Gaussian 09 GINC-KIMIK2028 CBGUSER 000282629 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.0893999999998 0 1 AuxInfo=1/0/N:18,19,14,15,13,17,7,12,10,8,16,11,9,22,21,20,1,2,5,6,4,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s9;s8;s10;s11;s5s12;s13s16;s14;s15s18;s3s5s6;s4s6;s1s2s21;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21772.inp" -scrdir="/scratch/" chk=000282629.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 000282629 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 35 16 16 14 14 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 34.9688527 34.9688527 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 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 3 0 0 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 21 22 22 22 20 21 16 20 32 20 21 33 8 10 23 24 9 13 11 12 11 14 15 16 25 17 26 18 27 19 28 17 29 19 30 31 22 34 1.7584 1.7584 1.2059 1.196 1.4386 1.4131 1.0202 1.4497 1.4249 1.0217 1.5106 1.5124 1.1066 1.1066 1.4305 1.3836 1.4698 1.3848 1.4292 1.3848 1.3875 1.4114 1.0945 1.4047 1.0882 1.4073 1.0863 1.406 1.0888 1.4064 1.0866 1.3954 1.0894 1.0889 1.5437 1.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 20 20 20 21 8 8 8 10 10 23 7 7 9 8 8 11 7 7 11 9 9 10 9 9 16 8 8 17 10 10 18 11 11 19 5 5 12 13 13 16 14 14 19 15 15 18 3 3 5 4 4 6 1 1 1 2 2 21 5 5 5 6 6 6 7 7 7 7 7 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 22 22 22 20 32 32 21 33 33 10 23 24 23 24 24 9 13 13 11 12 12 11 14 14 10 15 15 16 25 25 17 26 26 18 27 27 19 28 28 12 17 17 16 29 29 19 30 30 18 31 31 5 6 6 6 22 22 2 21 34 21 34 34 124.5048 115.3493 120.1459 123.0431 118.6594 118.2975 102.944 111.8742 111.8742 111.744 111.7441 106.7702 110.2683 129.3504 120.3813 108.2635 121.2598 130.4767 110.3044 129.0386 120.657 108.2198 131.0904 120.6898 117.6947 120.8547 121.4507 119.0414 121.1703 119.7883 118.3251 121.3272 120.3478 118.3742 121.0025 120.6233 122.0434 116.5053 121.4513 120.1715 118.8496 120.9789 121.093 119.1709 119.7361 120.861 119.284 119.855 125.3926 122.5617 112.0458 125.1116 122.6895 112.1989 108.9003 107.2026 108.9182 107.2021 108.9182 115.5319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 32 32 16 16 32 32 21 21 33 33 20 20 33 33 10 10 23 23 24 24 8 8 23 23 24 24 7 7 13 13 7 7 9 9 8 8 12 12 8 8 11 11 7 7 14 14 7 7 11 11 9 9 10 10 9 9 25 25 8 8 26 26 10 10 27 27 11 11 28 28 5 5 12 12 14 14 30 30 4 4 4 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 12 17 12 17 3 6 3 6 3 5 3 5 4 22 4 22 9 13 9 13 9 13 11 14 11 14 11 14 11 12 11 12 17 26 17 26 10 15 10 15 16 25 16 25 9 15 9 15 18 27 18 27 19 28 19 28 5 17 5 17 16 29 16 29 19 30 19 30 18 31 18 31 13 29 13 29 15 31 15 31 1 2 34 1 2 34 0.0199 -179.9818 -179.9879 0.0105 -0.0031 179.995 -179.995 0.0031 0.014 -179.9841 -179.9887 0.0132 0.0204 -179.9849 -179.9768 0.0178 0.0 179.9997 -120.1248 59.875 120.1248 -59.8754 -0.0001 -179.9999 120.2143 -59.7855 -120.2145 59.7857 0.0001 -179.9999 -179.9997 0.0003 -179.9998 -0.0001 -0.0001 179.9996 -0.0001 179.9994 179.9999 -0.0006 -0.0001 -179.9992 179.9999 0.0008 0.0001 -179.9995 180.0 0.0003 179.9997 -0.0002 -0.0001 -180.0 -179.9999 -0.0001 -0.0004 179.9994 179.998 -0.0003 -0.003 179.9987 -0.0003 179.9993 180.0 -0.0004 0.0 -180.0 179.9998 -0.0001 0.0002 -180.0 -179.9996 0.0003 -179.9979 0.0025 0.0005 -179.9991 0.0 -179.9998 179.9999 0.0001 58.4033 -58.3931 -179.9947 -121.5916 121.6121 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 10508 LenP2D= 32985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.10D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00711 0.00892 0.01034 0.01182 0.01196 0.01284 0.01318 0.01356 0.01362 0.01494 0.01518 0.01570 0.01706 0.01755 0.01823 0.02000 0.02016 0.02046 0.02081 0.02084 0.02129 0.02137 0.02162 0.02164 0.02181 0.02184 0.04891 0.07113 0.07147 0.08496 0.09298 0.10124 0.13345 0.15821 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16050 0.16100 0.21363 0.21980 0.22430 0.22512 0.22717 0.22826 0.23198 0.23607 0.23744 0.24228 0.24456 0.24544 0.24853 0.25000 0.25003 0.25797 0.27031 0.28264 0.29688 0.30229 0.30483 0.32226 0.32963 0.32969 0.33919 0.34873 0.34906 0.34947 0.34986 0.35077 0.35211 0.35321 0.35761 0.36494 0.38338 0.38744 0.41146 0.41666 0.41739 0.43069 0.43195 0.43847 0.44091 0.44298 0.44476 0.45452 0.46799 0.47063 0.47789 0.48442 0.56516 0.91655 1.04948 RFO step: Lambda=-2.04663377D-07. 1 2 3 0.00192160 0.00000425 0.00000000 0.00000261 0.00000084 0.00000084 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 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 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 3.51303 3.51298 2.36418 2.35217 2.70300 2.63995 1.93207 2.73134 2.66297 1.93372 2.87954 2.88273 2.09388 2.09388 2.69769 2.65506 2.78838 2.66493 2.69946 2.65655 2.66914 2.68041 2.06173 2.66934 2.07020 2.67937 2.07152 2.67184 2.07054 2.69094 2.07532 2.67946 2.07079 2.07040 2.93230 2.07755 2.22227 1.99342 2.06749 2.19508 2.05514 2.03297 1.79362 1.95429 1.95430 1.95251 1.95251 1.85908 1.92267 2.27039 2.09012 1.89358 2.12534 2.26427 1.92058 2.26040 2.10221 1.89433 2.28295 2.10591 2.05825 2.12982 2.09511 2.08094 2.11370 2.08855 2.07532 2.11045 2.09741 2.07176 2.11093 2.10050 2.14784 2.03098 2.10437 2.10735 2.08677 2.08906 2.10549 2.09055 2.08714 2.10569 2.09006 2.08743 2.19630 2.15292 1.93397 2.20668 2.14306 1.93344 1.94120 1.90893 1.84784 1.90896 1.84785 2.00828 0.00003 -3.14156 3.14149 -0.00011 0.00021 3.14149 -3.14124 0.00004 0.00027 -3.14102 -3.14143 0.00047 0.00095 3.14066 -3.14054 -0.00082 -0.00001 3.14158 -2.09821 1.04338 2.09820 -1.04340 0.00000 -3.14158 2.09944 -1.04215 -2.09944 1.04216 0.00001 -3.14159 -3.14158 0.00001 -3.14158 0.00000 0.00001 3.14159 -0.00001 3.14158 -3.14159 0.00000 -0.00001 -3.14157 3.14157 0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 -0.00002 3.14157 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 1.06417 -1.06573 3.14080 -2.07563 2.07766 0.00100 0.00000 0.00002 -0.00005 0.00004 0.00005 0.00001 -0.00001 -0.00003 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00008 -0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00003 -0.00010 -0.00009 -0.00003 -0.00003 -0.00013 -0.00003 0.00004 0.00015 0.00014 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00006 -0.00001 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0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00035 -0.00004 -0.00001 -0.00005 0.00006 0.00011 -0.00003 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00002 -0.00008 0.00005 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00000 0.00013 -0.00013 -0.00002 0.00006 -0.00004 -0.00014 0.00001 -0.00004 0.00003 -0.00004 0.00017 -0.00001 -0.00001 0.00004 0.00005 -0.00042 0.00044 -0.00047 0.00038 0.00036 -0.00047 0.00078 -0.00005 -0.00315 0.00357 -0.00357 0.00315 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00406 0.00421 0.00412 -0.00238 -0.00223 -0.00231 3.51305 3.51304 2.36416 2.35219 2.70310 2.63993 1.93206 2.73127 2.66309 1.93374 2.87953 2.88272 2.09388 2.09388 2.69772 2.65505 2.78839 2.66491 2.69947 2.65656 2.66914 2.68040 2.06173 2.66935 2.07020 2.67936 2.07152 2.67183 2.07055 2.69093 2.07532 2.67947 2.07080 2.07040 2.93195 2.07751 2.22226 1.99337 2.06755 2.19519 2.05511 2.03289 1.79362 1.95429 1.95429 1.95251 1.95251 1.85909 1.92269 2.27034 2.09016 1.89356 2.12532 2.26430 1.92059 2.26038 2.10222 1.89432 2.28294 2.10592 2.05822 2.12985 2.09511 2.08092 2.11366 2.08860 2.07530 2.11042 2.09747 2.07174 2.11089 2.10055 2.14786 2.03090 2.10442 2.10732 2.08679 2.08908 2.10550 2.09059 2.08709 2.10570 2.09010 2.08739 2.19630 2.15305 1.93384 2.20666 2.14312 1.93340 1.94106 1.90894 1.84780 1.90899 1.84781 2.00845 0.00002 -3.14157 3.14153 -0.00006 -0.00021 -3.14126 3.14147 0.00042 0.00063 -3.14149 -3.14065 0.00042 -0.00221 -3.13895 3.13907 0.00233 0.00001 3.14159 -2.09819 1.04339 2.09821 -1.04339 -0.00001 3.14159 2.09942 -1.04217 -2.09944 1.04216 -0.00001 3.14158 -3.14159 0.00000 -3.14159 0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14157 3.14159 0.00002 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14157 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 1.06822 -1.06152 -3.13826 -2.07801 2.07544 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.009833 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.184016e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 21 22 22 22 20 21 16 20 32 20 21 33 8 10 23 24 9 13 11 12 11 14 15 16 25 17 26 18 27 19 28 17 29 19 30 31 22 34 1.859 1.859 1.2511 1.2447 1.4304 1.397 1.0224 1.4454 1.4092 1.0233 1.5238 1.5255 1.108 1.108 1.4276 1.405 1.4755 1.4102 1.4285 1.4058 1.4124 1.4184 1.091 1.4126 1.0955 1.4179 1.0962 1.4139 1.0957 1.424 1.0982 1.4179 1.0958 1.0956 1.5517 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 16 20 20 20 21 8 8 8 10 10 23 7 7 9 8 8 11 7 7 11 9 9 10 9 9 16 8 8 17 10 10 18 11 11 19 5 5 12 13 13 16 14 14 19 15 15 18 3 3 5 4 4 6 1 1 1 2 2 21 5 5 5 6 6 6 7 7 7 7 7 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 22 22 22 20 32 32 21 33 33 10 23 24 23 24 24 9 13 13 11 12 12 11 14 14 10 15 15 16 25 25 17 26 26 18 27 27 19 28 28 12 17 17 16 29 29 19 30 30 18 31 31 5 6 6 6 22 22 2 21 34 21 34 34 127.3269 114.2144 118.4586 125.7689 117.7507 116.4803 102.7671 111.9728 111.973 111.8704 111.8706 106.5176 110.1611 130.0838 119.7551 108.494 121.7731 129.733 110.0409 129.5114 120.4477 108.5369 130.8034 120.6597 117.9288 122.0299 120.0412 119.2291 121.1061 119.6649 118.907 120.9201 120.1729 118.703 120.9472 120.3499 123.0622 116.3664 120.5714 120.7425 119.563 119.6945 120.6356 119.7799 119.5845 120.6471 119.7518 119.6011 125.8384 123.3533 110.8083 126.4335 122.7884 110.778 111.2228 109.3737 105.8735 109.3751 105.8739 115.0657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 32 32 16 16 32 32 21 21 33 33 20 20 33 33 10 10 23 23 24 24 8 8 23 23 24 24 7 7 13 13 7 7 9 9 8 8 12 12 8 8 11 11 7 7 14 14 7 7 11 11 9 9 10 10 9 9 25 25 8 8 26 26 10 10 27 27 11 11 28 28 5 5 12 12 14 14 30 30 4 4 4 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 12 17 12 17 3 6 3 6 3 5 3 5 4 22 4 22 9 13 9 13 9 13 11 14 11 14 11 14 11 12 11 12 17 26 17 26 10 15 10 15 16 25 16 25 9 15 9 15 18 27 18 27 19 28 19 28 5 17 5 17 16 29 16 29 19 30 19 30 18 31 18 31 13 29 13 29 15 31 15 31 1 2 34 1 2 0.0018 -179.9982 179.9939 -0.0061 0.0118 -180.0061 180.02 0.002 0.0155 -179.9671 -179.9905 0.0269 0.0543 -180.0532 180.0603 -0.0472 -0.0005 179.9992 -120.2186 59.781 120.218 -59.7824 0.0003 180.0005 120.2891 -59.7107 -120.2888 59.7114 0.0005 180.0 -179.9992 0.0003 -179.9993 0.0002 0.0003 179.9998 -0.0003 -180.0006 -179.9998 0.0 -0.0006 -179.9989 179.9988 0.0005 0.0 -179.9998 179.9998 0.0 179.9997 -0.0001 0.0 -179.9999 180.0003 0.0001 0.0 179.9998 -179.9997 0.0003 -0.0014 179.9986 -0.0006 -180.0005 -180.0001 0.0 0.0 180.0001 179.9998 0.0 -0.0001 179.9998 -179.9998 0.0 180.0003 0.0002 0.0003 -179.9998 0.0001 -179.9998 179.9999 0.0001 60.9723 -61.0615 -180.0453 -118.9248 119.0413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.0893999999998 AuxInfo=1/0/N:18,19,14,15,13,17,7,12,10,8,16,11,9,22,21,20,1,2,5,6,4,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s9;s8;s10;s11;s5s12;s13s16;s14;s15s18;s3s5s6;s4s6;s1s2s21;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861311 0.000000 5.306986 5.306576 0.000000 3.066885 3.066787 2.750955 0.000000 5.952070 5.952369 2.329139 4.290637 0.000000 3.695293 3.695463 2.331860 2.328382 2.374142 0.000000 11.434202 11.434345 6.523512 9.266379 5.716160 7.978858 0.000000 10.004083 10.004300 5.227962 7.933525 4.219669 6.514635 1.510648 0.000000 9.187531 9.187412 4.133903 6.884300 3.731361 5.789231 2.413647 1.430527 0.000000 11.453392 11.453195 6.319431 9.050940 6.068872 8.123653 1.512428 2.364964 2.348704 0.000000 10.185784 10.185408 4.993024 7.694130 5.074758 6.939870 2.414554 2.350447 1.469809 1.429165 0.000000 7.822701 7.822535 2.798893 5.537362 2.493216 4.416964 3.729094 2.453538 1.384757 3.706694 2.592357 0.000000 9.603133 9.603677 5.304939 7.841886 3.720937 6.095069 2.616676 1.383609 2.441893 3.729147 3.663017 2.848885 0.000000 12.611064 12.610727 7.433236 10.115109 7.395263 9.366937 2.616002 3.729147 3.664382 1.384811 2.445100 4.970952 5.070062 0.000000 10.222193 10.221472 5.041606 7.558619 5.716171 7.231021 3.729266 3.713366 2.601172 2.447799 1.387471 3.280632 4.975627 2.843429 0.000000 7.297385 7.297636 2.933430 5.405359 1.438554 3.752588 4.277608 2.783195 2.393001 4.687970 3.817785 1.411438 2.436591 6.040231 4.667036 0.000000 8.279177 8.279789 4.319201 6.666579 2.419381 4.774088 3.857766 2.402989 2.788988 4.705023 4.236853 2.458009 1.404660 6.088303 5.363250 1.406447 0.000000 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2.468646 1.412555 6.150638 5.396385 1.423986 0.000000 12.975255 12.978063 7.604916 10.354242 7.897912 9.694660 3.901459 4.749701 4.270412 2.431781 2.815073 5.393920 6.154175 1.417864 2.460354 6.663325 6.979994 0.000000 11.891039 11.893554 6.520739 9.168602 7.155198 8.732172 4.329175 4.737904 3.859159 2.819956 2.431518 4.692786 6.103825 2.463676 1.413876 6.070875 6.662401 1.417908 0.000000 5.032139 5.033861 1.251072 2.998147 1.397002 1.445365 6.709676 5.265190 4.456093 6.786827 5.586535 3.052262 4.987013 8.033524 5.902685 2.533941 3.763481 8.249701 7.302568 0.000000 2.788828 2.788832 2.958533 1.244717 3.694044 1.409183 9.250501 7.801124 6.974234 9.277977 8.015913 5.564300 7.427808 10.475863 8.129166 5.026776 6.109418 10.557214 9.476377 2.540856 0.000000 1.859014 1.858991 4.466085 2.459472 4.730487 2.438238 10.463438 8.971316 8.285108 10.625164 9.418510 6.888610 8.416880 11.870878 9.619721 6.146911 7.031704 12.026625 10.983793 3.840321 1.551707 0.000000 12.004699 12.232896 7.338515 10.150483 6.316608 8.597754 1.108033 2.193890 3.185061 2.194108 3.185021 4.461188 3.030269 3.022000 4.455183 4.910605 4.332356 4.329304 4.903666 7.317186 9.842001 11.011867 0.000000 12.230078 12.008687 7.338583 10.150918 6.316616 8.597794 1.108034 2.193892 3.185059 2.194110 3.185021 4.461186 3.030279 3.022007 4.455186 4.910612 4.332369 4.329312 4.903673 7.317198 9.842166 11.012220 1.775835 0.000000 7.575698 7.577967 2.200278 5.071564 2.756690 4.205650 4.612499 3.476206 2.193409 4.274909 2.939535 1.091019 3.958450 5.395996 3.139847 2.179829 3.455580 5.496469 4.545450 2.765175 5.093656 6.535224 5.326592 5.326595 0.000000 10.321246 10.324662 6.441818 8.917978 4.599323 6.895167 2.960917 2.182771 3.452560 4.333300 4.538468 3.962881 1.095501 5.600459 5.921794 3.454093 2.174209 6.764702 6.897748 5.920630 8.281893 9.159306 3.087237 3.087252 5.053787 0.000000 13.830268 13.833495 8.594268 11.459478 8.283083 10.380217 2.949112 4.323792 4.538678 2.182101 3.459648 5.916571 5.593005 1.096200 3.957306 6.892396 6.753908 2.185034 3.455757 8.963561 11.441860 12.803310 3.069721 3.069730 6.394009 5.864974 0.000000 9.756626 9.758817 4.390428 6.987321 5.362803 6.673666 4.607971 4.276400 2.945457 3.466401 2.187975 3.129538 5.392093 3.956819 1.095685 4.539989 5.492510 3.453477 2.182908 5.276773 7.331053 8.854631 5.320946 5.320948 2.615429 6.392870 5.052973 0.000000 7.984571 7.987650 4.893834 6.905105 2.623783 4.679145 4.817373 3.424947 3.901432 5.786351 5.356314 3.459005 2.175344 7.185862 6.488588 2.187048 1.098211 8.060525 7.760567 4.018792 6.088304 6.788760 5.146607 5.146625 4.356526 2.496584 7.730462 6.545362 0.000000 13.984764 13.987558 8.618441 11.321952 8.987545 10.750711 4.817918 5.788756 5.364741 3.426127 3.910835 6.483249 7.188384 2.180487 3.447685 7.759053 8.058726 1.095817 2.178414 9.307475 11.576282 13.061108 5.143356 5.143366 6.545965 7.741304 2.513088 4.351368 9.133837 0.000000 12.166779 12.169045 6.875377 9.347141 7.813975 9.181555 5.423720 5.771390 4.783576 3.915483 3.427027 5.436868 7.111980 3.451245 2.176423 6.848085 7.569593 2.178421 1.095607 7.787966 9.789091 11.325922 5.983451 5.983459 5.099799 7.945319 4.353532 2.511198 8.663361 2.500104 0.000000 5.826470 5.828984 3.241450 4.731930 1.022408 2.439933 6.246094 4.723218 4.495059 6.790332 5.911132 3.373771 3.916627 8.168640 6.664891 2.071448 2.505758 8.724445 8.064880 2.087624 3.846625 4.572324 6.724869 6.724906 3.756431 4.590781 8.929555 6.345670 2.250968 9.819448 8.768745 0.000000 3.842505 3.843575 3.258099 3.234286 2.451013 1.023279 8.199195 6.681556 6.193449 8.549140 7.481316 4.870606 6.001284 9.872763 7.952932 3.874410 4.598805 10.230024 9.363393 2.124503 2.078181 2.474418 8.713094 8.713061 4.820888 6.699257 10.726316 7.384805 4.314444 11.306617 9.894136 2.108677 0.000000 2.404703 2.404689 4.850199 3.378633 4.559928 2.537847 10.314367 8.796881 8.275839 10.633365 9.517505 6.922552 8.085768 11.936698 9.875079 5.987235 6.675604 12.219743 11.270019 3.974881 2.249870 1.099390 10.817985 10.818205 6.739853 8.726341 12.814203 9.203092 6.274289 13.281311 11.706898 4.169863 2.115340 0.000000 0.6313812 0.0735226 0.0688353 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 236 236 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 10395 LenP2D= 32620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1795.26438301499 -1794.52563046241 0.738752552583 -1795.28589886842 -0.760268406005 -1795.64955618369 -0.363657315276 -1795.65494633362 -0.005390149926 -1795.68610831362 -0.031161979999 -1795.68738280707 -0.001274493452 -1795.68785209137 -0.000469284305 -1795.68795237119 -0.000100279817 -1795.68796402105 -0.000011649857 -1795.68796909046 -0.000005069416 -1795.68803252714 -0.000063436677 -1795.68803287034 -0.000000343196 -1795.68803278256 0.000000087777 -1795.68803312343 -0.000000340865 -1795.68803314074 -0.000000017319 -1795.68803314271 -0.000000001965 -1795.68803314283 -0.000000000116 -1795.68803314287 -0.000000000044 -1795.68803314285 0.000000000015 -1795.68803314 20 1.790039551273e+03 -7.885868338192e+03 2.471053632438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.94509948e-01 -2.86862150e+00 -7.72911325e-04 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 17 17 8 8 7 7 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 0.021647209 0.009466095 0.044536790 0.021633928 0.009525735 -0.044530492 -0.024381126 0.061723277 0.000001933 -0.012274458 0.075270463 0.000040912 -0.000004933 0.009266412 0.000000854 0.000419882 0.000479771 -0.000003435 -0.003567431 -0.003591416 0.000001264 -0.006469559 0.011116119 -0.000001950 -0.017575608 -0.008033435 0.000004569 0.009349968 -0.005167627 -0.000000104 -0.001155413 -0.017419309 0.000004630 0.010177495 0.011712999 -0.000004781 0.003123457 -0.008851125 0.000001614 -0.006657094 0.002045322 0.000000390 0.004321058 0.011395023 -0.000003319 0.019647750 0.003229180 -0.000005755 -0.002590817 -0.004458446 0.000000332 -0.014154117 0.001781286 0.000000802 0.007966298 0.010671614 -0.000003100 0.023950308 -0.064926637 0.000002381 -0.004242478 -0.077932701 -0.000032279 -0.026104508 -0.027774880 -0.000016699 -0.000894299 -0.000823825 0.000369646 -0.000894545 -0.000824261 -0.000369195 0.000311464 -0.004543224 0.000001089 -0.001992815 -0.004586718 0.000001367 -0.005744646 -0.003048206 0.000001381 0.003758270 0.002819410 -0.000001144 0.005958217 -0.004705993 0.000000430 -0.003547641 0.003066857 -0.000000301 -0.000454821 0.004664424 -0.000000920 0.001568137 -0.000325148 0.000001334 0.001618696 -0.000436261 -0.000004529 -0.002745827 0.009215224 0.000006284 0.077932701 0.017249521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1795.70945543260 -1795.70946721700 -0.000011784402 -1795.70946193762 0.000005279378 -1795.70946800975 -0.000006072127 -1795.70946822481 -0.000000215066 -1795.70946823029 -0.000000005473 -1795.70946823283 -0.000000002542 -1795.70946823301 -0.000000000178 -1795.70946823302 -0.000000000010 -1795.70946823 9 1.788922408208e+03 -7.825873962434e+03 2.441590498293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -100.725349 -100.725343 -18.775685 -18.764377 -14.082742 -14.070775 -10.065730 -10.051193 -10.043578 -9.971421 -9.923916 -9.920475 -9.920316 -9.919448 -9.916610 -9.916187 -9.914199 -9.910590 -9.908906 -9.908607 -9.907687 -9.907375 -9.203875 -9.203857 -7.030449 -7.030442 -7.015964 -7.015957 -7.015035 -7.015029 -1.005727 -0.982826 -0.902917 -0.876989 -0.835076 -0.813865 -0.774086 -0.765887 -0.735468 -0.703194 -0.692601 -0.672610 -0.656316 -0.634607 -0.605819 -0.584388 -0.564566 -0.551233 -0.543871 -0.529590 -0.520143 -0.499188 -0.483172 -0.449806 -0.445320 -0.444187 -0.424631 -0.418337 -0.414989 -0.408814 -0.406301 -0.395672 -0.387430 -0.385483 -0.381067 -0.373832 -0.371096 -0.365166 -0.341154 -0.333041 -0.323796 -0.320720 -0.303101 -0.302724 -0.296708 -0.292692 -0.287190 -0.283247 -0.279479 -0.270623 -0.257298 -0.255824 -0.225633 -0.225527 -0.214205 -0.198847 -0.104138 -0.077031 -0.069360 -0.053475 -0.036657 -0.017024 -0.011382 -0.002108 0.015311 0.048066 0.069748 0.073693 0.082168 0.088426 0.097131 0.107955 0.116797 0.124465 0.130013 0.130926 0.130965 0.136566 0.153336 0.169464 0.174595 0.186748 0.190409 0.191763 0.204486 0.212985 0.220506 0.220876 0.230881 0.240860 0.250145 0.250562 0.258202 0.259635 0.265328 0.273648 0.281129 0.284923 0.294738 0.295414 0.297187 0.300064 0.309895 0.314751 0.320844 0.327715 0.332427 0.342324 0.352072 0.355004 0.355950 0.364554 0.368016 0.368967 0.372615 0.375651 0.378804 0.382936 0.406903 0.410185 0.412435 0.417408 0.424567 0.432551 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 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 0.74387 1.22398 0.97461 1.01162 1.09368 0.91678 1.79713 1.80243 1.78707 0.22792 0.22733 0.22877 0.84998 0.91969 0.72150 0.85155 0.93237 0.62591 0.74387 1.22398 0.97461 1.01162 1.09367 0.91678 1.79709 1.80242 1.78711 0.22792 0.22734 0.22876 0.84948 0.91958 0.72212 0.85080 0.93221 0.62684 1.13254 0.85914 0.97943 0.85342 1.27475 1.06187 1.04132 0.39573 0.22571 0.37849 1.13258 0.85907 0.98729 0.84947 1.32869 1.04377 0.98822 0.41245 0.18788 0.33812 1.15911 0.83116 0.81966 0.75246 0.97143 0.96886 1.18565 0.19519 0.13317 0.49410 1.15921 0.83108 0.82951 0.73648 0.96288 0.97671 1.16437 0.15962 0.15040 0.50221 1.17421 0.81413 0.71981 0.69135 0.87991 0.89026 0.93026 0.16966 0.17343 0.24731 1.17437 0.81377 0.75270 0.42825 0.89477 0.92297 0.77148 -0.08162 -0.16267 0.20914 1.17436 0.81366 0.75303 0.48085 0.92964 0.91045 0.76689 -0.15952 -0.13819 0.22578 1.17439 0.81376 0.75427 0.42523 0.93084 0.88841 0.76270 -0.15432 -0.09267 0.20962 1.17435 0.81372 0.75300 0.46593 0.90174 0.93002 0.77926 -0.08314 -0.10090 0.22220 1.17428 0.81393 0.74333 0.60080 0.91674 0.94782 0.77820 0.08993 0.21749 0.23232 1.17435 0.81404 0.74809 0.56565 0.91336 0.94427 0.76601 0.08147 0.16830 0.23953 1.17436 0.81404 0.74833 0.56863 0.93598 0.91969 0.76638 0.16087 0.09039 0.24629 1.17437 0.81403 0.75046 0.55425 0.93849 0.91993 0.75876 0.16128 0.06749 0.23898 1.17439 0.81405 0.76420 0.30830 0.79402 0.95697 0.81755 -0.10832 -0.24828 0.20263 1.17433 0.81411 0.74461 0.56181 0.92429 0.90062 0.80338 0.19619 0.10082 0.27430 1.17442 0.81416 0.75599 0.52479 0.93084 0.91475 0.75380 0.10243 0.01195 0.24917 1.17442 0.81413 0.75488 0.52769 0.90783 0.93922 0.75472 -0.03756 0.15701 0.24798 1.17446 0.81440 0.79213 0.11717 0.83149 0.86783 0.79439 0.08843 0.05788 0.14533 1.17453 0.81423 0.79189 0.17828 0.86338 0.86351 0.75600 -0.02575 0.01703 0.15809 1.17461 0.81384 0.72041 0.96960 0.82773 0.95027 0.72246 0.15731 0.27266 0.12310 0.50501 0.24996 0.50501 0.24996 0.50545 0.18251 0.51607 0.24046 0.51630 0.24231 0.51506 0.23475 0.51568 0.26917 0.51589 0.25777 0.51569 0.25499 0.49952 0.20596 0.49765 0.20796 0.51029 0.17990 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 Cl Cl O O N N 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 0.063823 0.063792 -0.202408 -0.127546 -0.510789 -0.472474 -0.690336 0.276845 0.243029 0.287769 0.143837 -0.514853 -0.415073 -0.424962 -0.378038 0.524491 -0.494474 -0.232290 -0.240319 0.316486 0.408810 -0.731985 0.245029 0.245029 0.312042 0.243467 0.241390 0.250191 0.215149 0.226342 0.229315 0.294521 0.294388 0.309804 0.00000 -1.03667409e+00 -3.02914682e+00 -8.24490289e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6350 -7.6993 -0.0021 8.1377 -139.9381 -130.0532 -146.5874 -25.0939 -0.0201 -0.0016 -1.0785 8.8063 -7.7279 -25.0939 -0.0201 -0.0016 -531.3834 -35.3179 -0.0729 -140.4939 -121.8523 -0.0827 -83.6216 -0.2844 -0.0292 0.0232 -17467.8741 -1654.6476 -494.9521 -520.6376 -0.8054 -161.5993 0.0887 -0.0353 0.1478 -3037.6541 -3019.5913 -420.0655 0.0193 -0.0718 46.6570 0 -1795.7094682 8.41E-9 3.745E-5 -0.8018306,6.5472991,-5.7454685,-18.656718,-0.0149402,-0.001209 C01 [X(C16H12Cl2N2O2)] -1.0366741 -3.0291468 -0.0008245 @ 0.000007229 0.000001513 -0.000004447 0.000018889 0.000006395 -0.000005682 0.000007806 -0.000046287 -0.000019093 -0.000024328 0.000032050 -0.000091926 0.000070774 -0.000011504 -0.000007599 -0.000099492 -0.000057438 -0.000055764 -0.000008814 -0.000003300 0.000000408 0.000004452 -0.000005088 -0.000000522 0.000009885 0.000018125 -0.000000053 0.000013145 -0.000008386 -0.000000247 -0.000008832 -0.000004766 -0.000000094 -0.000005083 0.000005689 0.000000896 -0.000012660 -0.000000852 0.000000962 -0.000007633 0.000012233 0.000000036 -0.000000134 0.000009186 0.000000041 -0.000065932 -0.000003049 -0.000001381 0.000029171 0.000011552 -0.000000709 -0.000007236 -0.000014676 -0.000000165 0.000014281 0.000005097 -0.000000076 0.000022051 0.000078022 0.000035857 0.000164700 0.000002984 0.000216971 -0.000118663 -0.000028129 -0.000050370 -0.000000606 -0.000000480 0.000002077 -0.000000652 -0.000000433 -0.000002050 0.000000234 -0.000004386 0.000000025 -0.000009894 -0.000006406 -0.000000025 -0.000006849 -0.000009425 0.000000027 0.000012350 0.000001595 -0.000000034 0.000004827 -0.000010240 -0.000000275 -0.000003772 0.000010977 -0.000000003 -0.000004278 0.000005591 -0.000000007 -0.000010720 0.000000283 -0.000002060 0.000006158 -0.000007671 -0.000011301 0.000009624 0.000021224 -0.000003419 323.0893999999998 AuxInfo=1/0/N:18,19,14,15,13,17,7,12,10,8,16,11,9,22,21,20,1,2,5,6,4,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s9;s8;s10;s11;s5s12;s13s16;s14;s15s18;s3s5s6;s4s6;s1s2s21;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000282629 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.0893999999998 0 1 AuxInfo=1/0/N:18,19,14,15,13,17,7,12,10,8,16,11,9,22,21,20,1,2,5,6,4,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s9;s8;s10;s11;s5s12;s13s16;s14;s15s18;s3s5s6;s4s6;s1s2s21;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22299.inp" -scrdir="/scratch/" chk=000282629-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 000282629 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 35 16 16 14 14 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 34.9688527 34.9688527 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 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 3 0 0 2 2 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 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| 0.000217 0.000038 0.004490 0.000967 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.471474e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.6515069835 260 600 260 86 86 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 34 34 34 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 0 323.0893999999998 AuxInfo=1/0/N:18,19,14,15,13,17,7,12,10,8,16,11,9,22,21,20,1,2,5,6,4,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s9;s8;s10;s11;s5s12;s13s16;s14;s15s18;s3s5s6;s4s6;s1s2s21;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068195 0.000000 5.500914 5.502474 0.000000 3.235617 3.236405 2.878451 0.000000 5.956757 5.959150 2.358690 4.347022 0.000000 3.763835 3.764930 2.375420 2.370342 2.339933 0.000000 11.566206 11.569519 6.674949 9.518695 5.763033 8.029986 0.000000 10.098784 10.101985 5.363425 8.148825 4.254187 6.545667 1.523785 0.000000 9.374493 9.377393 4.278874 7.144618 3.761922 5.852787 2.420603 1.427557 0.000000 11.674521 11.677614 6.468672 9.345136 6.110612 8.199469 1.525478 2.382515 2.357551 0.000000 10.446153 10.448981 5.138333 7.999991 5.105356 7.025108 2.420996 2.356161 1.475547 1.428495 0.000000 7.991940 7.994578 2.912718 5.755958 2.504298 4.463824 3.765356 2.479260 1.410219 3.736760 2.612690 0.000000 9.580110 9.583385 5.411136 7.979581 3.736809 6.072638 2.655756 1.404998 2.450058 3.770419 3.685487 2.867485 0.000000 12.883180 12.886252 7.591007 10.440889 7.452178 9.465730 2.651810 3.769258 3.691724 1.405784 2.460101 5.014311 5.136006 0.000000 10.564860 10.567360 5.170979 7.894870 5.745156 7.338017 3.761587 3.741814 2.626037 2.468479 1.412449 3.299995 5.016257 2.861141 0.000000 7.325206 7.327964 2.999359 5.517214 1.430367 3.729435 4.332715 2.826533 2.423707 4.735129 3.848263 1.418411 2.465660 6.103491 4.696422 0.000000 8.219902 8.222984 4.397314 6.755471 2.425456 4.728175 3.900563 2.430542 2.803248 4.745654 4.259690 2.468646 1.412554 6.150638 5.396385 1.423987 0.000000 12.975256 12.978064 7.604916 10.354243 7.897912 9.694660 3.901460 4.749701 4.270412 2.431781 2.815073 5.393920 6.154175 1.417864 2.460354 6.663326 6.979995 0.000000 11.891039 11.893555 6.520739 9.168602 7.155199 8.732172 4.329176 4.737904 3.859159 2.819956 2.431518 4.692786 6.103825 2.463677 1.413876 6.070875 6.662401 1.417908 0.000000 5.032139 5.033861 1.251072 2.998148 1.397001 1.445365 6.709676 5.265190 4.456093 6.786827 5.586535 3.052262 4.987013 8.033524 5.902685 2.533941 3.763481 8.249701 7.302568 0.000000 2.788828 2.788832 2.958533 1.244717 3.694044 1.409183 9.250501 7.801124 6.974234 9.277977 8.015914 5.564300 7.427808 10.475864 8.129166 5.026776 6.109418 10.557215 9.476377 2.540857 0.000000 1.859013 1.858992 4.466086 2.459472 4.730487 2.438239 10.463439 8.971317 8.285109 10.625165 9.418511 6.888611 8.416880 11.870879 9.619722 6.146912 7.031705 12.026626 10.983794 3.840322 1.551707 0.000000 12.004698 12.232896 7.338515 10.150483 6.316608 8.597753 1.108032 2.193889 3.185061 2.194108 3.185021 4.461187 3.030269 3.022000 4.455183 4.910605 4.332356 4.329304 4.903666 7.317185 9.842001 11.011867 0.000000 12.230078 12.008687 7.338583 10.150919 6.316616 8.597795 1.108034 2.193892 3.185059 2.194111 3.185022 4.461187 3.030280 3.022007 4.455186 4.910612 4.332369 4.329312 4.903673 7.317199 9.842166 11.012221 1.775835 0.000000 7.575698 7.577968 2.200279 5.071565 2.756690 4.205650 4.612499 3.476206 2.193409 4.274908 2.939535 1.091019 3.958449 5.395996 3.139847 2.179828 3.455580 5.496469 4.545450 2.765175 5.093656 6.535225 5.326591 5.326595 0.000000 10.321246 10.324662 6.441818 8.917978 4.599323 6.895167 2.960917 2.182772 3.452560 4.333300 4.538468 3.962881 1.095501 5.600460 5.921795 3.454093 2.174208 6.764702 6.897749 5.920629 8.281893 9.159306 3.087237 3.087253 5.053786 0.000000 13.830269 13.833495 8.594268 11.459479 8.283084 10.380217 2.949113 4.323791 4.538678 2.182101 3.459648 5.916571 5.593005 1.096200 3.957307 6.892397 6.753908 2.185033 3.455757 8.963561 11.441861 12.803311 3.069721 3.069730 6.394009 5.864975 0.000000 9.756626 9.758817 4.390428 6.987321 5.362804 6.673665 4.607972 4.276401 2.945457 3.466401 2.187976 3.129538 5.392094 3.956820 1.095685 4.539990 5.492511 3.453478 2.182909 5.276772 7.331053 8.854632 5.320946 5.320949 2.615429 6.392870 5.052974 0.000000 7.984571 7.987650 4.893834 6.905105 2.623782 4.679145 4.817373 3.424947 3.901432 5.786350 5.356313 3.459005 2.175344 7.185862 6.488587 2.187048 1.098210 8.060525 7.760567 4.018791 6.088304 6.788760 5.146606 5.146625 4.356525 2.496583 7.730462 6.545361 0.000000 13.984765 13.987558 8.618440 11.321952 8.987545 10.750710 4.817918 5.788755 5.364741 3.426127 3.910834 6.483248 7.188384 2.180486 3.447685 7.759053 8.058725 1.095816 2.178414 9.307475 11.576282 13.061109 5.143355 5.143365 6.545965 7.741304 2.513087 4.351368 9.133836 0.000000 12.166779 12.169046 6.875377 9.347141 7.813976 9.181555 5.423721 5.771389 4.783576 3.915483 3.427026 5.436868 7.111981 3.451245 2.176423 6.848085 7.569593 2.178420 1.095607 7.787966 9.789092 11.325923 5.983451 5.983459 5.099799 7.945319 4.353531 2.511198 8.663360 2.500104 0.000000 5.826470 5.828984 3.241450 4.731930 1.022408 2.439933 6.246094 4.723219 4.495059 6.790333 5.911133 3.373771 3.916627 8.168641 6.664891 2.071448 2.505759 8.724445 8.064881 2.087624 3.846624 4.572324 6.724868 6.724906 3.756431 4.590781 8.929555 6.345670 2.250968 9.819448 8.768746 0.000000 3.842506 3.843575 3.258099 3.234285 2.451013 1.023279 8.199195 6.681556 6.193449 8.549139 7.481316 4.870605 6.001283 9.872762 7.952931 3.874410 4.598806 10.230024 9.363392 2.124503 2.078180 2.474418 8.713094 8.713061 4.820888 6.699256 10.726316 7.384804 4.314444 11.306616 9.894136 2.108676 0.000000 2.404703 2.404689 4.850199 3.378632 4.559928 2.537848 10.314368 8.796882 8.275840 10.633366 9.517506 6.922553 8.085768 11.936699 9.875079 5.987236 6.675604 12.219744 11.270020 3.974881 2.249869 1.099390 10.817985 10.818206 6.739854 8.726341 12.814203 9.203092 6.274290 13.281311 11.706898 4.169863 2.115341 0.000000 C16H12Cl2N2O2 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 0 323.0893999999998 AuxInfo=1/0/N:18,19,14,15,13,17,7,12,10,8,16,11,9,22,21,20,1,2,5,6,4,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s9;s8;s10;s11;s5s12;s13s16;s14;s15s18;s3s5s6;s4s6;s1s2s21;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6313812 0.0735225 0.0688353 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= 13530 NPrTT= 68392 LenC2= 10395 LenP2D= 32620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1795.28374218078 -1793.71029427400 1.573447906776 -1794.83192144736 -1.121627173360 -1795.63674260391 -0.804821156549 -1795.65513842092 -0.018395817004 -1795.70762634453 -0.052487923611 -1795.70890715503 -0.001280810505 -1795.70926704806 -0.000359893026 -1795.70939490006 -0.000127851997 -1795.70939880353 -0.000003903477 -1795.70946885153 -0.000070047997 -1795.70946791151 0.000000940021 -1795.70946944887 -0.000001537363 -1795.70946956359 -0.000000114717 -1795.70946970085 -0.000000137260 -1795.70946971022 -0.000000009373 -1795.70946971065 -0.000000000433 -1795.70946971076 -0.000000000103 -1795.70946971072 0.000000000042 -1795.70946971 19 1.788922398170e+03 -7.825873789228e+03 2.441590414364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539484. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.19D+02 1.39D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.83D+02 2.62D+00. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.12D-01 1.18D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.29D-04 2.02D-03. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.28D-07 4.90D-05. 23 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.30D-11 7.92D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.95D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 526 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.410 -9.742 229.334 0.046 0.002 114.710 561.006 -1.699 518.142 0.112 -0.015 196.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2811.800S 2018-03-30T21:42:55.000+02:00 -100.72535 -100.72534 -18.77568 -18.76438 -14.08274 -14.07078 -10.06573 -10.05119 -10.04358 -9.97142 -9.92392 -9.92047 -9.92032 -9.91945 -9.91661 -9.91619 -9.91420 -9.91059 -9.90891 -9.90861 -9.90769 -9.90738 -9.20388 -9.20386 -7.03045 -7.03044 -7.01596 -7.01596 -7.01504 -7.01503 -1.00573 -0.98283 -0.90292 -0.87699 -0.83508 -0.81387 -0.77409 -0.76589 -0.73547 -0.70319 -0.69260 -0.67261 -0.65632 -0.63461 -0.60582 -0.58439 -0.56457 -0.55123 -0.54387 -0.52959 -0.52014 -0.49919 -0.48317 -0.44981 -0.44532 -0.44419 -0.42463 -0.41834 -0.41499 -0.40881 -0.40630 -0.39567 -0.38743 -0.38548 -0.38107 -0.37383 -0.37110 -0.36517 -0.34115 -0.33304 -0.32380 -0.32072 -0.30310 -0.30272 -0.29671 -0.29269 -0.28719 -0.28325 -0.27948 -0.27062 -0.25730 -0.25582 -0.22563 -0.22553 -0.21421 -0.19885 -0.10414 -0.07703 -0.06936 -0.05347 -0.03666 -0.01702 -0.01138 -0.00211 0.01531 0.04807 0.06975 0.07369 0.08217 0.08843 0.09713 0.10796 0.11680 0.12446 0.13001 0.13093 0.13096 0.13657 0.15334 0.16946 0.17460 0.18675 0.19041 0.19176 0.20449 0.21298 0.22051 0.22088 0.23088 0.24086 0.25015 0.25056 0.25820 0.25963 0.26533 0.27365 0.28113 0.28492 0.29474 0.29541 0.29719 0.30007 0.30990 0.31475 0.32084 0.32772 0.33243 0.34232 0.35207 0.35500 0.35595 0.36455 0.36802 0.36897 0.37262 0.37565 0.37880 0.38294 0.40690 0.41018 0.41244 0.41741 0.42457 0.43255 0.44365 0.44383 0.45709 0.46047 0.46891 0.47277 0.49024 0.50238 0.50846 0.51467 0.51605 0.52816 0.54004 0.54914 0.56926 0.58119 0.58326 0.58940 0.59686 0.60605 0.61312 0.61664 0.63788 0.64453 0.66751 0.68343 0.69095 0.69795 0.70263 0.71416 0.71943 0.72879 0.73660 0.74396 0.77042 0.77448 0.77469 0.77925 0.78734 0.81608 0.82787 0.86154 0.89398 0.90098 0.91732 0.93249 0.93360 0.93763 0.95919 0.96639 0.97499 0.98466 0.99082 1.00485 1.02719 1.04186 1.05258 1.09304 1.12007 1.13289 1.14175 1.15988 1.16565 1.18409 1.20645 1.22513 1.24965 1.29178 1.30707 1.38571 1.39658 1.43874 1.45733 1.47535 1.64881 1.69395 5.85078 5.86435 5.87405 5.87968 5.88639 5.89652 8.59734 8.65952 22.26823 22.36373 22.37268 22.45004 22.50314 22.52641 22.57199 22.58878 22.62194 22.63764 22.67451 22.70367 22.71982 22.74174 22.78291 22.82018 31.41796 31.48049 41.51170 41.52417 217.47285 217.53229 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 Cl Cl O O N N 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 0.063824 0.063793 -0.202409 -0.127544 -0.510792 -0.472476 -0.690325 0.276827 0.243030 0.287761 0.143832 -0.514836 -0.415053 -0.424949 -0.378037 0.524468 -0.494468 -0.232292 -0.240320 0.316488 0.408808 -0.731990 0.245031 0.245030 0.312034 0.243464 0.241386 0.250189 0.215151 0.226343 0.229316 0.294522 0.294388 0.309805 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 Cl Cl O O N N C C C C C C C C C C C C C C C C 0.063824 0.063793 -0.202409 -0.127544 -0.216270 -0.178088 -0.200264 0.276827 0.243030 0.287761 0.143832 -0.202802 -0.171589 -0.183563 -0.127848 0.524468 -0.279317 -0.005950 -0.011004 0.316488 0.408808 -0.422185 0.00000 1.05277854e+00 3.02358166e+00 -1.48775305e-03 3.59409599e+02 -9.74195372e+00 2.29333764e+02 4.61327971e-02 2.31553434e-03 1.14709758e+02 -28.1236 -17.1224 -3.6540 -1.0844 0.0015 0.0017 0.0022 5.8700 26.0907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.0364 -16.9515 26.0886 43.6717 45.4532 86.4959 105.8775 109.5301 130.7283 162.5080 197.6004 212.2562 217.1915 253.2295 265.1525 276.1657 323.8595 330.7141 351.3337 414.5102 417.2033 436.9935 475.4014 500.5715 510.3484 515.4297 588.8721 614.3622 622.3677 626.0117 627.5756 634.6200 701.5949 704.5901 711.9835 735.9140 740.3250 760.3496 779.8338 782.3343 800.0545 810.6016 817.1579 872.7371 887.0916 919.7772 933.2343 947.3170 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