192 14 1 0.000017130 0.000001939 -0.000016118 15 1 -0.000015367 -0.000004440 -0.000001016 16 1 -0.000005333 -0.000003264 -0.000002599 17 1 -0.000010207 0.000001786 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096484 RMS 0.000028635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056347 RMS 0.000012674 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 --- 0.00127 0.00787 0.01625 0.01662 0.01807 Eigenvalues --- 0.01880 0.01980 0.02242 0.02534 0.02879 Eigenvalues --- 0.03077 0.07907 0.08233 0.10169 0.10366 Eigenvalues --- 0.10468 0.10688 0.11875 0.11946 0.13858 Eigenvalues --- 0.16911 0.18359 0.18975 0.19173 0.22491 Eigenvalues --- 0.22941 0.23961 0.29394 0.30832 0.31087 Eigenvalues --- 0.31447 0.32771 0.33938 0.35730 0.35993 Eigenvalues --- 0.36485 0.36637 0.38892 0.40079 0.42478 Eigenvalues --- 0.45914 0.48158 0.50323 0.54133 0.89829 Angle between quadratic step and forces= 59.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015056 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68360 0.00000 0.00000 0.00006 0.00006 2.68366 R2 2.69535 -0.00003 0.00000 -0.00015 -0.00015 2.69519 R3 2.06511 0.00001 0.00000 0.00004 0.00004 2.06515 R4 2.05536 0.00001 0.00000 0.00002 0.00002 2.05537 R5 2.57969 -0.00001 0.00000 -0.00003 -0.00003 2.57966 R6 2.57819 0.00004 0.00000 0.00012 0.00012 2.57831 R7 2.63363 0.00000 0.00000 -0.00005 -0.00005 2.63359 R8 2.65739 -0.00002 0.00000 -0.00011 -0.00011 2.65728 R9 2.04165 0.00001 0.00000 0.00003 0.00003 2.04167 R10 2.62007 0.00003 0.00000 0.00011 0.00011 2.62018 R11 2.78743 0.00003 0.00000 0.00014 0.00014 2.78756 R12 2.64096 -0.00002 0.00000 -0.00010 -0.00010 2.64086 R13 2.04620 0.00001 0.00000 0.00002 0.00002 2.04622 R14 2.59270 0.00004 0.00000 0.00010 0.00010 2.59280 R15 2.03987 0.00001 0.00000 0.00002 0.00002 2.03989 R16 2.56582 0.00000 0.00000 0.00005 0.00005 2.56586 R17 2.27393 -0.00006 0.00000 -0.00009 -0.00009 2.27384 R18 2.09123 0.00002 0.00000 0.00007 0.00007 2.09130 A1 1.87374 0.00002 0.00000 0.00007 0.00007 1.87381 A2 1.91466 -0.00001 0.00000 -0.00009 -0.00009 1.91457 A3 1.91346 -0.00001 0.00000 -0.00003 -0.00003 1.91343 A4 1.90566 0.00000 0.00000 0.00003 0.00003 1.90569 A5 1.90810 0.00000 0.00000 0.00010 0.00010 1.90820 A6 1.94675 0.00000 0.00000 -0.00008 -0.00008 1.94667 A7 1.85300 -0.00002 0.00000 -0.00011 -0.00011 1.85289 A8 2.24879 0.00001 0.00000 0.00004 0.00004 2.24883 A9 1.90479 0.00001 0.00000 0.00004 0.00004 1.90483 A10 2.12931 -0.00001 0.00000 -0.00008 -0.00008 2.12923 A11 2.03109 0.00001 0.00000 0.00004 0.00004 2.03113 A12 2.15097 -0.00002 0.00000 -0.00016 -0.00016 2.15081 A13 2.10112 0.00001 0.00000 0.00012 0.00012 2.10124 A14 2.12103 0.00000 0.00000 0.00002 0.00002 2.12105 A15 2.08266 0.00000 0.00000 0.00002 0.00002 2.08269 A16 2.07949 -0.00001 0.00000 -0.00005 -0.00005 2.07945 A17 2.12004 0.00000 0.00000 -0.00003 -0.00003 2.12002 A18 2.07719 -0.00001 0.00000 -0.00009 -0.00009 2.07709 A19 2.08596 0.00001 0.00000 0.00012 0.00012 2.08607 A20 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A21 2.13640 0.00001 0.00000 0.00014 0.00014 2.13654 A22 2.11779 -0.00001 0.00000 -0.00014 -0.00014 2.11765 A23 2.13590 0.00000 0.00000 0.00005 0.00005 2.13595 A24 1.91032 0.00000 0.00000 -0.00001 -0.00001 1.91030 A25 2.23676 0.00000 0.00000 -0.00003 -0.00003 2.23673 A26 1.85289 -0.00001 0.00000 -0.00005 -0.00005 1.85283 A27 2.17289 0.00000 0.00000 0.00003 0.00003 2.17292 A28 2.00186 -0.00002 0.00000 -0.00016 -0.00016 2.00170 A29 2.10843 0.00001 0.00000 0.00013 0.00013 2.10857 D1 -0.22464 0.00000 0.00000 -0.00023 -0.00023 -0.22487 D2 1.84414 0.00001 0.00000 -0.00020 -0.00020 1.84394 D3 -2.29567 -0.00001 0.00000 -0.00037 -0.00037 -2.29604 D4 0.22216 0.00000 0.00000 0.00025 0.00025 0.22240 D5 -1.85242 0.00000 0.00000 0.00029 0.00029 -1.85213 D6 2.29665 0.00001 0.00000 0.00031 0.00031 2.29695 D7 -3.02401 0.00000 0.00000 0.00021 0.00021 -3.02380 D8 0.14329 0.00000 0.00000 0.00012 0.00012 0.14341 D9 -3.11531 0.00000 0.00000 -0.00008 -0.00008 -3.11539 D10 0.02284 0.00000 0.00000 -0.00006 -0.00006 0.02277 D11 -0.00236 0.00000 0.00000 0.00002 0.00002 -0.00234 D12 3.13579 0.00000 0.00000 0.00004 0.00004 3.13583 D13 3.11696 0.00000 0.00000 0.00007 0.00007 3.11703 D14 -0.00450 0.00000 0.00000 0.00002 0.00002 -0.00448 D15 -0.00102 0.00000 0.00000 -0.00002 -0.00002 -0.00104 D16 -3.12249 0.00000 0.00000 -0.00006 -0.00006 -3.12255 D17 0.00328 0.00000 0.00000 -0.00001 -0.00001 0.00327 D18 -3.13855 0.00000 0.00000 0.00003 0.00003 -3.13852 D19 -3.13497 0.00000 0.00000 -0.00003 -0.00003 -3.13500 D20 0.00639 0.00000 0.00000 0.00001 0.00001 0.00640 D21 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D22 -3.14046 0.00000 0.00000 0.00001 0.00001 -3.14046 D23 3.14092 0.00000 0.00000 -0.00004 -0.00004 3.14088 D24 0.00136 0.00000 0.00000 -0.00003 -0.00003 0.00133 D25 0.00304 0.00000 0.00000 -0.00001 -0.00001 0.00303 D26 -3.13783 0.00000 0.00000 0.00002 0.00002 -3.13782 D27 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13876 D28 0.00353 0.00000 0.00000 0.00005 0.00005 0.00358 D29 -0.00243 0.00000 0.00000 0.00001 0.00001 -0.00243 D30 3.13789 0.00000 0.00000 0.00003 0.00003 3.13792 D31 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D32 -0.00575 0.00000 0.00000 0.00002 0.00002 -0.00572 D33 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D34 3.12086 0.00000 0.00000 0.00006 0.00006 3.12092 D35 -3.13693 0.00000 0.00000 -0.00002 -0.00002 -3.13696 D36 -0.01948 0.00000 0.00000 0.00003 0.00003 -0.01944 D37 -0.13567 0.00000 0.00000 -0.00016 -0.00016 -0.13583 D38 3.02754 0.00000 0.00000 -0.00022 -0.00022 3.02733 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.951143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4201 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4263 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3643 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3937 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4062 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3865 -DE/DX = 0.0 ! ! R11 R(5,12) 1.475 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3975 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(7,8) 1.372 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3578 -DE/DX = 0.0 ! ! R17 R(12,13) 1.2033 -DE/DX = -0.0001 ! ! R18 R(12,14) 1.1066 -DE/DX = 0.0 ! ! A1 A(2,1,9) 107.3573 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.7017 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.633 -DE/DX = 0.0 ! ! A4 A(9,1,16) 109.1861 -DE/DX = 0.0 ! ! A5 A(9,1,17) 109.3259 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.5406 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.1691 -DE/DX = 0.0 ! ! A8 A(2,3,4) 128.8464 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1365 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0007 -DE/DX = 0.0 ! ! A11 A(3,4,5) 116.3727 -DE/DX = 0.0 ! ! A12 A(3,4,15) 123.2417 -DE/DX = 0.0 ! ! A13 A(5,4,15) 120.3852 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.526 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3278 -DE/DX = 0.0 ! ! A16 A(6,5,12) 119.1462 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.4695 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.014 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.5165 -DE/DX = 0.0 ! ! A20 A(6,7,8) 116.2526 -DE/DX = 0.0 ! ! A21 A(6,7,10) 122.4067 -DE/DX = 0.0 ! ! A22 A(8,7,10) 121.3406 -DE/DX = 0.0 ! ! A23 A(3,8,7) 122.3781 -DE/DX = 0.0 ! ! A24 A(3,8,9) 109.4531 -DE/DX = 0.0 ! ! A25 A(7,8,9) 128.1571 -DE/DX = 0.0 ! ! A26 A(1,9,8) 106.1625 -DE/DX = 0.0 ! ! A27 A(5,12,13) 124.4977 -DE/DX = 0.0 ! ! A28 A(5,12,14) 114.698 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.8043 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -12.8708 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 105.6613 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -131.5323 -DE/DX = 0.0 ! ! D4 D(2,1,9,8) 12.7286 -DE/DX = 0.0 ! ! D5 D(16,1,9,8) -106.1359 -DE/DX = 0.0 ! ! D6 D(17,1,9,8) 131.5881 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -173.263 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 8.2099 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -178.4941 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) 1.3085 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -0.135 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) 179.6676 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 178.5888 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -0.258 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.0585 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) -178.9053 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1878 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -179.8255 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) -179.6208 -DE/DX = 0.0 ! ! D20 D(15,4,5,12) 0.3659 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -0.0517 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) -179.9353 -DE/DX = 0.0 ! ! D23 D(12,5,6,7) 179.9616 -DE/DX = 0.0 ! ! D24 D(12,5,6,11) 0.078 -DE/DX = 0.0 ! ! D25 D(4,5,12,13) 0.174 -DE/DX = 0.0 ! ! D26 D(4,5,12,14) -179.7847 -DE/DX = 0.0 ! ! D27 D(6,5,12,13) -179.839 -DE/DX = 0.0 ! ! D28 D(6,5,12,14) 0.2024 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1393 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.7877 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 179.7437 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -0.3292 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.1948 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 178.8119 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -179.733 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) -1.1159 -DE/DX = 0.0 ! ! D37 D(3,8,9,1) -7.7731 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 243 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 08:01:09 2016.