Gaussian 09 GINC-KIMIK2028 CBGUSER 000025472 EM64L-G09RevD.01 29-Apr-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 606.1756000000001 0 1 AuxInfo=1/0/N:23,27,25,15,22,26,29,21,28,13,14,12,24,18,19,20,16,17,7,10,11,6,9,8,3,4,5,1,2/E:(14,15)(17,18)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;;;;;s12;s13;s1s12;s2s12;s3s13s16;s4s13s17;s5s14;s6s14;s7s15;s15;s8s20;s21;s10s23;s22;s9s24s25;s11s26s27;s23;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18528.inp" -scrdir="/scratch/" chk=000025472.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 000025472 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 35 35 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 20 21 22 23 23 24 25 25 26 27 27 16 17 18 19 20 21 22 24 28 26 29 14 16 17 15 18 19 20 21 22 23 18 19 24 25 27 26 30 28 28 31 29 29 32 1.7436 1.7436 1.7435 1.7436 1.743 1.7314 1.7302 1.7405 1.7309 1.7288 1.7286 1.4574 1.395 1.395 1.4508 1.3981 1.3982 1.3944 1.3943 1.3949 1.3947 1.3949 1.395 1.3948 1.3948 1.3948 1.3948 1.0888 1.395 1.3948 1.0883 1.395 1.395 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 15 15 18 12 12 20 13 13 22 1 1 12 2 2 12 3 3 13 4 4 13 5 5 14 6 6 14 7 7 15 15 15 26 8 8 20 21 21 28 10 10 23 22 22 29 9 9 24 11 11 26 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 17 17 18 19 19 20 21 21 22 23 23 12 18 18 12 19 19 13 16 16 13 17 17 14 24 24 14 25 25 15 27 27 26 30 30 20 28 28 28 31 31 23 29 29 29 32 32 24 25 25 26 27 27 120.0087 119.9981 119.9932 120.2371 120.2322 119.5306 120.4237 119.4946 120.0817 121.798 118.2027 119.9993 119.6759 120.3202 120.0039 119.6848 120.3205 119.9947 119.4519 120.3101 120.2379 119.447 120.3134 120.2396 119.6644 120.3778 119.9578 122.3761 117.6628 119.9605 121.9208 118.0686 120.0106 119.9983 120.1054 119.8963 120.4607 119.5417 119.9975 119.9998 119.9576 120.0425 117.8389 122.1514 120.0096 119.9928 119.9761 120.0311 122.7055 117.2919 120.0026 122.166 117.8446 119.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 14 14 17 17 14 14 16 16 18 18 19 19 15 15 19 19 15 15 18 18 12 12 21 21 12 12 20 20 13 13 23 23 13 13 22 22 1 1 12 12 2 2 12 12 5 5 14 14 6 6 14 14 7 7 15 15 15 15 30 30 8 8 20 20 21 21 31 31 10 10 23 23 22 22 32 32 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 20 21 20 21 1 18 1 18 2 19 2 19 22 23 22 23 3 16 3 16 4 17 4 17 5 24 5 24 6 25 6 25 7 27 7 27 26 30 26 30 3 13 3 13 4 13 4 13 8 28 8 28 28 31 28 31 29 32 29 32 10 29 10 29 9 25 9 25 9 24 9 24 11 27 11 27 11 26 11 26 -90.0536 90.0035 89.9272 -90.0157 -0.0414 179.9897 179.9778 0.0089 0.0008 -179.9947 179.9816 -0.0139 89.986 -89.9985 -90.0104 90.0051 0.007 -179.9919 -179.9966 0.0045 -0.0071 179.9869 179.9965 -0.0096 0.1504 -179.9426 -179.9071 -0.0001 0.2245 179.9432 -179.7186 0.0001 0.043 -179.989 -179.9727 -0.0047 179.9944 -0.0304 0.0095 179.9848 0.0282 -179.9729 179.9969 -0.0042 0.0128 -179.9811 -179.9918 0.0143 -0.0263 179.9016 -179.9327 -0.0047 179.7364 -0.2085 0.0047 -179.9403 179.9739 -0.0338 0.0047 179.9971 179.9207 -0.0142 -0.0546 -179.9896 -0.0506 179.9381 -179.9792 0.0095 179.9798 -0.0095 -0.0753 179.9355 0.101 -179.9179 -179.9669 0.0142 179.9725 -0.0095 -0.0198 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 25200 NPrTT= 117977 LenC2= 17459 LenP2D= 49055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 1.69D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01329 0.01416 0.01871 0.01893 0.01914 0.01921 0.02119 0.02133 0.02147 0.02147 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02163 0.02207 0.14615 0.15999 0.16001 0.16006 0.23158 0.23772 0.24173 0.24430 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25023 0.25045 0.26711 0.26887 0.29323 0.31116 0.31117 0.31120 0.31177 0.31471 0.32312 0.32439 0.32495 0.32650 0.34955 0.35019 0.35059 0.36817 0.37882 0.42389 0.42527 0.42597 0.42631 0.42739 0.42800 0.45766 0.46033 0.46372 0.46453 0.46462 0.46478 0.46482 0.46491 0.46506 0.46543 0.47394 0.52732 RFO step: Lambda=-9.87807514D-07. 1 2 0.00131595 0.00000079 0.00000038 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.40729 3.40728 3.40867 3.40867 3.40955 3.42343 3.42687 3.39456 3.40844 3.41313 3.41074 2.82603 2.67565 2.67565 2.82924 2.67835 2.67834 2.67970 2.67316 2.67359 2.67412 2.66623 2.66622 2.67342 2.65449 2.65800 2.66042 2.06674 2.67251 2.65964 2.06383 2.66820 2.66336 2.06489 2.11227 2.11226 2.05865 2.11392 2.11392 2.05531 2.11616 2.12286 2.04417 2.13366 2.09100 2.05853 2.07137 2.09955 2.11227 2.07136 2.09956 2.11227 2.07325 2.09598 2.11393 2.07324 2.09599 2.11393 2.06576 2.08916 2.12826 2.08516 2.05917 2.13886 2.09264 2.06227 2.12828 2.11030 2.08965 2.08323 2.10786 2.10504 2.07028 2.07221 2.11011 2.10087 2.07145 2.11733 2.09440 2.07877 2.10770 2.09672 2.10921 2.06137 2.11260 2.11945 2.06764 2.09610 -1.57222 1.56939 1.57188 -1.56969 0.00353 -3.14011 -3.14050 -0.00095 -0.00353 3.14013 3.14050 0.00097 1.57538 -1.56621 -1.57549 1.56610 -0.01177 3.13668 3.13880 0.00406 0.01182 -3.13665 -3.13875 -0.00404 -0.00006 -3.14153 3.14152 0.00004 -0.00013 -3.14151 3.14148 0.00010 -0.00005 -3.14159 3.14154 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00324 3.13789 -3.13628 -0.00163 -0.00330 -3.13792 3.13620 0.00157 0.00008 3.14158 3.14155 -0.00013 -3.14153 0.00013 -0.00015 3.14150 -3.14154 0.00005 -0.00001 3.14159 -3.14154 0.00000 0.00005 3.14159 -0.00002 3.14158 -3.14152 0.00009 -3.14153 0.00005 0.00000 3.14158 -0.00005 3.14154 3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14158 -0.00015 -0.00015 -0.00014 -0.00014 -0.00011 0.00006 0.00006 -0.00031 -0.00009 -0.00014 -0.00020 -0.00015 -0.00001 -0.00001 -0.00018 -0.00001 0.00000 0.00001 -0.00006 -0.00008 0.00006 0.00010 0.00010 0.00010 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00006 -0.00002 -0.00004 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00009 0.00000 -0.00007 0.00004 0.00003 0.00002 -0.00007 0.00005 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00001 0.00011 -0.00006 -0.00005 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00003 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 0.00001 0.00001 0.00001 0.00001 0.00007 0.00026 0.00025 -0.00017 0.00011 0.00006 0.00005 -0.00022 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00008 -0.00010 0.00003 -0.00013 -0.00013 -0.00008 -0.00004 -0.00004 -0.00002 -0.00003 -0.00006 -0.00001 -0.00004 -0.00012 0.00001 -0.00004 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00006 0.00006 -0.00012 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00005 -0.00002 -0.00005 0.00007 -0.00006 -0.00010 0.00016 -0.00006 -0.00012 0.00018 -0.00011 0.00005 0.00006 0.00000 0.00006 -0.00006 -0.00016 0.00007 0.00009 -0.00010 0.00001 0.00009 -0.00018 0.00007 0.00011 0.00002 -0.00011 0.00010 0.00003 -0.00008 0.00005 0.00004 0.00004 -0.00004 -0.00003 -0.00002 -0.00011 0.00005 -0.00004 0.00001 0.00011 -0.00006 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00010 -0.00004 0.00008 0.00002 -0.00009 0.00004 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00010 -0.00002 0.00000 0.00012 -0.00010 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00053 -0.00052 -0.00052 -0.00042 0.00012 0.00012 -0.00105 -0.00035 -0.00050 -0.00068 -0.00039 -0.00001 -0.00001 -0.00048 0.00000 0.00000 0.00003 -0.00012 -0.00016 0.00013 0.00025 0.00025 0.00024 0.00005 -0.00001 0.00008 -0.00002 -0.00005 0.00002 -0.00001 -0.00015 0.00015 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00005 0.00007 -0.00012 0.00026 -0.00008 -0.00018 -0.00033 0.00036 -0.00002 -0.00032 0.00034 -0.00002 -0.00037 0.00039 -0.00001 -0.00036 0.00039 -0.00001 -0.00028 0.00017 0.00011 0.00010 -0.00027 0.00016 0.00003 -0.00026 0.00023 0.00001 -0.00004 0.00002 0.00046 -0.00028 -0.00018 -0.00013 0.00005 0.00008 -0.00016 0.00007 0.00009 -0.00009 -0.00001 0.00010 -0.00004 -0.00012 0.00016 0.00014 -0.00008 -0.00007 -0.00005 -0.00006 0.00024 0.00023 -0.00045 0.00075 -0.00073 0.00046 0.00049 -0.00077 0.00078 -0.00049 0.00017 0.00017 -0.00014 -0.00014 0.00050 -0.00086 0.00080 -0.00057 -0.00054 0.00084 -0.00084 0.00054 0.00013 -0.00007 0.00014 -0.00006 0.00019 -0.00013 0.00018 -0.00014 0.00006 -0.00003 0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00128 -0.00131 0.00007 0.00009 -0.00130 0.00138 -0.00002 -0.00018 -0.00002 0.00003 0.00019 -0.00011 -0.00019 0.00020 0.00012 -0.00005 -0.00004 0.00003 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00006 0.00004 -0.00010 -0.00012 -0.00009 -0.00007 -0.00001 0.00001 0.00004 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00052 -0.00051 -0.00050 -0.00050 -0.00035 0.00038 0.00036 -0.00123 -0.00024 -0.00043 -0.00063 -0.00061 -0.00001 -0.00001 -0.00067 -0.00001 0.00000 0.00003 -0.00020 -0.00026 0.00016 0.00012 0.00012 0.00016 0.00001 -0.00005 0.00006 -0.00004 -0.00011 0.00002 -0.00005 -0.00026 0.00016 -0.00006 0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00006 0.00010 0.00013 -0.00024 0.00030 -0.00008 -0.00021 -0.00034 0.00031 0.00003 -0.00032 0.00030 0.00002 -0.00038 0.00035 0.00003 -0.00037 0.00034 0.00003 -0.00030 0.00012 0.00018 0.00005 -0.00037 0.00033 -0.00003 -0.00038 0.00041 -0.00009 0.00001 0.00008 0.00046 -0.00022 -0.00024 -0.00029 0.00011 0.00017 -0.00026 0.00008 0.00018 -0.00027 0.00006 0.00020 -0.00002 -0.00023 0.00025 0.00017 -0.00016 -0.00001 -0.00002 -0.00002 0.00021 0.00020 -0.00047 0.00064 -0.00069 0.00042 0.00051 -0.00066 0.00072 -0.00045 0.00016 0.00016 -0.00013 -0.00013 0.00048 -0.00077 0.00076 -0.00049 -0.00052 0.00074 -0.00080 0.00047 0.00012 -0.00006 0.00012 -0.00006 0.00017 -0.00011 0.00016 -0.00012 0.00005 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00117 -0.00122 0.00005 0.00009 -0.00119 0.00128 0.00000 -0.00016 -0.00002 0.00003 0.00017 -0.00010 -0.00017 0.00017 0.00011 -0.00004 -0.00004 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00002 0.00005 0.00003 -0.00009 -0.00011 -0.00007 -0.00006 -0.00001 0.00001 0.00004 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 3.40677 3.40677 3.40816 3.40817 3.40920 3.42381 3.42723 3.39334 3.40820 3.41270 3.41011 2.82542 2.67564 2.67564 2.82858 2.67834 2.67834 2.67973 2.67296 2.67333 2.67428 2.66634 2.66634 2.67358 2.65450 2.65795 2.66048 2.06669 2.67240 2.65966 2.06378 2.66793 2.66351 2.06483 2.11229 2.11229 2.05860 2.11395 2.11395 2.05525 2.11626 2.12299 2.04393 2.13396 2.09092 2.05831 2.07103 2.09986 2.11230 2.07104 2.09985 2.11229 2.07288 2.09633 2.11396 2.07288 2.09633 2.11397 2.06546 2.08928 2.12844 2.08521 2.05880 2.13918 2.09261 2.06189 2.12869 2.11020 2.08966 2.08332 2.10832 2.10482 2.07004 2.07192 2.11022 2.10104 2.07119 2.11742 2.09458 2.07850 2.10776 2.09692 2.10919 2.06115 2.11285 2.11962 2.06748 2.09609 -1.57224 1.56937 1.57209 -1.56949 0.00306 -3.13947 -3.14118 -0.00052 -0.00302 3.13947 3.14122 0.00053 1.57554 -1.56606 -1.57562 1.56597 -0.01128 3.13591 3.13956 0.00357 0.01130 -3.13591 -3.13955 -0.00357 0.00006 3.14159 -3.14154 -0.00002 0.00003 3.14157 -3.14154 -0.00001 0.00000 3.14158 -3.14159 -0.00002 3.14159 0.00000 0.00000 3.14159 0.00315 3.13907 -3.13749 -0.00158 -0.00320 -3.13911 3.13748 0.00157 -0.00007 3.14156 3.14158 0.00003 3.14156 -0.00004 0.00002 -3.14158 -3.14159 0.00001 0.00002 -3.14157 -3.14158 0.00002 0.00001 -3.14157 0.00003 -3.14157 3.14158 -0.00002 3.14158 -0.00001 -0.00001 3.14159 -0.00001 3.14159 3.14157 -0.00001 -3.14159 -0.00001 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000055 0.004729 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057670e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 20 21 22 23 23 24 25 25 26 27 27 16 17 18 19 20 21 22 24 28 26 29 14 16 17 15 18 19 20 21 22 23 18 19 24 25 27 26 30 28 28 31 29 29 32 1.8031 1.8031 1.8038 1.8038 1.8043 1.8116 1.8134 1.7963 1.8037 1.8062 1.8049 1.4955 1.4159 1.4159 1.4972 1.4173 1.4173 1.418 1.4146 1.4148 1.4151 1.4109 1.4109 1.4147 1.4047 1.4066 1.4078 1.0937 1.4142 1.4074 1.0921 1.4119 1.4094 1.0927 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 14 16 15 15 18 12 12 20 13 13 22 1 1 12 2 2 12 3 3 13 4 4 13 5 5 14 6 6 14 7 7 15 15 15 26 8 8 20 21 21 28 10 10 23 22 22 29 9 9 24 11 11 26 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 17 17 18 19 19 20 21 21 22 23 23 12 18 18 12 19 19 13 16 16 13 17 17 14 24 24 14 25 25 15 27 27 26 30 30 20 28 28 28 31 31 23 29 29 29 32 32 24 25 25 26 27 27 121.0243 121.0236 117.9519 121.1187 121.1185 117.7608 121.2469 121.6308 117.1222 122.2495 119.8055 117.9449 118.6805 120.2953 121.0242 118.6801 120.2958 121.024 118.7887 120.0909 121.1192 118.7882 120.0912 121.1195 118.3594 119.7002 121.9404 119.471 117.9816 122.5474 119.8994 118.1594 121.9412 120.9111 119.7284 119.3605 120.7716 120.6101 118.6183 118.7288 120.9004 120.3707 118.6856 121.3143 120.0001 119.105 120.7621 120.1329 120.849 118.1081 121.0429 121.4354 118.4668 120.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 17 17 14 14 17 17 14 14 16 16 18 18 19 19 15 15 19 19 15 15 18 18 12 12 21 21 12 12 20 20 13 13 23 23 13 13 22 22 1 1 12 12 2 2 12 12 5 5 14 14 6 6 14 14 7 7 15 15 15 15 30 30 8 8 20 20 21 21 31 31 10 10 23 23 22 22 32 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 20 21 20 21 1 18 1 18 2 19 2 19 22 23 22 23 3 16 3 16 4 17 4 17 5 24 5 24 6 25 6 25 7 27 7 27 26 30 26 30 3 13 3 13 4 13 4 13 8 28 8 28 28 31 28 31 29 32 29 32 10 29 10 29 9 25 9 25 9 24 9 24 11 27 11 27 11 26 11 -90.0816 89.9195 90.0621 -89.9368 0.2022 -179.9148 -179.9372 -0.0542 -0.2021 179.9164 179.9374 0.0559 90.2625 -89.7373 -90.269 89.7311 -0.6741 179.7186 179.8401 0.2328 0.6771 -179.717 -179.8372 -0.2312 -0.0033 180.0034 -180.0044 0.0023 -0.0076 180.0049 -180.0066 0.006 -0.0028 180.0004 -180.003 0.0002 179.9997 0.0 -0.0001 180.0001 0.1857 179.7879 -179.6954 -0.0932 -0.1888 -179.7897 179.6908 0.0899 0.0046 179.9992 179.9978 -0.0077 180.0038 0.0072 -0.0086 -180.0052 -179.9973 0.0027 -0.0004 -180.0004 -179.9971 0.0002 0.0027 -180.0001 -0.0011 -180.0005 180.0044 0.0049 180.0035 0.0029 0.0001 179.9995 -0.0028 179.9968 180.0 -0.0004 -179.9999 0.0005 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 606.1756000000001 AuxInfo=1/0/N:23,27,25,15,22,26,29,21,28,13,14,12,24,18,19,20,16,17,7,10,11,6,9,8,3,4,5,1,2/E:(14,15)(17,18)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;;;;;s12;s13;s1s12;s2s12;s3s13s16;s4s13s17;s5s14;s6s14;s7s15;s15;s8s20;s21;s10s23;s22;s9s24s25;s11s26s27;s23;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426404 0.000000 3.155064 6.276991 0.000000 6.276877 3.155284 5.426205 0.000000 3.994644 3.995240 5.737645 5.738723 0.000000 4.026078 4.019462 5.778953 5.773763 5.453846 0.000000 5.848625 5.847663 4.049897 4.049156 5.509940 7.793519 0.000000 5.728708 5.725749 8.349368 8.347872 3.158612 6.260403 8.668527 0.000000 6.398220 6.395319 9.350835 9.348969 5.469937 5.335269 10.582525 3.188939 0.000000 8.234426 8.233726 5.662402 5.660444 10.023401 8.388551 6.247554 12.763202 13.312577 0.000000 9.349136 9.350086 6.395671 6.396735 10.437835 10.438328 5.347873 13.501972 14.738682 3.235251 0.000000 2.719276 2.719395 4.024570 4.024638 3.006122 3.045189 5.026566 5.199183 5.975369 7.604476 8.764737 0.000000 4.029337 4.029569 2.718760 2.718860 4.908557 4.952004 3.083206 7.730096 8.771552 5.114844 5.968340 2.796551 0.000000 2.997808 2.997779 5.194811 5.194846 2.718103 2.743612 6.299057 4.021985 4.518329 8.973982 10.222113 1.457420 4.253972 0.000000 5.194705 5.194857 2.997686 2.997622 6.169848 6.212605 2.737040 9.104522 10.222274 3.987014 4.517665 4.247384 1.450832 5.704804 0.000000 1.743576 4.018856 2.727751 4.533309 3.575661 3.617451 4.618540 5.932582 6.781958 7.065990 8.156866 1.394992 2.421691 2.470567 3.749662 0.000000 4.018760 1.743586 4.533412 2.727921 3.576236 3.613727 4.618343 5.931419 6.780613 7.065518 8.157440 1.394978 2.421917 2.470423 3.749833 2.416102 0.000000 2.727910 4.533449 1.743549 4.018598 4.504115 4.547850 3.668916 7.176968 8.158059 5.841554 6.780496 2.416180 1.398068 3.749878 2.470303 1.394917 2.789879 0.000000 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0.95070 0.85034 -0.05833 -0.04548 0.24198 0.51151 0.20666 0.50915 0.20417 0.50946 0.20692 -0.4837 -0.8491 -0.0009 0.9773 -243.6790 -235.5147 -242.2569 10.5688 0.0140 0.0028 -3.1954 4.9688 -1.7734 10.5688 0.0140 0.0028 -7.1226 -29.6964 -0.1279 11.1373 -4.9225 -0.0566 8.9160 -8.0217 -0.0354 0.0135 -24276.9847 -3216.9883 -2562.1934 665.5598 1.0068 264.2036 0.2301 0.4240 0.0693 -4391.2205 -4433.7224 -1008.0076 0.1723 0.2400 72.9407 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 0 606.1756000000001 AuxInfo=1/0/N:23,27,25,15,22,26,29,21,28,13,14,12,24,18,19,20,16,17,7,10,11,6,9,8,3,4,5,1,2/E:(14,15)(17,18)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;;;;;s12;s13;s1s12;s2s12;s3s13s16;s4s13s17;s5s14;s6s14;s7s15;s15;s8s20;s21;s10s23;s22;s9s24s25;s11s26s27;s23;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540343 0.000000 3.224849 6.413879 0.000000 6.413878 3.224868 5.548054 0.000000 4.077574 4.076791 5.863834 5.863221 0.000000 4.106836 4.107663 5.909004 5.909665 5.559260 0.000000 5.954591 5.954849 4.125759 4.126008 5.611653 7.945380 0.000000 5.871854 5.871250 8.547192 8.546737 3.227773 6.419627 8.839350 0.000000 6.573635 6.573645 9.595924 9.595947 5.587145 5.508077 10.814701 3.253792 0.000000 8.483325 8.483250 5.842883 5.842836 10.306958 8.664140 6.420819 13.132799 13.737442 0.000000 9.603595 9.603599 6.583666 6.583651 10.716562 10.727547 5.521279 13.858476 15.156317 3.291982 0.000000 2.776007 2.775998 4.119159 4.119159 3.066426 3.105051 5.120562 5.330626 6.141247 7.849955 9.015559 0.000000 4.122442 4.122444 2.779355 2.779347 5.024154 5.070767 3.132623 7.924794 9.014322 5.282874 6.142515 2.873156 0.000000 3.066736 3.066707 5.320849 5.320843 2.774301 2.793653 6.426345 4.129817 4.645849 9.257290 10.510988 1.495469 4.368625 0.000000 5.327067 5.327066 3.074377 3.074358 6.330818 6.370979 2.801425 9.343690 10.511414 4.103948 4.645378 4.370315 1.497171 5.865781 0.000000 1.803059 4.086044 2.792181 4.610830 3.652594 3.691034 4.686847 6.088111 6.977265 7.277442 8.374193 1.415894 2.463011 2.534528 3.837442 0.000000 4.086050 1.803056 4.610833 2.792186 3.652213 3.691442 4.686989 6.087859 6.977273 7.277403 8.374193 1.415892 2.463012 2.534517 3.837440 2.426702 0.000000 2.794332 4.610108 1.803789 4.088660 4.595756 4.637512 3.729780 7.345253 8.370228 6.032945 6.981213 2.460616 1.417319 3.833227 2.538432 1.410906 2.807055 0.000000 4.610105 2.794337 4.088662 1.803791 4.595432 4.637855 3.729931 7.345030 8.370234 6.032913 6.981213 2.460612 1.417317 3.833218 2.538427 2.807050 1.410905 2.426705 0.000000 3.653391 3.653046 6.082412 6.082184 1.804258 4.096070 6.712603 2.797950 4.109351 10.374878 11.319314 2.539153 5.246587 1.418034 6.713539 3.422349 3.422191 4.697050 4.696925 0.000000 3.655418 3.655658 6.087344 6.087532 4.077998 1.811603 7.655717 4.608293 4.070217 9.685502 11.309546 2.540932 5.250116 1.414578 6.714748 3.423798 3.423915 4.699071 4.699163 2.416776 0.000000 6.105736 6.105812 3.666127 3.666182 6.642159 7.612628 1.813421 9.809331 11.340229 4.607461 4.080793 5.266275 2.550247 6.731936 1.414802 4.717201 4.717243 3.438773 3.438817 7.362900 7.746068 0.000000 6.062156 6.062077 3.651456 3.651361 7.540038 6.612757 4.105627 10.421717 11.270916 2.772228 4.118194 5.216852 2.519949 6.678839 1.415084 4.671356 4.671310 3.401327 3.401275 7.699512 7.304375 2.424985 0.000000 4.603688 4.603312 7.346168 7.345917 2.790359 4.623347 8.091077 1.796325 2.805223 11.694022 12.727551 3.847380 6.634045 2.476862 8.111197 4.704505 4.704348 6.039371 6.039239 1.414713 2.811969 8.777575 9.056243 0.000000 4.600931 4.601234 7.343091 7.343321 4.622086 2.764598 8.894255 4.111429 2.761529 11.068080 12.709794 3.842964 6.629213 2.472297 8.104057 4.699363 4.699497 6.033745 6.033855 2.817848 1.404694 9.098468 8.708807 2.456363 0.000000 7.320319 7.320255 4.592736 4.592659 8.779908 7.981125 4.614839 11.744501 12.674648 1.806153 2.812362 6.598983 3.820170 8.071392 2.455865 6.008195 6.008159 4.676999 4.676962 9.054172 8.711978 2.801620 1.407832 10.425647 10.116317 0.000000 7.359591 7.359659 4.610074 4.610120 8.018016 8.836029 2.770260 11.201481 12.737788 4.120542 2.769289 6.641638 3.846999 8.118087 2.466914 6.047884 6.047918 4.709696 4.709730 8.769426 9.090433 1.406553 2.822643 10.184110 10.457852 2.444553 0.000000 4.996445 4.996426 7.886984 7.886986 4.099404 4.077170 9.072422 2.795346 1.803671 11.990373 13.353453 4.338005 7.211160 2.842538 8.708310 5.210982 5.210979 6.591298 6.591294 2.432705 2.419616 9.543806 9.486067 1.414231 1.407420 10.887004 10.939122 0.000000 7.892692 7.892692 5.005112 5.005092 8.989088 8.993112 4.086581 12.098140 13.351435 2.811874 1.804884 7.210751 4.337803 8.706158 2.840761 6.593630 6.593628 5.213369 5.213366 9.528335 9.515408 2.427605 2.442005 10.933729 10.913571 1.411950 1.409388 11.548599 0.000000 5.866042 5.865900 3.821701 3.821559 7.644424 5.900671 4.976311 10.325353 10.859067 2.881035 4.977444 5.007318 2.724104 6.386753 2.175659 4.526963 4.526882 3.437554 3.437467 7.544607 6.814968 3.421218 1.093671 8.837583 8.204806 2.165168 3.916265 9.109358 3.428932 0.000000 5.335210 5.335699 8.046050 8.046432 5.714213 2.892479 9.826662 4.969696 2.883289 11.511297 13.369177 4.717816 7.387085 3.459656 8.827064 5.510591 5.510802 6.798927 6.799109 3.909980 2.177521 9.905081 9.301330 3.445228 1.092132 10.699609 11.233947 2.174366 11.590121 8.694920 0.000000 8.073206 8.073318 5.347326 5.347411 8.452000 9.779781 2.897370 11.673299 13.422007 4.985801 2.890343 7.411081 4.727091 8.855399 3.455873 6.823622 6.823677 5.528450 5.528504 9.380456 9.911715 2.178202 3.915333 10.788153 11.252252 3.435355 1.092690 11.637059 2.174064 5.008952 12.076178 0.000000 0.1957472 0.0424409 0.0414295 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= 324 324 327 328 328 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 25200 NPrTT= 117977 LenC2= 17147 LenP2D= 48132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 2.21D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 321 321 321 321 325 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -5746.06473424394 -5746.09252573525 -0.027791491302 -5746.31310927407 -0.220583538819 -5746.35887727098 -0.045767996915 -5746.45518388442 -0.096306613439 -5746.46051063652 -0.005326752098 -5746.46137601051 -0.000865373988 -5746.46146017771 -0.000084167201 -5746.46148646173 -0.000026284022 -5746.46194412042 -0.000457658689 -5746.46199681129 -0.000052690875 -5746.46199242523 0.000004386065 -5746.46199753518 -0.000005109954 -5746.46199767359 -0.000000138411 -5746.46199767688 -0.000000003289 -5746.46199767735 -0.000000000464 -5746.46199767768 -0.000000000338 -5746.46199767753 0.000000000153 -5746.46199767749 0.000000000042 -5746.46199768 19 5.731147013432e+03 -2.327081040019e+04 6.966998254469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 465590 IEndB= 465590 NGot= 939524096 MDV= 939222987 LenX= 939222987 LenY= 939075090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90319176e-01 -3.34075076e-01 -3.72870761e-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 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.014911897 -0.000812342 -0.023187160 -0.014908438 -0.000882388 0.023162481 0.014622678 0.001195247 -0.023874032 0.014588331 0.001129376 0.023859084 0.012593616 0.023585665 0.000053468 0.021442784 -0.028069246 -0.000085748 -0.020876693 0.031113367 0.000036084 -0.016570985 0.024711318 0.000064607 -0.034424327 -0.000970704 0.000022909 0.021005546 -0.031869127 -0.000038318 0.037299307 0.000360477 0.000008322 0.001717775 0.001768506 -0.000013846 -0.009434658 0.001909331 0.000114275 0.006251761 -0.003708152 -0.000011870 0.004140009 -0.002713379 -0.000047350 0.009243740 0.000362432 0.008176168 0.009370284 0.000446728 -0.008159368 -0.007544034 -0.001063318 0.009252253 -0.007547767 -0.001043107 -0.009321017 -0.009083825 -0.013096982 -0.000144496 -0.026444913 0.016346551 0.000256726 0.020997960 -0.016402476 0.000017299 0.002134264 -0.002502664 0.000010411 -0.002126281 -0.000422859 -0.000051724 -0.002072805 -0.010052260 -0.000041209 -0.013116348 0.009172295 0.000050294 0.001357406 0.008137371 -0.000015706 0.020746494 -0.008942141 -0.000057991 -0.017448950 0.004833717 -0.000022393 -0.001309322 -0.002605277 -0.000006322 -0.002142302 -0.002610131 -0.000011197 0.002451589 0.002694173 0.000005366 0.037299307 0.012662896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -5746.49374077699 -5746.49375930935 -0.000018532361 -5746.49375417035 0.000005138994 -5746.49376217011 -0.000007999759 -5746.49376231206 -0.000000141943 -5746.49376232813 -0.000000016073 -5746.49376233001 -0.000000001881 -5746.49376233011 -0.000000000102 -5746.49376233029 -0.000000000178 -5746.49376233024 0.000000000051 -5746.49376233 10 5.728945153787e+03 -2.304192848133e+04 6.853802467385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 465590 IEndB= 465590 NGot= 939524096 MDV= 939222987 LenX= 939222987 LenY= 939075090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.00882 -0.01016 -0.00248 0.00001 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22398 0.97518 1.00921 1.09712 0.92485 1.79800 1.80236 1.78668 0.22730 0.22733 0.22837 0.86743 0.91821 0.72125 0.82012 0.94744 0.63333 0.74385 1.22398 0.97518 1.00921 1.09712 0.92485 1.79800 1.80236 1.78668 0.22730 0.22733 0.22837 0.86740 0.91818 0.72131 0.82008 0.94740 0.63341 0.74385 1.22398 0.97518 1.00922 1.09722 0.92423 1.79814 1.80230 1.78658 0.22729 0.22737 0.22838 0.86934 0.91717 0.71997 0.82187 0.94867 0.63204 0.74385 1.22398 0.97518 1.00922 1.09722 0.92423 1.79815 1.80231 1.78658 0.22729 0.22737 0.22838 0.86937 0.91721 0.71990 0.82190 0.94872 0.63196 0.74385 1.22398 0.97519 1.00924 1.09746 0.92669 1.79918 1.78548 1.80234 0.22719 0.22849 0.22733 0.88253 0.70559 0.91806 0.84558 0.61403 0.94689 0.74385 1.22400 0.97499 1.00959 1.09367 0.93108 1.79743 1.78731 1.80246 0.22743 0.22839 0.22744 0.85860 0.72846 0.91824 0.83673 0.65400 0.95686 0.74384 1.22400 0.97495 1.00967 1.09253 0.93140 1.79780 1.78700 1.80245 0.22743 0.22843 0.22749 0.86314 0.72414 0.91752 0.84577 0.65153 0.95954 0.74385 1.22398 0.97514 1.00937 1.09879 0.91619 1.79686 1.78765 1.80249 0.22741 0.22829 0.22751 0.85288 0.73383 0.91813 0.79852 0.64616 0.95558 0.74385 1.22399 0.97498 1.00974 1.09632 0.92084 1.78087 1.80376 1.80247 0.22893 0.22684 0.22760 0.64614 0.94088 0.91688 0.52933 0.93741 0.96161 0.74385 1.22400 0.97493 1.00975 1.09477 0.92246 1.79816 1.78650 1.80255 0.22736 0.22849 0.22763 0.86845 0.71788 0.91746 0.84438 0.63781 0.96556 0.74385 1.22400 0.97492 1.00980 1.09525 0.92089 1.78091 1.80380 1.80246 0.22893 0.22688 0.22763 0.64661 0.94087 0.91644 0.53275 0.94298 0.96376 1.17430 0.81379 0.74627 0.39854 0.89787 0.81776 0.89461 -0.12104 0.22437 -0.40712 1.17431 0.81378 0.74806 0.40471 0.90708 0.80911 0.89117 -0.11582 0.22074 -0.40928 1.17429 0.81380 0.74552 0.38425 0.89420 0.89335 0.82812 -0.13841 -0.35764 0.23822 1.17431 0.81383 0.74693 0.41771 0.88995 0.90604 0.81560 -0.14343 -0.28096 0.24619 1.17441 0.81377 0.73201 0.75082 0.88978 0.84796 0.81572 0.04500 0.24157 0.00594 1.17441 0.81377 0.73201 0.75082 0.88977 0.84795 0.81575 0.04499 0.24157 0.00595 1.17441 0.81378 0.73193 0.75049 0.88942 0.84812 0.81605 0.05653 0.24607 0.01231 1.17441 0.81378 0.73193 0.75048 0.88943 0.84814 0.81602 0.05655 0.24609 0.01228 1.17444 0.81378 0.73470 0.74955 0.89559 0.80815 0.84203 -0.04262 0.01247 0.24178 1.17446 0.81379 0.73979 0.74337 0.89695 0.81244 0.83239 0.06522 -0.03241 0.24625 1.17447 0.81380 0.74025 0.74042 0.89841 0.80844 0.83271 0.06142 -0.01315 0.24663 1.17437 0.81394 0.75333 0.53829 0.89955 0.94487 0.77251 0.00423 0.19379 0.20860 1.17438 0.81392 0.73179 0.68448 0.87871 0.82595 0.86170 -0.04765 -0.06974 0.23798 1.17433 0.81403 0.75106 0.51111 0.89852 0.94121 0.79114 0.01572 0.13086 0.20906 1.17443 0.81394 0.73982 0.67065 0.90145 0.80777 0.84514 0.00036 -0.10856 0.24275 1.17435 0.81402 0.75177 0.51607 0.90119 0.93917 0.78588 -0.01685 0.10709 0.21128 1.17444 0.81393 0.74012 0.70044 0.77896 0.93334 0.83575 -0.03704 -0.07209 0.24084 1.17445 0.81394 0.74141 0.69094 0.77529 0.93551 0.83667 -0.04046 -0.07481 0.24239 0.50820 0.21201 0.50488 0.20415 0.50536 0.20715 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H 0.047987 0.047990 0.047191 0.047190 0.040897 -0.000526 -0.008633 0.057364 0.027548 0.008027 0.017269 0.560657 0.556144 0.524293 0.413831 -0.316987 -0.316985 -0.339114 -0.339121 -0.229861 -0.292227 -0.303394 -0.303484 -0.091518 -0.237036 -0.087759 -0.183953 -0.108705 -0.095332 0.279793 0.290967 0.287486 0.00000 -2.56215710e-01 -3.55353540e-01 -4.71423452e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6512 -0.9032 -0.0012 1.1135 -244.8412 -237.1389 -244.1537 11.2292 0.0129 0.0082 -2.7966 4.9057 -2.1091 11.2292 0.0129 0.0082 -18.4183 -30.8773 -0.0504 10.9917 -3.5543 -0.0259 9.5247 -8.4988 -0.0242 -0.0019 -25771.6765 -3339.5924 -2661.0806 740.8429 0.4251 284.0671 -0.3375 -0.1128 -0.6683 -4622.0948 -4698.2425 -1049.5127 0.0697 0.0177 82.1340 0 -5746.4937623 3.509E-9 1.023E-4 -2.0792092,3.6472601,-1.5680509,8.3486555,0.0096012,0.0061258 C01 [X(C18H3Cl11)] -0.2562157 -0.3553535 -0.0004714 @ 0.000032938 -0.000013784 0.000149869 0.000034556 -0.000013700 -0.000148355 -0.000023927 -0.000022297 0.000149349 -0.000024848 -0.000022616 -0.000148752 -0.000020410 -0.000111486 -0.000003645 0.000010024 -0.000063831 0.000004857 -0.000012375 0.000060547 0.000001310 0.000133406 -0.000285454 0.000001053 0.000090923 0.000007892 -0.000000340 -0.000088029 0.000106466 0.000001544 -0.000196040 -0.000001208 -0.000000108 -0.000188296 -0.000033881 -0.000000913 0.000237561 -0.000043686 -0.000002130 0.000205959 -0.000045294 0.000001221 -0.000243904 0.000152089 0.000001375 -0.000110164 0.000023094 -0.000126100 -0.000110507 0.000024891 0.000126380 0.000092671 0.000045016 -0.000131072 0.000092775 0.000045103 0.000133233 0.000070706 0.000044712 0.000012806 -0.000003437 0.000201571 -0.000017699 0.000049004 -0.000226597 -0.000004178 0.000012501 -0.000082891 0.000000690 -0.000257621 0.000322981 -0.000009915 -0.000055385 -0.000097651 0.000008622 0.000131019 -0.000009366 -0.000002515 -0.000016304 0.000125711 0.000001383 -0.000027693 0.000054095 0.000002229 0.000192996 -0.000147352 0.000000200 -0.000002623 0.000005192 0.000000091 0.000003352 0.000007909 -0.000000549 -0.000008828 -0.000006174 0.000000057 606.1756000000001 AuxInfo=1/0/N:23,27,25,15,22,26,29,21,28,13,14,12,24,18,19,20,16,17,7,10,11,6,9,8,3,4,5,1,2/E:(14,15)(17,18)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;;;;;s12;s13;s1s12;s2s12;s3s13s16;s4s13s17;s5s14;s6s14;s7s15;s15;s8s20;s21;s10s23;s22;s9s24s25;s11s26s27;s23;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000025472 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H3Cl11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 606.1756000000001 0 1 AuxInfo=1/0/N:23,27,25,15,22,26,29,21,28,13,14,12,24,18,19,20,16,17,7,10,11,6,9,8,3,4,5,1,2/E:(14,15)(17,18)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;;;;;s12;s13;s1s12;s2s12;s3s13s16;s4s13s17;s5s14;s6s14;s7s15;s15;s8s20;s21;s10s23;s22;s9s24s25;s11s26s27;s23;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1387.inp" -scrdir="/scratch/" chk=000025472-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 000025472 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 35 35 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000351 0.000108 0.005462 0.001710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4712.6870426884 384 840 384 149 149 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 32 32 32 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 0 606.1756000000001 AuxInfo=1/0/N:23,27,25,15,22,26,29,21,28,13,14,12,24,18,19,20,16,17,7,10,11,6,9,8,3,4,5,1,2/E:(14,15)(17,18)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;;;;;s12;s13;s1s12;s2s12;s3s13s16;s4s13s17;s5s14;s6s14;s7s15;s15;s8s20;s21;s10s23;s22;s9s24s25;s11s26s27;s23;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540343 0.000000 3.224849 6.413879 0.000000 6.413878 3.224868 5.548055 0.000000 4.077573 4.076792 5.863834 5.863222 0.000000 4.106836 4.107663 5.909005 5.909665 5.559260 0.000000 5.954591 5.954850 4.125759 4.126009 5.611654 7.945380 0.000000 5.871853 5.871250 8.547192 8.546737 3.227773 6.419627 8.839351 0.000000 6.573635 6.573645 9.595925 9.595947 5.587145 5.508078 10.814701 3.253791 0.000000 8.483324 8.483250 5.842883 5.842836 10.306957 8.664140 6.420819 13.132799 13.737442 0.000000 9.603596 9.603599 6.583666 6.583651 10.716563 10.727547 5.521279 13.858477 15.156317 3.291982 0.000000 2.776007 2.775999 4.119159 4.119159 3.066426 3.105051 5.120563 5.330626 6.141247 7.849955 9.015560 0.000000 4.122442 4.122444 2.779356 2.779347 5.024155 5.070767 3.132623 7.924794 9.014323 5.282873 6.142515 2.873156 0.000000 3.066736 3.066708 5.320850 5.320843 2.774300 2.793654 6.426345 4.129817 4.645849 9.257290 10.510988 1.495469 4.368625 0.000000 5.327067 5.327066 3.074378 3.074358 6.330818 6.370978 2.801425 9.343689 10.511414 4.103948 4.645379 4.370315 1.497170 5.865781 0.000000 1.803059 4.086044 2.792182 4.610829 3.652594 3.691035 4.686847 6.088111 6.977266 7.277441 8.374193 1.415894 2.463011 2.534528 3.837441 0.000000 4.086049 1.803057 4.610833 2.792186 3.652213 3.691442 4.686989 6.087858 6.977273 7.277403 8.374193 1.415891 2.463012 2.534517 3.837439 2.426701 0.000000 2.794332 4.610108 1.803789 4.088660 4.595756 4.637511 3.729781 7.345253 8.370228 6.032945 6.981214 2.460616 1.417320 3.833227 2.538432 1.410905 2.807055 0.000000 4.610105 2.794336 4.088663 1.803791 4.595432 4.637855 3.729931 7.345029 8.370234 6.032914 6.981213 2.460612 1.417317 3.833218 2.538427 2.807050 1.410905 2.426705 0.000000 3.653391 3.653046 6.082412 6.082183 1.804257 4.096071 6.712604 2.797949 4.109352 10.374877 11.319314 2.539153 5.246588 1.418034 6.713538 3.422349 3.422191 4.697050 4.696924 0.000000 3.655418 3.655658 6.087345 6.087532 4.077998 1.811604 7.655717 4.608293 4.070217 9.685502 11.309547 2.540932 5.250117 1.414578 6.714748 3.423799 3.423915 4.699072 4.699164 2.416777 0.000000 6.105736 6.105812 3.666127 3.666182 6.642159 7.612627 1.813420 9.809331 11.340229 4.607461 4.080794 5.266275 2.550247 6.731936 1.414802 4.717201 4.717243 3.438773 3.438817 7.362900 7.746069 0.000000 6.062156 6.062078 3.651456 3.651361 7.540038 6.612757 4.105627 10.421717 11.270917 2.772227 4.118193 5.216853 2.519948 6.678839 1.415085 4.671356 4.671310 3.401328 3.401276 7.699513 7.304376 2.424985 0.000000 4.603688 4.603312 7.346168 7.345917 2.790359 4.623348 8.091078 1.796324 2.805223 11.694022 12.727551 3.847380 6.634046 2.476862 8.111197 4.704506 4.704347 6.039371 6.039239 1.414714 2.811969 8.777575 9.056243 0.000000 4.600931 4.601234 7.343091 7.343320 4.622085 2.764598 8.894255 4.111429 2.761530 11.068080 12.709794 3.842963 6.629212 2.472297 8.104056 4.699363 4.699497 6.033745 6.033855 2.817848 1.404694 9.098468 8.708807 2.456363 0.000000 7.320319 7.320256 4.592737 4.592659 8.779909 7.981125 4.614840 11.744501 12.674649 1.806152 2.812362 6.598984 3.820170 8.071392 2.455866 6.008195 6.008160 4.677000 4.676963 9.054172 8.711979 2.801621 1.407832 10.425647 10.116317 0.000000 7.359591 7.359659 4.610074 4.610120 8.018017 8.836029 2.770260 11.201482 12.737788 4.120542 2.769290 6.641639 3.846999 8.118087 2.466914 6.047884 6.047918 4.709696 4.709730 8.769426 9.090434 1.406554 2.822643 10.184110 10.457851 2.444554 0.000000 4.996444 4.996426 7.886984 7.886986 4.099404 4.077171 9.072423 2.795346 1.803671 11.990373 13.353453 4.338005 7.211160 2.842538 8.708310 5.210983 5.210978 6.591298 6.591294 2.432706 2.419616 9.543806 9.486068 1.414231 1.407421 10.887005 10.939122 0.000000 7.892692 7.892692 5.005112 5.005092 8.989088 8.993112 4.086581 12.098140 13.351436 2.811874 1.804884 7.210751 4.337803 8.706158 2.840762 6.593629 6.593628 5.213369 5.213366 9.528334 9.515409 2.427605 2.442004 10.933729 10.913570 1.411950 1.409388 11.548599 0.000000 5.866042 5.865900 3.821701 3.821559 7.644424 5.900670 4.976311 10.325353 10.859067 2.881035 4.977445 5.007318 2.724103 6.386753 2.175659 4.526962 4.526882 3.437554 3.437468 7.544607 6.814968 3.421219 1.093671 8.837582 8.204805 2.165168 3.916266 9.109358 3.428932 0.000000 5.335210 5.335699 8.046051 8.046432 5.714213 2.892480 9.826662 4.969696 2.883289 11.511297 13.369177 4.717816 7.387085 3.459656 8.827064 5.510591 5.510802 6.798927 6.799109 3.909981 2.177521 9.905081 9.301331 3.445229 1.092133 10.699609 11.233947 2.174367 11.590120 8.694920 0.000000 8.073206 8.073319 5.347326 5.347412 8.452001 9.779781 2.897370 11.673299 13.422008 4.985801 2.890343 7.411081 4.727091 8.855399 3.455874 6.823622 6.823678 5.528450 5.528505 9.380456 9.911715 2.178202 3.915333 10.788153 11.252252 3.435356 1.092690 11.637059 2.174064 5.008953 12.076178 0.000000 C18H3Cl11 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 0 606.1756000000001 AuxInfo=1/0/N:23,27,25,15,22,26,29,21,28,13,14,12,24,18,19,20,16,17,7,10,11,6,9,8,3,4,5,1,2/E:(14,15)(17,18)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;;;;;s12;s13;s1s12;s2s12;s3s13s16;s4s13s17;s5s14;s6s14;s7s15;s15;s8s20;s21;s10s23;s22;s9s24s25;s11s26s27;s23;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1957472 0.0424409 0.0414295 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= 25200 NPrTT= 117977 LenC2= 17147 LenP2D= 48132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 2.21D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 321 322 325 325 328 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -5746.16351758220 -5746.17787443755 -0.014356855345 -5746.32053261544 -0.142658177896 -5746.15572782454 0.164804790904 -5746.46946932752 -0.313741502976 -5746.49009659605 -0.020627268537 -5746.49257128979 -0.002474693738 -5746.49289496344 -0.000323673650 -5746.49301421302 -0.000119249575 -5746.49370085585 -0.000686642830 -5746.49372969156 -0.000028835715 -5746.49372142557 0.000008265986 -5746.49373144924 -0.000010023665 -5746.49373176444 -0.000000315196 -5746.49373176881 -0.000000004378 -5746.49373176972 -0.000000000902 -5746.49373176964 0.000000000076 -5746.49373176965 -0.000000000011 -5746.49373177 18 5.728945215957e+03 -2.304192844133e+04 6.853802450916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 466198 IEndB= 466198 NGot= 939524096 MDV= 939222379 LenX= 939222379 LenY= 939074482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.54D-14 1.01D-09 XBig12= 8.00D+02 8.91D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.54D-14 1.01D-09 XBig12= 1.13D+02 1.49D+00. 96 vectors produced by pass 2 Test12= 3.54D-14 1.01D-09 XBig12= 9.94D-01 1.93D-01. 96 vectors produced by pass 3 Test12= 3.54D-14 1.01D-09 XBig12= 2.81D-03 5.75D-03. 96 vectors produced by pass 4 Test12= 3.54D-14 1.01D-09 XBig12= 2.51D-06 1.72D-04. 58 vectors produced by pass 5 Test12= 3.54D-14 1.01D-09 XBig12= 7.89D-10 2.29D-06. 3 vectors produced by pass 6 Test12= 3.54D-14 1.01D-09 XBig12= 2.91D-13 3.34D-08. 3 vectors produced by pass 7 Test12= 3.54D-14 1.01D-09 XBig12= 1.00D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 544 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.119 -17.335 268.472 -0.009 0.013 211.538 735.832 -41.169 547.487 -0.019 0.029 411.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6091.700S 2017-04-29T10:03:43.000+02:00 -100.74002 -100.74002 -100.73979 -100.73913 -100.73913 -100.73845 -100.73831 -100.73786 -100.73185 -100.73080 -100.73013 -10.01788 -10.01576 -10.01575 -10.01558 -10.01515 -10.01515 -10.01465 -10.01215 -10.00693 -10.00357 -10.00318 -9.98853 -9.98629 -9.98477 -9.97400 -9.96417 -9.95884 -9.95872 -9.21886 -9.21885 -9.21862 -9.21797 -9.21796 -9.21724 -9.21715 -9.21676 -9.21072 -9.20970 -9.20901 -7.04517 -7.04517 -7.04496 -7.04430 -7.04430 -7.04381 -7.04350 -7.04284 -7.03697 -7.03570 -7.03527 -7.03081 -7.03081 -7.03059 -7.02998 -7.02998 -7.02996 -7.02995 -7.02972 -7.02910 -7.02907 -7.02905 -7.02905 -7.02871 -7.02831 -7.02818 -7.02817 -7.02265 -7.02194 -7.02168 -7.02118 -7.02090 -7.02027 -0.89131 -0.87905 -0.86456 -0.84594 -0.83983 -0.83247 -0.82778 -0.81562 -0.80562 -0.80308 -0.80061 -0.78135 -0.77481 -0.77300 -0.74535 -0.72353 -0.70079 -0.69446 -0.68686 -0.67902 -0.62622 -0.59948 -0.59023 -0.57792 -0.57638 -0.55728 -0.50954 -0.50757 -0.50136 -0.49970 -0.48463 -0.47108 -0.45321 -0.44240 -0.43997 -0.43089 -0.42989 -0.42963 -0.42105 -0.41738 -0.41553 -0.41096 -0.40289 -0.38761 -0.38755 -0.38562 -0.37351 -0.37169 -0.36791 -0.35432 -0.34761 -0.34582 -0.33515 -0.32290 -0.31970 -0.31757 -0.31467 -0.31315 -0.30848 -0.30452 -0.30413 -0.30122 -0.29685 -0.29489 -0.29312 -0.29280 -0.29200 -0.28488 -0.28410 -0.28260 -0.26055 -0.25849 -0.25564 -0.24725 -0.24500 -0.24037 -0.10082 -0.09733 -0.09438 -0.09167 -0.08784 -0.08545 -0.08433 -0.07956 -0.06734 -0.05245 -0.04235 -0.03627 -0.03162 -0.02131 0.00101 0.00288 0.01276 0.03919 0.04474 0.05321 0.10228 0.11699 0.12077 0.13253 0.13945 0.15034 0.15777 0.17446 0.17500 0.18088 0.18798 0.19955 0.20904 0.21693 0.22969 0.23519 0.23930 0.24345 0.24719 0.25521 0.26842 0.28354 0.29082 0.29300 0.29727 0.29928 0.30601 0.30975 0.31471 0.31775 0.32359 0.32518 0.33055 0.33456 0.33781 0.33804 0.34528 0.34532 0.34816 0.35367 0.36142 0.36916 0.37011 0.37230 0.37532 0.38289 0.39232 0.39420 0.39760 0.39764 0.40002 0.40547 0.41970 0.44032 0.44926 0.45712 0.45989 0.46517 0.47599 0.48023 0.48431 0.48985 0.49139 0.50165 0.51241 0.52061 0.52284 0.53260 0.54215 0.54554 0.54661 0.57186 0.57479 0.59282 0.60427 0.61073 0.62027 0.62282 0.63026 0.63677 0.64247 0.64482 0.64806 0.65770 0.66348 0.67063 0.68215 0.68394 0.68812 0.69336 0.69705 0.70280 0.71273 0.71459 0.72126 0.73671 0.73943 0.73988 0.74102 0.75348 0.76532 0.76803 0.77409 0.78613 0.78691 0.80424 0.81776 0.82821 0.85663 0.86325 0.86889 0.87875 0.88540 0.90650 0.91129 0.91771 0.92077 0.93511 0.93909 0.96389 0.97180 0.98096 1.00377 1.00978 1.01933 1.02434 1.04061 1.11158 1.13026 1.13850 1.14658 1.14894 1.15981 1.20146 1.21333 1.23017 1.25120 1.25244 1.26854 1.32954 1.33783 1.38431 5.81698 5.82248 5.83090 5.83405 5.83841 5.84608 5.85092 5.85132 5.85325 5.85609 5.85815 5.86406 5.86589 5.87064 5.87118 5.87204 5.87339 5.87349 5.87758 5.87929 5.88382 5.88502 5.88808 5.89092 5.89631 5.89740 5.89939 5.91009 5.91762 5.93561 5.96216 5.96378 5.98475 8.66569 8.71313 8.71662 8.79312 8.82845 8.83899 8.85355 8.88807 8.92354 8.92965 8.93159 22.16594 22.32207 22.39685 22.49095 22.50971 22.51117 22.52769 22.55198 22.59937 22.62323 22.62885 22.63952 22.64145 22.64405 22.64843 22.74758 22.75231 22.77868 217.55518 217.60869 217.61515 217.69827 217.73586 217.74592 217.76884 217.80430 217.83707 217.84477 217.85538 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H 0.047966 0.047969 0.047190 0.047188 0.040904 -0.000525 -0.008623 0.057363 0.027542 0.008037 0.017274 0.560660 0.556221 0.524338 0.413921 -0.316956 -0.316955 -0.339133 -0.339137 -0.229920 -0.292323 -0.303507 -0.303511 -0.091483 -0.236994 -0.087759 -0.183899 -0.108699 -0.095388 0.279787 0.290970 0.287482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C 0.047966 0.047969 0.047190 0.047188 0.040904 -0.000525 -0.008623 0.057363 0.027542 0.008037 0.017274 0.560660 0.556221 0.524338 0.413921 -0.316956 -0.316955 -0.339133 -0.339137 -0.229920 -0.292323 -0.303507 -0.023725 -0.091483 0.053975 -0.087759 0.103583 -0.108699 -0.095388 0.00000 2.46006669e-01 3.62498108e-01 8.42722769e-05 4.59118828e+02 -1.73346528e+01 2.68471799e+02 -8.59893853e-03 1.26401743e-02 2.11538094e+02 -0.0026 -0.0020 -0.0008 2.8174 3.6043 5.5890 11.5730 16.0513 21.3463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5712 16.0504 21.3183 24.3946 38.1932 45.6275 66.5259 69.5739 72.4088 81.9733 88.7741 99.9848 108.0477 141.7007 156.6679 157.4477 180.2386 184.8510 200.1414 202.7669 206.3299 209.5616 216.7985 223.4869 229.9293 276.7832 280.1247 306.5587 312.6058 315.1156 328.9018 335.1545 351.3902 356.7937 363.3950 373.6196 426.3773 444.9287 459.3201 486.2437 524.5315 525.4658 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