Gaussian 09 GINC-KIMIK2019 CBGUSER 000059346 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.5868999999999 0 1 AuxInfo=1/0/N:16,11,15,13,14,9,10,5,6,12,7,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32ClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s2;s1s8;s9;s10;s13s14;s11;s5;s5;s6;s6;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5777.inp" -scrdir="/scratch/" chk=000059346.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000059346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 12 6 11 8 5 7 8 6 17 18 19 20 9 10 12 13 21 14 22 16 23 24 25 26 15 27 15 28 29 30 31 32 1.7763 1.4216 1.4211 1.2333 1.4963 1.3953 1.4436 1.5203 1.0927 1.0949 1.0964 1.0944 1.3948 1.3948 1.519 1.3949 1.0865 1.3949 1.0852 1.4901 1.0959 1.096 1.089 1.0931 1.3949 1.0861 1.3949 1.0861 1.086 1.0938 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 5 5 7 4 4 4 6 6 17 2 2 2 5 5 19 4 4 9 3 3 4 7 7 13 7 7 14 2 2 2 16 16 23 1 1 1 8 8 25 9 9 15 10 10 15 13 13 14 11 11 11 30 30 31 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 7 8 8 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 4 12 12 13 21 21 14 22 22 16 23 24 23 24 24 8 25 26 25 26 26 15 27 27 15 28 28 14 29 29 30 31 32 31 32 32 111.5231 120.763 118.4743 120.7627 110.6767 110.4197 108.6857 110.0841 111.2729 105.5797 108.7442 109.225 109.7158 108.8916 112.2944 107.9245 120.0099 119.9889 120.0012 122.6643 120.2115 117.1069 120.0076 122.0912 117.8716 119.9992 122.5416 117.4488 109.508 109.5412 109.542 109.7771 109.8555 108.6006 110.8734 106.1316 108.3243 111.9816 109.3728 110.0589 119.9906 120.0335 119.9743 119.9972 120.0348 119.9676 120.0042 119.9983 119.9976 111.2483 110.8829 110.8684 108.5481 108.5455 106.5916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 6 6 6 7 7 7 8 8 8 5 5 8 8 5 5 7 7 4 4 4 17 17 17 18 18 18 4 4 10 10 4 4 9 9 3 3 3 4 4 4 7 7 21 21 7 7 22 22 2 2 2 23 23 23 24 24 24 9 9 27 27 10 10 28 28 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 11 11 11 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 5 19 20 16 23 24 6 17 18 6 17 18 9 10 9 10 3 12 3 12 2 19 20 2 19 20 2 19 20 13 21 13 21 14 22 14 22 1 25 26 1 25 26 15 27 15 27 15 28 15 28 30 31 32 30 31 32 30 31 32 14 29 14 29 13 29 13 29 179.9988 -61.2869 56.8258 179.9987 -59.5603 59.4608 -60.0018 177.847 62.4782 120.0003 -2.1509 -117.5196 149.9962 -30.0468 -30.006 149.9509 149.9997 -28.4872 -29.9981 151.515 -60.7373 -179.661 60.8749 61.6102 -57.3135 -176.7776 178.3047 59.381 -60.0831 179.9541 -2.0661 -0.0029 177.9769 -179.949 -1.1507 0.008 178.8063 33.1307 151.4637 -86.2597 -148.3433 -30.0103 92.2663 -0.0047 179.5464 -178.0686 1.4825 -0.0056 179.7639 -178.864 0.9055 179.9724 -59.1202 59.0782 59.6753 -179.4173 -61.2189 -59.6807 61.2267 179.4251 0.0071 179.9448 -179.5442 0.3934 -0.002 -179.9397 -179.7717 0.2907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 165 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 8024 LenP2D= 26114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00354 0.00447 0.00707 0.00924 0.01055 0.01281 0.01410 0.02068 0.02144 0.02155 0.02157 0.02157 0.02160 0.02165 0.02201 0.02218 0.02553 0.03522 0.05161 0.05411 0.05462 0.05615 0.05916 0.05980 0.05995 0.06119 0.06901 0.07298 0.09477 0.11231 0.11301 0.13268 0.13572 0.13621 0.15300 0.15557 0.15975 0.15996 0.16000 0.16008 0.16011 0.16064 0.16072 0.16202 0.21169 0.21987 0.22002 0.22177 0.22783 0.22943 0.23841 0.24419 0.24983 0.25398 0.26250 0.26850 0.30525 0.31646 0.32153 0.33415 0.33704 0.34093 0.34132 0.34190 0.34206 0.34259 0.34351 0.34360 0.34443 0.34492 0.34871 0.35047 0.35249 0.35266 0.35307 0.35412 0.35612 0.38331 0.41621 0.42202 0.42261 0.42771 0.46072 0.46436 0.46480 0.47209 0.49373 0.59978 0.88528 RFO step: Lambda=-6.39468119D-08. 1 2 3 0.00247465 0.00000215 0.00000000 0.00000131 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.51808 2.76561 2.78499 2.37876 2.80598 2.74443 2.66525 2.90488 2.08290 2.08608 2.10401 2.10073 2.67728 2.67749 2.91313 2.66698 2.06502 2.66887 2.07133 2.88707 2.10152 2.10218 2.07859 2.08331 2.67298 2.07030 2.67135 2.07044 2.06999 2.08821 2.08556 2.08537 1.97538 2.03559 2.15373 2.08754 1.97706 1.92639 1.89834 1.90575 1.88847 1.86403 1.88241 1.92499 1.93056 1.91048 1.92246 1.89304 2.10607 2.08878 2.08823 2.13524 2.14701 2.00066 2.09239 2.08662 2.10393 2.09766 2.09472 2.09042 1.87914 1.90725 1.91051 1.93947 1.94021 1.88707 1.94672 1.86341 1.84562 1.93157 1.94081 1.93263 2.10421 2.08426 2.09471 2.09840 2.08732 2.09734 2.08536 2.09935 2.09844 1.92469 1.93227 1.92940 1.89247 1.89336 1.89057 3.02023 -1.17741 0.91681 -3.12312 -1.01472 1.04887 -1.39041 2.74975 0.71013 1.62981 -0.51321 -2.55284 2.16296 -0.96267 -0.86211 2.29544 -3.06645 0.09929 -0.04967 3.11607 -1.21407 2.97438 0.89443 0.94033 -1.15440 3.04883 2.96298 0.86825 -1.21171 -3.11918 0.04588 0.00646 -3.11167 3.11015 -0.06153 -0.01565 3.09585 0.10012 2.17199 -1.95546 -3.06580 -0.99393 1.16180 0.00680 -3.13448 3.12469 -0.01659 0.01164 3.13692 -3.09993 0.02535 3.13106 -1.05773 1.03738 1.04301 3.13741 -1.05067 -1.05966 1.03474 3.12985 -0.01084 3.13985 3.13044 -0.00206 0.00160 3.13410 -3.12359 0.00891 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00005 0.00000 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00003 0.00000 -0.00002 0.00006 -0.00001 0.00006 -0.00008 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00004 0.00008 -0.00005 0.00002 -0.00004 0.00004 -0.00008 0.00010 -0.00004 -0.00001 0.00009 0.00001 0.00007 -0.00010 -0.00006 -0.00007 0.00006 0.00002 -0.00009 -0.00004 0.00013 0.00000 0.00006 -0.00006 -0.00002 0.00015 -0.00013 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00002 -0.00006 -0.00008 -0.00009 0.00024 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00008 0.00120 0.00133 0.00132 0.00040 0.00041 0.00041 -0.00022 -0.00009 -0.00005 0.00045 0.00058 0.00062 0.00113 0.00106 0.00047 0.00040 -0.00103 -0.00106 -0.00034 -0.00037 -0.00057 -0.00071 -0.00062 -0.00067 -0.00081 -0.00072 -0.00071 -0.00084 -0.00075 -0.00012 -0.00011 -0.00005 -0.00004 0.00015 0.00015 0.00008 0.00009 0.00099 0.00101 0.00115 0.00102 0.00104 0.00118 0.00000 0.00002 -0.00001 0.00001 -0.00005 -0.00002 -0.00006 -0.00003 0.00025 0.00027 0.00020 0.00021 0.00023 0.00016 0.00020 0.00022 0.00015 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00007 0.00002 0.00005 -0.00007 0.00001 0.00003 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00016 -0.00001 -0.00008 -0.00009 0.00002 -0.00015 0.00001 0.00006 0.00016 -0.00014 -0.00012 -0.00003 0.00017 0.00017 -0.00006 -0.00005 0.00005 0.00000 0.00000 0.00015 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0.00001 0.00006 0.00001 -0.00005 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00010 0.00020 0.00008 -0.00014 -0.00007 -0.00002 -0.00010 -0.00007 0.00016 0.00012 -0.00015 -0.00003 -0.00002 0.00024 0.00008 -0.00012 -0.00012 0.00011 0.00002 -0.00008 0.00011 -0.00002 0.00000 0.00003 -0.00004 -0.00002 0.00014 -0.00012 0.00000 0.00003 -0.00007 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00007 0.00008 0.00019 -0.00022 0.00000 -0.00002 0.00003 0.00001 -0.00007 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00008 -0.00003 -0.00001 -0.00006 0.00231 0.00250 0.00232 0.00076 0.00078 0.00075 -0.00073 -0.00057 -0.00064 0.00058 0.00073 0.00066 0.00138 0.00094 0.00011 -0.00033 -0.00088 -0.00108 0.00049 0.00028 -0.00135 -0.00136 -0.00141 -0.00147 -0.00149 -0.00154 -0.00128 -0.00130 -0.00135 -0.00044 -0.00043 0.00000 0.00001 0.00032 0.00037 -0.00011 -0.00007 0.00000 0.00006 -0.00004 0.00020 0.00026 0.00016 0.00006 0.00003 0.00004 0.00001 0.00018 0.00007 0.00013 0.00002 0.00064 0.00061 0.00060 0.00060 0.00057 0.00056 0.00058 0.00055 0.00054 0.00001 0.00001 0.00004 0.00003 -0.00013 -0.00012 -0.00002 -0.00001 3.51822 2.76558 2.78499 2.37875 2.80606 2.74436 2.66523 2.90482 2.08294 2.08602 2.10403 2.10079 2.67726 2.67744 2.91305 2.66698 2.06503 2.66893 2.07134 2.88701 2.10153 2.10219 2.07862 2.08333 2.67301 2.07030 2.67135 2.07045 2.06999 2.08821 2.08559 2.08538 1.97528 2.03579 2.15381 2.08740 1.97699 1.92637 1.89824 1.90568 1.88863 1.86415 1.88226 1.92496 1.93055 1.91072 1.92253 1.89293 2.10594 2.08889 2.08825 2.13516 2.14713 2.00064 2.09239 2.08666 2.10390 2.09763 2.09487 2.09030 1.87915 1.90728 1.91044 1.93947 1.94026 1.88707 1.94672 1.86342 1.84555 1.93165 1.94099 1.93241 2.10421 2.08424 2.09473 2.09842 2.08725 2.09740 2.08534 2.09934 2.09847 1.92470 1.93228 1.92948 1.89243 1.89336 1.89052 3.02254 -1.17491 0.91913 -3.12236 -1.01394 1.04962 -1.39114 2.74918 0.70949 1.63039 -0.51248 -2.55218 2.16434 -0.96174 -0.86200 2.29512 -3.06733 0.09820 -0.04918 3.11635 -1.21542 2.97302 0.89301 0.93886 -1.15588 3.04729 2.96169 0.86695 -1.21306 -3.11963 0.04545 0.00645 -3.11166 3.11047 -0.06117 -0.01577 3.09578 0.10012 2.17205 -1.95550 -3.06560 -0.99367 1.16196 0.00685 -3.13445 3.12473 -0.01658 0.01182 3.13699 -3.09980 0.02537 3.13170 -1.05711 1.03798 1.04361 3.13798 -1.05011 -1.05908 1.03529 3.13039 -0.01082 3.13986 3.13048 -0.00202 0.00147 3.13397 -3.12361 0.00890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.009088 0.002474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.673956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 12 6 11 8 5 7 8 6 17 18 19 20 9 10 12 13 21 14 22 16 23 24 25 26 15 27 15 28 29 30 31 32 1.8617 1.4635 1.4738 1.2588 1.4849 1.4523 1.4104 1.5372 1.1022 1.1039 1.1134 1.1117 1.4168 1.4169 1.5416 1.4113 1.0928 1.4123 1.0961 1.5278 1.1121 1.1124 1.0999 1.1024 1.4145 1.0956 1.4136 1.0956 1.0954 1.105 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 5 5 7 4 4 4 6 6 17 2 2 2 5 5 19 4 4 9 3 3 4 7 7 13 7 7 14 2 2 2 16 16 23 1 1 1 8 8 25 9 9 15 10 10 15 13 13 14 11 11 11 30 30 31 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 7 8 8 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 4 12 12 13 21 21 14 22 22 16 23 24 23 24 24 8 25 26 25 26 26 15 27 27 15 28 28 14 29 29 30 31 32 31 32 32 113.1809 116.6309 123.3996 119.607 113.2774 110.3741 108.767 109.1914 108.2016 106.8011 107.8541 110.2936 110.6131 109.4624 110.1487 108.4634 120.6687 119.6784 119.6466 122.3404 123.0149 114.6295 119.8851 119.5547 120.5464 120.1868 120.0187 119.7721 107.667 109.2774 109.4641 111.1237 111.166 108.1213 111.539 106.7656 105.7463 110.6706 111.2 110.7315 120.5626 119.4194 120.018 120.2297 119.5948 120.1689 119.4821 120.2841 120.2318 110.2768 110.7108 110.5465 108.4303 108.4818 108.322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 11 6 6 6 7 7 7 8 8 8 5 5 8 8 5 5 7 7 4 4 4 17 17 17 18 18 18 4 4 10 10 4 4 9 9 3 3 3 4 4 4 7 7 21 21 7 7 22 22 2 2 2 23 23 23 24 24 24 9 9 27 27 10 10 28 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 6 6 6 11 11 11 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 5 19 20 16 23 24 6 17 18 6 17 18 9 10 9 10 3 12 3 12 2 19 20 2 19 20 2 19 20 13 21 13 21 14 22 14 22 1 25 26 1 25 26 15 27 15 27 15 28 15 28 30 31 32 30 31 32 30 31 32 14 29 14 29 13 29 13 173.0462 -67.4605 52.5291 -178.9418 -58.1389 60.0958 -79.6646 157.5493 40.6874 93.3812 -29.4049 -146.2669 123.9285 -55.1571 -49.3952 131.5192 -175.6948 5.6886 -2.8458 178.5376 -69.5612 170.4197 51.2468 53.8771 -66.142 174.6851 169.7661 49.747 -69.4259 -178.7159 2.6285 0.37 -178.2856 178.1984 -3.5257 -0.8967 177.3793 5.7367 124.4458 -112.0397 -175.6573 -56.9482 66.5663 0.3894 -179.5924 179.0314 -0.9503 0.6671 179.7324 -177.6132 1.4522 179.3963 -60.6033 59.4374 59.7598 179.7602 -60.1991 -60.714 59.2864 179.3271 -0.6208 179.9003 179.3609 -0.118 0.0915 179.5706 -178.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,11,15,13,14,9,10,5,6,12,7,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32ClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s2;s1s8;s9;s10;s13s14;s11;s5;s5;s6;s6;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619786 0.000000 2.935024 4.685601 0.000000 3.991343 2.864798 2.350884 0.000000 4.644891 2.391925 3.624941 1.496310 0.000000 5.330451 1.421571 4.721523 2.481305 1.520337 0.000000 4.981647 3.514238 2.885810 1.395271 2.514249 3.049641 0.000000 2.717560 3.539103 1.233264 1.443596 2.526380 3.583919 2.468039 0.000000 4.965333 4.161267 2.919070 2.416396 3.737804 4.088813 1.394804 2.901500 0.000000 6.300805 4.167369 4.095132 2.416137 2.930943 3.296183 1.394800 3.688634 2.415883 0.000000 5.725435 1.421056 5.988506 4.174937 3.679520 2.350009 4.556501 4.895196 5.038823 5.030769 0.000000 1.776252 3.398165 2.390311 2.527776 2.923951 3.785040 3.772877 1.518999 4.210617 4.941630 4.714930 0.000000 6.275051 5.225067 4.142068 3.690985 4.887931 5.069824 2.416056 4.273401 1.394909 2.789845 5.879338 5.604496 0.000000 7.377176 5.229949 5.040417 3.690761 4.302377 4.455237 2.415962 4.842435 2.789672 1.394924 5.872480 6.172599 2.416078 0.000000 7.366125 5.684988 5.059486 4.184979 5.114752 5.221869 2.789709 5.077053 2.415903 2.416043 6.254169 6.449455 1.394867 1.394922 0.000000 5.538767 2.377846 6.388534 5.010323 4.765698 3.659415 5.434024 5.388117 5.618366 6.145017 1.490129 4.971587 6.468202 6.930657 7.076137 0.000000 4.192158 2.661826 3.726565 2.138643 1.092687 2.155536 3.413826 2.577818 4.521026 3.972924 3.987591 2.431440 5.775574 5.357341 6.122666 4.899294 0.000000 5.528946 3.352138 4.130377 2.118386 1.094918 2.172135 2.814516 3.214088 4.183474 2.758712 4.508061 3.782664 5.174228 4.108591 5.144042 5.722520 1.742259 0.000000 6.031725 2.061432 5.630182 3.423166 2.143139 1.096436 4.059481 4.456158 5.165691 4.107882 2.610094 4.444607 6.106334 5.241854 6.138645 3.976020 2.458560 2.490713 0.000000 6.047615 2.065956 5.070899 2.770513 2.184366 1.094370 2.803410 4.072871 3.781303 2.728325 2.581545 4.574180 4.508212 3.670014 4.461938 3.961299 3.081056 2.545096 1.771551 0.000000 4.187692 4.205764 2.531651 2.685593 4.081936 4.454447 2.176264 2.649724 1.086483 3.413882 5.100836 3.781528 2.131485 3.875278 3.385506 5.409469 4.664718 4.717524 5.546335 4.345825 0.000000 6.679097 4.255970 4.593689 2.692105 2.667332 3.097217 2.179829 4.039985 3.415640 1.085232 5.132770 5.136087 3.874185 2.125829 3.381535 6.397666 3.676628 2.133134 3.669134 2.615437 4.338895 0.000000 6.372381 2.064533 6.239605 4.334910 3.996320 2.600742 4.373843 5.240128 4.762021 4.665602 1.095928 5.349473 5.372358 5.287122 5.612542 2.127600 4.552682 4.699930 2.981004 2.347128 4.971375 4.853147 0.000000 6.406372 2.064601 6.747751 4.810223 3.995896 2.600000 5.292797 5.585817 5.949104 5.599489 1.096005 5.284071 6.790655 6.486581 7.032406 2.128646 4.184625 4.687790 2.376627 2.928010 6.082715 5.502587 1.780039 0.000000 2.327223 2.511241 3.245752 2.665114 2.700102 3.149777 3.889570 2.175252 4.388917 4.985724 3.749326 1.089027 5.755574 6.222686 6.546421 3.971407 2.204753 3.710570 3.736536 4.024460 4.016573 5.133758 4.493596 4.277507 0.000000 2.360264 4.035465 2.883869 3.044329 3.117552 4.186111 4.384066 2.145652 5.013656 5.393352 5.376660 1.093110 6.397132 6.698856 7.126801 5.740537 2.341960 3.767619 4.651417 5.067168 4.697296 5.401879 6.073045 5.775661 1.788147 0.000000 6.593109 5.944762 4.641552 4.567954 5.835326 5.971561 3.400459 4.929185 2.154503 3.875913 6.505470 6.192504 1.086086 3.400107 2.153835 6.896870 6.663614 6.200151 7.029030 5.432730 2.446631 4.960199 5.980908 7.483442 6.367506 7.053687 0.000000 8.380002 5.957715 6.014946 4.567769 4.949430 5.029725 3.400457 5.788713 3.875804 2.154571 6.501719 7.088451 3.400107 1.086137 2.153855 7.661248 6.011386 4.566641 5.658641 4.168513 4.961354 2.438960 5.852605 6.994824 7.107745 7.534591 4.296684 0.000000 8.362522 6.655604 6.044346 5.271011 6.171868 6.202238 3.875740 6.135989 3.400099 3.400208 7.103574 7.513751 2.154045 2.154087 1.086032 7.891099 7.193878 6.155277 7.081078 5.366990 4.276587 4.271480 6.365324 7.874141 7.606383 8.203192 2.480484 2.480439 0.000000 6.572323 3.337536 7.441450 6.013741 5.721943 4.483810 6.324365 6.458918 6.458735 6.925270 2.144350 6.063687 7.169124 7.592221 7.704538 1.093790 5.896350 6.619526 4.672815 4.646541 6.287890 7.169411 2.477256 2.478509 5.057113 6.820546 7.540583 8.252254 8.431839 0.000000 5.128430 2.642167 6.422034 5.226223 4.889571 3.971784 5.892291 5.391263 6.146238 6.701580 2.141012 4.675062 7.143334 7.626492 7.824371 1.095357 4.775725 5.886505 4.171530 4.524621 5.832969 6.883351 3.048022 2.483880 3.629178 5.342338 7.586410 8.387486 8.702785 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4.346465 4.793189 2.577843 3.004972 5.677350 6.729810 1.801041 0.000000 2.420151 2.238092 3.200617 2.757166 2.734255 3.041649 4.137701 2.187092 4.734332 5.221274 3.475516 1.099941 6.141871 6.525392 6.921055 3.601270 2.300475 3.795855 3.760880 3.825821 4.344027 5.249803 4.125282 4.178665 0.000000 2.407325 3.735537 3.143427 2.835993 2.954326 3.985497 4.212648 2.195661 5.125509 4.985603 5.131178 1.102441 6.463721 6.357816 6.998356 5.399701 2.225288 3.709382 4.592606 4.797796 4.998949 4.747316 5.730070 5.709863 1.812114 0.000000 7.474741 6.270549 4.668063 4.660712 5.706947 5.804055 3.437264 5.107768 2.170475 3.916339 6.700370 6.575189 1.095553 3.437303 2.179788 7.505513 6.680100 5.859088 6.712336 4.975958 2.504904 5.011774 5.939796 7.476827 6.783834 7.250427 0.000000 8.509955 6.999543 5.894770 4.652146 5.088325 5.806204 3.442059 5.743095 3.923452 2.173334 7.907981 7.033937 3.438491 1.095629 2.180694 9.147575 5.954858 4.415542 6.257492 5.299126 5.015980 2.497783 7.514653 8.286733 7.391815 7.078732 4.347009 0.000000 8.910538 7.446612 6.001854 5.383864 6.173435 6.527121 3.931875 6.220700 3.446309 3.443312 8.060139 7.706456 2.182506 2.181169 1.095390 9.154223 7.178937 5.862573 7.198026 5.722110 4.351619 4.345560 7.384208 8.614896 8.005814 8.083449 2.514949 2.515770 0.000000 6.230561 3.393736 6.721878 6.153621 5.811670 4.605904 6.909661 6.089995 6.790057 8.068072 2.173779 5.706612 7.853059 8.974813 8.883625 1.105033 5.925990 6.709748 4.887613 4.771061 6.100714 8.431891 2.531895 2.538845 4.704219 6.504143 8.039405 9.911858 9.760515 0.000000 5.015240 2.685008 6.055012 5.453218 4.981720 4.066764 6.516304 5.251567 6.708739 7.644143 2.178224 4.489303 7.959286 8.758025 8.902778 1.103632 4.789823 5.945823 4.314254 4.629419 6.093017 7.818023 3.108136 2.535561 3.424924 5.134239 8.338362 9.658824 9.888339 1.791710 0.000000 4.573480 2.672947 5.071510 4.904751 4.895671 4.046115 5.740134 4.562531 5.595824 7.028218 2.176069 4.212584 6.783162 8.001435 7.900225 1.103529 4.987423 5.923055 4.676885 4.276524 4.798394 7.432292 2.538018 3.107242 3.344144 5.140910 6.996949 9.000540 8.837226 1.792207 1.789269 0.000000 0.5584956 0.2954513 0.2314600 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 196 196 196 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7944 LenP2D= 25747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.81784586142 -1130.75258384287 0.065262018554 -1130.97773405064 -0.225150207777 -1131.02955978602 -0.051825735381 -1131.13396511585 -0.104405329823 -1131.13598760689 -0.002022491039 -1131.13668223145 -0.000694624566 -1131.13673635076 -0.000054119305 -1131.13674115159 -0.000004800831 -1131.13693999901 -0.000198847419 -1131.13694016726 -0.000000168257 -1131.13694021306 -0.000000045794 -1131.13694044505 -0.000000231988 -1131.13694047986 -0.000000034812 -1131.13694048223 -0.000000002374 -1131.13694048233 -0.000000000099 -1131.13694048233 -0.000000000002 -1131.13694048 17 1.127563337471e+03 -5.109528440265e+03 1.625237351064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11116097e-01 2.32008548e+00 1.13007740e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014213836 -0.022757432 -0.025399319 0.008276730 -0.027636286 -0.007059353 -0.022603350 -0.023171035 -0.015247927 0.044186928 -0.022707949 0.007289887 -0.011500785 -0.003007835 -0.015405303 -0.002120191 -0.000494266 0.015002255 -0.000330606 -0.004406322 0.008289654 -0.001476242 0.028602577 0.016681589 -0.001546160 -0.003141738 -0.020317127 -0.009632671 0.008682288 0.010613061 0.000197350 0.015612278 -0.002735736 -0.002704983 0.021546162 0.021490419 0.000838620 -0.002674336 -0.005366385 -0.004980505 0.005067275 0.002982841 -0.015339365 0.005424947 -0.004268362 0.010416661 -0.007712180 -0.013689082 0.004503098 -0.003364748 -0.001742406 -0.004072499 0.003556146 0.006391603 0.003183838 0.006967484 0.010723311 -0.010788044 0.003301047 -0.000317156 0.004647182 -0.003789164 0.001224024 0.004352768 -0.000612066 0.005902705 -0.009578727 0.007370753 -0.000903850 0.003593709 0.008650819 0.008505713 0.000822228 0.008033376 0.001798061 0.003887189 -0.003227185 0.005269119 -0.000843118 -0.001852909 -0.005901508 -0.003700990 0.003435182 0.004055889 -0.006025762 0.001914772 -0.002300323 0.001548708 0.006001444 -0.002543522 0.006036262 -0.001547136 0.001760167 -0.003461107 -0.002063961 -0.004782941 0.044186928 0.011014714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.15867526931 -1131.15870509552 -0.000029826212 -1131.15870505333 0.000000042196 -1131.15870523525 -0.000000181927 -1131.15870524866 -0.000000013405 -1131.15870525185 -0.000000003197 -1131.15870525201 -0.000000000160 -1131.15870525205 -0.000000000036 -1131.15870525205 -0.000000000004 -1131.15870525 9 1.126517095732e+03 -5.059840150383e+03 1.601177039667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.678037 -18.777204 -18.734591 -14.044422 -10.006484 -9.962221 -9.957594 -9.955453 -9.953620 -9.951153 -9.915816 -9.914513 -9.911703 -9.911359 -9.909814 -9.894133 -9.156663 -6.983061 -6.968371 -6.968267 -0.953606 -0.945829 -0.868320 -0.779167 -0.761364 -0.718941 -0.687325 -0.683707 -0.672900 -0.633002 -0.589348 -0.561802 -0.557523 -0.549853 -0.506422 -0.478154 -0.461903 -0.450707 -0.439459 -0.431235 -0.425600 -0.409299 -0.402219 -0.398077 -0.387393 -0.380181 -0.363537 -0.359602 -0.349459 -0.344300 -0.341292 -0.331721 -0.324719 -0.319829 -0.316762 -0.310763 -0.283636 -0.249554 -0.241459 -0.239638 -0.233456 -0.221998 -0.205961 -0.198547 -0.052510 -0.043717 -0.019589 -0.014925 0.041137 0.070651 0.072062 0.081829 0.087729 0.092353 0.100003 0.111370 0.113133 0.123584 0.130604 0.136090 0.140530 0.144162 0.156028 0.160080 0.164749 0.168051 0.174129 0.177691 0.185284 0.186803 0.197074 0.202120 0.209123 0.226735 0.236763 0.240944 0.251083 0.263918 0.270632 0.273142 0.278053 0.283866 0.291219 0.307150 0.313550 0.322069 0.323312 0.336808 0.341803 0.348227 0.354767 0.365686 0.371514 0.379876 0.383536 0.387787 0.395579 0.403071 0.416427 0.425363 0.431840 0.441803 0.445850 0.451905 0.468501 0.479745 0.493156 0.504185 0.514966 0.541451 0.591846 0.605737 0.615629 0.622619 0.636495 0.647868 0.654239 0.674902 0.697526 0.707772 0.719086 0.739865 0.774131 0.814387 0.829888 0.843134 0.855172 0.877745 0.883951 0.902049 0.908978 0.924163 0.938998 0.948324 0.958790 0.968261 0.976251 1.007305 1.021620 1.024090 1.040884 1.050288 1.076041 1.078316 1.093848 1.123021 1.128459 1.140515 1.175891 1.197066 1.215051 1.242365 1.250233 1.285282 1.340016 1.380168 1.479499 1.540790 1.680092 1.742377 5.912988 5.926696 5.935840 8.729095 22.296696 22.428656 22.471074 22.518287 22.530898 22.554702 22.582039 22.606070 22.626980 22.638870 22.668841 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97422 1.01160 1.08633 0.92320 1.79732 1.79318 1.79678 0.22807 0.22850 0.22816 0.85090 0.79700 0.84359 0.87233 0.78606 0.84542 1.13238 0.85941 0.94097 0.91868 1.12836 1.11648 1.16927 0.32557 0.37229 0.33331 1.13254 0.85915 0.97641 0.86087 1.25150 1.09255 1.02988 0.38806 0.33507 0.29737 1.15919 0.83104 0.81324 0.75774 0.96220 1.03736 1.07879 0.13556 0.22363 0.26613 1.17429 0.81414 0.72993 0.68265 0.93927 0.84633 0.85875 0.17761 0.09184 0.13364 1.17443 0.81419 0.74726 0.59126 0.80529 0.90612 0.87168 0.08774 0.10051 0.11344 1.17439 0.81406 0.76242 0.33404 0.81214 0.81250 0.94041 -0.14277 0.20112 -0.19320 1.17456 0.81416 0.79140 0.21773 0.88016 0.79436 0.79868 0.03309 0.10807 0.11245 1.17439 0.81404 0.75709 0.53231 0.93366 0.75671 0.92052 0.09465 0.21625 0.12600 1.17437 0.81408 0.75161 0.53718 0.90923 0.78143 0.92894 0.06436 0.24604 0.18663 1.17444 0.81424 0.74864 0.58682 0.91486 0.79064 0.86778 0.10565 0.09481 0.10040 1.17434 0.81403 0.71902 0.87456 0.86444 0.88059 0.88214 0.15968 0.18766 0.18405 1.17442 0.81414 0.75607 0.52902 0.90692 0.75815 0.93889 -0.02083 0.24172 0.12217 1.17441 0.81415 0.75548 0.52285 0.91633 0.76177 0.92652 0.06454 0.23867 0.04043 1.17442 0.81418 0.75532 0.53550 0.93202 0.76258 0.90866 0.13818 0.24102 -0.01728 1.17422 0.81436 0.72649 0.68410 0.88730 0.92211 0.90922 0.16195 0.20567 0.19277 0.51481 0.24333 0.51324 0.25634 0.51294 0.28749 0.51172 0.27793 0.51241 0.21933 0.51577 0.25071 0.51478 0.28914 0.51519 0.29328 0.49920 0.16649 0.50707 0.22681 0.51543 0.25536 0.51587 0.25678 0.51557 0.25354 0.50778 0.28367 0.50866 0.26352 0.50786 0.25535 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.030536 -0.296730 -0.223394 -0.264873 -0.448456 -0.211915 0.484868 0.275343 -0.325621 -0.393869 -0.198287 -0.740523 -0.220665 -0.215159 -0.244590 -0.678206 0.241860 0.230421 0.199568 0.210350 0.268265 0.233525 0.196077 0.191522 0.334305 0.266119 0.229204 0.227347 0.230890 0.208550 0.227819 0.236792 0.00000 -3.14490762e-01 2.51988873e+00 1.24785868e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7994 6.4049 3.1717 7.1918 -97.3334 -110.8572 -93.2162 7.3453 1.7857 -7.0986 3.1355 -10.3882 7.2527 7.3453 1.7857 -7.0986 -131.1929 79.0521 18.2147 -15.0129 43.3546 2.2259 -34.4568 16.3563 15.7895 -8.7446 -3800.8913 -1859.8466 -687.2249 93.5447 131.6007 144.1304 -41.5456 150.0000 -14.1421 -1013.7229 -727.5917 -423.0430 -38.1285 42.2629 17.4221 0 -1131.1587053 3.912E-9 1.45E-5 2.3311912,-7.7233991,5.3922079,5.4610331,1.3276109,-5.2776502 C01 [X(C12H16Cl1N1O2)] -0.3144908 2.5198887 1.2478587 @ -0.000002744 -0.000002342 0.000002513 0.000005143 -0.000031392 0.000003532 -0.000015327 0.000019842 -0.000004101 -0.000034973 0.000023827 -0.000043979 0.000010859 0.000009128 0.000046309 -0.000008091 -0.000015285 0.000019773 0.000028747 -0.000006320 0.000011448 0.000008080 -0.000007537 -0.000021380 0.000006586 -0.000012871 0.000009470 0.000007773 -0.000015558 -0.000009152 0.000015993 0.000005122 0.000007459 -0.000048050 -0.000029498 -0.000003944 0.000001981 -0.000003087 -0.000002318 -0.000007628 0.000006240 -0.000010888 -0.000004512 -0.000002334 -0.000001711 -0.000020114 -0.000002559 0.000013268 0.000019678 -0.000009897 -0.000012097 -0.000000800 -0.000013924 -0.000013862 -0.000005169 0.000023401 -0.000011191 -0.000007562 0.000007483 -0.000013304 0.000009855 0.000001443 -0.000006815 -0.000004596 -0.000002473 0.000004276 -0.000006054 0.000003543 0.000003641 -0.000001622 0.000009773 0.000008566 0.000003203 0.000026373 0.000015228 0.000030151 0.000016200 0.000007216 0.000005247 0.000000474 -0.000007607 0.000002999 -0.000003051 0.000003474 0.000000958 -0.000003643 -0.000007764 0.000002544 0.000007781 0.000010711 0.000004693 -0.000002807 0.000007820 0.000002754 0.000003948 -0.000004592 225.5868999999999 AuxInfo=1/0/N:16,11,15,13,14,9,10,5,6,12,7,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32ClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s2;s1s8;s9;s10;s13s14;s11;s5;s5;s6;s6;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000059346 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:16,11,15,13,14,9,10,5,6,12,7,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32ClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s2;s1s8;s9;s10;s13s14;s11;s5;s5;s6;s6;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6560.inp" -scrdir="/scratch/" chk=000059346-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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 000059346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000044 0.127977 0.030367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.922192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.9872871087 200 460 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,11,15,13,14,9,10,5,6,12,7,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32ClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s2;s1s8;s9;s10;s13s14;s11;s5;s5;s6;s6;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.526817 0.000000 2.991467 4.347913 0.000000 4.120918 3.015405 2.339487 0.000000 4.725190 2.425750 3.703219 1.484863 0.000000 5.332821 1.463495 4.507505 2.524246 1.537195 0.000000 5.289531 3.996234 2.808933 1.452292 2.499439 3.247664 0.000000 2.819499 3.335228 1.258785 1.410387 2.549442 3.435993 2.474319 0.000000 5.642112 4.429175 2.922491 2.493059 3.622288 3.946053 1.416756 3.048023 0.000000 6.412269 5.008944 3.974889 2.480794 3.059279 3.950572 1.416868 3.625784 2.449610 0.000000 5.559134 1.473754 5.458652 4.313148 3.773114 2.451894 5.051305 4.611256 5.188061 6.074134 0.000000 1.861689 3.138508 2.464858 2.485514 2.877734 3.634809 3.843227 1.541560 4.505913 4.878183 4.447343 0.000000 6.980894 5.679212 4.132579 3.781237 4.795076 5.052736 2.447755 4.406893 1.411305 2.820830 6.289587 5.895495 0.000000 7.619999 6.138961 4.937816 3.776475 4.386656 5.053448 2.452440 4.828296 2.827887 1.412305 7.032859 6.187625 2.442790 0.000000 7.872337 6.429800 5.008456 4.288493 5.111075 5.528115 2.836486 5.149606 2.454110 2.450149 7.131910 6.622301 1.414481 1.413619 0.000000 5.231443 2.423357 5.760102 5.166011 4.835807 3.763363 6.038418 5.057755 6.045969 7.210973 1.527769 4.613550 7.213752 8.209688 8.216056 0.000000 4.280706 2.613147 3.953264 2.135252 1.102221 2.166055 3.403053 2.707434 4.540838 3.931171 4.042438 2.449790 5.778444 5.314993 6.106928 4.889559 0.000000 5.681339 3.368612 4.419600 2.116157 1.103904 2.154455 2.631546 3.372151 3.911270 2.634995 4.588563 3.831844 4.855310 3.903737 4.859077 5.788948 1.771129 0.000000 6.144677 2.124089 5.551981 3.465715 2.177871 1.113394 4.147419 4.421626 4.935687 4.590327 2.783009 4.427204 5.935891 5.648715 6.249279 4.152090 2.541019 2.419707 0.000000 5.943651 2.126765 4.630917 2.729854 2.185406 1.111660 2.946237 3.766626 3.365843 3.636501 2.670590 4.323089 4.292374 4.503179 4.788158 4.076102 3.089617 2.559215 1.805380 0.000000 5.084844 4.120669 2.570799 2.713482 3.879178 4.009153 2.174539 2.844065 1.092762 3.437667 4.754254 4.190690 2.180260 3.920492 3.446079 5.386855 4.684039 4.429411 5.081808 3.499429 0.000000 6.507960 5.179298 4.413830 2.703294 2.910622 4.033739 2.182396 3.867948 3.443723 1.096100 6.362002 4.880122 3.916388 2.175636 3.440761 7.522337 3.588923 2.212771 4.489335 3.966809 4.343829 0.000000 6.071691 2.119156 5.476848 4.381640 4.054816 2.694947 4.809717 4.789911 4.698440 5.835624 1.112076 4.961346 5.641981 6.612369 6.532220 2.189832 4.578857 4.778227 3.160591 2.433418 4.257627 6.287872 0.000000 6.401921 2.121795 6.392588 4.978792 4.144979 2.713291 5.708032 5.441747 5.979569 6.557588 1.112424 5.186703 7.013024 7.505987 7.713814 2.190630 4.346465 4.793189 2.577843 3.004971 5.677350 6.729810 1.801041 0.000000 2.420152 2.238091 3.200617 2.757166 2.734255 3.041649 4.137701 2.187092 4.734331 5.221274 3.475516 1.099941 6.141870 6.525392 6.921055 3.601270 2.300475 3.795855 3.760880 3.825821 4.344027 5.249802 4.125282 4.178665 0.000000 2.407325 3.735537 3.143426 2.835992 2.954326 3.985497 4.212648 2.195661 5.125508 4.985603 5.131177 1.102441 6.463721 6.357815 6.998356 5.399702 2.225288 3.709381 4.592606 4.797796 4.998948 4.747315 5.730070 5.709863 1.812114 0.000000 7.474742 6.270549 4.668064 4.660713 5.706947 5.804056 3.437265 5.107768 2.170475 3.916340 6.700370 6.575189 1.095553 3.437303 2.179788 7.505513 6.680100 5.859088 6.712336 4.975958 2.504904 5.011774 5.939796 7.476827 6.783834 7.250426 0.000000 8.509955 6.999543 5.894771 4.652147 5.088325 5.806205 3.442059 5.743094 3.923452 2.173334 7.907981 7.033937 3.438491 1.095629 2.180694 9.147576 5.954859 4.415542 6.257492 5.299126 5.015980 2.497784 7.514653 8.286733 7.391815 7.078732 4.347009 0.000000 8.910538 7.446612 6.001854 5.383864 6.173435 6.527121 3.931874 6.220699 3.446309 3.443312 8.060139 7.706455 2.182505 2.181169 1.095390 9.154223 7.178937 5.862573 7.198025 5.722110 4.351619 4.345560 7.384208 8.614895 8.005813 8.083448 2.514949 2.515770 0.000000 6.230561 3.393736 6.721878 6.153620 5.811670 4.605904 6.909661 6.089995 6.790057 8.068071 2.173779 5.706611 7.853058 8.974813 8.883625 1.105033 5.925989 6.709748 4.887612 4.771061 6.100714 8.431890 2.531895 2.538844 4.704219 6.504142 8.039405 9.911858 9.760515 0.000000 5.015241 2.685008 6.055011 5.453218 4.981721 4.066764 6.516304 5.251567 6.708739 7.644143 2.178224 4.489303 7.959286 8.758025 8.902778 1.103631 4.789823 5.945824 4.314254 4.629419 6.093017 7.818023 3.108136 2.535561 3.424924 5.134239 8.338362 9.658825 9.888339 1.791709 0.000000 4.573481 2.672947 5.071510 4.904750 4.895671 4.046115 5.740134 4.562531 5.595824 7.028217 2.176068 4.212583 6.783162 8.001435 7.900225 1.103529 4.987422 5.923056 4.676884 4.276524 4.798393 7.432291 2.538018 3.107241 3.344143 5.140909 6.996948 9.000540 8.837226 1.792207 1.789268 0.000000 C12H16ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,11,15,13,14,9,10,5,6,12,7,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32ClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s2;s1s8;s9;s10;s13s14;s11;s5;s5;s6;s6;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5584955 0.2954513 0.2314600 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7944 LenP2D= 25747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.86182257755 -1130.72487148860 0.136951088954 -1131.02049614639 -0.295624657788 -1131.06888164273 -0.048385496340 -1131.15387815371 -0.084996510980 -1131.15804677290 -0.004168619187 -1131.15860302535 -0.000556252452 -1131.15866596941 -0.000062944061 -1131.15866902892 -0.000003059508 -1131.15865909470 0.000009934214 -1131.15865897321 0.000000121493 -1131.15865931313 -0.000000339921 -1131.15865948556 -0.000000172424 -1131.15865954129 -0.000000055736 -1131.15865954368 -0.000000002387 -1131.15865954377 -0.000000000090 -1131.15865954380 -0.000000000025 -1131.15865954 17 1.126517199606e+03 -5.059839923109e+03 1.601176776850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 2.75D+02 6.85D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 5.93D+01 1.76D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 2.84D-01 8.01D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 1.18D-04 1.22D-03. 62 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 2.20D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 1.69D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 4.76D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 454 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.775 15.819 119.700 -1.373 -6.790 138.431 302.860 38.428 192.232 -5.528 -27.987 278.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1960S 2017-05-27T14:38:19.000+02:00 -100.67805 -18.77719 -18.73459 -14.04442 -10.00648 -9.96222 -9.95760 -9.95545 -9.95362 -9.95115 -9.91582 -9.91452 -9.91171 -9.91136 -9.90982 -9.89413 -9.15667 -6.98307 -6.96838 -6.96828 -0.95361 -0.94583 -0.86832 -0.77917 -0.76137 -0.71894 -0.68732 -0.68371 -0.67290 -0.63300 -0.58935 -0.56181 -0.55752 -0.54986 -0.50642 -0.47815 -0.46190 -0.45071 -0.43946 -0.43124 -0.42560 -0.40930 -0.40222 -0.39808 -0.38739 -0.38018 -0.36354 -0.35960 -0.34946 -0.34430 -0.34129 -0.33173 -0.32472 -0.31983 -0.31676 -0.31076 -0.28364 -0.24955 -0.24147 -0.23965 -0.23346 -0.22199 -0.20596 -0.19855 -0.05251 -0.04372 -0.01959 -0.01492 0.04116 0.07065 0.07206 0.08183 0.08773 0.09235 0.10000 0.11136 0.11312 0.12358 0.13060 0.13609 0.14052 0.14416 0.15603 0.16008 0.16475 0.16805 0.17413 0.17769 0.18528 0.18680 0.19707 0.20211 0.20910 0.22672 0.23683 0.24094 0.25108 0.26391 0.27065 0.27314 0.27805 0.28383 0.29120 0.30715 0.31354 0.32208 0.32330 0.33679 0.34181 0.34824 0.35477 0.36568 0.37152 0.37988 0.38351 0.38771 0.39557 0.40309 0.41638 0.42536 0.43184 0.44180 0.44586 0.45191 0.46850 0.47974 0.49321 0.50418 0.51498 0.54147 0.59186 0.60575 0.61565 0.62264 0.63652 0.64789 0.65423 0.67491 0.69752 0.70779 0.71913 0.73987 0.77413 0.81439 0.82988 0.84315 0.85517 0.87775 0.88394 0.90205 0.90899 0.92417 0.93898 0.94831 0.95880 0.96827 0.97624 1.00731 1.02160 1.02411 1.04088 1.05030 1.07604 1.07832 1.09384 1.12301 1.12847 1.14052 1.17589 1.19706 1.21505 1.24236 1.25022 1.28527 1.34001 1.38015 1.47951 1.54080 1.68012 1.74240 5.91298 5.92671 5.93586 8.72910 22.29669 22.42866 22.47107 22.51829 22.53090 22.55470 22.58204 22.60607 22.62698 22.63887 22.66884 22.76588 31.53597 41.51196 41.56064 217.61083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.030525 -0.296840 -0.223375 -0.264700 -0.448600 -0.211634 0.484922 0.275151 -0.325660 -0.393853 -0.198250 -0.740468 -0.220655 -0.215190 -0.244588 -0.678230 0.241836 0.230435 0.199564 0.210297 0.268262 0.233522 0.196055 0.191525 0.334278 0.266097 0.229207 0.227362 0.230888 0.208552 0.227826 0.236791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N C C C C C C C C C C C C -0.030525 -0.296840 -0.223375 -0.264700 0.023671 0.198226 0.484922 0.275151 -0.057398 -0.160331 0.189330 -0.140093 0.008552 0.012171 -0.013700 -0.005061 0.00000 5.33773001e-01 2.52175817e+00 -1.16686558e+00 1.90774646e+02 1.58186914e+01 1.19699651e+02 -1.37269717e+00 -6.79011032e+00 1.38431300e+02 -11.7111 -6.2552 -5.2507 -0.0019 -0.0015 -0.0005 20.7278 36.2508 36.4808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1095 36.2402 36.4614 49.9938 56.8579 78.2819 114.2024 124.7223 145.9641 158.5058 211.4120 242.8553 251.4764 263.6696 288.1463 373.3736 390.6160 406.3466 409.6233 497.9323 498.9572 541.9916 568.6961 607.3668 615.0865 696.1243 716.8118 747.3425 767.0569 783.3695 814.7005 837.5399 862.6169 908.6367 924.0842 938.4022 953.5235 967.2328 987.7536 992.1112 1024.8957 1029.7150 1065.9399 1078.6507 1081.9419 1103.8178 1119.5332 1139.4604 1172.2011 1174.1527 1186.0317 1191.5127 1208.9401 1246.0721 1252.4222 1285.1719 1315.6144 1334.8341 1347.2913 1363.5900 1381.4728 1389.8518 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