Gaussian 09 GINC-KIMIK2035 CBGUSER 000292132 EM64L-G09RevD.01 10-Apr-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 291.27100959999984 0 1 AuxInfo=1/0/N:15,9,10,12,13,14,16,17,11,18,8,7,19,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:37SSFFFNCCCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s11;s11;s12;s13;s14;s16s17;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3861.inp" -scrdir="/scratch/" chk=000292132.chk nprocshared=4 mem=7GB #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 000292132 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 32 32 19 19 19 14 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 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 0 0 1 1 1 2 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 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 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 R35 R36 R37 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 2 8 37 19 19 19 7 12 21 8 9 10 11 20 22 23 24 25 26 27 13 14 15 28 29 16 30 17 31 32 33 34 18 35 18 36 19 2.0565 1.8125 1.3496 1.3437 1.3459 1.3451 1.4913 1.4951 1.0259 1.5778 1.5399 1.5369 1.4973 1.1237 1.0932 1.0993 1.0959 1.0953 1.1006 1.0953 1.4067 1.4045 1.5271 1.1149 1.1147 1.3956 1.0895 1.395 1.0921 1.0957 1.0989 1.0961 1.4008 1.0916 1.4034 1.0924 1.5012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 2 1 7 7 12 6 6 6 8 8 9 1 1 1 7 7 11 7 7 7 22 22 23 7 7 7 25 25 26 8 8 13 6 6 6 15 15 28 11 11 16 11 11 17 12 12 12 32 32 33 13 13 18 14 14 18 16 16 17 3 3 3 4 4 5 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 37 12 21 21 8 9 10 9 10 10 7 11 20 11 20 20 22 23 24 23 24 24 25 26 27 26 27 27 13 14 14 15 28 29 28 29 29 16 30 30 17 31 31 32 33 34 33 34 34 18 35 35 18 36 36 17 19 19 4 5 18 5 18 18 105.3563 102.0631 116.1007 111.3126 110.8005 111.6719 109.0719 106.7853 107.9073 111.7865 109.587 107.4112 109.4873 108.7533 114.6729 106.6067 109.7281 112.9573 110.1791 111.4752 107.0654 107.5255 107.3775 113.7051 110.0612 111.6521 106.2037 107.8749 106.9862 118.8189 122.1483 119.0325 111.0596 106.671 112.566 109.8945 109.7249 106.7728 120.7209 120.0882 119.1906 120.4174 120.488 119.0905 112.2807 111.317 110.9954 107.3432 107.5648 107.0907 119.8251 119.165 121.0098 120.1474 119.4499 120.4026 119.8556 121.3905 118.7537 103.3332 103.3953 116.4942 103.6104 114.127 114.3035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 8 2 2 2 12 12 12 21 21 21 7 7 7 21 21 21 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 1 1 7 7 20 20 8 8 14 14 8 8 13 13 6 6 6 28 28 28 29 29 29 11 11 30 30 11 11 31 31 13 13 35 35 14 14 36 36 16 16 16 17 17 17 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 2 8 8 8 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 37 7 11 20 8 9 10 8 9 10 15 28 29 15 28 29 1 11 20 1 11 20 1 11 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 14 13 14 13 14 16 30 16 30 17 31 17 31 32 33 34 32 33 34 32 33 34 18 35 18 35 18 36 18 36 17 19 17 19 16 19 16 19 3 4 5 3 4 5 -89.5753 157.5184 -77.3792 42.5077 -60.295 58.8793 177.2242 67.7008 -173.125 -54.7801 152.5142 -87.753 29.0331 24.2673 144.0001 -99.2139 -63.8016 174.274 52.6297 176.3363 54.4119 -67.2324 55.7684 -66.156 172.1997 -69.5848 50.0997 169.2118 51.905 171.5896 -69.2984 173.8416 -66.4738 52.6382 62.5831 -56.4159 -175.0746 -59.8259 -178.8249 62.5164 -179.4093 61.5917 -57.067 137.0182 -42.786 -102.1941 78.0017 17.7306 -162.0736 179.9896 -0.2053 -0.2 179.6051 179.959 0.6961 0.1553 -179.1077 -64.8438 55.5337 174.7205 177.364 -62.2586 56.9283 60.2493 -179.3733 -60.1864 -0.0192 179.8754 -179.826 0.0685 0.1078 -179.7564 179.3809 -0.4832 0.2841 -179.8468 -179.6085 0.2606 -0.329 179.7985 179.5339 -0.3387 0.3612 120.7319 -120.244 -179.7682 -59.3976 59.6265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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 37 37 37 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= 61876 LenC2= 10781 LenP2D= 33572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.52D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00106 0.00221 0.00254 0.00313 0.00374 0.00393 0.00496 0.00718 0.01348 0.01593 0.01624 0.01766 0.01885 0.02066 0.02084 0.02091 0.02156 0.02172 0.02271 0.04247 0.04315 0.04600 0.05268 0.05349 0.05496 0.05518 0.05570 0.05602 0.05647 0.05676 0.05953 0.06812 0.08186 0.08866 0.10266 0.10773 0.11013 0.12471 0.12728 0.15090 0.15199 0.15558 0.15768 0.15945 0.15968 0.15996 0.16009 0.16011 0.16033 0.16043 0.16046 0.16082 0.16190 0.16527 0.16949 0.17737 0.19234 0.20494 0.21587 0.21723 0.22068 0.22532 0.23061 0.24136 0.24657 0.25012 0.25266 0.25618 0.25990 0.26415 0.28507 0.29431 0.29561 0.29807 0.31368 0.32009 0.32326 0.32881 0.33365 0.33598 0.33781 0.33878 0.34085 0.34128 0.34187 0.34256 0.34301 0.34445 0.34525 0.34616 0.34752 0.34867 0.34984 0.36154 0.41232 0.41722 0.43302 0.44176 0.45306 0.45468 0.46800 0.46830 0.51147 0.54493 RFO step: Lambda=-3.44476284D-09. 1 2 3 0.00215567 0.00000707 0.00000000 0.00000670 0.00000003 0.00000003 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 R35 R36 R37 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 A58 A59 A60 A61 A62 A63 A64 A65 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 D83 D84 D85 D86 D87 D88 4.31037 3.62991 2.63058 2.67892 2.67821 2.69851 2.80114 2.79302 1.94644 3.03446 2.92968 2.92424 2.86494 2.08638 2.08832 2.08606 2.08348 2.09403 2.08530 2.08342 2.68435 2.68488 2.90960 2.08890 2.11626 2.66192 2.07101 2.65830 2.06830 2.09179 2.08579 2.08768 2.67152 2.06799 2.67520 2.06821 2.83223 1.75272 1.67737 2.09454 1.93387 1.93504 1.94802 1.91095 1.86734 1.88973 1.94184 1.90562 1.88288 1.94869 1.82040 2.03561 1.85782 1.90425 1.96442 1.89206 1.93611 1.88905 1.87995 1.90093 1.94848 1.90102 1.94417 1.88006 1.89174 1.89665 2.07998 2.13964 2.06341 1.91908 1.89898 1.97817 1.90604 1.89667 1.86318 2.11643 2.08529 2.08145 2.11214 2.08514 2.08524 1.93948 1.92475 1.93413 1.88543 1.88061 1.89791 2.08711 2.10070 2.09537 2.09204 2.09859 2.09256 2.09510 2.09348 2.09348 1.86156 1.83939 1.96950 1.83992 1.96976 1.97272 -1.65179 2.54545 -1.47914 0.57486 -1.04446 1.04761 3.11067 1.24650 -2.94462 -0.88156 -3.10496 -1.01819 1.05163 0.88778 2.97455 -1.23882 -1.08236 2.99216 0.86300 3.09630 0.88764 -1.24152 1.00214 -1.20653 2.94750 -1.19812 0.89084 2.97726 0.92932 3.01828 -1.17849 3.04601 -1.14821 0.93820 1.05757 -1.01630 -3.10807 -1.07436 3.13495 1.04318 3.12410 1.05023 -1.04154 2.37585 -0.78532 -1.73171 1.39031 0.37295 -2.78821 3.10982 -0.03809 -0.01306 3.12222 -3.10823 0.07290 0.01397 -3.08809 -1.07487 1.01542 3.11788 3.12585 -1.06704 1.03542 1.09954 -3.09335 -0.99089 -0.00007 -3.13933 -3.13536 0.00856 -0.00178 3.13902 3.10027 -0.04211 0.01262 3.10337 -3.13130 -0.04054 -0.01173 -3.10248 3.13065 0.03990 0.54258 2.65460 -1.54256 -2.64981 -0.53778 1.54824 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00014 0.00017 0.00016 0.00015 0.00017 0.00015 0.00013 0.00016 0.00004 0.00006 -0.00003 -0.00001 -0.00005 -0.00002 0.00000 0.00004 -0.00002 0.00004 -0.00004 0.00002 0.00003 -0.00002 0.00000 -0.00006 0.00182 0.00175 0.00190 0.00187 0.00181 0.00196 -0.00002 -0.00005 0.00001 0.00023 -0.00018 -0.00003 -0.00003 0.00001 0.00001 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00005 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00006 0.00000 -0.00006 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00030 0.00028 -0.00002 -0.00018 -0.00015 0.00021 0.00013 -0.00001 -0.00008 -0.00014 -0.00015 -0.00009 0.00017 0.00012 0.00015 0.00011 0.00005 0.00009 -0.00017 -0.00017 -0.00017 -0.00012 -0.00012 -0.00011 0.00007 0.00008 0.00010 0.00013 0.00013 0.00016 0.00011 0.00011 0.00014 -0.00014 -0.00015 -0.00015 -0.00017 -0.00018 -0.00018 -0.00017 -0.00018 -0.00017 0.00004 0.00004 0.00005 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 0.00027 0.00026 0.00024 0.00023 0.00018 0.00017 -0.00001 0.00010 0.00000 0.00011 -0.00004 -0.00008 -0.00005 -0.00009 0.00010 0.00010 0.00011 0.00011 0.00010 0.00012 0.00008 0.00008 0.00009 0.00006 0.00010 -0.00004 -0.00001 0.00003 -0.00001 0.00007 0.00003 -0.00009 -0.00020 -0.00012 -0.00023 0.00004 0.00017 0.00008 0.00021 0.00667 0.00664 0.00701 0.00654 0.00651 0.00689 4.31035 3.62985 2.63059 2.67914 2.67803 2.69848 2.80111 2.79303 1.94645 3.03452 2.92965 2.92425 2.86496 2.08638 2.08833 2.08606 2.08348 2.09403 2.08530 2.08342 2.68438 2.68485 2.90961 2.08890 2.11625 2.66189 2.07101 2.65834 2.06829 2.09179 2.08579 2.08768 2.67157 2.06801 2.67515 2.06819 2.83225 1.75274 1.67737 2.09452 1.93386 1.93502 1.94803 1.91092 1.86736 1.88969 1.94184 1.90566 1.88285 1.94870 1.82046 2.03562 1.85776 1.90427 1.96442 1.89207 1.93611 1.88903 1.87995 1.90093 1.94849 1.90102 1.94417 1.88006 1.89174 1.89665 2.07998 2.13964 2.06340 1.91908 1.89898 1.97816 1.90605 1.89669 1.86320 2.11643 2.08528 2.08146 2.11215 2.08514 2.08523 1.93947 1.92475 1.93414 1.88543 1.88061 1.89791 2.08711 2.10067 2.09540 2.09203 2.09864 2.09252 2.09511 2.09319 2.09377 1.86154 1.83922 1.96935 1.84014 1.96990 1.97271 -1.65187 2.54530 -1.47930 0.57476 -1.04428 1.04773 3.11082 1.24661 -2.94457 -0.88147 -3.10513 -1.01836 1.05145 0.88766 2.97443 -1.23893 -1.08229 2.99224 0.86310 3.09643 0.88777 -1.24137 1.00225 -1.20641 2.94764 -1.19827 0.89069 2.97711 0.92914 3.01810 -1.17866 3.04584 -1.14839 0.93803 1.05762 -1.01626 -3.10802 -1.07435 3.13496 1.04320 3.12414 1.05026 -1.04150 2.37612 -0.78506 -1.73147 1.39054 0.37313 -2.78805 3.10981 -0.03799 -0.01305 3.12233 -3.10827 0.07282 0.01392 -3.08818 -1.07477 1.01552 3.11799 3.12596 -1.06694 1.03553 1.09963 -3.09327 -0.99080 -0.00001 -3.13924 -3.13540 0.00855 -0.00175 3.13902 3.10034 -0.04208 0.01253 3.10317 -3.13141 -0.04077 -0.01169 -3.10231 3.13073 0.04011 0.54924 2.66124 -1.53555 -2.64326 -0.53127 1.55513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.016951 0.002156 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.819932e-08 Optimization completed on the basis of negligible forces. -- 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 R35 R36 R37 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 2 8 37 19 19 19 7 12 21 8 9 10 11 20 22 23 24 25 26 27 13 14 15 28 29 16 30 17 31 32 33 34 18 35 18 36 19 2.2809 1.9209 1.392 1.4176 1.4172 1.428 1.4823 1.478 1.03 1.6058 1.5503 1.5474 1.5161 1.1041 1.1051 1.1039 1.1025 1.1081 1.1035 1.1025 1.4205 1.4208 1.5397 1.1054 1.1199 1.4086 1.0959 1.4067 1.0945 1.1069 1.1038 1.1048 1.4137 1.0943 1.4157 1.0945 1.4988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 2 1 7 7 12 6 6 6 8 8 9 1 1 1 7 7 11 7 7 7 22 22 23 7 7 7 25 25 26 8 8 13 6 6 6 15 15 28 11 11 16 11 11 17 12 12 12 32 32 33 13 13 18 14 14 18 16 16 17 3 3 3 4 4 5 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 37 12 21 21 8 9 10 9 10 10 7 11 20 11 20 20 22 23 24 23 24 24 25 26 27 26 27 27 13 14 14 15 28 29 28 29 29 16 30 30 17 31 31 32 33 34 33 34 34 18 35 35 18 36 36 17 19 19 4 5 18 5 18 18 100.4232 96.1065 120.0083 110.8028 110.8698 111.6132 109.4892 106.9905 108.2736 111.2591 109.1842 107.8811 111.6515 104.3015 116.6321 106.4453 109.1057 112.5531 108.4068 110.931 108.2343 107.7131 108.9155 111.6398 108.9202 111.393 107.7196 108.3885 108.6699 119.1742 122.5921 118.2245 109.9554 108.8037 113.3411 109.2081 108.6715 106.7526 121.2626 119.4784 119.258 121.0165 119.4695 119.4756 111.1238 110.28 110.8177 108.0271 107.7509 108.7422 119.5828 120.3612 120.0559 119.8649 120.2404 119.8947 120.0404 119.9478 119.9477 106.6595 105.3896 112.8438 105.4199 112.859 113.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 8 2 2 2 12 12 12 21 21 21 7 7 7 21 21 21 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 1 1 7 7 20 20 8 8 14 14 8 8 13 13 6 6 6 28 28 28 29 29 29 11 11 30 30 11 11 31 31 13 13 35 35 14 14 36 36 16 16 16 17 17 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 2 8 8 8 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 37 7 11 20 8 9 10 8 9 10 15 28 29 15 28 29 1 11 20 1 11 20 1 11 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 14 13 14 13 14 16 30 16 30 17 31 17 31 32 33 34 32 33 34 32 33 34 18 35 18 35 18 36 18 36 17 19 17 19 16 19 16 19 3 4 5 3 4 -94.6405 145.8433 -84.7487 32.9368 -59.8429 60.0236 178.2284 71.419 -168.7144 -50.5097 -177.901 -58.3379 60.2537 50.8662 170.4293 -70.9792 -62.0147 171.438 49.4462 177.4051 50.8578 -71.134 57.4185 -69.1289 168.8793 -68.6473 51.0416 170.5845 53.246 172.9349 -67.5222 174.5234 -65.7877 53.7552 60.5945 -58.2298 -178.0792 -61.5564 179.6193 59.77 178.9979 60.1737 -59.6757 136.126 -44.9954 -99.2196 79.659 21.3686 -159.7527 178.1796 -2.1823 -0.7481 178.89 -178.0884 4.1767 0.8004 -176.9345 -61.5857 58.1794 178.6413 179.098 -61.1369 59.3249 62.9991 -177.2357 -56.7739 -0.0041 -179.8706 -179.643 0.4905 -0.1021 179.8527 177.6327 -2.4126 0.723 177.8102 -179.4101 -2.3229 -0.6718 -177.7589 179.3733 2.2861 31.0873 152.0974 -88.3823 -151.8228 -30.8128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 291.27100959999984 AuxInfo=1/0/N:15,9,10,12,13,14,16,17,11,18,8,7,19,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:37SSFFFNCCCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s11;s11;s12;s13;s14;s16s17;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056490 0.000000 7.548144 7.625430 0.000000 7.346380 7.882350 2.109727 0.000000 7.011742 7.029716 2.110072 2.114893 0.000000 3.150953 4.734718 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2.528177 4.033755 3.361676 6.832601 5.624417 4.709527 5.097201 6.371982 3.455917 6.959811 2.177179 3.918222 8.482497 1.094334 3.442666 2.178491 2.733058 4.694005 7.455094 4.758785 6.066509 4.475522 7.010549 7.145506 5.845696 6.652088 6.543677 2.497428 5.011945 8.958795 9.024208 8.807496 0.000000 5.206861 6.242795 4.031717 2.524469 3.365270 6.887328 5.483343 4.748227 5.724696 5.134666 3.451868 7.797250 3.912297 2.174263 9.199109 3.441366 1.094452 2.178609 2.732178 5.564682 7.062883 6.210383 6.564274 4.933793 5.350715 5.990283 4.198453 7.947312 7.602371 5.008148 2.496791 9.303533 9.590453 9.946660 4.345430 0.000000 2.795717 1.392045 9.225636 9.347341 8.595476 4.436283 4.717525 3.690138 5.850480 5.611528 4.684023 4.164486 5.280088 5.510186 4.714265 6.480453 6.668030 7.095434 8.456904 3.213246 4.106809 5.678163 6.602555 6.444381 5.245085 6.439429 6.170328 5.001941 3.237548 5.069205 5.470412 4.275915 5.725965 4.976772 7.125954 7.428599 0.000000 0.5228798 0.1402598 0.1270862 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 61876 LenC2= 10697 LenP2D= 33165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1654.96959801625 -1654.66161850852 0.307979507737 -1655.09574223498 -0.434123726467 -1653.51206900253 1.583673232451 -1655.29600874210 -1.783939739568 -1655.34011817483 -0.044109432734 -1655.35304312730 -0.012924952463 -1655.35483930963 -0.001796182332 -1655.35502626739 -0.000186957762 -1655.35503392570 -0.000007658308 -1655.35527677679 -0.000242851087 -1655.35527702224 -0.000000245455 -1655.35527712928 -0.000000107036 -1655.35527734967 -0.000000220398 -1655.35527737037 -0.000000020696 -1655.35527737102 -0.000000000650 -1655.35527737113 -0.000000000108 -1655.35527737115 -0.000000000024 -1655.35527737116 -0.000000000009 -1655.35527737 19 1.650433355308e+03 -7.497914710569e+03 2.396027144099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07570211e+00 2.07184114e-01 -5.62604743e-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 34 35 36 37 16 16 9 9 9 7 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 1 1 1 1 1 1 -0.030696553 0.012725186 0.058254507 0.033821574 -0.047177399 -0.034374518 0.008747165 0.022624100 -0.067979787 0.007979339 0.049634282 0.055726600 0.021944221 -0.069441073 0.017872292 0.002816762 -0.000261588 -0.011724933 -0.010565766 0.006572650 0.003911324 0.002472524 0.016682824 -0.018814754 -0.000461331 0.005987495 0.003500949 0.001040247 0.007339576 0.005666774 -0.002902189 0.002895476 -0.009824550 -0.000247554 0.012313335 0.007686398 -0.001462551 0.000323462 -0.001628313 0.001913056 -0.001361870 0.008789639 -0.003671006 0.001970008 -0.000617783 0.006521828 0.004029331 -0.008956298 0.004432725 -0.001368455 0.008930659 0.007174211 0.001974565 -0.003962475 -0.035691418 -0.003304567 -0.003932202 0.005204076 -0.001030964 0.011185976 0.000497429 -0.003644382 0.002049569 -0.000579913 -0.001839353 -0.007834970 -0.003642844 0.000453992 0.002863626 0.004830743 -0.000575919 0.001016302 -0.002191582 -0.007512396 0.001127614 -0.002431120 0.002596418 -0.002369164 0.004800770 0.000457118 0.000079212 0.000100242 -0.005146935 -0.002935289 -0.001958335 -0.000898839 -0.000602279 -0.002955769 0.000128384 -0.003035234 -0.000581371 -0.001861341 -0.000517856 0.002856673 -0.006684207 0.001540755 -0.001884228 0.002698371 0.003422566 -0.001507155 0.000492048 -0.005617890 0.003381295 0.000386290 -0.000701219 0.001927511 -0.000109868 0.001200607 -0.019031707 -0.000065757 -0.009395858 0.069441073 0.016350082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1655.39587232123 -1655.39600523950 -0.000132918268 -1655.39600495983 0.000000279671 -1655.39603101500 -0.000026055173 -1655.39602959080 0.000001424204 -1655.39603167103 -0.000002080228 -1655.39603165118 0.000000019850 -1655.39603168793 -0.000000036754 -1655.39603168808 -0.000000000149 -1655.39603168818 -0.000000000100 -1655.39603168828 -0.000000000097 -1655.39603169 11 1.648991498319e+03 -7.403543219790e+03 2.349855330373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.118536 -88.118305 -24.301863 -24.301834 -24.294118 -13.989710 -10.149428 -9.965491 -9.954549 -9.947741 -9.942747 -9.935045 -9.933981 -9.930842 -9.928931 -9.926664 -9.896730 -9.895405 -9.894528 -7.718295 -7.717254 -5.742481 -5.742342 -5.737621 -5.736053 -5.725930 -5.725057 -1.183265 -1.110317 -1.101747 -0.842974 -0.811742 -0.761820 -0.722950 -0.718023 -0.702011 -0.672915 -0.659638 -0.637903 -0.629390 -0.589767 -0.575617 -0.561095 -0.553687 -0.515424 -0.511127 -0.509728 -0.505339 -0.453556 -0.449704 -0.430961 -0.429618 -0.417093 -0.410769 -0.402957 -0.399404 -0.389386 -0.385389 -0.384459 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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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 S 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74115 1.22717 0.97999 1.00686 1.08205 0.94936 1.81156 1.78806 1.79177 0.20968 0.21320 0.21327 0.85766 0.55306 0.58929 0.96167 0.40468 0.62132 0.74114 1.22722 0.97880 1.00860 1.09680 0.90792 1.79439 1.80164 1.79674 0.21136 0.21147 0.21200 0.65057 0.72329 0.66248 0.56330 0.83368 0.69095 1.13103 0.86124 1.03021 0.91234 1.39300 1.25075 1.26632 0.48239 0.41636 0.42458 1.13103 0.86124 1.03021 0.91257 1.37073 1.37988 1.15948 0.46886 0.48992 0.36393 1.13104 0.86124 1.03132 0.91302 1.32984 1.19253 1.38170 0.44914 0.38501 0.49183 1.15935 0.83097 0.82876 0.78768 0.95059 1.14597 0.95135 0.16576 0.34112 0.12448 1.17451 0.81399 0.73543 0.46981 0.77957 0.84383 0.88139 -0.02446 0.02027 -0.02037 1.17446 0.81381 0.70129 0.91689 0.87729 0.78304 0.90565 0.16530 0.11223 0.33353 1.17424 0.81424 0.72429 0.71245 0.93249 0.86843 0.91176 0.23365 0.16373 0.20001 1.17424 0.81421 0.72280 0.71613 0.93333 0.92310 0.85593 0.24284 0.22865 0.13020 1.17443 0.81389 0.75825 0.37662 0.89584 0.76720 0.90845 -0.23124 0.16565 -0.26574 1.17432 0.81433 0.73161 0.61817 0.87811 0.93987 0.81206 0.07696 0.20634 0.08887 1.17438 0.81400 0.75189 0.56198 0.91895 0.77731 0.91885 0.11579 0.22794 0.16369 1.17438 0.81397 0.75247 0.55183 0.91582 0.77774 0.92188 0.01537 0.22055 0.17948 1.17425 0.81434 0.72468 0.69072 0.86012 0.92456 0.92257 0.12494 0.22353 0.23501 1.17438 0.81401 0.75257 0.56585 0.92207 0.76689 0.92299 0.07805 0.22421 0.13115 1.17438 0.81400 0.75230 0.57278 0.92988 0.76198 0.92100 0.09712 0.21274 0.12254 1.17428 0.81408 0.75420 0.40507 0.85788 0.84357 0.93261 -0.11456 0.20220 -0.15921 1.17490 0.81369 0.81507 0.36299 0.90769 0.69225 0.67897 0.10936 0.08566 0.10368 0.51133 0.17361 0.50326 0.24226 0.51270 0.27716 0.50765 0.24919 0.51033 0.25400 0.50984 0.27384 0.50781 0.24658 0.51201 0.24903 0.51782 0.25953 0.51526 0.31024 0.51546 0.24360 0.51327 0.22700 0.51024 0.28392 0.50865 0.25720 0.50976 0.27629 0.51208 0.22680 0.51197 0.22762 0.49144 0.39183 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 34 35 36 37 S S F F F N 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 H H H H H H -0.001826 -0.112342 -0.168223 -0.167840 -0.166676 -0.286032 0.326029 -0.783501 -0.735287 -0.741432 0.636640 -0.340640 -0.424777 -0.323503 -0.694709 -0.352180 -0.358715 0.289882 0.255726 0.315060 0.254473 0.210142 0.243160 0.235667 0.216324 0.245608 0.238959 0.222648 0.174497 0.240934 0.259727 0.205841 0.234156 0.213953 0.261120 0.260407 0.116728 0.00000 -2.17125650e+00 2.84067620e-01 -3.74235300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5188 0.7220 -0.9512 5.6465 -142.0465 -135.5146 -120.7783 1.9510 6.5278 0.1874 -9.2667 -2.7348 12.0015 1.9510 6.5278 0.1874 3.3739 126.5129 8.1243 33.9640 -1.0874 -11.2991 45.6132 34.6141 -5.5099 -11.1773 -8147.4949 -2051.8393 -889.8020 -304.3290 65.6952 -357.4569 -3.7274 -43.2596 -64.3028 -1592.1759 -1391.0494 -472.7612 -11.5678 29.3814 -119.3922 0 -1655.3960317 5.144E-9 8.177E-6 -6.8895628,-2.0332526,8.9228154,1.4505463,4.8532241,0.1393191 C01 [X(C13H18F3N1S2)] -2.1712565 0.2840676 -0.3742353 @ 0.000005962 -0.000002236 0.000007393 0.000001070 -0.000001695 0.000018013 -0.000001733 0.000011750 -0.000021878 0.000005668 0.000014574 -0.000004004 -0.000005718 0.000018470 -0.000005975 0.000007352 0.000004583 0.000003111 -0.000004882 -0.000004844 0.000003785 0.000001585 0.000005482 -0.000000730 -0.000006120 -0.000007445 -0.000006155 0.000001734 0.000005143 0.000002695 -0.000000526 0.000000080 -0.000013091 0.000001447 -0.000011192 0.000001602 -0.000006941 -0.000012137 0.000000875 0.000009838 0.000005973 0.000002018 -0.000004381 -0.000008147 0.000010470 0.000004114 -0.000003031 -0.000001520 -0.000003037 0.000000384 0.000004593 -0.000005019 0.000015557 -0.000026426 0.000003717 -0.000029981 -0.000011298 -0.000002546 0.000001170 0.000004964 0.000002069 0.000000149 0.000008446 -0.000004019 -0.000005815 -0.000007352 -0.000001177 0.000001210 -0.000009036 -0.000001102 0.000000539 -0.000006475 0.000005812 0.000010108 0.000003965 0.000002201 0.000008562 -0.000002311 0.000002974 0.000010769 -0.000002141 -0.000003039 -0.000007240 0.000002429 -0.000001356 -0.000006861 0.000009616 -0.000005146 -0.000004701 -0.000001830 0.000005740 0.000010412 0.000001113 0.000000221 -0.000006678 0.000013065 -0.000001882 -0.000006959 0.000006554 -0.000004029 -0.000013603 0.000008704 -0.000005654 -0.000001759 -0.000007546 0.000004446 0.000015658 -0.000004371 0.000002359 -0.000006250 0.000018728 291.27100959999984 AuxInfo=1/0/N:15,9,10,12,13,14,16,17,11,18,8,7,19,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:37SSFFFNCCCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s11;s11;s12;s13;s14;s16s17;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292132 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18F3NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.27100959999984 0 1 AuxInfo=1/0/N:15,9,10,12,13,14,16,17,11,18,8,7,19,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:37SSFFFNCCCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s11;s11;s12;s13;s14;s16s17;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5438.inp" -scrdir="/scratch/" chk=000292132-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 000292132 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 32 32 19 19 19 14 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 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 0 0 1 1 1 2 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 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 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| 0.000155 0.000043 0.117700 0.028007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1749.3003370896 242 552 242 81 81 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 37 37 37 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 0 0 0 0 291.27100959999984 AuxInfo=1/0/N:15,9,10,12,13,14,16,17,11,18,8,7,19,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:37SSFFFNCCCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s11;s11;s12;s13;s14;s16s17;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280946 0.000000 7.783826 8.151180 0.000000 7.420185 8.155163 2.273808 0.000000 7.256818 7.334739 2.263461 2.263620 0.000000 3.223779 4.742648 8.679108 8.701876 8.968623 0.000000 2.856979 4.585963 7.291954 7.235925 7.617385 1.482297 0.000000 1.920864 3.236939 6.542602 6.556598 6.528463 2.555221 1.605768 0.000000 4.251731 5.695022 6.732995 6.993185 7.511007 2.476706 1.550318 2.557955 0.000000 3.190821 5.339583 7.599195 7.092914 7.824883 2.435637 1.547443 2.602883 2.524825 0.000000 2.852560 3.848142 5.076645 5.074622 5.049178 3.930113 2.656966 1.516064 3.027551 3.259755 0.000000 3.914966 4.757938 9.084336 9.433419 9.436926 1.478000 2.563802 3.140014 3.066825 3.842275 4.512650 0.000000 4.053207 4.475142 4.225835 4.835473 4.515792 4.754501 3.569901 2.532952 3.397758 4.428691 1.420497 4.998325 0.000000 3.246289 4.489346 4.838405 4.224431 4.518949 4.800506 3.447237 2.576345 3.921150 3.412300 1.420775 5.651124 2.438308 0.000000 4.895445 5.618748 10.623981 10.931374 10.937328 2.471531 3.871571 4.539529 4.432428 4.873484 5.981519 1.539694 6.523292 7.048452 0.000000 5.194070 5.521781 2.838213 3.691031 3.281990 6.080707 4.797193 3.839739 4.461894 5.422928 2.465537 6.381450 1.408627 2.823894 7.913449 0.000000 4.585808 5.531190 3.692034 2.837977 3.286202 6.113693 4.702522 3.864988 4.870812 4.622033 2.461131 6.904340 2.817855 1.406714 8.351047 2.450800 0.000000 5.411832 5.985165 2.430141 2.430045 2.441282 6.659337 5.260540 4.358981 5.095343 5.498943 2.843770 7.216053 2.439061 2.442581 8.730870 1.413709 1.415655 0.000000 6.841887 7.286215 1.417622 1.417246 1.427991 8.137478 6.721844 5.857377 6.447242 6.874762 4.341983 8.682656 3.811915 3.813795 10.205798 2.521962 2.523628 1.498753 0.000000 2.440580 2.990164 6.830541 7.163615 6.873786 2.682485 2.191174 1.104064 2.839304 3.513588 2.147821 2.696248 2.611710 3.442187 4.117477 4.011803 4.595559 4.822331 6.289148 0.000000 2.855392 4.485010 9.245755 9.082997 9.317933 1.030012 2.083895 2.862034 3.379041 2.568305 4.299538 2.080883 5.306800 4.998440 2.623262 6.627949 6.379298 7.084264 8.571949 3.099746 0.000000 4.577611 5.603970 6.680115 7.278061 7.532842 2.837282 2.222363 2.764596 1.105091 3.508668 3.218863 2.869749 3.191616 4.375014 4.292763 4.307824 5.246364 5.215755 6.542475 2.614699 3.811573 0.000000 5.023000 6.588679 7.574905 7.790787 8.485371 2.633944 2.168605 3.516166 1.103894 2.788004 4.091289 3.250814 4.481206 4.861151 4.353706 5.477809 5.791021 6.056842 7.351428 3.782280 3.546958 1.789758 0.000000 4.590654 6.064033 5.822328 6.014794 6.719833 3.435060 2.200070 2.859358 1.102530 2.726257 2.758110 4.124710 3.025329 3.404833 5.520250 3.816261 4.121432 4.293505 5.559735 3.332296 4.228232 1.782749 1.795338 0.000000 2.725203 4.992079 8.230996 7.550923 8.175603 2.710187 2.210698 2.876650 3.507076 1.108112 3.668824 4.133566 4.990006 3.661347 4.975934 6.005261 4.947192 5.984403 7.362661 3.800436 2.397783 4.390219 3.793975 3.768467 0.000000 4.178260 6.313948 8.303677 7.812295 8.718090 2.647471 2.172476 3.555412 2.746624 1.103494 4.244578 4.053831 5.289705 4.414407 4.877979 6.255226 5.527355 6.352538 7.675428 4.337022 2.840432 3.791261 2.552486 3.031995 1.786042 0.000000 3.576634 5.664729 6.775305 6.104242 7.019525 3.413154 2.203336 2.855961 2.779714 1.102498 2.960056 4.724287 4.104066 2.753033 5.881099 4.862114 3.781232 4.723723 6.012750 3.879097 3.614498 3.782202 3.177451 2.522169 1.792818 1.792235 0.000000 4.694213 5.488104 8.787474 9.333821 9.392276 2.111779 2.822483 3.510791 2.717378 4.187047 4.657006 1.105397 4.885620 5.873542 2.170820 6.198046 7.004206 7.142055 8.552272 3.005961 2.975371 2.260760 2.789108 3.780945 4.722246 4.289377 4.946238 0.000000 3.524133 3.874473 8.795495 9.229542 8.975656 2.179492 2.913236 2.872230 3.523984 4.295496 4.213293 1.119878 4.600704 5.439295 2.174582 6.001948 6.667005 6.905552 8.364742 2.129092 2.564439 3.148771 3.991142 4.462468 4.481848 4.746159 5.069226 1.785962 0.000000 4.352691 4.491161 4.874556 5.797939 5.323858 4.608312 3.669324 2.724369 3.344113 4.828548 2.179686 4.530365 1.095930 3.433877 6.030094 2.166631 3.913726 3.428941 4.686418 2.360120 5.259381 2.793649 4.387802 3.236715 5.425912 5.602917 4.712554 4.294712 4.055354 0.000000 2.894957 4.493841 5.802428 4.876464 5.318637 4.702581 3.467890 2.795908 4.261784 3.041628 2.178657 5.742168 3.431996 1.094495 7.009371 3.917714 2.166087 3.431629 4.687147 3.807778 4.697410 4.887183 5.078900 3.871664 3.009479 4.057185 2.417320 6.122430 5.607072 4.341478 0.000000 4.599915 5.285316 11.067677 11.214958 11.172206 2.756713 4.180279 4.696068 5.055591 4.993523 6.202749 2.196445 6.905652 7.158001 1.106926 8.309549 8.518747 9.028201 10.522729 4.362773 2.473521 5.039719 5.059900 6.096548 4.846859 5.075177 6.039813 3.100278 2.544380 6.510442 6.981389 0.000000 5.555333 6.558228 11.051229 11.298286 11.502193 2.715513 4.123737 5.111373 4.528424 4.916725 6.509565 2.183349 7.088780 7.495620 1.103753 8.442008 8.785287 9.204820 10.665958 4.844118 2.918322 4.527321 4.179241 5.615202 5.090778 4.671507 5.949961 2.518668 3.097381 6.647451 7.409421 1.788785 0.000000 5.647516 6.001265 11.072213 11.565686 11.424401 3.435471 4.728748 5.224084 5.114228 5.868406 6.610172 2.190931 6.970414 7.784050 1.104753 8.349845 9.040952 9.290977 10.741409 4.605257 3.660901 4.758503 5.066247 6.201246 6.012722 5.904346 6.831934 2.515495 2.497848 6.329847 7.842432 1.786456 1.795089 0.000000 6.134641 6.226189 2.528178 4.033755 3.361676 6.832601 5.624418 4.709527 5.097202 6.371982 3.455917 6.959812 2.177179 3.918222 8.482497 1.094334 3.442666 2.178491 2.733058 4.694005 7.455094 4.758785 6.066509 4.475523 7.010550 7.145506 5.845697 6.652089 6.543677 2.497428 5.011946 8.958795 9.024208 8.807496 0.000000 5.206861 6.242795 4.031717 2.524470 3.365271 6.887327 5.483343 4.748227 5.724696 5.134666 3.451867 7.797250 3.912297 2.174263 9.199108 3.441366 1.094451 2.178609 2.732178 5.564682 7.062883 6.210383 6.564274 4.933793 5.350715 5.990282 4.198452 7.947312 7.602371 5.008148 2.496791 9.303533 9.590452 9.946660 4.345431 0.000000 2.795717 1.392045 9.225637 9.347341 8.595476 4.436283 4.717526 3.690139 5.850480 5.611528 4.684024 4.164487 5.280088 5.510186 4.714266 6.480453 6.668031 7.095434 8.456904 3.213247 4.106810 5.678163 6.602555 6.444381 5.245086 6.439429 6.170328 5.001942 3.237548 5.069205 5.470412 4.275916 5.725965 4.976773 7.125954 7.428599 0.000000 C13H18F3NS2 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 0 0 0 0 291.27100959999984 AuxInfo=1/0/N:15,9,10,12,13,14,16,17,11,18,8,7,19,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:37SSFFFNCCCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s11;s11;s12;s13;s14;s16s17;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5228797 0.1402598 0.1270862 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= 61876 LenC2= 10697 LenP2D= 33165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1655.00896204868 -1654.70478762433 0.304174424357 -1655.14415592636 -0.439368302038 -1653.68254153018 1.461614396181 -1655.35445769413 -1.671916163951 -1655.37479324530 -0.020335551160 -1655.39433243910 -0.019539193808 -1655.39604928327 -0.001716844166 -1655.39619226174 -0.000142978465 -1655.39620070952 -0.000008447783 -1655.39620279775 -0.000002088235 -1655.39608536582 0.000117431932 -1655.39608559957 -0.000000233744 -1655.39608561542 -0.000000015859 -1655.39608584909 -0.000000233668 -1655.39608586494 -0.000000015847 -1655.39608586540 -0.000000000465 -1655.39608586538 0.000000000028 -1655.39608586537 0.000000000002 -1655.39608587 19 1.648991250882e+03 -7.403542899229e+03 2.349855225392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 Requested convergence on RMS density matrix=1.00D-08 within 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468267. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.46D+02 1.24D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 8.79D+01 2.05D+00. 111 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.37D-01 1.08D-01. 111 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.12D-04 3.34D-03. 72 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.40D-08 2.28D-05. 9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.31D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.12D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 528 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.006 3.920 168.524 -3.550 -5.913 161.893 400.806 5.784 299.151 5.211 -20.701 347.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3056.400S 2018-04-10T10:30:20.000+02:00 -88.11856 -88.11832 -24.30187 -24.30183 -24.29411 -13.98971 -10.14942 -9.96549 -9.95455 -9.94773 -9.94274 -9.93504 -9.93396 -9.93085 -9.92892 -9.92665 -9.89673 -9.89540 -9.89453 -7.71831 -7.71728 -5.74250 -5.74235 -5.73763 -5.73608 -5.72594 -5.72508 -1.18326 -1.11032 -1.10174 -0.84298 -0.81173 -0.76182 -0.72295 -0.71803 -0.70200 -0.67291 -0.65964 -0.63790 -0.62939 -0.58977 -0.57561 -0.56110 -0.55368 -0.51542 -0.51112 -0.50972 -0.50534 -0.45356 -0.44970 -0.43096 -0.42962 -0.41709 -0.41077 -0.40296 -0.39940 -0.38939 -0.38539 -0.38445 -0.37085 -0.36366 -0.36220 -0.36002 -0.35406 -0.34698 -0.34163 -0.34094 -0.33893 -0.33470 -0.32842 -0.32524 -0.32368 -0.31263 -0.31194 -0.30896 -0.29045 -0.25400 -0.25126 -0.23092 -0.22239 -0.18110 -0.12058 -0.08148 -0.06097 -0.01010 -0.00622 0.03403 0.04195 0.04541 0.06363 0.07189 0.07911 0.08843 0.09878 0.10252 0.10794 0.11564 0.12291 0.12571 0.13159 0.13633 0.14370 0.14814 0.15162 0.15809 0.16386 0.16927 0.17501 0.17741 0.18016 0.19051 0.19502 0.20328 0.20614 0.21805 0.22773 0.23210 0.24912 0.25247 0.26438 0.26666 0.27653 0.28475 0.29242 0.29855 0.30209 0.31101 0.31492 0.32007 0.32967 0.34171 0.34832 0.35627 0.36241 0.36422 0.36973 0.37720 0.38413 0.39566 0.40223 0.40666 0.41284 0.41536 0.43097 0.43565 0.44501 0.45693 0.47759 0.48556 0.48984 0.49776 0.50553 0.52151 0.54172 0.56022 0.56838 0.57266 0.58542 0.60674 0.61383 0.62726 0.64272 0.65181 0.66075 0.68273 0.68924 0.70825 0.73682 0.75233 0.77074 0.77819 0.78344 0.78812 0.81580 0.83887 0.86528 0.88164 0.89047 0.90429 0.92315 0.93608 0.94037 0.95177 0.96706 0.97670 0.98725 1.01567 1.02996 1.03496 1.04525 1.05322 1.06864 1.07499 1.07890 1.09194 1.11501 1.12917 1.13346 1.13811 1.14960 1.18592 1.19477 1.20762 1.22936 1.24168 1.26550 1.29426 1.32384 1.36068 1.39818 1.47674 1.53878 1.80240 1.84510 2.17595 5.05193 5.10038 5.10394 5.13653 5.15061 5.22473 7.22728 7.38806 22.25458 22.40701 22.48472 22.53299 22.55437 22.56887 22.61640 22.62857 22.64102 22.65136 22.68669 22.71487 22.76790 31.52628 52.91316 52.93178 53.06099 191.43491 191.61667 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 34 35 36 37 S S F F F N 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 H H H H H H -0.001763 -0.112289 -0.168224 -0.167828 -0.166655 -0.286065 0.326182 -0.783836 -0.735279 -0.741431 0.636637 -0.340624 -0.424762 -0.323615 -0.694712 -0.352233 -0.358606 0.289952 0.255638 0.315149 0.254478 0.210154 0.243152 0.235684 0.216329 0.245608 0.238968 0.222636 0.174525 0.240931 0.259767 0.205842 0.234144 0.213954 0.261119 0.260363 0.116710 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 S S F F F N C C C C C C C C C C C C C -0.001763 0.004420 -0.168224 -0.167828 -0.166655 -0.031587 0.326182 -0.468688 -0.046290 -0.040526 0.636637 0.056537 -0.183831 -0.063848 -0.040772 -0.091114 -0.098242 0.289952 0.255638 0.00000 2.12708466e+00 -4.98810584e-01 -4.03787117e-01 2.51006049e+02 3.91976643e+00 1.68523559e+02 -3.55000362e+00 -5.91347314e+00 1.61892932e+02 -12.1149 -3.3318 0.0009 0.0012 0.0024 2.5473 7.0663 16.9852 24.1618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0233 16.8353 23.4959 38.2440 51.6185 58.3026 78.2814 108.0873 116.8968 132.0243 173.9505 177.9779 194.0717 217.9092 235.0098 238.6770 253.4606 257.8847 280.3923 296.0948 304.0178 337.8752 358.5210 371.0429 381.0871 405.9091 419.5326 430.5346 457.5268 478.2594 514.9487 524.9282 574.0961 610.7804 622.4829 629.5239 698.3829 708.4701 733.1243 750.0786 766.4580 810.9315 833.9419 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