Gaussian 09 GINC-KIMIK2025 CBGUSER 000150346 EM64L-G09RevD.01 3-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 335.10009999999977 0 1 AuxInfo=1/0/N:22,23,12,13,18,19,7,10,11,20,21,8,9,16,17,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s8;s9;s5;s6;s1s10s14;s2s11s15;s12s14;s13s15;s3s5;s4s6;s20;s21;s7;s7;s10;s11;s12;s13;s18;s19;s5;s6;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20885.inp" -scrdir="/scratch/" chk=000150346.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 000150346 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 35 35 16 16 14 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 19 20 21 22 22 22 23 23 23 16 17 20 21 14 20 32 15 21 33 8 9 24 25 10 12 11 13 16 26 17 27 18 28 19 29 16 18 17 19 30 31 22 23 34 35 36 37 38 39 1.7278 1.7278 1.2267 1.2267 1.3981 1.3995 1.0178 1.3982 1.3995 1.018 1.4913 1.5155 1.0991 1.0991 1.3948 1.3949 1.3829 1.3829 1.3948 1.0878 1.3949 1.087 1.3948 1.0869 1.3949 1.0861 1.3949 1.3949 1.3949 1.3947 1.0798 1.0799 1.5081 1.508 1.0937 1.0935 1.0936 1.0937 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 20 15 15 21 8 8 8 9 9 24 7 7 10 7 7 11 8 8 16 9 9 17 8 8 18 9 9 19 5 5 16 6 6 17 1 1 10 2 2 11 12 12 14 13 13 15 3 3 5 4 4 6 20 20 20 34 34 35 21 21 21 37 37 38 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 23 23 23 23 23 23 20 32 32 21 33 33 9 24 25 24 25 25 10 12 12 11 13 13 16 26 26 17 27 27 18 28 28 19 29 29 16 18 18 17 19 19 10 14 14 11 15 15 14 30 30 15 31 31 5 22 22 6 23 23 34 35 36 35 36 36 37 38 39 38 39 39 128.0338 115.0353 116.931 128.0382 115.0261 116.9356 113.934 109.9231 109.9316 109.3972 109.3991 103.7648 120.0306 119.9671 120.0022 119.1557 119.1015 121.7428 120.0046 119.8689 120.1265 119.1317 120.5099 120.3584 119.9932 120.7033 119.3035 119.1214 121.336 119.5426 121.4493 118.5524 119.9982 121.4465 118.5487 120.0049 118.4956 121.5104 119.994 118.4951 121.5136 119.9913 120.0077 115.0399 124.9524 120.008 115.0309 124.9611 127.5297 120.8025 111.6674 127.5246 120.8012 111.674 109.7324 109.8147 109.8511 108.9872 109.5436 108.8917 109.734 109.8246 109.8482 108.9866 109.5367 108.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 32 32 14 14 32 32 21 21 33 33 15 15 33 33 9 9 24 24 25 25 8 8 24 24 25 25 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 3 3 3 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 16 18 16 18 3 22 3 22 17 19 17 19 4 23 4 23 10 12 10 12 10 12 11 13 11 13 11 13 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 1 14 1 14 2 15 2 15 14 30 14 30 15 31 15 31 1 10 1 10 12 30 12 30 2 11 2 11 13 31 13 31 34 35 36 34 35 36 37 38 39 37 38 39 -179.9502 -0.0022 0.0567 -179.9953 0.2042 179.9989 -179.8028 -0.0081 -179.9495 0.0053 0.0531 -179.9921 0.191 179.9932 -179.8117 -0.0094 -89.8987 90.0056 33.2876 -146.8081 146.9059 -33.1898 -89.9028 89.9981 146.6251 -33.4739 33.5818 -146.5173 179.8982 -0.1056 -0.0061 179.9901 -179.9022 0.1068 0.0021 -179.9888 179.8955 -0.1104 -0.0028 179.9914 -179.8997 0.1061 -0.0014 -179.9956 -179.9471 0.0126 0.0567 -179.9836 -179.9499 0.0143 0.056 -179.9798 -0.0047 179.9744 179.9864 -0.0346 -0.006 179.9836 179.9883 -0.0221 -0.1095 179.932 179.9433 -0.0152 -179.9375 0.0857 0.0113 -179.9656 -0.1046 179.9323 179.9413 -0.0218 -179.9379 0.0736 0.0176 -179.971 117.9304 -1.8481 -121.5827 -61.8801 178.3415 58.6069 117.9762 -1.8086 -121.5462 -61.8412 178.3739 58.6364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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 39 39 39 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= 15931 NPrTT= 79930 LenC2= 12444 LenP2D= 38114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.59D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00072 0.00208 0.00521 0.01036 0.01499 0.01532 0.01650 0.01702 0.01709 0.01737 0.01776 0.01990 0.02035 0.02062 0.02110 0.02145 0.02156 0.02158 0.02162 0.02175 0.02176 0.02208 0.02211 0.02235 0.02257 0.02343 0.02359 0.03349 0.04422 0.04814 0.06385 0.06657 0.06899 0.07583 0.07809 0.10361 0.12699 0.13593 0.15293 0.15723 0.15803 0.15899 0.15981 0.16001 0.16005 0.16006 0.16041 0.16061 0.16204 0.16437 0.16671 0.17383 0.21618 0.22257 0.22554 0.22641 0.22850 0.23462 0.23699 0.24217 0.24584 0.24711 0.24946 0.24997 0.25020 0.25405 0.25865 0.26647 0.27869 0.30605 0.31286 0.31586 0.31986 0.32750 0.33807 0.33851 0.34350 0.34374 0.34388 0.34414 0.34492 0.34674 0.34691 0.35076 0.35167 0.35182 0.35286 0.35751 0.36147 0.39399 0.42491 0.42928 0.43175 0.43471 0.44485 0.44670 0.44900 0.45648 0.45887 0.46123 0.46144 0.46449 0.46503 0.47086 0.47655 0.48403 0.50998 0.61878 0.89036 0.92498 RFO step: Lambda=-7.70049405D-08. 1 2 3 0.00154136 0.00000222 0.00000000 0.00000207 0.00000013 0.00000013 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 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 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 3.48062 3.48073 2.39260 2.39259 2.67638 2.64310 1.93650 2.67632 2.64306 1.93650 2.88547 2.88516 2.09417 2.09412 2.68170 2.67455 2.68180 2.67449 2.64475 2.06805 2.64470 2.06806 2.66409 2.07199 2.66411 2.07199 2.68871 2.68666 2.68874 2.68665 2.06253 2.06255 2.88404 2.88403 2.08604 2.08504 2.08539 2.08547 2.08559 2.08543 2.23806 2.00169 2.04344 2.23782 2.00186 2.04350 2.01279 1.90866 1.88921 1.88947 1.90874 1.84804 2.10520 2.11741 2.06015 2.10486 2.11779 2.06012 2.08905 2.10152 2.09260 2.08908 2.10157 2.09252 2.12965 2.08325 2.07028 2.12965 2.08328 2.07025 2.08166 2.16105 2.04047 2.08177 2.16094 2.04046 2.06407 2.07206 2.14705 2.06409 2.07207 2.14703 2.09998 2.12211 2.06110 2.10001 2.12206 2.06111 2.15868 2.12741 1.99709 2.15855 2.12740 1.99723 1.90128 1.90043 1.98928 1.87046 1.89846 1.90035 1.90074 1.90088 1.98956 1.87049 1.89944 1.89914 -3.13749 0.00797 0.00171 -3.13602 -0.00291 3.13566 3.14113 -0.00348 -3.13761 0.00746 0.00236 -3.13575 -0.00072 3.14115 -3.14066 0.00121 -0.85085 2.32265 1.28284 -1.82684 -2.99470 0.17880 -0.85584 2.31738 -2.99978 0.17345 1.27758 -1.83238 -3.10572 0.04253 0.00499 -3.12994 3.10584 -0.03477 -0.00464 3.13794 -3.10594 0.04225 0.00504 -3.12996 3.10591 -0.03462 -0.00483 3.13782 3.13975 -0.00200 -0.00846 3.13297 3.13968 -0.00189 -0.00847 3.13315 0.00115 3.14105 -3.14143 -0.00153 0.00131 3.14151 -3.14134 -0.00113 0.00192 -3.13951 3.13991 -0.00152 3.13975 -0.00020 0.00194 -3.13802 0.00160 -3.14001 3.13995 -0.00167 3.14013 -0.00012 0.00195 -3.13830 1.05840 -0.97605 -3.10132 -2.08023 2.16851 0.04323 1.01465 -1.01978 3.13917 -2.12722 2.12154 -0.00269 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00005 -0.00003 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0.00013 0.00001 -0.00028 -0.00031 -0.00006 -0.00009 0.00009 0.00011 -0.00005 -0.00003 0.00004 -0.00004 0.00018 0.00010 -0.00004 -0.00007 0.00007 0.00004 0.00012 -0.00013 0.00011 -0.00014 -0.00006 0.00009 -0.00004 0.00012 -0.00013 -0.00004 -0.00005 0.00004 0.00002 0.00005 -0.00008 -0.00005 0.00001 -0.00014 0.00011 -0.00003 0.00004 0.00029 -0.00008 0.00017 -0.00016 -0.00025 -0.00004 -0.00013 -0.00034 -0.00032 -0.00029 -0.00052 -0.00051 -0.00047 0.00126 0.00139 0.00121 0.00111 0.00124 0.00106 -0.00002 -0.00007 0.00002 0.00003 -0.00001 -0.00007 -0.00001 0.00007 -0.00001 -0.00002 -0.00008 0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00007 -0.00003 0.00001 0.00007 -0.00003 -0.00014 0.00010 0.00004 0.00013 -0.00008 -0.00005 -0.00005 -0.00003 0.00004 -0.00012 0.00015 0.00002 -0.00008 0.00005 0.00003 0.00007 -0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00010 0.00004 -0.00013 0.00012 0.00000 -0.00001 0.00006 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00014 0.00018 0.00008 -0.00032 0.00024 -0.00016 0.00002 0.00027 -0.00018 0.00011 -0.00008 -0.00021 0.00003 0.00031 -0.00025 0.00004 0.00005 0.00060 0.00065 0.00037 0.00042 0.00009 0.00025 0.00032 0.00049 0.00070 0.00084 0.00032 0.00046 -0.00049 -0.00030 -0.00010 0.00009 0.00085 0.00110 0.00062 0.00087 0.00065 0.00090 -0.00012 0.00010 0.00005 0.00027 0.00002 0.00024 0.00035 0.00023 0.00011 -0.00002 -0.00031 -0.00033 -0.00007 -0.00008 0.00022 0.00019 0.00000 -0.00003 -0.00009 -0.00018 0.00012 0.00004 -0.00005 -0.00004 0.00007 0.00008 0.00012 -0.00013 0.00015 -0.00010 -0.00004 0.00011 -0.00003 0.00012 -0.00013 -0.00001 -0.00005 0.00008 -0.00001 -0.00002 -0.00005 -0.00007 0.00006 -0.00008 0.00011 -0.00004 0.00000 0.00025 -0.00013 0.00012 -0.00013 -0.00024 0.00001 -0.00011 -0.00511 -0.00481 -0.00490 -0.00527 -0.00498 -0.00507 -0.00382 -0.00342 -0.00371 -0.00401 -0.00361 -0.00390 3.48060 3.48067 2.39262 2.39261 2.67638 2.64303 1.93649 2.67639 2.64305 1.93647 2.88540 2.88518 2.09417 2.09414 2.68166 2.67458 2.68179 2.67451 2.64476 2.06805 2.64472 2.06808 2.66407 2.07199 2.66412 2.07199 2.68872 2.68666 2.68876 2.68664 2.06254 2.06253 2.88401 2.88399 2.08602 2.08512 2.08537 2.08548 2.08566 2.08540 2.23791 2.00179 2.04348 2.23795 2.00178 2.04346 2.01274 1.90862 1.88925 1.88934 1.90889 1.84806 2.10511 2.11746 2.06018 2.10493 2.11773 2.06011 2.08906 2.10152 2.09258 2.08909 2.10156 2.09252 2.12962 2.08325 2.07032 2.12967 2.08327 2.07024 2.08171 2.16095 2.04051 2.08165 2.16107 2.04047 2.06407 2.07212 2.14700 2.06411 2.07205 2.14703 2.09998 2.12214 2.06107 2.10000 2.12207 2.06112 2.15863 2.12727 1.99728 2.15864 2.12708 1.99747 1.90111 1.90045 1.98955 1.87029 1.89857 1.90027 1.90053 1.90091 1.98987 1.87024 1.89948 1.89919 -3.13688 0.00862 0.00208 -3.13560 -0.00282 3.13592 3.14145 -0.00299 -3.13692 0.00830 0.00268 -3.13529 -0.00121 3.14085 -3.14076 0.00130 -0.85001 2.32374 1.28346 -1.82597 -2.99405 0.17970 -0.85596 2.31749 -2.99973 0.17372 1.27759 -1.83214 -3.10537 0.04276 0.00510 -3.12996 3.10552 -0.03509 -0.00471 3.13786 -3.10572 0.04244 0.00505 -3.12998 3.10582 -0.03480 -0.00471 3.13786 3.13970 -0.00204 -0.00840 3.13305 3.13980 -0.00201 -0.00832 3.13305 0.00111 3.14116 -3.14146 -0.00141 0.00117 3.14150 -3.14139 -0.00105 0.00191 -3.13954 3.13985 -0.00159 3.13981 -0.00029 0.00205 -3.13805 0.00161 -3.13977 3.13982 -0.00155 3.14001 -0.00037 0.00196 -3.13841 1.05330 -0.98086 -3.10622 -2.08550 2.16353 0.03817 1.01083 -1.02320 3.13546 -2.13122 2.11793 -0.00659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.007161 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.824653e-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 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 19 20 21 22 22 22 23 23 23 16 17 20 21 14 20 32 15 21 33 8 9 24 25 10 12 11 13 16 26 17 27 18 28 19 29 16 18 17 19 30 31 22 23 34 35 36 37 38 39 1.8419 1.8419 1.2661 1.2661 1.4163 1.3987 1.0248 1.4162 1.3986 1.0247 1.5269 1.5268 1.1082 1.1082 1.4191 1.4153 1.4191 1.4153 1.3995 1.0944 1.3995 1.0944 1.4098 1.0965 1.4098 1.0965 1.4228 1.4217 1.4228 1.4217 1.0914 1.0915 1.5262 1.5262 1.1039 1.1034 1.1035 1.1036 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 20 15 15 21 8 8 8 9 9 24 7 7 10 7 7 11 8 8 16 9 9 17 8 8 18 9 9 19 5 5 16 6 6 17 1 1 10 2 2 11 12 12 14 13 13 15 3 3 5 4 4 6 20 20 20 34 34 35 21 21 21 37 37 38 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 23 23 23 23 23 23 20 32 32 21 33 33 9 24 25 24 25 25 10 12 12 11 13 13 16 26 26 17 27 27 18 28 28 19 29 29 16 18 18 17 19 19 10 14 14 11 15 15 14 30 30 15 31 31 5 22 22 6 23 23 34 35 36 35 36 36 37 38 39 38 39 39 128.2313 114.6882 117.0803 128.2177 114.6981 117.0842 115.3243 109.3581 108.2436 108.2585 109.363 105.885 120.6189 121.3186 118.0382 120.5995 121.3403 118.0363 119.6935 120.4082 119.8972 119.6953 120.4108 119.8928 122.0198 119.3616 118.6186 122.0201 119.363 118.6169 119.2701 123.819 116.9106 119.2767 123.813 116.91 118.2627 118.7202 123.0171 118.2634 118.7206 123.0159 120.3201 121.5877 118.0921 120.3216 121.5852 118.0931 123.6832 121.8915 114.4251 123.6759 121.891 114.4331 108.9353 108.8869 113.9774 107.1696 108.7737 108.882 108.9042 108.9123 113.9937 107.1712 108.8301 108.8127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 20 20 32 32 14 14 32 32 21 21 33 33 15 15 33 33 9 9 24 24 25 25 8 8 24 24 25 25 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 3 3 3 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 16 18 16 18 3 22 3 22 17 19 17 19 4 23 4 23 10 12 10 12 10 12 11 13 11 13 11 13 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 1 14 1 14 2 15 2 15 14 30 14 30 15 31 15 31 1 10 1 10 12 30 12 30 2 11 2 11 13 31 13 31 34 35 36 34 35 36 37 38 39 37 38 -179.7648 0.4567 0.098 -179.6806 -0.1667 179.6603 179.9734 -0.1997 -179.7721 0.4276 0.1352 -179.6651 -0.0411 179.9749 -179.9465 0.0695 -48.7504 133.078 73.5013 -104.6704 -171.5837 10.2446 -49.0361 132.7763 -171.8747 9.9377 73.1998 -104.9879 -177.9445 2.4371 0.286 -179.3325 177.9513 -1.992 -0.2661 179.7906 -177.9572 2.4205 0.289 -179.3333 177.9556 -1.9835 -0.277 179.7839 179.8946 -0.1147 -0.4849 179.5057 179.8904 -0.108 -0.4853 179.5162 0.0659 179.9687 -179.9905 -0.0876 0.0749 179.9955 -179.9856 -0.0649 0.1098 -179.8808 179.9035 -0.0871 179.8945 -0.0117 0.1111 -179.7951 0.092 -179.9096 179.9059 -0.0957 179.9165 -0.0069 0.1118 -179.8116 60.6421 -55.9233 -177.6925 -119.1883 124.2463 2.4771 58.1352 -58.4289 179.8614 -121.8805 121.5554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 335.10009999999977 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AuxInfo=1/0/N:22,23,12,13,18,19,7,10,11,20,21,8,9,16,17,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s8;s9;s5;s6;s1s10s14;s2s11s15;s12s14;s13s15;s3s5;s4s6;s20;s21;s7;s7;s10;s11;s12;s13;s18;s19;s5;s6;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.168666 0.000000 5.352487 9.351722 0.000000 9.342745 5.352491 12.899486 0.000000 3.024284 8.192238 2.350222 11.336362 0.000000 8.186242 3.024486 11.340117 2.350119 9.890581 0.000000 5.343489 5.343160 6.775766 6.774929 5.819380 5.819203 0.000000 4.123085 5.641792 5.356495 7.809655 4.293068 6.628648 1.526927 0.000000 5.639775 4.123194 7.811628 5.355709 6.628782 4.293064 1.526759 2.580085 0.000000 2.791489 5.708468 5.390762 7.758606 3.753033 6.605828 2.559806 1.419096 3.098310 0.000000 5.708316 2.791531 7.764004 5.390163 6.609220 3.753039 2.559458 3.099960 1.419150 3.470361 0.000000 4.619636 6.387635 4.261768 9.085466 3.776968 7.767481 2.565396 1.415312 3.761214 2.430049 4.062536 0.000000 6.381911 4.619717 9.085114 4.260885 7.764570 3.776906 2.565489 3.759681 1.415277 4.058367 2.430041 5.026561 0.000000 2.816987 7.182346 2.977885 10.131173 1.416281 8.736968 4.404524 2.878051 5.260520 2.480551 5.336063 2.456101 6.417351 0.000000 7.176876 2.817060 10.134277 2.977441 8.736712 1.416247 4.404385 5.260304 2.878074 5.332712 2.480529 6.419915 2.456119 7.515488 0.000000 1.841866 6.493728 4.385751 8.973775 2.449629 7.708988 3.840620 2.437254 4.444663 1.399543 4.599463 2.777862 5.439743 1.422802 6.515626 0.000000 6.491398 1.841925 8.979229 4.385378 7.711599 2.449697 3.840332 4.445638 2.437300 4.598037 1.399516 5.443757 2.777885 6.518194 1.422820 5.671349 0.000000 4.125820 7.111701 2.905119 10.154685 2.503700 8.737490 3.871370 2.471117 4.951034 2.830438 5.081075 1.409776 6.213613 1.421720 7.446283 2.424194 6.392276 0.000000 7.104671 4.125879 10.155142 2.904299 8.734738 2.503592 3.871377 4.949757 2.471097 5.076529 2.830401 6.214445 1.409785 7.444006 1.421711 6.387926 2.424194 7.340227 0.000000 4.384915 9.169447 1.266110 12.590425 1.398666 11.066140 6.810118 5.304729 7.724864 5.004323 7.662203 4.480279 8.931413 2.532555 9.905602 3.786834 8.802079 3.074237 9.938239 0.000000 9.161292 4.385182 12.592508 1.266102 11.064141 1.398648 6.809707 7.723834 5.304426 7.657562 5.004142 8.933268 4.479860 9.904113 2.532361 8.797760 3.786790 9.939566 3.073796 12.284129 0.000000 4.964500 10.255666 2.444163 13.717805 2.459832 12.183795 8.218589 6.696572 9.057658 6.210198 8.944833 5.973242 10.219289 3.834886 11.089772 4.877550 10.000984 4.577049 11.165772 1.526166 13.384596 0.000000 10.244481 4.965228 13.720015 2.444146 12.180686 2.459923 8.218409 9.056442 6.696499 8.938898 6.210340 10.221661 5.972929 11.087493 3.834866 9.995097 4.877822 11.167316 4.576677 13.384044 1.526162 14.423450 0.000000 5.600364 6.228847 7.264680 6.857465 6.251035 6.269359 1.108188 2.163646 2.149245 2.950972 3.447603 3.179921 2.622042 4.867557 4.868247 4.226028 4.585000 4.413186 4.029808 7.265595 7.090074 8.642154 8.565914 0.000000 6.228507 5.597377 6.858164 7.265325 6.269139 6.250851 1.108160 2.149176 2.163541 3.447386 2.948446 2.621964 3.182172 4.868004 4.867542 4.584744 4.224311 4.029641 4.414813 7.090238 7.266006 8.565993 8.643254 1.768715 0.000000 2.896596 5.471357 6.421783 6.930791 4.613601 5.946876 2.775922 2.187143 2.869920 1.094364 3.328918 3.430717 3.513258 3.462230 4.730744 2.164070 4.227695 3.924600 4.396305 5.936057 6.892777 7.033792 8.182737 2.997438 3.827609 0.000000 5.474750 2.896548 6.938971 6.421230 5.953741 4.613605 2.775510 2.873308 2.187225 3.331679 1.094370 3.519427 3.430732 4.737448 3.462192 4.232472 2.164004 4.403652 3.924568 6.900737 5.935918 8.192630 7.034026 3.827876 2.993037 3.497691 0.000000 5.716070 6.677662 4.678481 9.369666 4.660039 8.067797 2.768950 2.174187 4.033183 3.426399 4.357840 1.096451 5.284525 3.439725 6.715985 3.874265 5.742840 2.161118 6.491930 5.147036 9.229479 6.671064 10.523139 3.372973 2.365653 4.343614 3.808057 0.000000 6.670854 5.716152 9.367140 4.677461 8.062884 4.659930 2.769284 4.030783 2.174171 4.352986 3.426415 5.282930 1.096452 6.711572 3.439725 5.737501 3.874288 6.489148 2.161107 9.225343 5.146507 10.517698 6.670557 2.365640 3.376868 3.802145 4.343667 5.505273 0.000000 4.978399 7.862833 2.171995 11.137441 2.732308 9.659234 4.753014 3.463955 5.883219 3.921815 5.954945 2.188757 7.177016 2.161926 8.379088 3.410937 7.266165 1.091443 8.311469 2.764521 10.892098 4.280096 12.097006 5.290475 4.721225 5.015885 5.187509 2.506866 7.444207 0.000000 7.854284 4.978483 11.136667 2.171040 9.655040 2.732183 4.753084 5.881452 3.463923 5.949703 3.921787 7.177143 2.188747 8.375590 2.161936 7.260672 3.410957 8.310475 1.091452 10.889297 2.763974 12.093507 4.279474 4.721358 5.292816 5.179716 5.015864 7.446464 2.506810 9.296236 0.000000 2.439050 8.357272 3.233623 11.343179 1.024751 9.946840 6.283123 4.782986 6.950308 3.956919 6.912502 4.522078 7.987723 2.066000 8.860398 2.558801 7.905863 3.377555 8.873367 2.076381 11.072206 2.541448 12.146388 6.664659 6.867125 4.630429 6.337224 5.488893 8.288755 3.736040 9.747248 0.000000 8.352613 2.439472 11.348859 3.233576 9.948680 1.024749 6.283106 6.950963 4.783204 6.910081 3.957165 7.991790 4.522175 8.862285 2.066078 7.904602 2.559080 8.877682 3.377552 11.076265 2.076404 12.152257 2.541664 6.867574 6.663913 6.331140 4.630680 8.294732 5.488932 9.753172 3.735957 10.000991 0.000000 5.657823 11.211191 2.768483 14.496665 3.173960 13.049853 8.779733 7.279057 9.735912 6.851798 9.740865 6.494797 10.869322 4.477401 11.908488 5.549117 10.855518 5.105812 11.889306 2.154328 14.227663 1.103887 15.317334 9.105371 9.096783 7.689017 9.018857 7.127130 11.078143 4.709634 12.792904 3.293608 13.069222 0.000000 5.718954 10.427752 2.738926 14.229713 3.204337 12.563818 8.818276 7.308524 9.596396 6.893434 9.343774 6.509366 10.818436 4.507139 11.519845 5.593494 10.353704 5.116575 11.711043 2.153311 13.811133 1.103358 14.782108 9.341320 9.094989 7.735699 8.508135 7.131583 11.197332 4.701400 12.677051 3.340243 12.448290 1.776250 0.000000 4.421057 10.173790 3.365503 13.471636 2.567175 11.987785 8.359139 6.836451 9.080156 6.130565 8.956738 6.325148 10.162395 3.974813 10.950556 4.739307 9.926417 4.991450 11.036575 2.217166 13.142389 1.103543 14.145159 8.751533 8.835321 6.822537 8.275885 7.146607 10.467709 4.916643 11.923987 2.193242 11.958373 1.794569 1.795352 0.000000 11.207570 5.689384 14.521096 2.752525 13.063339 3.190377 8.795158 9.751098 7.294520 9.747127 6.873622 10.892050 6.503202 11.922985 4.493144 10.862433 5.572306 11.911152 5.112354 14.246380 2.153697 15.335294 1.103583 9.107021 9.126414 9.016999 7.714252 11.106620 7.130591 12.819027 4.707149 13.077263 3.318740 16.216164 15.692564 15.097938 0.000000 10.382558 5.689874 14.199413 2.754461 12.526820 3.188502 8.802988 9.573250 7.293115 9.311909 6.872379 10.797482 6.500240 11.486761 4.491680 10.317585 5.571441 11.685034 5.109188 13.776143 2.153851 14.744896 1.103649 9.083873 9.329531 8.473242 7.711505 11.182238 7.126784 12.652606 4.702193 12.406880 3.316281 15.636024 15.133083 14.389519 1.776258 0.000000 10.184727 4.421334 13.483475 3.365912 11.999809 2.567168 8.358914 9.084077 6.836597 8.962670 6.130732 10.168029 6.325215 10.960687 3.974840 9.935522 4.739477 11.045059 4.991440 13.155414 2.217374 14.162403 1.103564 8.836177 8.746975 8.280419 6.822758 10.471969 7.146618 11.933002 4.916585 11.971073 2.193027 15.099519 14.444411 13.894515 1.794971 1.794828 0.000000 0.4693012 0.0760093 0.0753433 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= 251 251 252 252 253 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 79930 LenC2= 12205 LenP2D= 37297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.38D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1835.57840796457 -1835.42405185557 0.154356108993 -1835.95824235104 -0.534190495463 -1835.97984023732 -0.021597886281 -1836.13440731080 -0.154567073484 -1836.14080601008 -0.006398699275 -1836.14181607439 -0.001010064317 -1836.14192951192 -0.000113437528 -1836.14194187845 -0.000012366531 -1836.14196256182 -0.000020683362 -1836.14196262630 -0.000000064481 -1836.14196286657 -0.000000240271 -1836.14196322570 -0.000000359134 -1836.14196323901 -0.000000013311 -1836.14196324061 -0.000000001598 -1836.14196324072 -0.000000000112 -1836.14196324077 -0.000000000044 -1836.14196324076 0.000000000013 -1836.14196324 18 1.830776163883e+03 -8.361057653075e+03 2.674250162912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60262185e-02 -1.58993967e-03 -9.72438816e-02 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 17 17 8 8 7 7 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 1 -0.018142725 0.040547694 -0.013942136 0.018238437 -0.040525211 -0.014022391 0.015092689 -0.049245021 0.012720285 -0.015057951 0.049179729 0.012710555 -0.004845967 0.004040423 -0.003232990 0.004894711 -0.004194577 -0.003281430 0.009101187 -0.000769593 0.017516519 0.007072616 -0.001520639 0.007040018 -0.030978308 0.003442568 0.022752470 -0.000156600 0.005862517 -0.000633904 0.006059722 -0.012153190 -0.004820157 -0.004201722 -0.000409007 -0.003272076 0.011093104 0.005553882 -0.007439422 -0.017287151 -0.014089601 -0.010557898 0.017247259 0.014110287 -0.010519291 0.020380293 -0.021913303 0.013740491 -0.019532586 0.020230740 0.013134934 0.019403843 -0.020612933 0.013173198 -0.018217528 0.022430834 0.012566811 -0.013893650 0.041548532 -0.011352566 0.013819937 -0.041409856 -0.011320174 -0.004383904 0.002067621 -0.003524240 0.004414158 -0.002142927 -0.003604504 0.001246146 0.006026133 0.000682049 -0.001045072 -0.006042132 0.000670826 0.001316347 0.004600113 0.001002854 -0.001574309 -0.004570043 0.001091951 0.002328477 -0.004641268 0.002373172 -0.002523519 0.004600260 0.002427420 -0.012117817 0.001015886 -0.007678911 0.012268787 -0.001153663 -0.007806193 -0.003829517 0.004014079 -0.002863379 0.003802347 -0.003913550 -0.002842344 -0.006224950 0.005869916 0.001527068 -0.001267522 -0.002999639 -0.000558688 -0.000916607 0.005850312 -0.006439647 0.006229161 -0.005875587 0.001526759 0.001251792 0.002995457 -0.000549602 0.000936392 -0.005805244 -0.006395437 0.049245021 0.013997545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1836.17632073845 -1836.17672338246 -0.000402644008 -1836.17672156777 0.000001814687 -1836.17711241564 -0.000390847874 -1836.17711302247 -0.000000606828 -1836.17711260692 0.000000415554 -1836.17711320052 -0.000000593598 -1836.17711321492 -0.000000014403 -1836.17711321604 -0.000000001123 -1836.17711321618 -0.000000000133 -1836.17711321614 0.000000000040 -1836.17711322 11 1.829094598850e+03 -8.298320511320e+03 2.643820087636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722023 -100.722019 -18.746503 -18.746492 -14.054481 -14.054454 -10.018987 -10.018969 -9.978486 -9.978466 -9.975556 -9.975541 -9.930914 -9.930910 -9.925639 -9.925616 -9.920846 -9.917815 -9.917802 -9.915641 -9.915634 -9.912522 -9.912502 -9.200959 -9.200956 -7.026360 -7.026356 -7.013270 -7.013267 -7.012776 -7.012774 -0.961372 -0.961338 -0.879702 -0.879655 -0.814543 -0.811226 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0.307129 0.311488 0.315111 0.321706 0.327612 0.333231 0.336228 0.340248 0.349081 0.350045 0.352387 0.359678 0.366301 0.368769 0.371681 0.376452 0.384175 0.389083 0.400477 0.402032 0.406326 0.417068 0.418922 0.434493 0.439568 0.443590 0.447905 0.455183 0.462543 0.481900 0.483004 0.494100 0.498923 0.511716 0.512021 0.528445 0.531513 0.549006 0.552374 0.562769 0.574221 0.581119 0.602966 0.606753 0.617146 0.625204 0.639536 0.650421 0.660710 0.669126 0.672528 0.687626 0.689893 0.694664 0.699036 0.733394 0.757854 0.763598 0.763896 0.778059 0.781030 0.795652 0.815243 0.826534 0.830285 0.831548 0.856762 0.860921 0.863899 0.903863 0.913411 0.923635 0.937815 0.941045 0.951283 0.982098 0.986115 0.987022 0.997915 1.013836 1.040495 1.046292 1.048312 1.048437 1.062916 1.086367 1.096238 1.104738 1.139793 1.146243 1.164455 1.177389 1.180267 1.217282 1.222178 1.285317 1.289150 1.354344 1.361887 1.378360 1.416900 1.431978 1.455943 1.459249 1.673646 1.674275 5.859849 5.861398 5.896504 5.898082 5.915424 5.918811 8.830638 8.832221 22.257533 22.337596 22.402558 22.403346 22.525687 22.540216 22.578480 22.585027 22.601162 22.602257 22.632683 22.636443 22.684353 22.712500 22.714291 22.772552 22.777377 31.482920 31.483259 41.534763 41.534849 217.735702 217.736822 137.016873 137.016873 29.117429 29.117430 22.044543 22.044544 15.958871 15.958873 15.955166 15.955222 15.955945 15.956089 15.955482 15.955580 15.953428 15.953431 15.955658 15.954366 15.954404 15.953716 15.954210 15.955106 15.955106 21.398266 21.398264 20.479808 20.479805 20.496664 20.496663 20.497991 20.497990 2.444038 2.444112 2.092185 2.093550 2.002188 2.168916 2.183268 2.149919 1.676766 1.632631 1.496034 1.924992 1.902727 1.656439 1.619753 1.564228 1.551875 1.677186 1.709031 1.618005 1.561705 1.413019 1.449417 1.424752 1.436009 1.578841 1.558413 1.422197 1.115522 1.116926 1.713723 1.548274 1.378346 1.411119 1.400264 1.150426 1.122330 1.303609 1.238136 1.214758 2.077403 1.978722 1.597585 1.610591 1.445765 1.544633 1.582960 1.550561 1.831231 1.838504 2.337218 2.337416 1.679310 1.656359 1.422681 1.492467 2.376363 2.383315 1.684085 1.610706 1.756406 1.764630 1.421710 1.543524 2.675392 2.685425 1.988395 1.968691 1.343644 1.337187 1.565046 1.739670 1.520612 1.423172 1.192169 1.311896 1.302767 1.599893 1.561460 1.263654 1.405433 1.216368 1.158349 1.480430 1.267758 1.505206 0.976084 1.005436 1.693676 1.432103 1.532095 1.126340 1.653034 1.874618 1.343914 1.207388 1.525090 1.548208 1.323640 1.547779 1.400642 1.382026 1.151879 1.246956 1.325595 1.443640 1.537545 1.467308 1.709810 1.425633 2.016764 1.462491 1.602696 1.598876 1.724510 1.364884 1.890168 1.588535 1.727817 2.190324 1.786450 1.969568 1.803115 1.967310 2.004677 2.203031 1.926635 2.705794 1.727109 1.862646 2.669485 2.378881 1.972064 1.874096 1.676044 2.074872 1.790892 1.758930 1.837974 2.390404 2.701484 2.772627 2.675274 2.235468 2.591168 2.539362 1.973981 2.676863 2.328393 2.290323 2.183388 2.255215 3.198614 2.722503 2.531385 2.276944 2.205358 2.606294 2.612734 2.418274 2.535750 3.078026 2.939517 3.049700 2.904633 2.482888 2.554411 2.683529 2.690733 2.590864 2.405856 2.385564 2.475362 2.427333 2.730906 2.948206 2.707927 2.677899 2.769263 2.897364 2.967401 2.888377 3.025820 2.976378 2.924946 2.966737 2.923215 2.857408 2.841488 2.985801 2.915667 3.043642 2.532744 2.531024 3.079529 2.697081 2.677036 3.083352 2.858216 2.922411 2.900311 3.262373 3.383491 2.627293 2.787181 2.819231 2.854640 3.097134 3.017782 3.071778 3.386256 3.173947 3.496188 3.394897 4.983993 4.989065 16.517591 16.517397 16.580194 16.579531 16.514460 16.513493 34.876842 34.875305 57.409687 57.405494 57.405837 57.405875 57.413016 57.409712 57.412711 57.408614 57.386183 57.386488 57.399076 57.393721 57.386664 57.400383 57.399250 57.381821 57.385003 80.072434 80.072491 105.846723 105.846740 561.969816 561.970957 1.829094598850D+03 PT15181.100S Sun Sep 3 01:16:05 2017 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 Cl Cl O O N N 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 H -0.012653 -0.012216 -0.223607 -0.223670 -0.442706 -0.443383 -0.777238 0.586071 0.582928 -0.386134 -0.387935 -0.441312 -0.441799 0.626035 0.630174 -0.455585 -0.461861 -0.342578 -0.345957 0.212578 0.212726 -0.813242 -0.813237 0.222618 0.222773 0.252569 0.256105 0.235320 0.238865 0.315866 0.316204 0.313703 0.313765 0.239285 0.266917 0.237179 0.239265 0.266966 0.237200 0.00000 -14.05445 -10.01899 -10.01897 -9.97849 -9.97847 -9.97556 -9.97554 -9.93091 -9.93091 -9.92564 -9.92562 -9.92085 -9.91781 -9.91780 -9.91564 -9.91563 -9.91252 -9.91250 -9.20096 -9.20096 -7.02636 -7.02636 -7.01327 -7.01327 -7.01278 -7.01277 -0.96137 -0.96134 -0.87970 -0.87966 -0.81454 -0.81123 -0.78166 -0.77110 -0.73138 -0.70838 -0.68628 -0.68169 -0.68149 -0.66625 -0.63490 -0.59495 -0.58014 -0.55957 -0.55243 -0.53395 -0.52357 -0.50385 -0.50346 -0.44964 -0.44733 -0.44148 -0.43209 -0.42857 -0.41540 -0.41533 -0.41021 -0.40643 -0.40111 -0.39161 -0.38935 -0.38012 -0.37676 -0.37027 -0.36876 -0.36565 -0.35576 -0.35545 -0.35102 -0.33536 -0.33223 -0.32961 -0.32401 -0.31682 -0.30016 -0.29761 -0.29054 -0.29041 -0.27993 -0.27323 -0.23712 -0.23299 -0.21394 -0.21355 -0.21039 -0.20337 -0.06642 -0.06332 -0.05851 -0.04805 -0.03616 -0.03555 -0.01418 -0.01217 0.05436 0.05460 0.08097 0.08307 0.09247 0.09662 0.10176 0.10301 0.11220 0.12206 0.13118 0.13569 0.13908 0.14090 0.14306 0.15260 0.15322 0.15969 0.16100 0.16119 0.17815 0.18117 0.18527 0.18907 0.19338 0.20115 0.20132 0.21003 0.22392 0.23855 0.24026 0.24192 0.25147 0.25623 0.25845 0.26154 0.26695 0.27222 0.28130 0.28155 0.29197 0.29724 0.30713 0.31149 0.31511 0.32171 0.32761 0.33323 0.33623 0.34025 0.34908 0.35004 0.35239 0.35968 0.36630 0.36877 0.37168 0.37645 0.38418 0.38908 0.40048 0.40203 0.40633 0.41707 0.41892 0.43449 0.43957 0.44359 0.44791 0.45518 0.46254 0.48190 0.48300 0.49410 0.49892 0.51172 0.51202 0.52845 0.53151 0.54901 0.55237 0.56277 0.57422 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22402 0.97476 1.01000 1.08633 0.93611 1.80240 1.79379 1.79127 0.22733 0.22831 0.22846 0.91842 0.80583 0.77431 0.95979 0.80931 0.75790 0.74383 1.22402 0.97476 1.01000 1.08634 0.93610 1.80240 1.79355 1.79151 0.22733 0.22832 0.22844 0.91836 0.80291 0.77727 0.95975 0.80482 0.76246 1.13251 0.85920 0.97289 0.86231 1.27713 1.03493 1.06775 0.43763 0.30021 0.31041 1.13251 0.85921 0.97288 0.86231 1.27677 1.03508 1.06799 0.43748 0.29861 0.31215 1.15915 0.83110 0.82599 0.73501 0.99038 1.07190 1.05820 0.15911 0.30287 0.30461 1.15915 0.83110 0.82600 0.73498 0.99060 1.07034 1.05955 0.15998 0.29954 0.30711 1.17421 0.81410 0.71805 0.73969 0.85905 0.94398 0.89458 0.09782 0.30886 0.17179 1.17440 0.81400 0.75480 0.39352 0.88721 0.84725 0.84677 -0.08335 -0.10455 -0.08129 1.17440 0.81400 0.75478 0.39356 0.88704 0.84879 0.84547 -0.08287 -0.11068 -0.07566 1.17434 0.81397 0.74879 0.54982 0.90258 0.86830 0.85919 0.11009 0.21536 0.13755 1.17434 0.81397 0.74879 0.54975 0.90228 0.87016 0.85761 0.11014 0.21470 0.13809 1.17438 0.81400 0.74931 0.58079 0.89428 0.85576 0.86603 0.11793 0.20389 0.22449 1.17438 0.81400 0.74932 0.58072 0.89407 0.85776 0.86424 0.11819 0.20325 0.22497 1.17435 0.81403 0.76176 0.30411 0.82816 0.88674 0.86807 -0.11130 -0.08745 -0.02097 1.17435 0.81403 0.76175 0.30418 0.82805 0.88804 0.86689 -0.11065 -0.09270 -0.01627 1.17445 0.81384 0.73470 0.76909 0.94261 0.80713 0.79128 0.13861 0.08333 0.11844 1.17445 0.81384 0.73470 0.76910 0.94247 0.80535 0.79316 0.13901 0.07924 0.12212 1.17435 0.81402 0.75138 0.55997 0.93427 0.85516 0.83400 0.13333 0.16869 0.10070 1.17435 0.81402 0.75138 0.55999 0.93393 0.85678 0.83272 0.13317 0.16711 0.10235 1.17458 0.81417 0.79516 0.24334 0.84795 0.78966 0.82893 0.10311 0.09971 0.07892 1.17458 0.81417 0.79517 0.24332 0.84770 0.79093 0.82792 0.10319 0.09805 0.08035 1.17419 0.81432 0.72635 0.71945 0.90505 0.93353 0.90049 0.19255 0.22461 0.18952 1.17419 0.81432 0.72635 0.71943 0.90541 0.93216 0.90150 0.19333 0.22214 0.19120 0.50973 0.25547 0.50974 0.25556 0.51019 0.21890 0.51019 0.21895 0.51507 0.24550 0.51507 0.24547 0.50304 0.18117 0.50302 0.18115 0.48787 0.20269 0.48786 0.20269 0.50325 0.23797 0.50338 0.23714 0.51078 0.26927 0.50332 0.23750 0.50331 0.23760 0.51078 0.26927 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 Cl Cl O O N N 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 H -0.072168 -0.072172 -0.254970 -0.254998 -0.438337 -0.438362 -0.722132 0.551249 0.551171 -0.379985 -0.379817 -0.480863 -0.480897 0.582522 0.582339 -0.373498 -0.373455 -0.325879 -0.325803 0.224468 0.224607 -0.780052 -0.780038 0.234805 0.234697 0.270913 0.270862 0.239423 0.239454 0.315783 0.315828 0.309449 0.309456 0.258778 0.259472 0.219946 0.259174 0.259083 0.219946 0.00000 3.14656289e-04 -9.32426389e-04 -7.89467816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -0.0024 -2.0066 2.0066 -146.0044 -156.5154 -137.5206 -21.2030 0.0539 0.0646 0.6757 -9.8352 9.1595 -21.2030 0.0539 0.0646 -0.1878 0.6527 107.8996 -0.2133 -0.2591 -175.0826 0.2171 0.2747 41.2434 -0.8901 -14913.8162 -1364.7796 -1633.6079 -1190.8260 7.5390 -148.7381 0.7845 1.2782 -0.9272 -3169.0577 -2570.5077 -464.1947 3.0014 1.3207 10.5320 0 -1836.1771132 8.354E-9 1.52E-5 0.5023788,-7.312267,6.8098881,-15.763919,0.0400427,0.04802 C01 [X(C17H16Cl2N2O2)] 0.0003147 -0.0009324 -0.7894678 @ 0.000005007 0.000001634 0.000001621 0.000002120 0.000014548 0.000009258 -0.000005268 0.000001944 0.000018111 0.000038101 0.000028832 -0.000006799 -0.000002434 -0.000019900 -0.000001470 0.000006970 0.000012098 -0.000021933 -0.000027805 0.000006692 0.000006660 0.000023707 -0.000023940 0.000005682 -0.000024421 0.000003599 -0.000040676 0.000007984 -0.000008436 0.000010708 0.000005757 0.000018935 0.000011112 -0.000015434 0.000000476 0.000000964 0.000004650 -0.000000411 0.000010339 -0.000003987 -0.000004158 0.000016863 -0.000012160 -0.000002747 0.000042508 0.000003213 0.000019493 -0.000005677 0.000015085 -0.000031719 -0.000008614 -0.000000095 -0.000000159 -0.000013875 -0.000008543 0.000009794 -0.000006169 0.000027958 0.000026664 -0.000016667 -0.000027331 -0.000067074 -0.000029910 0.000019310 0.000022447 0.000008607 -0.000041206 0.000002176 -0.000000884 0.000011059 0.000003894 -0.000006526 -0.000009564 -0.000003639 0.000010279 0.000004478 -0.000000137 -0.000001359 -0.000007591 -0.000004645 -0.000004959 0.000003332 -0.000003743 -0.000002945 -0.000000051 -0.000000172 -0.000000669 -0.000008343 0.000000429 -0.000000033 -0.000002591 -0.000008368 0.000002328 -0.000004149 -0.000000732 -0.000002651 -0.000008090 0.000009413 0.000001765 -0.000006864 -0.000010086 0.000001358 -0.000002231 -0.000002073 -0.000005315 -0.000013769 0.000001157 -0.000002330 0.000018088 -0.000000831 0.000004490 0.000018364 0.000009874 0.000014045 0.000016745 -0.000001127 0.000002763 335.10009999999977 AuxInfo=1/0/N:22,23,12,13,18,19,7,10,11,20,21,8,9,16,17,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s8;s9;s5;s6;s1s10s14;s2s11s15;s12s14;s13s15;s3s5;s4s6;s20;s21;s7;s7;s10;s11;s12;s13;s18;s19;s5;s6;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000150346 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.10009999999977 0 1 AuxInfo=1/0/N:22,23,12,13,18,19,7,10,11,20,21,8,9,16,17,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s8;s9;s5;s6;s1s10s14;s2s11s15;s12s14;s13s15;s3s5;s4s6;s20;s21;s7;s7;s10;s11;s12;s13;s18;s19;s5;s6;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22521.inp" -scrdir="/scratch/" chk=000150346-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 000150346 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 35 35 16 16 14 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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 (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| 0.000071 0.000016 0.077204 0.016660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.443324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1989.2286937424 278 640 278 91 91 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 39 39 39 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 0 335.10009999999977 AuxInfo=1/0/N:22,23,12,13,18,19,7,10,11,20,21,8,9,16,17,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s8;s9;s5;s6;s1s10s14;s2s11s15;s12s14;s13s15;s3s5;s4s6;s20;s21;s7;s7;s10;s11;s12;s13;s18;s19;s5;s6;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.168666 0.000000 5.352486 9.351721 0.000000 9.342745 5.352492 12.899486 0.000000 3.024284 8.192238 2.350222 11.336362 0.000000 8.186242 3.024486 11.340117 2.350120 9.890582 0.000000 5.343489 5.343160 6.775767 6.774929 5.819381 5.819203 0.000000 4.123085 5.641792 5.356495 7.809655 4.293069 6.628648 1.526927 0.000000 5.639775 4.123193 7.811629 5.355709 6.628783 4.293064 1.526759 2.580086 0.000000 2.791489 5.708468 5.390762 7.758606 3.753034 6.605829 2.559806 1.419095 3.098310 0.000000 5.708316 2.791531 7.764004 5.390163 6.609221 3.753039 2.559458 3.099961 1.419150 3.470361 0.000000 4.619635 6.387635 4.261768 9.085466 3.776969 7.767481 2.565397 1.415313 3.761215 2.430049 4.062537 0.000000 6.381910 4.619717 9.085113 4.260885 7.764570 3.776907 2.565488 3.759681 1.415276 4.058366 2.430041 5.026561 0.000000 2.816987 7.182346 2.977884 10.131173 1.416282 8.736968 4.404524 2.878051 5.260521 2.480551 5.336063 2.456101 6.417351 0.000000 7.176875 2.817061 10.134276 2.977441 8.736712 1.416247 4.404384 5.260304 2.878074 5.332711 2.480529 6.419915 2.456119 7.515488 0.000000 1.841866 6.493728 4.385751 8.973775 2.449629 7.708988 3.840620 2.437253 4.444663 1.399542 4.599464 2.777862 5.439742 1.422802 6.515625 0.000000 6.491398 1.841925 8.979229 4.385379 7.711599 2.449698 3.840332 4.445638 2.437299 4.598037 1.399515 5.443757 2.777885 6.518194 1.422820 5.671349 0.000000 4.125819 7.111701 2.905119 10.154685 2.503701 8.737491 3.871370 2.471117 4.951035 2.830438 5.081076 1.409776 6.213613 1.421720 7.446284 2.424194 6.392276 0.000000 7.104670 4.125879 10.155141 2.904299 8.734738 2.503592 3.871377 4.949757 2.471096 5.076529 2.830400 6.214445 1.409785 7.444006 1.421711 6.387926 2.424194 7.340227 0.000000 4.384915 9.169447 1.266110 12.590425 1.398666 11.066141 6.810118 5.304729 7.724864 5.004323 7.662203 4.480279 8.931413 2.532555 9.905602 3.786834 8.802079 3.074238 9.938239 0.000000 9.161291 4.385183 12.592507 1.266102 11.064142 1.398648 6.809707 7.723834 5.304425 7.657562 5.004142 8.933268 4.479861 9.904113 2.532361 8.797760 3.786790 9.939567 3.073796 12.284129 0.000000 4.964501 10.255667 2.444163 13.717805 2.459832 12.183795 8.218589 6.696572 9.057659 6.210198 8.944834 5.973242 10.219289 3.834887 11.089772 4.877551 10.000985 4.577049 11.165773 1.526167 13.384597 0.000000 10.244481 4.965229 13.720015 2.444146 12.180687 2.459923 8.218408 9.056443 6.696499 8.938899 6.210340 10.221662 5.972929 11.087494 3.834866 9.995097 4.877822 11.167317 4.576678 13.384045 1.526162 14.423451 0.000000 5.600364 6.228847 7.264680 6.857464 6.251036 6.269360 1.108188 2.163647 2.149245 2.950972 3.447603 3.179922 2.622041 4.867557 4.868247 4.226028 4.585000 4.413186 4.029808 7.265595 7.090074 8.642155 8.565914 0.000000 6.228506 5.597376 6.858164 7.265324 6.269140 6.250851 1.108160 2.149177 2.163541 3.447385 2.948445 2.621965 3.182171 4.868004 4.867542 4.584744 4.224311 4.029641 4.414812 7.090239 7.266005 8.565993 8.643254 1.768716 0.000000 2.896596 5.471357 6.421783 6.930791 4.613601 5.946877 2.775923 2.187143 2.869920 1.094364 3.328919 3.430718 3.513257 3.462231 4.730744 2.164070 4.227695 3.924600 4.396305 5.936057 6.892777 7.033792 8.182738 2.997438 3.827609 0.000000 5.474750 2.896548 6.938971 6.421230 5.953742 4.613604 2.775511 2.873309 2.187225 3.331679 1.094370 3.519428 3.430732 4.737448 3.462191 4.232472 2.164003 4.403652 3.924567 6.900738 5.935918 8.192631 7.034026 3.827877 2.993037 3.497692 0.000000 5.716070 6.677663 4.678481 9.369667 4.660040 8.067798 2.768951 2.174187 4.033184 3.426398 4.357840 1.096451 5.284525 3.439725 6.715985 3.874264 5.742840 2.161118 6.491930 5.147037 9.229479 6.671065 10.523139 3.372974 2.365654 4.343614 3.808057 0.000000 6.670854 5.716152 9.367139 4.677461 8.062884 4.659931 2.769283 4.030783 2.174170 4.352986 3.426415 5.282931 1.096452 6.711572 3.439725 5.737501 3.874288 6.489148 2.161108 9.225343 5.146507 10.517699 6.670558 2.365640 3.376867 3.802145 4.343667 5.505272 0.000000 4.978399 7.862833 2.171995 11.137441 2.732308 9.659234 4.753014 3.463955 5.883219 3.921815 5.954945 2.188757 7.177015 2.161926 8.379088 3.410936 7.266165 1.091442 8.311469 2.764521 10.892098 4.280097 12.097006 5.290475 4.721225 5.015885 5.187510 2.506866 7.444207 0.000000 7.854284 4.978483 11.136667 2.171041 9.655041 2.732183 4.753083 5.881452 3.463922 5.949702 3.921787 7.177143 2.188747 8.375590 2.161936 7.260672 3.410957 8.310475 1.091452 10.889296 2.763974 12.093508 4.279475 4.721358 5.292815 5.179716 5.015863 7.446464 2.506811 9.296236 0.000000 2.439049 8.357272 3.233624 11.343178 1.024751 9.946840 6.283123 4.782985 6.950308 3.956919 6.912502 4.522078 7.987722 2.066000 8.860397 2.558801 7.905863 3.377555 8.873366 2.076381 11.072206 2.541449 12.146388 6.664659 6.867125 4.630428 6.337224 5.488893 8.288755 3.736040 9.747248 0.000000 8.352613 2.439472 11.348859 3.233577 9.948680 1.024749 6.283105 6.950963 4.783203 6.910080 3.957164 7.991791 4.522175 8.862285 2.066078 7.904601 2.559080 8.877683 3.377552 11.076265 2.076404 12.152257 2.541664 6.867574 6.663912 6.331140 4.630679 8.294732 5.488932 9.753172 3.735957 10.000991 0.000000 5.657822 11.211191 2.768483 14.496665 3.173959 13.049853 8.779732 7.279056 9.735912 6.851797 9.740865 6.494796 10.869321 4.477400 11.908487 5.549117 10.855517 5.105811 11.889305 2.154328 14.227662 1.103887 15.317334 9.105371 9.096783 7.689017 9.018857 7.127129 11.078143 4.709633 12.792903 3.293608 13.069222 0.000000 5.718954 10.427751 2.738925 14.229712 3.204337 12.563818 8.818276 7.308523 9.596396 6.893434 9.343774 6.509365 10.818435 4.507138 11.519844 5.593494 10.353704 5.116574 11.711042 2.153310 13.811133 1.103357 14.782109 9.341320 9.094988 7.735699 8.508135 7.131583 11.197332 4.701400 12.677050 3.340244 12.448290 1.776251 0.000000 4.421057 10.173790 3.365503 13.471637 2.567175 11.987786 8.359140 6.836451 9.080156 6.130565 8.956738 6.325148 10.162395 3.974813 10.950556 4.739308 9.926418 4.991450 11.036575 2.217165 13.142389 1.103543 14.145159 8.751534 8.835322 6.822537 8.275885 7.146607 10.467709 4.916643 11.923988 2.193243 11.958373 1.794569 1.795352 0.000000 11.207570 5.689384 14.521096 2.752526 13.063340 3.190377 8.795158 9.751099 7.294519 9.747127 6.873622 10.892051 6.503203 11.922986 4.493145 10.862433 5.572306 11.911153 5.112355 14.246381 2.153698 15.335295 1.103583 9.107022 9.126414 9.017000 7.714252 11.106620 7.130592 12.819027 4.707150 13.077263 3.318741 16.216164 15.692564 15.097939 0.000000 10.382558 5.689874 14.199413 2.754461 12.526820 3.188502 8.802988 9.573251 7.293115 9.311909 6.872379 10.797483 6.500241 11.486762 4.491680 10.317585 5.571442 11.685035 5.109188 13.776143 2.153851 14.744897 1.103649 9.083873 9.329531 8.473242 7.711505 11.182239 7.126785 12.652606 4.702194 12.406879 3.316281 15.636024 15.133083 14.389520 1.776258 0.000000 10.184727 4.421335 13.483475 3.365913 11.999810 2.567168 8.358914 9.084078 6.836597 8.962671 6.130732 10.168030 6.325215 10.960688 3.974841 9.935522 4.739477 11.045060 4.991440 13.155414 2.217374 14.162404 1.103563 8.836178 8.746975 8.280420 6.822758 10.471970 7.146619 11.933002 4.916585 11.971073 2.193028 15.099519 14.444411 13.894516 1.794970 1.794828 0.000000 C17H16Cl2N2O2 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 0 335.10009999999977 AuxInfo=1/0/N:22,23,12,13,18,19,7,10,11,20,21,8,9,16,17,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s8;s9;s5;s6;s1s10s14;s2s11s15;s12s14;s13s15;s3s5;s4s6;s20;s21;s7;s7;s10;s11;s12;s13;s18;s19;s5;s6;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4693012 0.0760093 0.0753433 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= 15931 NPrTT= 79930 LenC2= 12205 LenP2D= 37297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.38D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1835.65744831332 -1834.09716366742 1.560284645897 -1835.37882275459 -1.281659087171 -1836.08210022008 -0.703277465489 -1836.12995867773 -0.047858457649 -1836.16931884464 -0.039360166913 -1836.17570925294 -0.006390408304 -1836.17644360750 -0.000734354552 -1836.17671808997 -0.000274482478 -1836.17673693950 -0.000018849523 -1836.17674322195 -0.000006282456 -1836.17711785430 -0.000374632347 -1836.17711828324 -0.000000428936 -1836.17711828180 0.000000001440 -1836.17711860617 -0.000000324374 -1836.17711866228 -0.000000056108 -1836.17711866473 -0.000000002448 -1836.17711866497 -0.000000000244 -1836.17711866504 -0.000000000071 -1836.17711867 19 1.829094532205e+03 -8.298320242632e+03 2.643819898020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872888. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 6.33D+02 1.57D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.23D+02 2.09D+00. 117 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.42D-01 7.51D-02. 117 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.16D-04 1.74D-03. 95 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.38D-08 1.95D-05. 15 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 9.86D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.52D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.267 -0.358 196.271 -35.431 -0.043 176.214 529.438 -0.956 383.088 -99.492 0.017 362.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3630.800S Sun Sep 3 01:31:27 2017 -100.72202 -100.72202 -18.74650 -18.74649 -14.05448 -14.05446 -10.01899 -10.01897 -9.97849 -9.97847 -9.97556 -9.97554 -9.93092 -9.93091 -9.92564 -9.92562 -9.92085 -9.91782 -9.91780 -9.91564 -9.91564 -9.91252 -9.91250 -9.20096 -9.20096 -7.02636 -7.02636 -7.01327 -7.01327 -7.01278 -7.01278 -0.96137 -0.96134 -0.87970 -0.87966 -0.81454 -0.81123 -0.78166 -0.77110 -0.73138 -0.70838 -0.68628 -0.68170 -0.68149 -0.66625 -0.63490 -0.59495 -0.58014 -0.55957 -0.55243 -0.53395 -0.52357 -0.50385 -0.50346 -0.44964 -0.44733 -0.44148 -0.43209 -0.42857 -0.41540 -0.41533 -0.41021 -0.40644 -0.40111 -0.39161 -0.38935 -0.38012 -0.37676 -0.37027 -0.36876 -0.36565 -0.35576 -0.35545 -0.35102 -0.33536 -0.33223 -0.32961 -0.32401 -0.31682 -0.30016 -0.29761 -0.29054 -0.29041 -0.27993 -0.27323 -0.23712 -0.23299 -0.21394 -0.21355 -0.21039 -0.20338 -0.06642 -0.06332 -0.05851 -0.04805 -0.03616 -0.03555 -0.01418 -0.01217 0.05436 0.05460 0.08097 0.08307 0.09247 0.09662 0.10176 0.10301 0.11220 0.12206 0.13118 0.13569 0.13908 0.14090 0.14306 0.15260 0.15322 0.15969 0.16100 0.16119 0.17815 0.18117 0.18527 0.18907 0.19338 0.20115 0.20132 0.21003 0.22392 0.23854 0.24025 0.24192 0.25147 0.25623 0.25845 0.26153 0.26694 0.27222 0.28130 0.28155 0.29197 0.29723 0.30713 0.31148 0.31510 0.32170 0.32761 0.33322 0.33622 0.34024 0.34908 0.35004 0.35238 0.35967 0.36630 0.36877 0.37168 0.37645 0.38417 0.38908 0.40048 0.40202 0.40632 0.41706 0.41891 0.43449 0.43957 0.44359 0.44790 0.45518 0.46254 0.48190 0.48300 0.49410 0.49892 0.51171 0.51202 0.52844 0.53152 0.54900 0.55238 0.56277 0.57422 0.58112 0.60297 0.60675 0.61714 0.62520 0.63953 0.65042 0.66071 0.66912 0.67253 0.68763 0.68989 0.69466 0.69903 0.73339 0.75785 0.76359 0.76389 0.77806 0.78102 0.79566 0.81524 0.82653 0.83028 0.83155 0.85676 0.86092 0.86389 0.90386 0.91341 0.92363 0.93782 0.94104 0.95128 0.98210 0.98611 0.98702 0.99792 1.01384 1.04049 1.04629 1.04831 1.04844 1.06291 1.08637 1.09624 1.10473 1.13979 1.14624 1.16445 1.17738 1.18026 1.21728 1.22218 1.28531 1.28915 1.35434 1.36189 1.37836 1.41690 1.43198 1.45594 1.45924 1.67365 1.67427 5.85985 5.86140 5.89650 5.89808 5.91542 5.91881 8.83064 8.83222 22.25753 22.33759 22.40256 22.40335 22.52569 22.54021 22.57848 22.58503 22.60116 22.60226 22.63268 22.63644 22.68435 22.71250 22.71429 22.77255 22.77738 31.48292 31.48326 41.53476 41.53485 217.73570 217.73682 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 Cl Cl O O N N 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 H -0.072166 -0.072170 -0.254964 -0.254993 -0.438301 -0.438325 -0.722118 0.551256 0.551187 -0.379986 -0.379827 -0.480853 -0.480888 0.582511 0.582331 -0.373499 -0.373461 -0.325885 -0.325803 0.224433 0.224573 -0.780047 -0.780034 0.234800 0.234692 0.270909 0.270861 0.239419 0.239450 0.315784 0.315826 0.309448 0.309454 0.258776 0.259471 0.219943 0.259172 0.259080 0.219943 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C -0.072166 -0.072170 -0.254964 -0.254993 -0.128852 -0.128871 -0.252626 0.551256 0.551187 -0.109077 -0.108966 -0.241434 -0.241437 0.582511 0.582331 -0.373499 -0.373461 -0.010101 -0.009976 0.224433 0.224573 -0.041857 -0.041839 0.00000 6.21697188e-04 -7.89459838e-01 2.37129319e-03 3.51267055e+02 -3.58319975e-01 1.96270528e+02 -3.54307381e+01 -4.30185691e-02 1.76213998e+02 -0.0001 0.0015 0.0017 0.8202 4.2837 6.3453 12.9753 13.2242 24.5522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7104 12.9912 24.5494 44.2842 54.5258 65.6615 67.5820 69.3253 75.6992 112.1311 137.2025 161.1278 164.3711 165.4968 170.6973 197.3203 217.4494 268.8242 273.7335 317.2549 327.8562 361.6326 364.5025 398.9033 401.7543 433.2911 438.2868 439.9867 441.6242 506.8401 510.7283 561.0399 574.1835 600.0989 600.4468 626.9701 658.9847 669.9928 680.0086 688.5175 692.6771 729.5150 734.9259 794.3707 812.4465 845.6297 852.2001 869.6038 875.6873 879.1570 896.3902 936.3902 937.7763 955.8826 989.6052 991.0243 996.5289 996.7125 1029.7104 1030.1886 1041.2048 1041.2148 1134.6606 1143.5902 1187.4164 1194.9870 1212.1256 1225.0329 1225.4054 1253.6301 1254.7258 1288.3626 1304.4391 1315.6260 1367.6987 1369.8539 1390.7204 1390.8157 1408.4577 1409.1428 1449.7049 1450.0987 1455.6087 1466.4395 1469.5268 1470.1204 1474.1831 1512.1512 1516.4570 1568.9813 1574.2769 1618.1996 1619.2143 1628.4510 1629.8322 2973.9690 2997.7018 2997.8804 3020.1558 3097.6655 3099.1845 3100.9096 3102.3190 3131.9252 3132.1118 3156.6246 3156.9433 3188.9053 3189.0940 3493.3659 3493.3766 7.1907 10.6474 6.8838 1.1717 1.4850 3.4288 3.3260 3.6387 3.5107 6.7362 5.0104 5.8081 4.8032 5.2224 6.8699 6.8023 4.9102 6.5397 4.4585 4.5635 5.4014 3.7064 7.2754 5.4845 4.8364 5.9951 4.9648 3.4970 3.4550 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