Gaussian 09 GINC-KIMIK2064 CBGUSER 000284364 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 313.6720999999998 0 1 AuxInfo=1/0/N:21,19,20,14,15,16,17,12,13,8,11,18,10,9,1,7,5,6,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:33ClSO1O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s1s8;s2;s9;s10;s10;s11;s11;s12;s13;s7s16s17;s14;s15;s19s20;s8;s8;s9;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21738.inp" -scrdir="/scratch/" chk=000284364.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000284364 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 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R33 R34 1 2 2 2 2 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 9 3 4 8 10 7 7 18 9 22 23 11 24 12 13 14 15 16 25 17 26 19 27 20 28 18 29 18 30 21 31 21 32 33 1.8136 1.4485 1.4499 1.7742 1.7513 1.2186 1.2184 1.492 1.5196 1.1102 1.1189 1.5054 1.123 1.3949 1.3978 1.4038 1.4023 1.3997 1.0986 1.3977 1.0987 1.3972 1.0954 1.3976 1.0905 1.3994 1.0959 1.4011 1.0959 1.3986 1.0898 1.3988 1.0895 1.0895 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 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 A56 A57 3 3 3 4 4 8 5 5 6 2 2 2 9 9 22 1 1 1 8 8 11 2 2 12 9 9 14 10 10 16 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 7 7 16 14 14 21 15 15 21 19 19 20 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 8 10 8 10 10 6 18 18 9 22 23 22 23 23 8 11 24 11 24 24 12 13 13 14 15 15 16 25 25 17 26 26 19 27 27 20 28 28 18 29 29 18 30 30 16 17 17 21 31 31 21 32 32 20 33 33 120.0729 106.9003 107.4245 108.4787 108.9203 103.8682 125.3165 117.3252 117.358 112.4673 112.6629 109.2434 110.1186 109.6062 102.2346 107.4055 107.9151 105.2457 113.6746 110.9184 111.2061 120.3101 118.925 120.7466 118.9213 121.2447 119.8324 119.9752 120.7027 119.3201 120.0331 120.3248 119.6348 119.9799 119.9573 120.0481 119.932 120.3209 119.7392 118.7711 120.9605 120.2681 118.7048 121.1105 120.184 119.1358 119.1127 121.7511 120.1255 119.7666 120.1064 120.1895 119.8399 119.968 119.9404 120.0465 120.012 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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3 3 3 4 4 4 10 10 10 3 3 4 4 8 8 5 5 6 6 2 2 2 22 22 22 23 23 23 1 1 8 8 24 24 2 2 13 13 2 2 12 12 9 9 15 15 9 9 14 14 10 10 25 25 10 10 26 26 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 16 17 16 17 1 11 24 1 11 24 1 11 24 14 15 14 15 14 15 16 25 16 25 17 26 17 26 19 27 19 27 20 28 20 28 18 29 18 29 18 30 18 30 21 31 21 31 21 32 21 32 7 17 7 17 7 16 7 16 20 33 20 33 19 33 19 33 138.7111 -96.1167 16.7754 7.8881 133.0604 -114.0475 -107.8749 17.2974 130.1895 -161.3424 17.1128 -29.8303 148.6249 85.6208 -95.924 -0.0854 -179.8444 -179.8717 0.3693 -167.3406 73.3557 -52.831 66.1082 -53.1954 -179.3821 -45.6111 -164.9147 68.8985 133.1158 -46.4199 -107.8714 72.5929 18.1634 -161.3723 179.8993 0.4228 1.4726 -178.004 -179.8598 -0.8403 -1.4116 177.6079 -179.5288 1.8625 0.0136 -178.5951 179.5974 0.6201 0.0658 -178.9114 -0.4896 179.7106 178.9942 -0.8056 0.3678 -179.9446 -178.6585 1.0291 0.0176 179.5774 178.625 -1.8151 -0.1768 -179.5878 178.8064 -0.6046 179.6939 -0.5537 -0.5049 179.2475 -179.6337 0.6139 0.6758 -179.0767 -0.1281 179.4953 -179.6864 -0.063 0.208 -179.4155 179.6183 -0.0053 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|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-06 183 198 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 33 33 33 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= 12561 NPrTT= 63310 LenC2= 10934 LenP2D= 34565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.16D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00475 0.00535 0.00747 0.00958 0.01611 0.01661 0.01763 0.02062 0.02083 0.02087 0.02096 0.02098 0.02105 0.02107 0.02108 0.02111 0.02115 0.02121 0.02125 0.02139 0.02147 0.02234 0.04358 0.04613 0.05217 0.06297 0.07808 0.08792 0.09034 0.09930 0.11498 0.12176 0.12757 0.14515 0.15834 0.15944 0.15986 0.16000 0.16002 0.16005 0.16009 0.16017 0.16436 0.17111 0.18883 0.21164 0.21975 0.21994 0.22058 0.22390 0.23451 0.23745 0.24052 0.24715 0.24880 0.25001 0.25002 0.25549 0.26208 0.26736 0.29807 0.31509 0.31998 0.32432 0.32775 0.33447 0.33823 0.33920 0.34137 0.34228 0.34281 0.34773 0.34847 0.34872 0.35045 0.38443 0.41404 0.41666 0.41783 0.41909 0.45195 0.45617 0.45707 0.45899 0.45961 0.46068 0.46271 0.47994 0.64053 0.88038 0.95983 0.96097 RFO step: Lambda=-6.72074070D-08. 1 2 0.00126319 0.00000074 0.00000045 0.00000002 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 R33 R34 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 A56 A57 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.67367 3.09119 3.09408 3.75409 3.60112 2.43693 2.43639 2.81750 2.87031 2.07887 2.08090 2.84659 2.07903 2.65345 2.65533 2.67984 2.68246 2.66499 2.06716 2.66542 2.06929 2.67039 2.07021 2.66496 2.07177 2.66843 2.06479 2.66894 2.06518 2.67248 2.06968 2.67581 2.06977 2.07014 2.13567 1.84036 1.84660 1.87660 1.87855 1.87224 2.17113 2.05581 2.05624 1.91354 1.82726 1.75587 2.00928 1.98195 1.95104 1.80711 1.91843 1.79953 2.03966 1.92958 1.94872 2.07728 2.03799 2.16621 2.07813 2.12267 2.08236 2.05733 2.10875 2.11694 2.05914 2.09604 2.12747 2.10065 2.08553 2.09688 2.10004 2.09374 2.08888 2.07026 2.12319 2.08974 2.06778 2.12676 2.08863 2.06849 2.06922 2.14544 2.09520 2.09100 2.09698 2.09687 2.09307 2.09321 2.09119 2.09662 2.09532 2.63616 -1.48233 0.54347 0.33167 2.49637 -1.76102 -1.68452 0.48018 2.50597 -2.79147 0.29001 -0.48144 2.60004 1.53346 -1.66825 -0.01147 3.13912 3.13322 0.00062 -2.87528 1.29635 -0.95821 1.35371 -0.75785 -3.01241 -0.92684 -3.03840 0.99022 2.00553 -1.14304 -2.22583 0.90879 0.01958 -3.12899 3.09404 -0.02845 0.01728 -3.10521 -3.09749 0.00958 -0.01939 3.08768 3.12185 -0.00253 -0.01293 -3.13731 -3.12510 0.05166 0.00950 -3.09693 -0.00023 3.14011 3.12217 -0.02068 0.00433 3.13938 -3.10208 0.03297 0.00670 -3.14044 3.13097 -0.01618 0.00015 -3.13255 3.10668 -0.02602 3.13673 -0.01427 -0.00364 3.12855 -3.13885 0.01215 0.00913 -3.12305 0.00305 3.13342 -3.13296 -0.00260 -0.00647 -3.13685 3.12623 -0.00414 0.00002 0.00009 0.00009 -0.00007 0.00003 -0.00007 -0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 0.00013 -0.00024 0.00026 -0.00007 -0.00006 -0.00016 0.00004 -0.00003 -0.00003 0.00015 -0.00004 0.00000 -0.00002 -0.00004 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00009 0.00000 0.00007 0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 0.00004 -0.00013 0.00011 0.00019 -0.00015 -0.00008 -0.00004 0.00002 0.00002 -0.00008 0.00000 0.00003 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0.00007 0.00003 -0.00005 0.00005 -0.00003 0.00000 0.00008 -0.00004 0.00004 0.00007 0.00006 0.00006 -0.00017 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00010 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00007 -0.00003 0.00000 -0.00006 -0.00007 0.00012 0.00010 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00012 -0.00008 -0.00009 0.00009 -0.00001 0.00001 0.00003 -0.00003 -0.00008 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00032 0.00050 0.00040 0.00030 0.00048 0.00038 0.00035 0.00053 0.00044 0.00063 0.00051 0.00067 0.00054 0.00062 0.00050 -0.00010 -0.00004 -0.00006 0.00000 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3.67385 3.09135 3.09427 3.75367 3.60137 2.43683 2.43631 2.81736 2.87036 2.07887 2.08084 2.84664 2.07895 2.65347 2.65532 2.67981 2.68253 2.66497 2.06715 2.66543 2.06927 2.67044 2.07022 2.66495 2.07179 2.66850 2.06479 2.66900 2.06518 2.67250 2.06969 2.67588 2.06978 2.07016 2.13578 1.84020 1.84671 1.87673 1.87833 1.87228 2.17119 2.05578 2.05621 1.91349 1.82728 1.75589 2.00934 1.98186 1.95107 1.80731 1.91847 1.79945 2.03971 1.92948 1.94861 2.07716 2.03803 2.16628 2.07816 2.12265 2.08236 2.05728 2.10873 2.11702 2.05908 2.09615 2.12742 2.10066 2.08552 2.09687 2.10004 2.09374 2.08887 2.07033 2.12318 2.08968 2.06785 2.12674 2.08858 2.06854 2.06927 2.14533 2.09518 2.09100 2.09699 2.09686 2.09309 2.09320 2.09120 2.09663 2.09531 2.63659 -1.48183 0.54400 0.33199 2.49676 -1.76059 -1.68403 0.48073 2.50657 -2.79039 0.29089 -0.48030 2.60098 1.53466 -1.66724 -0.01158 3.13906 3.13297 0.00042 -2.87480 1.29660 -0.95776 1.35415 -0.75763 -3.01199 -0.92642 -3.03820 0.99062 2.00451 -1.14381 -2.22653 0.90834 0.01869 -3.12963 3.09392 -0.02851 0.01738 -3.10505 -3.09737 0.00967 -0.01949 3.08755 3.12203 -0.00229 -0.01299 -3.13731 -3.12528 0.05143 0.00957 -3.09691 -0.00024 3.14007 3.12209 -0.02079 0.00435 3.13936 -3.10203 0.03298 0.00674 -3.14041 3.13095 -0.01620 0.00010 -3.13265 3.10668 -0.02607 3.13672 -0.01434 -0.00362 3.12851 -3.13885 0.01221 0.00917 -3.12295 0.00303 3.13343 -3.13298 -0.00259 -0.00645 -3.13685 3.12630 -0.00410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000016 0.005061 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.903202e-08 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 R33 R34 1 2 2 2 2 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 9 3 4 8 10 7 7 18 9 22 23 11 24 12 13 14 15 16 25 17 26 19 27 20 28 18 29 18 30 21 31 21 32 33 1.944 1.6358 1.6373 1.9866 1.9056 1.2896 1.2893 1.491 1.5189 1.1001 1.1012 1.5064 1.1002 1.4041 1.4051 1.4181 1.4195 1.4103 1.0939 1.4105 1.095 1.4131 1.0955 1.4102 1.0963 1.4121 1.0926 1.4123 1.0928 1.4142 1.0952 1.416 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 A56 A57 3 3 3 4 4 8 5 5 6 2 2 2 9 9 22 1 1 1 8 8 11 2 2 12 9 9 14 10 10 16 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 7 7 16 14 14 21 15 15 21 19 19 20 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 8 10 8 10 10 6 18 18 9 22 23 22 23 23 8 11 24 11 24 24 12 13 13 14 15 15 16 25 25 17 26 26 19 27 27 20 28 28 18 29 29 18 30 30 16 17 17 21 31 31 21 32 32 20 33 33 122.3651 105.4449 105.8026 107.5213 107.6331 107.2712 124.3968 117.7892 117.8137 109.6378 104.6941 100.6042 115.1231 113.5572 111.7865 103.54 109.9179 103.1054 116.8642 110.5566 111.6533 119.0196 116.768 124.1148 119.0682 121.62 119.3106 117.8764 120.8224 121.292 117.9799 120.0942 121.8952 120.3581 119.4921 120.1424 120.3233 119.9623 119.6839 118.6169 121.65 119.7331 118.4751 121.8541 119.6697 118.5157 118.5576 122.9246 120.0458 119.8054 120.148 120.1416 119.9241 119.9324 119.8164 120.1277 120.0528 -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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 3 3 4 4 4 10 10 10 3 3 4 4 8 8 5 5 6 6 2 2 2 22 22 22 23 23 23 1 1 8 8 24 24 2 2 13 13 2 2 12 12 9 9 15 15 9 9 14 14 10 10 25 25 10 10 26 26 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 16 17 16 17 1 11 24 1 11 24 1 11 24 14 15 14 15 14 15 16 25 16 25 17 26 17 26 19 27 19 27 20 28 20 28 18 29 18 29 18 30 18 30 21 31 21 31 21 32 21 32 7 17 7 17 7 16 7 16 20 33 20 33 19 33 19 151.0409 -84.9311 31.1384 19.0036 143.0316 -100.8989 -96.5158 27.5122 143.5817 -159.9395 16.6163 -27.5842 148.9716 87.8608 -95.5834 -0.657 179.8582 179.5201 0.0353 -164.7415 74.2752 -54.9016 77.5618 -43.4214 -172.5982 -53.1043 -174.0875 56.7357 114.9086 -65.4912 -127.5306 52.0696 1.1219 -179.2779 177.2755 -1.6302 0.9902 -177.9155 -177.4728 0.549 -1.1109 176.9109 178.8688 -0.1449 -0.7408 -179.7545 -179.0548 2.9597 0.5445 -177.441 -0.0134 179.9149 178.8869 -1.1848 0.2479 179.8732 -177.7362 1.8891 0.3841 -179.9342 179.3913 -0.927 0.0086 -179.4822 177.9997 -1.4911 179.7213 -0.8177 -0.2084 179.2526 -179.843 0.6962 0.5233 -178.9375 0.175 179.5317 -179.5055 -0.1489 -0.3709 -179.7281 179.1198 -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|-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 0 313.6720999999998 AuxInfo=1/0/N:21,19,20,14,15,16,17,12,13,8,11,18,10,9,1,7,5,6,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:33ClSO1O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s1s8;s2;s9;s10;s10;s11;s11;s12;s13;s7s16s17;s14;s15;s19s20;s8;s8;s9;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327518 0.000000 5.121392 1.448496 0.000000 4.587179 1.449936 2.511038 0.000000 9.103323 6.664721 7.410396 7.091384 0.000000 9.424661 6.658436 7.008360 7.436135 2.164786 0.000000 8.701906 6.013413 6.582445 6.635461 1.218641 1.218405 0.000000 2.691990 1.774201 2.596173 2.623128 7.271665 7.309392 6.668720 0.000000 1.813567 2.741796 3.810971 2.821104 7.860618 8.261308 7.463201 1.519562 0.000000 5.272399 1.751285 2.585416 2.610753 4.941500 4.942225 4.262227 2.775659 3.745278 0.000000 2.689769 3.338495 4.683227 3.166905 7.034192 7.791000 6.849897 2.532266 1.505395 3.742772 0.000000 5.596354 2.734693 3.854905 3.003958 4.134474 4.727650 3.773436 3.521052 4.026375 1.394915 3.479911 0.000000 6.167575 2.718225 2.891492 3.826070 4.726280 4.133291 3.772014 3.610543 4.845793 1.397786 4.971459 2.427597 0.000000 3.860775 3.709516 5.115625 2.996051 7.067059 8.078904 7.030928 3.507879 2.506194 4.070638 1.403836 3.512506 5.434840 0.000000 3.057814 4.239668 5.539295 4.357454 6.615376 7.442837 6.516910 3.233869 2.534246 4.188555 1.402254 3.761388 5.217680 2.428089 0.000000 6.705874 4.036251 4.986381 4.378268 2.736293 3.575083 2.493486 4.733974 5.273457 2.419925 4.561870 1.399721 2.809051 4.583382 4.496904 0.000000 7.192704 4.024003 4.278205 4.981541 3.576359 2.737228 2.494581 4.800851 5.926949 2.421370 5.788888 2.810656 1.397704 6.191529 5.779569 2.446404 0.000000 7.407808 4.521482 5.134288 5.182609 2.319541 2.319745 1.491965 5.243725 6.083883 2.770296 5.594868 2.408985 2.407828 5.815169 5.446481 1.399428 1.401057 0.000000 4.961674 4.811589 6.251531 4.104558 6.687339 8.032981 6.892236 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4.172379 5.208630 4.543891 2.768140 3.650199 2.495413 5.111072 5.431806 2.410846 4.669267 1.410252 2.852899 4.791267 4.412816 0.000000 7.588289 4.151781 4.416406 5.213615 3.650889 2.769508 2.496185 5.149957 6.087333 2.413205 5.833500 2.855707 1.410480 6.420472 5.494476 2.481258 0.000000 7.823560 4.647526 5.304393 5.372617 2.383008 2.383080 1.490959 5.609945 6.236435 2.743096 5.654274 2.426996 2.425639 6.007061 5.241516 1.412074 1.412343 0.000000 5.022871 5.137091 6.770842 4.561748 6.702218 8.114202 6.919421 4.892934 3.825431 4.956082 2.456323 4.008121 6.226390 1.413110 2.827313 4.660550 6.664713 5.966924 0.000000 4.657570 5.202222 6.664543 5.398261 5.972787 7.049310 6.030852 4.484588 3.844920 4.622060 2.454606 3.921772 5.526453 2.825812 1.410236 4.274475 5.780988 5.199315 2.448750 0.000000 5.350965 5.618287 7.199637 5.410774 6.061707 7.500446 6.344144 5.211292 4.343934 5.068184 2.837927 4.077024 6.146276 2.449100 2.449320 4.400555 6.364695 5.573465 1.414215 1.415979 0.000000 3.116442 2.503076 3.258628 3.719502 7.181107 7.071603 6.474763 1.100093 2.221736 3.004276 2.822158 3.776808 3.534371 4.112626 2.858808 4.806196 4.617821 5.125240 5.095104 4.148203 5.111431 0.000000 2.851027 2.442165 2.761516 3.382648 8.634968 8.483268 7.897616 1.101164 2.203760 3.904180 3.534257 4.820560 4.510753 4.603278 4.156649 6.067148 5.824184 6.457541 5.874407 5.529337 6.263352 1.822628 0.000000 2.441209 2.994162 4.202003 2.634935 8.613397 9.111735 8.215548 2.165865 1.100173 4.336864 2.168523 4.562757 5.510902 2.610419 3.469239 5.908947 6.668433 6.802740 4.021801 4.623079 4.845425 3.117021 2.537681 0.000000 5.614055 2.979346 4.452349 2.757735 4.855460 5.789405 4.680046 3.849336 3.759767 2.177668 3.038518 1.093895 3.463733 2.877443 3.407933 2.188136 3.949083 3.431465 3.106583 3.605756 3.465356 3.977152 4.824273 3.992643 0.000000 6.592424 2.911807 2.518084 4.348029 5.794562 4.867694 4.687465 3.934558 5.227712 2.171756 5.536660 3.459141 1.095019 6.344036 5.518607 3.946667 2.195597 3.435213 7.029477 6.296003 7.008327 3.566523 4.260735 5.708714 4.345217 0.000000 4.078434 4.118583 5.660489 3.148825 7.904895 8.966287 7.853330 3.936347 2.713693 4.739918 2.177341 4.248760 6.122845 1.095508 3.440464 5.384746 6.959434 6.617801 2.179851 3.921291 3.442586 4.587440 4.668555 2.333969 3.270441 6.683157 0.000000 3.213612 4.298470 5.470301 4.999405 6.816398 7.227322 6.456173 2.980240 2.777406 4.139761 2.184349 4.139755 4.828353 3.443868 1.096332 4.816780 5.418883 5.383767 3.923201 2.173017 3.440298 2.385916 3.874800 3.843155 4.109467 5.270577 4.348183 0.000000 7.663104 5.053403 6.204754 5.178658 2.421005 3.969983 2.690136 5.901431 5.994453 3.418323 5.015808 2.190839 3.944994 4.897193 4.713263 1.092638 3.458656 2.172148 4.455070 4.256571 4.110550 5.630450 6.910396 6.434689 2.551837 5.038918 5.521733 5.264422 0.000000 8.407831 5.024448 5.016705 6.184500 3.970326 2.421893 2.690256 5.962706 7.012325 3.421849 6.824645 3.947930 2.193347 7.480159 6.402833 3.458319 1.092844 2.171878 7.717974 6.682113 7.342122 5.350787 6.536938 7.624854 5.041420 2.565991 8.031436 6.207955 4.339355 0.000000 5.901333 5.845599 7.475561 5.020218 7.083078 8.680459 7.435956 5.802135 4.696097 5.678162 3.446413 4.622511 6.979787 2.175996 3.922526 5.189976 7.367661 6.565781 1.095226 3.442848 2.180673 6.094787 6.742732 4.695857 3.634557 7.816043 2.507657 5.018343 4.824791 8.433406 0.000000 5.343846 5.952524 7.309998 6.328958 5.814133 6.837740 5.909702 5.187508 4.726958 5.159945 3.446023 4.494695 5.847117 3.921030 2.174728 4.567386 5.901775 5.287152 3.441125 1.095275 2.179986 4.652779 6.207262 5.595493 4.381772 6.620020 5.016524 2.499661 4.499789 6.687633 4.348225 0.000000 6.393156 6.587053 8.158217 6.345859 5.971951 7.638589 6.462122 6.276369 5.439386 5.853248 3.933390 4.730433 6.854315 3.442284 3.441304 4.771769 6.882037 5.921519 2.180658 2.181442 1.095471 6.119889 7.339399 5.919255 4.173342 7.784004 4.348678 4.343389 4.248875 7.816198 2.514126 2.511108 0.000000 0.3715760 0.1692339 0.1349990 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= 238 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 63310 LenC2= 10835 LenP2D= 33989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 237 238 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1752.14773668713 -1751.54806136887 0.599675318253 -1749.96536286694 1.582698501933 -1752.60966020555 -2.644297338611 -1752.81439108738 -0.204730881829 -1752.81467230770 -0.000281220317 -1752.83217301676 -0.017500709063 -1752.83613632397 -0.003963307212 -1752.83695120927 -0.000814885300 -1752.83702355645 -0.000072347177 -1752.83705688296 -0.000033326507 -1752.83707282554 -0.000015942584 -1752.83707413625 -0.000001310708 -1752.83726130744 -0.000187171190 -1752.83726300733 -0.000001699885 -1752.83726174154 0.000001265787 -1752.83726310604 -0.000001364504 -1752.83726326800 -0.000000161960 -1752.83726326900 -0.000000000997 -1752.83726326915 -0.000000000151 -1752.83726326913 0.000000000023 -1752.83726326908 0.000000000049 -1752.83726327 22 1.748760159844e+03 -8.084403275898e+03 2.603851176852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209116 IEndB= 209116 NGot= 402653184 MDV= 402523459 LenX= 402523459 LenY= 402460518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.37127683e-01 6.82455591e-01 -5.05798115e-01 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 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020548852 -0.008326269 -0.029405899 0.001420611 0.089549389 -0.074986552 0.102288008 -0.155888885 -0.044885183 -0.099069323 0.004531417 0.160614019 -0.028894496 0.079471795 0.045375565 0.082407787 -0.014436973 -0.047491926 -0.045216601 -0.054880087 0.001817382 -0.034927369 0.002250824 -0.067409683 0.000410343 -0.005284633 0.027735154 0.034130127 0.040825580 0.000332906 -0.001547669 -0.006711754 0.005512517 -0.013498682 0.006281113 0.008442335 0.006244715 -0.012859384 -0.009045656 -0.002585001 -0.009239373 0.007140425 0.003800459 0.001118722 -0.006788801 -0.001921854 0.008750098 0.005825627 0.010155783 0.000535421 -0.004057611 -0.003388196 -0.004634772 -0.000590233 -0.001799035 0.002380660 0.010900124 0.001381092 0.007259119 -0.007354870 -0.000270177 0.010903007 0.005229670 0.002707996 0.001548876 0.009395269 0.003331239 0.000299236 0.013135736 0.007497099 0.009531693 -0.007335770 0.002600224 -0.001252888 -0.001698903 -0.002256992 0.001110935 0.001603877 -0.000805040 0.000441223 -0.001364203 -0.000612618 -0.000629795 -0.003442972 0.001158041 -0.001471052 -0.001263557 -0.001542435 0.001106333 0.001172044 -0.000529671 0.000509018 0.003786074 0.000268511 0.003299282 -0.002454221 -0.000388026 0.003912122 0.001557315 0.160614019 0.035165329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1752.93431958161 -1752.93434846539 -0.000028883776 -1752.93434806578 0.000000399605 -1752.93434851543 -0.000000449646 -1752.93434864885 -0.000000133421 -1752.93434874218 -0.000000093326 -1752.93434874626 -0.000000004088 -1752.93434874655 -0.000000000282 -1752.93434874657 -0.000000000021 -1752.93434874665 -0.000000000079 -1752.93434875 10 1.746389767711e+03 -7.946148640724e+03 2.536620134017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209116 IEndB= 209116 NGot= 402653184 MDV= 402523459 LenX= 402523459 LenY= 402460518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 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 -100.706246 -88.306822 -18.822542 -18.822466 -18.779899 -18.778515 -14.233037 -10.005441 -10.001816 -9.991625 -9.980664 -9.968383 -9.968008 -9.967836 -9.967480 -9.950876 -9.938160 -9.937045 -9.936482 -9.936024 -9.935332 -9.184596 -7.899115 -7.010381 -6.996966 -6.996610 -5.919025 -5.917110 -5.916038 -1.132336 -0.982018 -0.977436 -0.892404 -0.850181 -0.824247 -0.790836 -0.776608 -0.739391 -0.729805 -0.711711 -0.705124 -0.685040 -0.634833 -0.611675 -0.604748 -0.577328 -0.563192 -0.548344 -0.524396 -0.499224 -0.491325 -0.490393 -0.482015 -0.459905 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 0.74385 1.22400 0.97451 1.01176 1.08523 0.93186 1.79167 1.80250 1.79257 0.22891 0.22776 0.22866 0.77391 0.91540 0.78764 0.77086 0.97492 0.77507 0.74104 1.22736 0.97798 1.00513 1.13099 0.62087 1.79740 1.79686 1.79699 0.20920 0.20923 0.20874 0.70392 0.69669 0.70388 0.45327 0.45281 0.37130 1.13287 0.85890 0.97952 1.01840 1.09751 1.00929 1.15103 0.42888 0.38490 0.47340 1.13287 0.85892 0.97806 1.02197 1.14543 1.21907 0.89444 0.45936 0.50171 0.32379 1.13277 0.85881 0.99288 0.93064 1.25330 1.02550 1.00436 0.41014 0.27757 0.30906 1.13277 0.85880 0.99304 0.93094 0.94847 1.31911 1.01521 0.24430 0.43577 0.31502 1.15967 0.83046 0.89548 0.64576 0.96991 0.98452 0.95311 0.16073 0.17386 0.20013 1.17446 0.81396 0.73141 0.74951 0.80221 0.97301 0.82801 0.08697 0.25208 0.15551 1.17451 0.81390 0.72221 0.84612 0.76815 0.93700 0.83744 0.08648 0.16255 0.25210 1.17449 0.81385 0.75112 0.59908 0.85853 0.82783 0.86818 0.06260 0.00412 0.14394 1.17437 0.81402 0.75533 0.35788 0.80035 0.88390 0.91185 0.15343 -0.23759 -0.23341 1.17439 0.81398 0.75798 0.54635 0.91357 0.86986 0.82986 0.17356 -0.07643 0.16034 1.17438 0.81404 0.75496 0.56109 0.85835 0.92805 0.82791 -0.00400 0.13037 0.17609 1.17441 0.81403 0.75547 0.56601 0.75850 0.93683 0.91050 0.22936 0.14631 0.12598 1.17438 0.81402 0.75260 0.55702 0.76625 0.91612 0.92962 0.22640 0.02767 0.19597 1.17439 0.81403 0.75733 0.56826 0.85930 0.92447 0.82791 0.08156 0.16769 0.17287 1.17439 0.81405 0.75734 0.56496 0.91432 0.87302 0.82332 0.18028 0.06754 0.16956 1.17443 0.81399 0.77246 0.36255 0.85717 0.82084 0.88495 -0.05952 -0.05378 0.03256 1.17442 0.81414 0.75553 0.53294 0.76417 0.90948 0.93115 0.23238 -0.03152 0.14638 1.17441 0.81413 0.75611 0.53238 0.76405 0.92813 0.91284 0.22692 0.07508 0.04155 1.17444 0.81415 0.75744 0.54198 0.75490 0.93977 0.90170 0.21729 0.12822 0.00609 0.50620 0.20848 0.50113 0.17049 0.50650 0.16292 0.50523 0.18748 0.50320 0.19240 0.51317 0.22875 0.51494 0.23983 0.50452 0.19720 0.50431 0.19652 0.51441 0.24466 0.51472 0.24995 0.51451 0.24484 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 33 Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.041085 0.896353 -0.534694 -0.535599 -0.195037 -0.193439 0.026380 -0.567134 -0.600452 -0.103757 0.619856 -0.163462 -0.221261 -0.417387 -0.360044 -0.347811 -0.338763 0.394344 -0.229077 -0.225608 -0.235982 0.285321 0.328384 0.330578 0.307286 0.304405 0.258082 0.245232 0.298278 0.299172 0.240932 0.235331 0.240657 0.00000 -9.33953212e-01 9.45394340e-01 -4.34703043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3739 2.4030 -1.1049 3.5539 -154.0365 -158.5091 -132.9865 -15.0835 -7.9115 5.0805 -5.5258 -9.9984 15.5242 -15.0835 -7.9115 5.0805 174.1424 86.3148 35.7562 -20.1610 -39.4709 45.1977 57.0325 31.9014 -0.9282 -3.7543 -6509.6950 -3697.3212 -1002.1963 -1006.4630 -363.2859 -859.5395 -310.0380 -258.8527 -265.3048 -1755.3257 -1125.2178 -739.5871 -103.8575 -97.9832 -278.0388 0 -1752.9343487 8.308E-9 2.71E-5 -4.1082826,-7.4335761,11.5418587,-11.2142282,-5.8819718,3.7772452 C01 [X(C14H12Cl1N1O4S1)] -0.9339532 0.9453943 -0.434703 @ -0.000026739 -0.000009360 -0.000005271 -0.000080447 0.000053572 -0.000090317 0.000048322 -0.000071050 -0.000038687 -0.000031663 0.000004003 0.000084330 0.000013053 -0.000058782 -0.000035160 -0.000055289 -0.000007331 0.000038292 0.000032244 0.000064017 -0.000009179 0.000083683 -0.000027586 0.000042868 -0.000025053 -0.000029871 -0.000006939 0.000012087 0.000016551 -0.000002751 0.000007635 -0.000005718 0.000044037 -0.000016679 0.000019658 0.000017370 0.000005142 -0.000014437 -0.000008229 -0.000007709 -0.000011387 -0.000017770 0.000001899 0.000016321 -0.000008773 -0.000016819 -0.000023036 0.000005919 -0.000009762 -0.000015004 -0.000002537 0.000039010 0.000042153 -0.000001684 -0.000003482 0.000008810 0.000013264 0.000002851 -0.000006603 -0.000023781 -0.000003217 0.000008035 0.000014200 0.000003595 -0.000004356 -0.000001514 -0.000002065 0.000015435 0.000004395 0.000017381 0.000018885 -0.000011679 0.000005765 0.000000256 0.000001800 0.000001653 0.000006104 -0.000000666 0.000002237 -0.000002655 0.000001813 0.000002183 -0.000000063 -0.000005636 -0.000000969 0.000001727 -0.000001540 0.000001132 0.000000167 0.000000806 -0.000001026 0.000000362 0.000004770 0.000002087 0.000004799 -0.000002314 -0.000001038 0.000006383 0.000000563 313.6720999999998 AuxInfo=1/0/N:21,19,20,14,15,16,17,12,13,8,11,18,10,9,1,7,5,6,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:33ClSO1O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s1s8;s2;s9;s10;s10;s11;s11;s12;s13;s7s16s17;s14;s15;s19s20;s8;s8;s9;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000284364 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H12ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6720999999998 0 1 AuxInfo=1/0/N:21,19,20,14,15,16,17,12,13,8,11,18,10,9,1,7,5,6,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:33ClSO1O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s1s8;s2;s9;s10;s10;s11;s11;s12;s13;s7s16s17;s14;s15;s19s20;s8;s8;s9;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22548.inp" -scrdir="/scratch/" chk=000284364-Freq.chk nprocshared=4 mem=3GB #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 000284364 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 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000193 0.000060 0.071133 0.029943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.554359e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.2044056129 250 576 250 84 84 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 33 33 33 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 0 313.6720999999998 AuxInfo=1/0/N:21,19,20,14,15,16,17,12,13,8,11,18,10,9,1,7,5,6,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:33ClSO1O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s1s8;s2;s9;s10;s10;s11;s11;s12;s13;s7s16s17;s14;s15;s19s20;s8;s8;s9;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568856 0.000000 5.480416 1.635787 0.000000 4.865686 1.637318 2.867763 0.000000 9.581836 6.840965 7.644454 7.283921 0.000000 9.908872 6.830192 7.171208 7.684762 2.281168 0.000000 9.136334 6.138366 6.738294 6.812850 1.289565 1.289284 0.000000 2.732933 1.986577 2.890175 2.930151 7.690795 7.718388 7.037447 0.000000 1.944022 2.877795 4.132817 3.033233 8.045225 8.469663 7.614481 1.518902 0.000000 5.635686 1.905627 2.829310 2.864006 4.967253 4.969023 4.234045 3.134613 3.915282 0.000000 2.836117 3.487790 4.994513 3.468705 7.129224 7.882729 6.900703 2.577587 1.506352 3.836835 0.000000 5.971306 2.863412 4.100035 3.170112 4.177803 4.809165 3.785321 3.875968 4.173274 1.404145 3.599781 0.000000 6.517691 2.831568 3.028336 4.070828 4.807836 4.179324 3.784953 3.927057 4.997000 1.405142 5.019112 2.481773 0.000000 3.866680 4.091543 5.698513 3.497491 7.208636 8.295143 7.182170 3.704422 2.521084 4.372738 1.418111 3.775866 5.703180 0.000000 3.384289 4.173027 5.571817 4.534848 6.531554 7.252814 6.326407 3.147862 2.554638 3.988159 1.419496 3.681167 4.927237 2.448860 0.000000 7.125222 4.172379 5.208631 4.543892 2.768140 3.650199 2.495413 5.111072 5.431806 2.410847 4.669267 1.410253 2.852899 4.791267 4.412816 0.000000 7.588289 4.151781 4.416407 5.213616 3.650890 2.769509 2.496185 5.149957 6.087332 2.413205 5.833500 2.855707 1.410480 6.420471 5.494476 2.481258 0.000000 7.823560 4.647525 5.304393 5.372617 2.383009 2.383080 1.490959 5.609944 6.236434 2.743096 5.654274 2.426995 2.425638 6.007060 5.241515 1.412073 1.412343 0.000000 5.022870 5.137090 6.770842 4.561748 6.702219 8.114202 6.919421 4.892933 3.825431 4.956083 2.456323 4.008121 6.226390 1.413110 2.827312 4.660550 6.664713 5.966924 0.000000 4.657570 5.202222 6.664543 5.398261 5.972788 7.049311 6.030852 4.484588 3.844920 4.622061 2.454607 3.921772 5.526454 2.825812 1.410236 4.274476 5.780989 5.199315 2.448749 0.000000 5.350965 5.618287 7.199637 5.410774 6.061707 7.500446 6.344143 5.211292 4.343935 5.068185 2.837927 4.077024 6.146277 2.449101 2.449320 4.400555 6.364695 5.573465 1.414215 1.415979 0.000000 3.116442 2.503076 3.258628 3.719502 7.181107 7.071602 6.474763 1.100093 2.221735 3.004276 2.822158 3.776808 3.534371 4.112625 2.858808 4.806196 4.617821 5.125239 5.095103 4.148203 5.111431 0.000000 2.851027 2.442165 2.761515 3.382648 8.634968 8.483268 7.897616 1.101164 2.203760 3.904179 3.534257 4.820560 4.510753 4.603278 4.156649 6.067149 5.824184 6.457540 5.874407 5.529338 6.263352 1.822627 0.000000 2.441209 2.994162 4.202003 2.634934 8.613397 9.111735 8.215548 2.165865 1.100174 4.336864 2.168524 4.562757 5.510902 2.610419 3.469240 5.908947 6.668433 6.802740 4.021801 4.623080 4.845426 3.117021 2.537682 0.000000 5.614055 2.979346 4.452350 2.757735 4.855461 5.789405 4.680046 3.849336 3.759767 2.177669 3.038518 1.093895 3.463734 2.877443 3.407933 2.188136 3.949084 3.431465 3.106583 3.605756 3.465355 3.977151 4.824274 3.992643 0.000000 6.592423 2.911807 2.518084 4.348029 5.794562 4.867694 4.687465 3.934558 5.227711 2.171755 5.536660 3.459141 1.095018 6.344036 5.518606 3.946667 2.195596 3.435212 7.029476 6.296003 7.008326 3.566522 4.260735 5.708714 4.345217 0.000000 4.078434 4.118583 5.660490 3.148825 7.904895 8.966286 7.853330 3.936347 2.713693 4.739918 2.177341 4.248760 6.122845 1.095508 3.440464 5.384746 6.959434 6.617800 2.179851 3.921290 3.442586 4.587440 4.668555 2.333969 3.270441 6.683156 0.000000 3.213612 4.298470 5.470300 4.999405 6.816398 7.227322 6.456172 2.980239 2.777405 4.139761 2.184348 4.139755 4.828353 3.443867 1.096332 4.816780 5.418883 5.383767 3.923200 2.173017 3.440298 2.385916 3.874800 3.843155 4.109466 5.270576 4.348183 0.000000 7.663104 5.053403 6.204755 5.178659 2.421006 3.969982 2.690136 5.901431 5.994453 3.418323 5.015808 2.190839 3.944995 4.897193 4.713263 1.092638 3.458656 2.172148 4.455070 4.256571 4.110550 5.630450 6.910396 6.434689 2.551837 5.038917 5.521733 5.264422 0.000000 8.407831 5.024448 5.016705 6.184500 3.970326 2.421893 2.690256 5.962706 7.012324 3.421849 6.824645 3.947929 2.193346 7.480158 6.402832 3.458319 1.092844 2.171878 7.717974 6.682113 7.342122 5.350786 6.536938 7.624853 5.041420 2.565991 8.031436 6.207954 4.339355 0.000000 5.901333 5.845599 7.475561 5.020219 7.083078 8.680459 7.435955 5.802134 4.696097 5.678163 3.446414 4.622511 6.979788 2.175997 3.922527 5.189976 7.367661 6.565781 1.095227 3.442848 2.180673 6.094787 6.742733 4.695857 3.634557 7.816043 2.507658 5.018343 4.824791 8.433405 0.000000 5.343847 5.952524 7.309998 6.328958 5.814133 6.837740 5.909701 5.187507 4.726958 5.159946 3.446023 4.494695 5.847117 3.921030 2.174728 4.567386 5.901775 5.287152 3.441125 1.095275 2.179986 4.652779 6.207262 5.595493 4.381772 6.620019 5.016524 2.499661 4.499789 6.687633 4.348226 0.000000 6.393156 6.587053 8.158218 6.345860 5.971952 7.638589 6.462121 6.276369 5.439386 5.853249 3.933390 4.730434 6.854316 3.442284 3.441304 4.771769 6.882038 5.921519 2.180658 2.181442 1.095470 6.119889 7.339399 5.919256 4.173342 7.784004 4.348678 4.343389 4.248876 7.816198 2.514127 2.511108 0.000000 C14H12ClNO4S 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 0 313.6720999999998 AuxInfo=1/0/N:21,19,20,14,15,16,17,12,13,8,11,18,10,9,1,7,5,6,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:33ClSO1O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s1s8;s2;s9;s10;s10;s11;s11;s12;s13;s7s16s17;s14;s15;s19s20;s8;s8;s9;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3715760 0.1692339 0.1349990 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= 12561 NPrTT= 63310 LenC2= 10835 LenP2D= 33989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 236 236 236 237 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1752.17969657561 -1750.82984657383 1.349850001788 -1749.50721784244 1.322628731382 -1750.70197790689 -1.194760064450 -1752.80015091276 -2.098173005865 -1752.77794812733 0.022202785425 -1752.90988028745 -0.131932160117 -1752.92532997779 -0.015449690341 -1752.93322162711 -0.007891649314 -1752.93376916365 -0.000547536546 -1752.93411352631 -0.000344362661 -1752.93422983234 -0.000116306022 -1752.93425308689 -0.000023254551 -1752.93427929494 -0.000026208056 -1752.93429547680 -0.000016181857 -1752.93429835267 -0.000002875872 -1752.93427660699 0.000021745681 -1752.93427847922 -0.000001872229 -1752.93427696704 0.000001512177 -1752.93427857951 -0.000001612463 -1752.93427865015 -0.000000070646 -1752.93427865612 -0.000000005965 -1752.93427865761 -0.000000001489 -1752.93427865788 -0.000000000270 -1752.93427865792 -0.000000000039 -1752.93427865795 -0.000000000032 -1752.93427866 26 1.746390002468e+03 -7.946149207185e+03 2.536620520445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209524 IEndB= 209524 NGot= 402653184 MDV= 402523051 LenX= 402523051 LenY= 402460110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 5.52D+02 1.13D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.73D+02 3.39D+00. 99 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.69D+00 1.28D-01. 99 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.44D-03 6.05D-03. 91 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.69D-07 8.92D-05. 17 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.02D-11 6.76D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 6.51D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 507 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.503 27.284 211.444 -10.975 23.775 158.851 451.805 51.929 494.739 -50.523 110.652 399.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4296.800S 2018-03-30T00:15:32.000+02:00 -100.70623 -88.30682 -18.82255 -18.82248 -18.77990 -18.77851 -14.23305 -10.00544 -10.00181 -9.99163 -9.98065 -9.96838 -9.96801 -9.96783 -9.96748 -9.95088 -9.93815 -9.93704 -9.93648 -9.93601 -9.93533 -9.18458 -7.89911 -7.01036 -6.99695 -6.99660 -5.91902 -5.91711 -5.91604 -1.13234 -0.98202 -0.97744 -0.89240 -0.85017 -0.82424 -0.79083 -0.77661 -0.73940 -0.72980 -0.71171 -0.70512 -0.68504 -0.63483 -0.61168 -0.60475 -0.57732 -0.56319 -0.54834 -0.52439 -0.49922 -0.49133 -0.49040 -0.48202 -0.45990 -0.45654 -0.45025 -0.44857 -0.43820 -0.43432 -0.42751 -0.42036 -0.40336 -0.40056 -0.40029 -0.38742 -0.37996 -0.37629 -0.36378 -0.34810 -0.33650 -0.32879 -0.29483 -0.29230 -0.28375 -0.28176 -0.27777 -0.27685 -0.26611 -0.26033 -0.25803 -0.25556 -0.25378 -0.24959 -0.24685 -0.16248 -0.11408 -0.09466 -0.09284 -0.08263 -0.06665 -0.04405 -0.03698 -0.02375 0.00170 0.03416 0.05276 0.06180 0.07036 0.07418 0.08287 0.09000 0.10534 0.11053 0.11253 0.11772 0.12425 0.13201 0.13408 0.13629 0.14506 0.15498 0.16477 0.17570 0.18565 0.18971 0.19258 0.20484 0.22129 0.23069 0.23779 0.24291 0.25647 0.26091 0.26674 0.27915 0.28675 0.28787 0.29492 0.29864 0.31023 0.31264 0.32125 0.32686 0.33180 0.33520 0.34000 0.34255 0.34945 0.35015 0.35613 0.36163 0.36612 0.37987 0.38487 0.38793 0.39579 0.41144 0.42170 0.43428 0.43814 0.44251 0.46061 0.46141 0.46573 0.48236 0.49229 0.49953 0.50675 0.51981 0.53848 0.55032 0.56428 0.56919 0.57271 0.57938 0.58933 0.59821 0.60715 0.62259 0.62672 0.64391 0.65034 0.65823 0.66245 0.67559 0.68282 0.69079 0.70138 0.71208 0.72100 0.74445 0.74860 0.77409 0.77875 0.79503 0.80545 0.83344 0.84002 0.87107 0.87602 0.87893 0.89243 0.90280 0.90885 0.92139 0.93279 0.96370 0.97681 0.99323 1.00782 1.02103 1.02650 1.04689 1.06375 1.10810 1.12286 1.15234 1.16683 1.18529 1.20715 1.25599 1.26731 1.29923 1.33587 1.34978 1.38833 1.42968 1.48495 1.52743 1.53145 1.72572 5.06327 5.11306 5.16283 5.89382 5.90158 5.91886 7.39310 8.67581 22.21936 22.27828 22.46992 22.48358 22.52320 22.52960 22.53981 22.57903 22.59786 22.62574 22.65156 22.66882 22.73007 22.74561 31.32033 41.40370 41.42652 41.43416 41.53387 191.64064 217.54740 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 33 Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.041151 0.896139 -0.534696 -0.535532 -0.195023 -0.193415 0.026394 -0.567030 -0.600168 -0.103472 0.619656 -0.163575 -0.221343 -0.417077 -0.360050 -0.347634 -0.338722 0.394135 -0.229124 -0.225549 -0.235983 0.285254 0.328365 0.330507 0.307246 0.304437 0.257952 0.245184 0.298239 0.299160 0.240939 0.235279 0.240656 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 17 18 19 20 21 Cl S O O O O N C C C C C C C C C C C C C C -0.041151 0.896139 -0.534696 -0.535532 -0.195023 -0.193415 0.026394 0.046590 -0.269661 -0.103472 0.619656 0.143671 0.083094 -0.159125 -0.114865 -0.049395 -0.039562 0.394135 0.011815 0.009730 0.004673 0.00000 -4.64508534e-01 1.17030087e+00 -6.07792559e-01 2.50503380e+02 2.72840142e+01 2.11444320e+02 -1.09748234e+01 2.37750895e+01 1.58851142e+02 -7.7289 -6.1518 -1.6272 -0.0010 -0.0008 0.0006 12.4092 23.1878 36.9436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6450 23.0184 36.9245 51.6032 57.9420 70.0994 95.7979 104.5243 123.1728 129.2607 179.8617 191.0310 203.3897 209.6761 230.8128 272.4451 275.3133 341.5234 361.2878 387.1935 400.0941 410.1265 429.0847 465.3123 483.7207 505.2034 509.3343 548.3331 563.7987 612.2949 612.8318 653.4809 661.7141 679.2871 701.4812 733.7696 758.6795 779.5270 783.7657 790.1325 852.4169 855.1527 873.4626 916.4122 925.2394 933.7133 979.6605 989.6078 992.1240 993.2558 1002.3067 1002.8099 1022.1031 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