Gaussian 09 GINC-KIMIK2030 CBGUSER 000178865 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 355.6672999999997 0 1 AuxInfo=1/0/N:25,26,23,19,20,24,22,13,14,21,17,10,16,12,9,11,8,15,18,1,7,6,4,5,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:41ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s7s9;s6;s10;s10;s2s4s9;s1s12;s12;s3s5s11;s13;s14;s16;s17;s19s20;s21s22;s2;s3;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25960.inp" -scrdir="/scratch/" chk=000178865.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178865 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 35 16 16 16 16 14 14 12 12 12 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 0 2 2 0 0 0 0 0 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 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 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 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 16 17 17 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 16 15 25 18 26 15 18 7 8 12 11 9 10 11 15 13 14 18 16 17 19 27 20 28 21 22 29 23 30 23 31 24 32 24 33 34 35 36 37 38 39 40 41 1.729 1.3758 1.4317 1.375 1.4316 1.2499 1.2485 1.3439 1.3665 1.3959 1.3358 1.3762 1.4427 1.4077 1.434 1.3947 1.3948 1.436 1.3895 1.3901 1.395 1.087 1.3948 1.0875 1.3949 1.3949 1.0871 1.3948 1.0861 1.395 1.0861 1.395 1.087 1.3948 1.086 1.0861 1.0861 1.0937 1.0931 1.0938 1.094 1.0939 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 15 18 7 7 8 6 6 6 9 8 8 11 8 8 13 7 7 9 6 6 16 10 10 19 10 10 20 2 2 4 1 1 12 12 12 22 3 3 5 13 13 23 14 14 23 16 16 24 17 17 24 19 19 20 21 21 22 2 2 2 36 36 37 3 3 3 39 39 40 2 3 6 6 6 7 8 8 8 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 8 12 12 11 9 10 10 11 15 15 13 14 14 9 18 18 16 17 17 19 27 27 20 28 28 4 9 9 12 21 21 22 29 29 5 11 11 23 30 30 23 31 31 24 32 32 24 33 33 20 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.6585 117.5802 113.9784 119.4518 126.5698 103.1222 105.5703 124.1615 130.2682 104.6254 126.1645 129.2101 120.0369 119.9606 120.0025 112.7037 119.4825 127.8139 121.2185 118.054 120.7275 120.0034 121.0488 118.945 120.0024 120.9058 119.0918 122.4221 112.3669 125.211 122.1227 118.2374 119.6399 119.6286 121.2232 119.1482 122.5819 112.284 125.134 119.9917 120.0051 120.0031 119.9959 120.0098 119.9943 120.0014 120.9417 119.0569 120.007 120.0001 119.9929 120.0042 119.9991 119.9968 119.9957 120.0082 119.9961 110.0759 108.137 110.0946 108.863 110.7106 108.9012 110.0964 110.0965 108.1876 110.6723 108.8672 108.8639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 25 25 15 15 15 26 26 18 18 18 8 12 7 7 12 12 7 7 8 8 6 6 6 6 10 10 6 6 9 9 8 8 15 15 8 8 11 11 8 8 14 14 8 8 13 13 7 7 9 9 6 6 17 17 6 6 16 16 10 10 27 27 10 10 28 28 1 1 12 12 12 12 29 29 13 13 30 30 14 14 31 31 16 16 32 32 17 17 33 33 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 25 25 25 18 18 26 26 26 7 7 8 8 8 8 12 12 12 12 11 11 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 9 36 37 38 5 11 39 40 41 11 11 9 10 9 10 16 17 16 17 9 18 11 15 11 15 13 14 13 14 7 18 7 18 2 4 2 4 19 27 19 27 20 28 20 28 3 5 3 5 1 21 1 21 22 29 22 29 23 30 23 30 23 31 23 31 24 32 24 32 24 33 24 33 20 34 20 34 19 34 19 34 22 35 22 35 21 35 21 35 0.003 -179.9486 -61.1361 -179.9479 61.1832 -0.0049 -179.9458 61.137 -61.1491 179.9959 0.0062 179.9993 -0.0132 179.9696 179.9943 -0.0229 -89.9724 90.0099 90.0198 -89.9979 0.0034 179.9751 0.0138 -179.9847 -179.9675 0.0339 -89.9832 90.0678 89.9951 -89.9539 -0.0112 -179.9801 179.9873 0.0184 -30.0566 149.9934 149.9452 -30.0048 -179.9485 -0.5705 0.0005 179.3785 179.9523 -0.0228 0.0033 -179.9718 -0.019 -179.9581 179.9481 0.0089 -0.0125 179.9862 -179.9943 0.0044 -179.991 0.005 -0.0085 179.9874 -0.0039 179.8615 -179.395 0.4705 -0.0036 -179.9934 179.972 -0.0178 179.9987 -0.0191 0.0 179.9821 0.0084 -179.9796 -179.9877 0.0244 0.0036 179.9634 -179.8618 0.098 0.0001 -179.9597 179.9899 0.0301 -0.0001 179.9791 -179.9826 -0.0034 -0.0041 -179.9833 179.9838 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 246 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 41 41 41 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= 18145 NPrTT= 93255 LenC2= 15599 LenP2D= 48464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.38D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00501 0.00512 0.00690 0.01156 0.01581 0.01717 0.01843 0.01991 0.02036 0.02068 0.02091 0.02112 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02162 0.02169 0.02175 0.02187 0.02201 0.02280 0.02297 0.02413 0.02660 0.03797 0.05097 0.05755 0.07025 0.10025 0.10289 0.10706 0.10779 0.14828 0.15346 0.15938 0.15988 0.15997 0.15999 0.16000 0.16002 0.16010 0.16013 0.16020 0.16048 0.16116 0.16137 0.16167 0.19590 0.21900 0.21969 0.22007 0.22380 0.22861 0.23673 0.24309 0.24492 0.24852 0.24891 0.24978 0.25025 0.25046 0.25176 0.25290 0.25657 0.26037 0.27359 0.28489 0.30909 0.34277 0.34363 0.34372 0.34386 0.34465 0.34633 0.34957 0.35153 0.35167 0.35194 0.35268 0.35268 0.35271 0.35276 0.35484 0.37117 0.38236 0.38657 0.40109 0.40596 0.41833 0.42005 0.42394 0.42555 0.42924 0.43546 0.45884 0.46295 0.46450 0.46461 0.46593 0.46672 0.46733 0.46917 0.47705 0.48348 0.49765 0.52292 0.53495 0.56283 0.58847 0.83591 0.84839 RFO step: Lambda=-1.72358090D-08. 1 2 3 0.01192302 0.00012546 0.00000001 0.00008413 0.00000092 0.00000092 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 R38 R39 R40 R41 R42 R43 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 A66 A67 A68 A69 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 D89 D90 3.42895 2.64202 2.80662 2.62743 2.80172 2.36318 2.37352 2.63144 2.65712 2.71494 2.58270 2.66172 2.79227 2.71210 2.81289 2.68498 2.68738 2.79868 2.67423 2.67448 2.66578 2.06659 2.66507 2.06935 2.66215 2.66340 2.06764 2.67260 2.07028 2.67227 2.07004 2.66887 2.06676 2.67265 2.06812 2.07047 2.06887 2.08430 2.07669 2.08314 2.08441 2.08474 2.07605 2.00529 2.00684 1.97411 2.05381 2.25472 1.81269 1.83454 2.15308 2.29127 1.85103 2.23893 2.18163 2.10352 2.10232 2.07724 1.95224 2.13642 2.19217 2.13776 2.06704 2.07726 2.09920 2.07899 2.10497 2.10301 2.09401 2.08592 2.14760 1.94999 2.18556 2.10902 2.06380 2.10973 2.10300 2.06249 2.11765 2.15850 1.96035 2.16433 2.10173 2.08669 2.09474 2.09776 2.08869 2.09671 2.08662 2.08673 2.10966 2.09205 2.09108 2.10006 2.08741 2.09835 2.09742 2.09681 2.08456 2.10172 1.92524 1.82844 1.91449 1.94346 1.90845 1.94260 1.92419 1.92472 1.82516 1.90501 1.94288 1.94104 0.04262 -3.09004 -1.10608 3.08387 0.99714 -0.02526 3.11633 1.03746 -1.06739 3.12758 -0.00175 3.10761 0.01200 -3.04023 -3.09276 0.13819 -2.03556 1.05456 1.06779 -2.12528 -0.00941 -3.08111 -0.01662 -2.99967 3.02563 0.04257 -2.40605 0.75112 0.85044 -2.27557 0.01695 3.08596 3.00668 -0.20750 -1.22702 1.92374 2.10086 -1.03157 -3.13074 0.01950 -0.00451 -3.13745 3.13280 0.01553 0.00656 -3.11071 -0.36920 2.77239 2.85220 -0.28939 0.03349 3.13617 -3.05633 0.04634 -3.12425 0.00718 -0.03231 3.09912 -0.00172 -3.13511 3.13110 -0.00229 -0.00238 -3.13556 3.11500 -0.01818 3.07739 -0.04419 -0.02627 3.13534 -0.00141 3.14070 -3.13251 0.00960 0.00595 -3.13835 3.13930 -0.00500 -0.00389 3.14040 3.12925 -0.00965 -0.00822 -3.13539 3.11309 -0.01408 0.02194 -3.13421 -3.12017 0.00686 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 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0.00000 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00011 -0.00006 0.00005 -0.00014 0.00012 0.00005 -0.00004 -0.00128 0.00113 -0.00015 0.00085 -0.00085 0.00084 -0.00079 -0.00004 0.00008 -0.00134 0.00111 0.00013 -0.00007 -0.00006 0.00000 -0.00008 0.00009 0.00008 -0.00010 0.00002 -0.00033 0.00067 -0.00034 0.00002 -0.00007 0.00004 0.00002 -0.00004 0.00002 0.00007 -0.00077 0.00070 0.00004 -0.00003 -0.00001 -0.00007 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00010 -0.00002 -0.00005 -0.00006 -0.00014 0.00007 0.00002 0.00002 -0.00001 0.00004 -0.00348 -0.00354 0.00508 0.00508 0.00509 -0.00066 -0.00112 0.00157 0.00159 0.00150 0.00006 0.00078 0.00007 0.00184 -0.00074 0.00103 -0.00116 -0.00123 -0.00032 -0.00039 -0.00018 0.00192 -0.00017 0.00094 -0.00233 -0.00121 0.00408 0.00328 0.00648 0.00567 0.00023 -0.00208 -0.00064 -0.00295 0.01995 0.01988 0.02116 0.02109 -0.00076 -0.00119 0.00002 -0.00040 0.00058 0.00052 -0.00021 -0.00028 -0.01489 -0.01535 -0.01243 -0.01288 0.00023 0.00009 0.00030 0.00016 -0.00005 -0.00009 -0.00011 -0.00015 0.00015 0.00006 0.00058 0.00049 0.00023 0.00015 0.00030 0.00022 -0.00022 -0.00018 -0.00008 -0.00005 -0.00001 0.00000 0.00003 0.00004 -0.00013 -0.00011 -0.00004 -0.00002 -0.00006 -0.00008 0.00002 0.00000 -0.00004 0.00001 -0.00008 -0.00003 0.00009 0.00003 0.00007 0.00002 3.42902 2.64215 2.80657 2.62761 2.80176 2.36341 2.37322 2.63175 2.65690 2.71492 2.58240 2.66226 2.79252 2.71235 2.81217 2.68487 2.68747 2.79917 2.67421 2.67453 2.66580 2.06642 2.66507 2.06938 2.66216 2.66336 2.06764 2.67259 2.07028 2.67228 2.07004 2.66886 2.06676 2.67267 2.06813 2.07048 2.06887 2.08428 2.07671 2.08317 2.08441 2.08473 2.07606 2.00518 2.00679 1.97416 2.05367 2.25484 1.81274 1.83451 2.15180 2.29240 1.85088 2.23978 2.18078 2.10437 2.10153 2.07719 1.95232 2.13508 2.19328 2.13788 2.06697 2.07720 2.09919 2.07891 2.10506 2.10308 2.09391 2.08594 2.14727 1.95066 2.18522 2.10904 2.06374 2.10977 2.10302 2.06244 2.11767 2.15857 1.95958 2.16503 2.10177 2.08666 2.09473 2.09769 2.08871 2.09676 2.08662 2.08672 2.10968 2.09207 2.09106 2.10005 2.08742 2.09836 2.09740 2.09679 2.08457 2.10174 1.92526 1.82845 1.91459 1.94345 1.90840 1.94254 1.92406 1.92479 1.82518 1.90503 1.94287 1.94107 0.03914 -3.09359 -1.10100 3.08894 1.00223 -0.02592 3.11521 1.03903 -1.06580 3.12908 -0.00168 3.10839 0.01208 -3.03838 -3.09350 0.13922 -2.03672 1.05333 1.06747 -2.12567 -0.00959 -3.07918 -0.01679 -2.99873 3.02330 0.04136 -2.40197 0.75440 0.85692 -2.26989 0.01718 3.08388 3.00603 -0.21045 -1.20707 1.94362 2.12201 -1.01048 -3.13150 0.01832 -0.00448 -3.13785 3.13338 0.01604 0.00634 -3.11100 -0.38409 2.75704 2.83978 -0.30228 0.03372 3.13625 -3.05604 0.04650 -3.12430 0.00709 -0.03242 3.09897 -0.00157 -3.13505 3.13168 -0.00180 -0.00215 -3.13541 3.11530 -0.01796 3.07718 -0.04437 -0.02635 3.13529 -0.00142 3.14071 -3.13248 0.00964 0.00582 -3.13846 3.13926 -0.00502 -0.00395 3.14032 3.12927 -0.00964 -0.00826 -3.13538 3.11301 -0.01411 0.02203 -3.13418 -3.12010 0.00688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.061667 0.011922 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.993828e-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 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 16 17 17 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 16 15 25 18 26 15 18 7 8 12 11 9 10 11 15 13 14 18 16 17 19 27 20 28 21 22 29 23 30 23 31 24 32 24 33 34 35 36 37 38 39 40 41 1.8145 1.3981 1.4852 1.3904 1.4826 1.2505 1.256 1.3925 1.4061 1.4367 1.3667 1.4085 1.4776 1.4352 1.4885 1.4208 1.4221 1.481 1.4151 1.4153 1.4107 1.0936 1.4103 1.0951 1.4087 1.4094 1.0941 1.4143 1.0955 1.4141 1.0954 1.4123 1.0937 1.4143 1.0944 1.0956 1.0948 1.103 1.0989 1.1024 1.103 1.1032 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 15 18 7 7 8 6 6 6 9 8 8 11 8 8 13 7 7 9 6 6 16 10 10 19 10 10 20 2 2 4 1 1 12 12 12 22 3 3 5 13 13 23 14 14 23 16 16 24 17 17 24 19 19 20 21 21 22 2 2 2 36 36 37 3 3 3 39 39 40 2 3 6 6 6 7 8 8 8 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 8 12 12 11 9 10 10 11 15 15 13 14 14 9 18 18 16 17 17 19 27 27 20 28 28 4 9 9 12 21 21 22 29 29 5 11 11 23 30 30 23 31 31 24 32 32 24 33 33 20 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 114.8948 114.9837 113.1082 117.6746 129.1859 103.8593 105.1116 123.3626 131.2801 106.0561 128.2815 124.9981 120.5231 120.4542 119.0169 111.8551 122.4081 125.6019 122.4844 118.4329 119.0183 120.2751 119.1172 120.6058 120.4934 119.9778 119.5143 123.0482 111.7263 125.2233 120.838 118.2473 120.8784 120.4933 118.1717 121.3324 123.673 112.3198 124.0071 120.4203 119.5584 120.0197 120.193 119.6729 120.1324 119.5544 119.5608 120.8747 119.8658 119.8099 120.3243 119.5999 120.2268 120.173 120.1385 119.4363 120.4199 110.308 104.7619 109.6923 111.3523 109.3463 111.3029 110.2481 110.2784 104.5739 109.1489 111.3188 111.2132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 25 25 15 15 15 26 26 18 18 18 8 12 7 7 12 12 7 7 8 8 6 6 6 6 10 10 6 6 9 9 8 8 15 15 8 8 11 11 8 8 14 14 8 8 13 13 7 7 9 9 6 6 17 17 6 6 16 16 10 10 27 27 10 10 28 28 1 1 12 12 12 12 29 29 13 13 30 30 14 14 31 31 16 16 32 32 17 17 33 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 25 25 25 18 18 26 26 26 7 7 8 8 8 8 12 12 12 12 11 11 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 4 9 36 37 38 5 11 39 40 41 11 11 9 10 9 10 16 17 16 17 9 18 11 15 11 15 13 14 13 14 7 18 7 18 2 4 2 4 19 27 19 27 20 28 20 28 3 5 3 5 1 21 1 21 22 29 22 29 23 30 23 30 23 31 23 31 24 32 24 32 24 33 24 33 20 34 20 34 19 34 19 34 22 35 22 35 21 35 21 2.4419 -177.0464 -63.3736 176.6926 57.132 -1.4474 178.5525 59.442 -61.1571 179.1971 -0.1002 178.0532 0.6877 -174.1922 -177.2023 7.9178 -116.6287 60.4218 61.1798 -121.7696 -0.5393 -176.5344 -0.9521 -171.8686 173.3556 2.4392 -137.8567 43.0362 48.7267 -130.3804 0.9712 176.8126 172.2699 -11.8888 -70.303 110.222 120.3702 -59.1048 -179.378 1.1174 -0.2582 -179.7628 179.4962 0.8896 0.3757 -178.2308 -21.1536 158.8463 163.4191 -16.581 1.919 179.6891 -175.1149 2.6551 -179.0061 0.4115 -1.8512 177.5664 -0.0985 -179.6285 179.3986 -0.1314 -0.1365 -179.6544 178.4765 -1.0414 176.3215 -2.5317 -1.5051 179.6418 -0.0808 179.949 -179.4797 0.5501 0.3408 -179.8141 179.8686 -0.2862 -0.2231 179.9316 179.2925 -0.5527 -0.471 -179.6447 178.3668 -0.807 1.2573 -179.5772 -178.7727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 355.6672999999997 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4.267911 5.046791 5.287509 6.469028 5.379563 6.295109 2.831860 6.434837 4.871948 7.863598 2.437602 2.443752 7.539060 6.963950 5.554899 1.412306 1.414304 6.577649 0.000000 6.793450 1.485197 6.468374 2.722212 4.447931 5.844260 5.996041 4.610836 3.751647 4.799958 4.835004 7.133851 4.196022 6.024839 2.430773 7.595038 8.204735 5.090996 5.037844 6.637552 8.963129 9.489979 6.217660 9.824124 0.000000 7.905669 6.360787 1.482606 5.453138 2.729515 5.594864 4.248584 6.011471 4.996037 7.463029 3.743724 6.616225 8.238269 8.291172 5.457201 7.644744 6.851169 2.423334 9.623198 9.669178 8.746839 8.050822 10.273976 8.927564 7.156873 0.000000 3.863858 2.398620 6.692805 4.129196 5.563045 3.959638 4.821905 2.722082 3.075193 2.174134 4.373324 4.775751 1.093592 3.437997 3.066744 4.797853 6.027591 5.470507 2.181009 3.920630 6.025759 7.052274 3.445358 7.046456 3.419250 7.882516 0.000000 4.370976 5.497272 6.537083 5.365764 6.796267 2.884440 4.087381 2.737619 3.940045 2.185805 4.555915 2.771012 3.444840 1.095052 4.834944 3.438391 3.040369 5.973833 3.916739 2.170180 4.151719 3.836329 3.436757 4.316770 6.689971 7.989840 4.345802 0.000000 4.972011 6.780157 4.896576 6.235582 6.240020 2.632912 2.865286 3.748757 4.460138 4.444899 3.981355 2.159238 5.841439 4.141154 5.790385 3.420858 1.094146 5.050794 6.755824 5.358359 3.919160 2.188008 6.558997 3.444804 8.135492 6.277169 6.356162 3.233977 0.000000 5.165978 4.551091 9.061664 5.999412 7.989031 5.843862 6.968099 4.686308 5.350456 3.444933 6.692710 6.262391 2.171400 3.917488 5.212220 6.019430 7.365598 7.878016 1.095543 3.438670 6.899385 8.113347 2.179614 7.897287 5.041856 10.301085 2.507921 5.012277 7.808564 0.000000 5.536411 6.721869 8.937168 6.912809 8.885878 5.162720 6.468536 4.687531 5.884937 3.448398 6.804535 4.889867 3.922462 2.172194 6.414263 4.982422 5.194191 8.227320 3.439315 1.095418 5.317720 5.530452 2.180566 5.576146 7.651867 10.373906 5.016011 2.492105 5.556277 4.347167 0.000000 2.881226 8.047121 8.222193 8.920193 8.875042 4.665295 5.604329 5.381261 6.603323 5.253986 6.668928 3.441567 5.889832 5.054659 7.898120 2.168162 3.918904 7.950561 6.292802 5.519720 1.093680 3.445934 6.124177 2.185410 9.460006 9.591175 6.363925 4.966335 5.012498 7.021517 5.761093 0.000000 5.723281 8.938045 7.142429 8.652703 8.623108 4.621012 5.069606 5.755605 6.734995 6.069796 6.331297 3.441314 7.370697 5.406961 8.107661 3.911610 2.172036 7.414533 7.998376 6.239811 3.442682 1.094403 7.506688 2.181958 10.340237 8.449461 8.027257 4.493805 2.522482 9.040363 6.103869 4.354293 0.000000 5.879417 6.368550 9.992570 7.178889 9.382503 6.303143 7.614060 5.416309 6.429939 3.938741 7.650288 6.311099 3.444168 3.441336 6.571439 6.096099 7.045734 9.007124 2.181919 2.181189 6.601728 7.502641 1.095644 7.286309 6.999964 11.361746 4.351468 4.340623 7.503540 2.513953 2.514707 6.754079 8.257149 0.000000 4.944161 9.441664 8.546302 9.753978 9.715235 5.362702 6.113412 6.363677 7.561409 6.370781 7.379155 3.926623 7.373213 5.764528 8.948569 3.427067 3.438652 8.599568 7.785532 6.286124 2.170934 2.183307 7.295787 1.094798 10.880989 9.898169 8.016216 5.209847 4.357145 8.689200 6.172458 2.511665 2.521203 7.899492 0.000000 7.256505 2.135277 7.033396 2.732467 5.144423 6.165943 6.443102 4.847441 4.128817 4.806875 5.325757 7.412682 4.188262 5.860688 2.745360 7.927137 8.399784 5.691653 4.818500 6.325929 9.255360 9.669224 5.874383 10.048077 1.102964 7.774150 3.630645 6.544684 8.286353 4.815468 7.277575 9.780633 10.474632 6.574742 11.090163 0.000000 6.845628 2.060394 7.206946 3.788465 5.149951 6.391279 6.617756 5.162873 4.447968 5.225716 5.533623 7.601532 4.377086 6.496671 3.311871 7.877988 8.776668 5.819298 5.087342 6.993021 9.219380 10.003788 6.387009 10.198053 1.098937 7.878617 3.460582 7.265795 8.821451 4.880300 8.042973 9.600857 10.914653 7.092806 11.229255 1.818471 0.000000 7.469226 2.127055 6.150917 2.670107 3.964798 6.259263 6.170650 5.152701 4.058631 5.579625 4.890469 7.627621 5.150579 6.802826 2.689943 8.199537 8.630439 4.820539 6.079946 7.529974 9.594945 9.968637 7.219420 10.398344 1.102351 6.633059 4.378223 7.355254 8.458258 6.134065 8.521724 10.146361 10.775685 8.033116 11.475849 1.799243 1.817430 0.000000 8.551408 6.310547 2.132304 5.110022 2.691985 6.084805 4.821846 6.307204 5.164132 7.697788 4.092601 7.214380 8.422248 8.524896 5.354267 8.311511 7.443952 2.709862 9.775711 9.865105 9.466736 8.704659 10.435552 9.641804 6.919477 1.103023 8.057415 8.251462 6.787490 10.426023 10.569879 10.339179 9.081821 11.504693 10.637968 7.457068 7.715630 6.285182 0.000000 7.911756 6.373961 2.132816 5.810691 2.733027 5.961616 4.641209 6.329081 5.276064 7.780001 4.085807 6.992188 8.419189 8.735364 5.681345 7.869829 7.386781 2.722887 9.824219 10.096493 8.995609 8.565094 10.591286 9.308861 7.125581 1.103195 7.939933 8.535703 6.943317 10.420820 10.871061 9.752965 9.048854 11.678856 10.277759 7.867643 7.725205 6.564471 1.797779 0.000000 8.398574 7.344886 2.055416 6.366886 3.794736 6.048705 4.668046 6.655826 5.782237 8.114148 4.440635 6.899301 9.001291 8.821231 6.381331 7.955287 6.938074 3.302051 10.375308 10.220448 8.936154 8.029985 10.932134 8.969882 8.199229 1.098597 8.724365 8.402875 6.308256 11.111617 10.850267 9.806863 8.308300 12.021500 9.877460 8.783696 8.933561 7.704235 1.817876 1.816874 0.000000 0.2344738 0.1640147 0.1128911 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 93255 LenC2= 15408 LenP2D= 47625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 286 287 287 287 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1601.39825524228 -1599.76992025597 1.628334986307 -1601.17002518434 -1.400104928363 -1601.87062163249 -0.700596448158 -1601.87178990606 -0.001168273570 -1601.86873380629 0.003056099777 -1601.88876216231 -0.020028356024 -1601.89045606221 -0.001693899894 -1601.89050215770 -0.000046095491 -1601.89051056190 -0.000008404199 -1601.89068651209 -0.000175950193 -1601.89069165483 -0.000005142744 -1601.89068654485 0.000005109983 -1601.89069286536 -0.000006320510 -1601.89069305669 -0.000000191333 -1601.89069306068 -0.000000003983 -1601.89069306091 -0.000000000236 -1601.89069306102 -0.000000000104 -1601.89069306100 0.000000000016 -1601.89069306 19 1.597139926381e+03 -8.715040378503e+03 3.038178391091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. 2.55428073e+00 8.21725474e-02 -1.49331328e-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 38 39 40 41 17 8 8 8 8 7 7 6 6 6 6 6 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 1 1 1 -0.017662349 0.009019496 0.033356768 0.025329187 -0.007849567 0.012627812 0.024136068 -0.014086782 -0.000989298 -0.003450905 0.008863941 -0.004791296 -0.011297561 0.000824348 0.003321242 0.015194225 0.006530761 0.001214574 -0.003669603 -0.028531735 0.001177425 0.004895955 0.005412098 0.003244145 -0.000847051 0.000321663 0.002833115 0.005504254 -0.001087424 -0.000249522 -0.020484462 -0.003399319 -0.003188214 0.006006291 -0.000858112 -0.006198197 0.002981509 0.001674282 0.013785556 0.001626358 0.000372835 -0.012492033 -0.026817931 0.012354107 -0.009546020 0.017772754 -0.009739700 -0.012092399 0.006922810 -0.003594454 -0.012634276 -0.028621817 0.001123490 0.001157984 0.003106792 0.002511113 0.009066914 0.003735996 0.004175010 -0.009504417 0.009561341 -0.004790720 0.006690225 0.004100813 -0.002203893 -0.012024250 0.009359541 0.009075519 -0.000813901 0.007569967 -0.003992733 -0.000281356 -0.007466950 0.016085067 0.000103581 -0.015714000 -0.005204363 0.000112987 -0.003892116 -0.003345225 0.002955367 -0.003961919 -0.003015476 -0.003886482 -0.005865711 0.002388025 -0.001499303 0.002206858 0.002037323 0.005651765 0.002050941 0.002171839 -0.005693168 0.000052146 -0.000091370 0.005778207 0.002099109 -0.001190876 -0.005417071 0.004936923 0.004666798 -0.000177055 0.005275216 -0.002749302 0.000732297 -0.005510693 0.003116265 -0.005483609 0.006670601 -0.000930910 0.002837898 -0.008025189 0.001042508 0.000104663 -0.006883730 0.003709951 -0.003142319 -0.006800967 0.003696304 0.003429743 0.005877297 -0.004510782 -0.000078080 0.033356768 0.009091000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1601.92447591084 -1601.92492911175 -0.000453200914 -1601.92493267553 -0.000003563780 -1601.92492804445 0.000004631084 -1601.92500184737 -0.000073802925 -1601.92500419506 -0.000002347687 -1601.92500247776 0.000001717302 -1601.92500572807 -0.000003250305 -1601.92500621638 -0.000000488319 -1601.92500622234 -0.000000005960 -1601.92500622261 -0.000000000266 -1601.92500622267 -0.000000000061 -1601.92500622266 0.000000000008 -1601.92500622 13 1.595240756713e+03 -8.615069141402e+03 2.989330089097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718062 -18.807326 -18.803976 -18.759235 -18.757509 -14.100408 -14.043281 -10.033942 -10.030925 -9.988698 -9.981913 -9.970656 -9.952459 -9.946597 -9.945665 -9.938079 -9.936556 -9.936471 -9.934718 -9.933271 -9.933190 -9.918376 -9.916722 -9.916060 -9.914515 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5.346605 5.384451 16.516196 16.572356 16.511578 34.904852 57.411605 57.408649 57.409730 57.396436 57.399828 57.398133 57.405897 57.405640 57.406450 57.399887 57.399088 57.395811 57.398102 57.397856 57.396478 57.397988 57.383037 57.388347 57.389407 80.084247 80.051180 105.848605 105.849030 105.842248 105.839303 562.018858 1.595240756713D+03 PT22584.800S 2017-09-12T23:42:23.000+02:00 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 38 39 40 41 Cl O O O O N N C C C C C 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 H H H 0.021949 -0.255675 -0.234671 -0.207027 -0.213948 -0.314735 0.026577 0.238795 -0.053385 0.364730 -0.112245 0.676230 -0.385371 -0.404536 0.157605 -0.383400 -0.348827 0.173999 -0.233019 -0.225818 -0.209157 -0.219488 -0.245910 -0.226729 -0.511382 -0.511888 0.254261 0.242065 0.259092 0.237094 0.235658 0.260862 0.244000 0.236853 0.244438 0.238766 0.231762 0.242753 0.237816 0.236295 0.235610 0.00000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22400 0.97505 1.00932 1.09322 0.92806 1.80269 1.79768 1.78687 0.22712 0.22769 0.22859 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0.75207 0.67171 0.70351 0.94739 0.97903 0.06642 0.19046 0.20144 0.51112 0.20668 0.51657 0.23309 0.51016 0.21681 0.51580 0.25430 0.51590 0.25403 0.51058 0.23002 0.51396 0.24598 0.51563 0.25257 0.51407 0.24639 0.50999 0.24886 0.51337 0.25717 0.50853 0.23460 0.50939 0.24578 0.50986 0.24878 0.51308 0.25112 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 38 39 40 41 Cl O O O O N N C C C C C 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 H H H -0.013938 -0.268652 -0.249175 -0.212141 -0.241399 -0.356620 -0.020483 0.291472 0.003180 0.313272 -0.080092 0.606534 -0.380080 -0.363879 0.143926 -0.319281 -0.356650 0.194884 -0.235011 -0.242266 -0.215134 -0.218954 -0.236856 -0.224955 -0.502752 -0.500712 0.282193 0.250337 0.273028 0.229895 0.230067 0.259399 0.240059 0.231795 0.239534 0.241147 0.229457 0.256862 0.244827 0.241361 0.235799 0.00000 1.73961431e+00 -1.80871784e-01 -1.96653234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4217 -0.4597 -0.4998 4.4735 -137.2067 -134.9332 -153.3969 1.0146 -7.5618 13.1244 4.6389 6.9124 -11.5513 1.0146 -7.5618 13.1244 -41.2421 41.1147 -48.8247 -20.0954 -86.5923 -24.8620 -11.6528 -12.2241 7.3344 -16.3156 -6322.0425 -4396.3228 -1104.1251 315.1902 27.6806 82.8218 -3.0999 -24.8534 -169.1598 -1416.7896 -1311.2385 -910.7169 0.5644 -101.1440 19.6842 0 -1601.9250062 6.467E-9 9.029E-6 3.4489293,5.139214,-8.5881433,0.7543333,-5.6219867,9.7576715 C01 [X(C19H15Cl1N2O4)] 1.7396143 -0.1808718 -0.1966532 @ 0.000000506 0.000006105 0.000005614 0.000026073 -0.000012448 -0.000023911 0.000004092 0.000002176 -0.000013826 -0.000011195 -0.000000033 -0.000022552 -0.000003205 -0.000001518 0.000003599 0.000002206 -0.000001359 0.000023057 0.000005325 0.000011645 0.000001237 0.000006449 -0.000001946 -0.000021198 -0.000004443 0.000016760 -0.000002926 -0.000005401 -0.000003323 0.000003768 -0.000000167 -0.000022308 0.000000712 -0.000017519 0.000009257 0.000014599 0.000001874 0.000001451 -0.000010368 -0.000005599 0.000004348 0.000001159 0.000000486 -0.000000432 0.000045165 -0.000000644 -0.000003862 -0.000017780 0.000011079 -0.000015657 -0.000008034 0.000005111 0.000007758 0.000012359 -0.000005350 -0.000002304 -0.000001489 0.000002585 0.000000205 -0.000005186 0.000002817 -0.000000990 -0.000000957 -0.000012149 0.000001734 0.000000344 0.000002580 -0.000000414 -0.000006998 0.000008521 0.000001122 0.000009394 -0.000016451 0.000007984 -0.000001982 -0.000006854 -0.000003411 0.000022124 0.000003405 0.000002515 0.000004259 -0.000000389 -0.000005029 -0.000003774 -0.000001703 -0.000001413 0.000002937 0.000000001 0.000002618 -0.000005986 -0.000001498 -0.000002460 -0.000005861 0.000000881 0.000003370 0.000001176 -0.000002081 -0.000002826 0.000001324 -0.000000479 0.000000555 -0.000006764 -0.000000613 -0.000000842 0.000001071 0.000006291 -0.000000250 -0.000005134 0.000003669 0.000002760 -0.000001799 0.000001215 0.000003547 0.000000048 0.000001444 -0.000002521 0.000000714 -0.000001020 0.000003369 0.000003881 0.000000150 -0.000003932 0.000007984 355.6672999999997 AuxInfo=1/0/N:25,26,23,19,20,24,22,13,14,21,17,10,16,12,9,11,8,15,18,1,7,6,4,5,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:41ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s7s9;s6;s10;s10;s2s4s9;s1s12;s12;s3s5s11;s13;s14;s16;s17;s19s20;s21s22;s2;s3;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178865 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H15ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.6672999999997 0 1 AuxInfo=1/0/N:25,26,23,19,20,24,22,13,14,21,17,10,16,12,9,11,8,15,18,1,7,6,4,5,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:41ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s7s9;s6;s10;s10;s2s4s9;s1s12;s12;s3s5s11;s13;s14;s16;s17;s19s20;s21s22;s2;s3;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21872.inp" -scrdir="/scratch/" chk=000178865-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 000178865 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 35 16 16 16 16 14 14 12 12 12 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 0 2 2 0 0 0 0 0 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 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 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| 0.000178 0.000049 0.073664 0.026912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584192e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2428.5733343643 298 696 298 96 96 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 41 41 41 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 0 0 0 0 355.6672999999997 AuxInfo=1/0/N:25,26,23,19,20,24,22,13,14,21,17,10,16,12,9,11,8,15,18,1,7,6,4,5,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:41ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s7s9;s6;s10;s10;s2s4s9;s1s12;s12;s3s5s11;s13;s14;s16;s17;s19s20;s21s22;s2;s3;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.404023 0.000000 6.579593 5.458587 0.000000 6.672500 2.329260 4.642448 0.000000 6.604105 3.730342 2.333928 3.196388 0.000000 3.136384 4.396325 4.125011 4.524460 4.565828 0.000000 4.069521 4.607646 2.780899 4.424882 3.627550 1.392500 0.000000 3.378334 3.198132 4.616209 3.542336 4.360682 1.406089 2.335173 0.000000 4.376762 2.389788 3.739555 2.434497 3.038259 2.234649 2.321203 1.408522 0.000000 3.442605 3.563613 6.077040 4.173051 5.660862 2.538806 3.735593 1.477604 2.629334 0.000000 4.689145 3.552092 2.385480 3.223520 2.419022 2.172256 1.366707 2.271975 1.435180 3.729290 0.000000 2.815617 5.677629 5.155389 5.900934 5.914572 1.436687 2.421047 2.567864 3.647198 3.132938 3.528825 0.000000 3.757598 3.172975 6.946167 4.413596 6.098268 3.720797 4.805480 2.516863 3.270570 1.420829 4.563541 4.339366 0.000000 4.038747 4.885605 6.855889 5.114398 6.763159 3.099699 4.393811 2.517095 3.753238 1.422101 4.656477 3.190698 2.449764 0.000000 5.508521 1.398095 4.470889 1.250540 3.034555 3.691017 3.740088 2.607187 1.488519 3.306396 2.593446 5.071830 3.472207 4.466464 0.000000 1.814523 6.139440 6.225929 6.815967 6.796268 2.500108 3.514348 3.297960 4.478707 3.489992 4.529136 1.415141 4.380764 3.567004 5.830436 0.000000 4.122290 6.787621 5.430447 6.611797 6.610284 2.450162 3.026076 3.627502 4.581176 4.156086 4.246660 1.415273 5.485311 3.833856 5.981917 2.438996 0.000000 5.935188 4.081146 1.390374 3.458833 1.256013 3.603580 2.496166 3.708976 2.593801 5.131388 1.480997 4.876835 5.826173 6.093484 3.161096 5.862154 5.453667 0.000000 4.552549 4.303159 8.320704 5.491326 7.463443 4.920943 6.108070 3.809745 4.635217 2.455548 5.938070 5.294065 1.410671 2.821955 4.697610 5.156909 6.333832 7.212908 0.000000 4.786369 5.684074 8.246440 6.070001 8.015844 4.471742 5.791187 3.811523 4.988370 2.459008 6.010721 4.404453 2.827078 1.410294 5.474049 4.487503 4.976328 7.431036 2.444498 0.000000 2.774286 7.520810 7.349821 8.158689 8.127358 3.785185 4.710742 4.637860 5.855432 4.652926 5.840178 2.456313 5.508724 4.405295 7.208494 1.408749 2.825381 7.135838 6.054167 5.072473 0.000000 4.629545 8.062518 6.678452 7.990307 7.967209 3.749770 4.350782 4.880158 5.934317 5.178998 5.619067 2.452305 6.431567 4.633872 7.333516 2.817302 1.409409 6.797279 7.095839 5.522700 2.449623 0.000000 5.014463 5.449056 8.901163 6.238668 8.327032 5.230432 6.527995 4.320665 5.352535 2.843099 6.557343 5.326307 2.451640 2.448377 5.576099 5.206363 6.125752 7.922609 1.414276 1.414105 5.863191 6.706821 0.000000 4.095107 8.379031 7.545784 8.673467 8.642966 4.267911 5.046791 5.287509 6.469028 5.379563 6.295109 2.831860 6.434837 4.871948 7.863598 2.437603 2.443752 7.539060 6.963951 5.554899 1.412306 1.414303 6.577649 0.000000 6.793449 1.485197 6.468373 2.722211 4.447931 5.844259 5.996041 4.610836 3.751646 4.799958 4.835004 7.133850 4.196022 6.024839 2.430773 7.595037 8.204735 5.090996 5.037843 6.637551 8.963129 9.489979 6.217659 9.824123 0.000000 7.905670 6.360788 1.482607 5.453139 2.729515 5.594865 4.248585 6.011471 4.996037 7.463029 3.743724 6.616225 8.238269 8.291172 5.457202 7.644744 6.851169 2.423334 9.623199 9.669178 8.746839 8.050823 10.273976 8.927564 7.156873 0.000000 3.863858 2.398619 6.692804 4.129195 5.563044 3.959637 4.821905 2.722082 3.075192 2.174134 4.373324 4.775750 1.093592 3.437996 3.066743 4.797853 6.027591 5.470507 2.181009 3.920630 6.025759 7.052275 3.445358 7.046456 3.419249 7.882517 0.000000 4.370975 5.497271 6.537082 5.365763 6.796266 2.884439 4.087380 2.737618 3.940045 2.185804 4.555915 2.771012 3.444838 1.095051 4.834943 3.438391 3.040369 5.973832 3.916739 2.170180 4.151719 3.836330 3.436757 4.316771 6.689969 7.989840 4.345801 0.000000 4.972010 6.780157 4.896576 6.235582 6.240021 2.632912 2.865286 3.748757 4.460138 4.444899 3.981355 2.159238 5.841439 4.141154 5.790386 3.420858 1.094146 5.050794 6.755825 5.358359 3.919160 2.188008 6.558997 3.444803 8.135492 6.277169 6.356162 3.233978 0.000000 5.165978 4.551091 9.061664 5.999412 7.989031 5.843861 6.968099 4.686308 5.350456 3.444934 6.692710 6.262391 2.171401 3.917488 5.212219 6.019429 7.365598 7.878016 1.095543 3.438669 6.899386 8.113348 2.179613 7.897288 5.041856 10.301085 2.507921 5.012277 7.808564 0.000000 5.536411 6.721869 8.937168 6.912810 8.885878 5.162720 6.468537 4.687531 5.884937 3.448399 6.804536 4.889868 3.922462 2.172195 6.414264 4.982422 5.194191 8.227321 3.439315 1.095419 5.317720 5.530453 2.180566 5.576146 7.651867 10.373907 5.016011 2.492106 5.556278 4.347167 0.000000 2.881226 8.047121 8.222192 8.920193 8.875042 4.665295 5.604329 5.381260 6.603322 5.253986 6.668928 3.441567 5.889831 5.054659 7.898120 2.168162 3.918904 7.950561 6.292802 5.519720 1.093680 3.445934 6.124177 2.185410 9.460006 9.591176 6.363925 4.966335 5.012498 7.021517 5.761093 0.000000 5.723281 8.938044 7.142429 8.652703 8.623108 4.621012 5.069606 5.755605 6.734995 6.069796 6.331297 3.441315 7.370697 5.406961 8.107662 3.911610 2.172037 7.414533 7.998376 6.239812 3.442682 1.094403 7.506688 2.181958 10.340237 8.449462 8.027257 4.493806 2.522482 9.040364 6.103870 4.354293 0.000000 5.879417 6.368549 9.992570 7.178888 9.382503 6.303142 7.614059 5.416309 6.429939 3.938741 7.650288 6.311099 3.444168 3.441337 6.571438 6.096099 7.045733 9.007124 2.181919 2.181189 6.601728 7.502641 1.095644 7.286309 6.999963 11.361746 4.351468 4.340623 7.503540 2.513953 2.514707 6.754079 8.257150 0.000000 4.944162 9.441664 8.546302 9.753978 9.715235 5.362702 6.113412 6.363677 7.561410 6.370782 7.379155 3.926624 7.373213 5.764528 8.948570 3.427068 3.438651 8.599568 7.785533 6.286124 2.170935 2.183307 7.295788 1.094798 10.880989 9.898169 8.016216 5.209848 4.357145 8.689200 6.172459 2.511665 2.521203 7.899493 0.000000 7.256505 2.135278 7.033396 2.732467 5.144423 6.165943 6.443102 4.847442 4.128817 4.806875 5.325757 7.412682 4.188263 5.860689 2.745360 7.927137 8.399785 5.691653 4.818500 6.325929 9.255361 9.669225 5.874383 10.048078 1.102964 7.774150 3.630645 6.544683 8.286353 4.815469 7.277576 9.780633 10.474633 6.574742 11.090164 0.000000 6.845627 2.060394 7.206946 3.788464 5.149951 6.391279 6.617756 5.162873 4.447968 5.225716 5.533624 7.601532 4.377086 6.496671 3.311871 7.877988 8.776668 5.819298 5.087341 6.993020 9.219380 10.003789 6.387008 10.198054 1.098937 7.878617 3.460582 7.265794 8.821451 4.880300 8.042973 9.600857 10.914653 7.092805 11.229255 1.818471 0.000000 7.469226 2.127055 6.150917 2.670106 3.964798 6.259264 6.170650 5.152702 4.058631 5.579625 4.890469 7.627621 5.150579 6.802826 2.689942 8.199537 8.630439 4.820539 6.079946 7.529974 9.594946 9.968637 7.219419 10.398344 1.102351 6.633060 4.378223 7.355253 8.458258 6.134066 8.521725 10.146361 10.775686 8.033116 11.475850 1.799243 1.817430 0.000000 8.551408 6.310547 2.132305 5.110022 2.691986 6.084805 4.821846 6.307204 5.164132 7.697788 4.092601 7.214380 8.422248 8.524896 5.354268 8.311511 7.443952 2.709862 9.775711 9.865105 9.466736 8.704659 10.435552 9.641804 6.919477 1.103022 8.057415 8.251461 6.787490 10.426023 10.569880 10.339179 9.081821 11.504693 10.637968 7.457068 7.715630 6.285182 0.000000 7.911756 6.373961 2.132816 5.810691 2.733027 5.961617 4.641210 6.329081 5.276064 7.780001 4.085807 6.992189 8.419189 8.735364 5.681345 7.869829 7.386781 2.722887 9.824219 10.096494 8.995610 8.565094 10.591285 9.308861 7.125580 1.103196 7.939932 8.535703 6.943318 10.420820 10.871062 9.752965 9.048855 11.678856 10.277759 7.867643 7.725205 6.564471 1.797779 0.000000 8.398574 7.344886 2.055416 6.366886 3.794736 6.048706 4.668046 6.655826 5.782237 8.114148 4.440635 6.899301 9.001291 8.821230 6.381331 7.955287 6.938075 3.302051 10.375308 10.220448 8.936154 8.029986 10.932134 8.969882 8.199229 1.098597 8.724364 8.402875 6.308256 11.111617 10.850268 9.806863 8.308301 12.021500 9.877461 8.783696 8.933561 7.704235 1.817876 1.816874 0.000000 C19H15ClN2O4 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 0 0 0 0 355.6672999999997 AuxInfo=1/0/N:25,26,23,19,20,24,22,13,14,21,17,10,16,12,9,11,8,15,18,1,7,6,4,5,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:41ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s7s9;s6;s10;s10;s2s4s9;s1s12;s12;s3s5s11;s13;s14;s16;s17;s19s20;s21s22;s2;s3;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2344738 0.1640147 0.1128911 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= 18145 NPrTT= 93255 LenC2= 15408 LenP2D= 47625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1601.47153287551 -1600.25915160560 1.212381269907 -1601.28459376748 -1.025442161878 -1601.89590986631 -0.611316098828 -1601.90897964868 -0.013069782378 -1601.92261701159 -0.013637362904 -1601.92376739210 -0.001150380516 -1601.92472339018 -0.000955998078 -1601.92485962343 -0.000136233247 -1601.92488676249 -0.000027139065 -1601.92488617351 0.000000588981 -1601.92492752975 -0.000041356235 -1601.92493199492 -0.000004465175 -1601.92492964033 0.000002354595 -1601.92493237060 -0.000002730274 -1601.92493241408 -0.000000043473 -1601.92493241650 -0.000000002425 -1601.92493241687 -0.000000000370 -1601.92493241690 -0.000000000026 -1601.92493241697 -0.000000000070 -1601.92493242 20 1.595241142651e+03 -8.615070035739e+03 2.989330626307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 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= 740000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 5.76D+02 8.10D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.28D+02 3.13D+00. 123 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.69D-01 6.78D-02. 123 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.08D-03 1.63D-03. 102 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.13D-07 4.59D-05. 20 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.80D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 6.96D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.876 2.743 266.069 -16.019 31.488 170.939 529.833 -12.542 484.180 -32.737 103.232 358.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6932.800S 2017-09-13T00:11:29.000+02:00 -100.71806 -18.80732 -18.80397 -18.75921 -18.75751 -14.10041 -14.04328 -10.03393 -10.03092 -9.98869 -9.98192 -9.97065 -9.95246 -9.94661 -9.94566 -9.93808 -9.93656 -9.93647 -9.93471 -9.93328 -9.93319 -9.91836 -9.91671 -9.91605 -9.91449 -9.91267 -9.19699 -7.02301 -7.00894 -7.00845 -1.00824 -1.00554 -0.98576 -0.92923 -0.92690 -0.83947 -0.79734 -0.78824 -0.77542 -0.75297 -0.70531 -0.69042 -0.68731 -0.68421 -0.66655 -0.65718 -0.61083 -0.59479 -0.57521 -0.56893 -0.55412 -0.54486 -0.51337 -0.49938 -0.49653 -0.47872 -0.46111 -0.45377 -0.45176 -0.44795 -0.42834 -0.42240 -0.41674 -0.41546 -0.40862 -0.40574 -0.40387 -0.39839 -0.39217 -0.38602 -0.38156 -0.37350 -0.37106 -0.36583 -0.35258 -0.35171 -0.34377 -0.33860 -0.33416 -0.31949 -0.31316 -0.30469 -0.30330 -0.30139 -0.28364 -0.26907 -0.26453 -0.25697 -0.25346 -0.25041 -0.24389 -0.23870 -0.23257 -0.22873 -0.22422 -0.21450 -0.08502 -0.07479 -0.06573 -0.06307 -0.04627 -0.04269 -0.03017 -0.00969 0.03572 0.04893 0.05843 0.06317 0.08293 0.08898 0.09415 0.09710 0.10169 0.11365 0.11761 0.12187 0.12413 0.13034 0.13327 0.14486 0.14930 0.15808 0.16096 0.16558 0.16729 0.17698 0.17800 0.18299 0.18747 0.18930 0.19492 0.20335 0.21065 0.21694 0.22382 0.22699 0.23359 0.23864 0.24366 0.25257 0.25333 0.25734 0.25958 0.26328 0.26778 0.26972 0.28360 0.28817 0.29222 0.29818 0.30040 0.30559 0.31271 0.31488 0.32244 0.32535 0.32872 0.33046 0.33371 0.34365 0.34608 0.35301 0.35535 0.35952 0.36476 0.36938 0.37247 0.37492 0.37915 0.38377 0.39226 0.39911 0.40168 0.40945 0.41192 0.42261 0.43277 0.43360 0.44284 0.44643 0.45413 0.46359 0.46815 0.47338 0.48324 0.48654 0.49548 0.50391 0.51956 0.52741 0.53368 0.53665 0.54794 0.55586 0.57747 0.58288 0.58946 0.59815 0.60903 0.61163 0.62001 0.62603 0.63195 0.65153 0.66321 0.67208 0.67488 0.68458 0.68904 0.70765 0.71910 0.72477 0.73550 0.74208 0.76181 0.76985 0.79026 0.80730 0.82150 0.82744 0.83088 0.84730 0.85042 0.86377 0.87795 0.88909 0.89942 0.90075 0.90951 0.91840 0.93087 0.94596 0.95832 0.96737 0.98641 0.98845 0.99889 1.02574 1.04059 1.04931 1.05888 1.06674 1.07198 1.07934 1.08446 1.09904 1.11023 1.11628 1.12743 1.13818 1.16119 1.17847 1.20341 1.21131 1.23629 1.25088 1.27186 1.29137 1.32128 1.38848 1.46312 1.50113 1.50870 1.52934 1.67456 1.68768 1.73509 1.75444 5.88721 5.90259 5.93763 8.87172 22.24340 22.30162 22.43650 22.50233 22.50622 22.50962 22.52150 22.54913 22.55262 22.55539 22.59417 22.62008 22.63314 22.63971 22.67774 22.68565 22.74739 22.77327 22.77465 31.50320 31.53466 41.50569 41.51197 41.55042 41.55881 217.78429 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 38 39 40 41 Cl O O O O N N C C C C C 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 H H H -0.014113 -0.268645 -0.249200 -0.212268 -0.241430 -0.356808 -0.020451 0.291636 0.002909 0.313584 -0.080111 0.606547 -0.379966 -0.364133 0.144290 -0.319027 -0.356605 0.194986 -0.235161 -0.242312 -0.215259 -0.218892 -0.236805 -0.224950 -0.503035 -0.500749 0.282182 0.250379 0.272975 0.229932 0.230074 0.259419 0.240042 0.231765 0.239524 0.241201 0.229530 0.256928 0.244838 0.241379 0.235801 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 22 23 24 25 26 Cl O O O O N N C C C C C C C C C C C C C C C C C C C -0.014113 -0.268645 -0.249200 -0.212268 -0.241430 -0.356808 -0.020451 0.291636 0.002909 0.313584 -0.080111 0.606547 -0.097784 -0.113755 0.144290 -0.319027 -0.083630 0.194986 -0.005229 -0.012238 0.044160 0.021150 -0.005040 0.014574 0.224625 0.221269 0.00000 1.75052887e+00 -1.23418905e-02 -1.82635354e-01 2.99876265e+02 2.74327859e+00 2.66069386e+02 -1.60190172e+01 3.14884260e+01 1.70938909e+02 -7.6966 -0.0014 -0.0013 -0.0009 1.1888 4.5720 7.4795 27.3884 30.2818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3380 27.3845 30.2180 47.5888 50.4431 53.8245 65.0866 76.2536 90.7747 102.5113 116.1049 118.6519 125.8301 135.0462 164.2243 191.8871 200.7528 222.5585 239.8825 250.6790 262.0955 268.0131 292.2653 325.6591 356.5255 392.2435 405.7584 409.1454 450.7006 455.2639 473.6070 505.2245 532.7090 549.5796 605.5582 615.1861 641.2400 647.8250 670.9643 695.5165 701.6516 709.6670 723.7341 739.3757 745.6373 761.4109 769.4393 787.2365 803.5025 854.9540 866.2829 895.5839 919.5515 934.1318 951.6364 958.0186 982.7150 988.2895 989.4899 1000.6343 1019.8110 1025.4927 1029.3463 1039.1884 1082.8731 1089.6758 1111.7739 1112.5855 1119.6322 1135.7128 1148.7184 1149.7867 1152.1945 1172.9233 1175.6245 1198.8940 1216.1318 1258.2559 1296.9854 1324.7725 1344.3376 1371.9434 1375.2115 1399.7574 1413.6804 1421.7608 1429.8556 1438.1678 1451.7671 1452.1098 1457.7579 1462.4755 1462.8041 1481.5090 1483.0454 1544.0679 1580.5152 1585.4095 1602.2279 1616.4955 1619.9786 1646.4938 3003.5647 3006.5958 3104.7965 3111.1095 3128.2831 3138.0090 3144.2223 3149.5977 3150.7124 3151.2452 3158.0093 3163.7019 3170.8815 3175.1946 3180.4282 5.8418 7.5488 5.5496 5.3479 5.4933 4.9939 4.7697 4.0974 1.8115 1.7882 1.4751 3.0336 4.0386 4.9619 5.3552 5.6668 7.3560 5.5582 6.3344 7.1485 6.1236 5.4937 4.3752 5.0429 7.2122 7.9353 3.0028 5.9320 9.0292 3.8125 5.3053 6.0466 5.2760 6.3522 6.1480 6.5207 10.3861 6.7725 6.6595 6.9671 1.8947 5.8614 5.2451 3.5035 5.7111 2.7839 1.5909 3.7117 6.7192 1.2473 1.3921 8.6007 5.7570 1.5455 1.4828 6.1731 1.3913 1.3607 5.6065 1.3305 6.7943 4.8430 3.0989 2.5381 2.2490 2.3231 1.2716 1.2645 2.6174 2.3637 1.5504 1.5745 3.5700 1.0568 1.0545 1.1278 7.2337 1.4690 5.8962 1.5602 3.5201 10.2496 6.5123 3.1213 1.3508 1.3358 2.3185 2.3574 1.0577 1.0501 2.7784 1.1271 1.0717 2.9850 3.5225 7.7967 6.7549 6.0793 7.1269 6.1171 10.4995 10.9528 1.0297 1.0291 1.1045 1.1047 1.0849 1.0887 1.0862 1.1050 1.0941 1.1046 1.0908 1.0980 1.0953 1.0983 1.1007 0.0002 0.0033 0.0030 0.0071 0.0082 0.0085 0.0119 0.0140 0.0088 0.0111 0.0117 0.0252 0.0377 0.0533 0.0851 0.1229 0.1747 0.1622 0.2148 0.2647 0.2478 0.2325 0.2202 0.3151 0.5401 0.7193 0.2913 0.5851 1.0806 0.4656 0.7011 0.9094 0.8821 1.1304 1.3283 1.4540 2.5162 1.6746 1.7664 1.9857 0.5496 1.7392 1.6187 1.1285 1.8708 0.9509 0.5549 1.3553 2.5559 0.5372 0.6155 4.0644 2.8682 0.7946 0.7912 3.3381 0.7916 0.7830 3.2342 0.7849 4.1632 3.0007 1.9346 1.6149 1.5538 1.6253 0.9260 0.9223 1.9332 1.7963 1.2053 1.2264 2.7924 0.8566 0.8587 0.9551 6.3034 1.3703 5.8438 1.6133 3.7482 11.3665 7.2564 3.6033 1.5906 1.5909 2.7928 2.8728 1.3134 1.3047 3.4787 1.4204 1.3511 3.8602 4.5647 10.9520 9.9418 9.0029 10.7795 9.4177 16.2344 17.4943 5.4729 5.4809 6.2729 6.2997 6.2556 6.3161 6.3271 6.4586 6.3990 6.4627 6.4096 6.4748 6.4886 6.5240 6.5598 2.7924 0.7592 0.1177 1.9124 0.8703 0.8388 0.6224 0.3042 0.0955 1.5717 0.4142 1.3404 0.1230 0.5219 0.9387 2.3794 1.7279 5.4535 2.2281 1.4016 1.4310 2.3348 27.1970 10.0164 5.9436 2.0319 0.2372 3.0761 4.3040 4.2370 2.6629 5.1829 1.9722 11.9072 7.4609 0.3029 5.4160 6.3023 0.4496 0.9407 49.5617 3.9789 7.6542 28.8717 50.4369 2.7770 67.0815 26.7164 8.9485 1.4056 1.1892 14.3994 16.7662 2.3891 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