Gaussian 09 GINC-KIMIK2109 CBGUSER 000158816 EM64L-G09RevD.01 1-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 317.93919999999986 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/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/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29079.inp" -scrdir="/scratch/" chk=000158816.chk nprocshared=8 mem=21GB #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 000158816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 17 15 16 17 18 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 21 18 22 16 18 1.7291 1.7291 1.729 1.7291 1.3719 1.3719 1.3719 1.3718 1.3942 1.3944 1.3944 1.394 1.3944 1.3945 1.3952 1.0876 1.3952 1.0875 1.3952 1.0875 1.3952 1.0875 1.396 1.3961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 8 6 6 7 5 5 10 6 6 9 7 7 15 8 8 16 9 9 17 10 10 18 1 1 11 2 2 12 3 3 13 4 4 14 5 6 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 9 10 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 16 16 12 15 15 13 18 18 14 17 17 115.7187 115.7165 122.1377 117.6673 120.1949 122.1377 117.6673 120.1949 122.1394 117.656 120.2046 122.1498 117.6523 120.1979 119.671 119.6207 120.7083 119.671 119.6259 120.7031 119.6654 119.621 120.7136 119.6639 119.6277 120.7084 117.7485 122.1174 120.1341 117.744 122.122 120.1341 117.7348 122.1311 120.1341 117.7485 122.1174 120.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 11 11 3 3 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 17 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 8 11 10 13 7 12 9 14 6 12 6 12 15 19 15 19 16 20 16 20 6 14 6 14 17 21 17 21 18 22 18 22 1 16 1 16 2 15 2 15 3 18 3 18 4 17 4 17 2 12 2 12 4 14 4 14 -0.0002 -179.9954 -0.0095 179.9909 -0.0095 179.9909 -0.0002 -179.9907 0.0101 -179.9903 -179.9949 0.0047 179.9905 0.0 -0.0047 -179.9952 179.9996 0.0043 0.0 -179.9954 0.0101 -179.9996 -179.9903 0.0 179.9949 -0.0018 -0.0047 179.9986 179.9955 -0.0166 0.0048 179.9927 -179.9996 0.0 -0.0092 179.9904 -179.9982 -0.0048 -0.0029 179.9906 179.9982 0.0047 -0.0051 -179.9986 179.9955 -0.0048 0.0077 -179.9925 -0.0025 -179.9956 179.9979 0.0048 0.0066 -179.9932 179.9998 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 8778 NPrTT= 43164 LenC2= 7036 LenP2D= 22482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02144 0.02145 0.02145 0.02146 0.02147 0.02148 0.02148 0.02149 0.02153 0.02153 0.02157 0.02158 0.02158 0.02158 0.02159 0.02159 0.16000 0.16000 0.16000 0.16011 0.19862 0.23103 0.23757 0.23979 0.23999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25076 0.28711 0.32601 0.32603 0.32609 0.35100 0.35108 0.35109 0.35275 0.39260 0.42397 0.42420 0.42451 0.45104 0.46114 0.46377 0.46495 0.46499 0.46517 0.46824 0.47404 0.49290 0.49615 0.50617 0.52247 RFO step: Lambda=-7.78468344D-05 EMin= 2.06375778D-02 1 2 3 0.00135428 0.00000444 0.00000000 0.00000171 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.40595 3.40594 3.40593 3.40596 2.67480 2.67483 2.67482 2.67479 2.68333 2.64675 2.64674 2.68331 2.64676 2.64676 2.66854 2.06620 2.66855 2.06621 2.66853 2.06620 2.66852 2.06620 2.67292 2.67294 2.02179 2.02180 2.13070 2.05464 2.09785 2.13069 2.05464 2.09786 2.13069 2.05463 2.09786 2.13070 2.05464 2.09784 2.08998 2.08429 2.10892 2.08998 2.08430 2.10891 2.08997 2.08428 2.10893 2.08998 2.08428 2.10893 2.06866 2.11917 2.09536 2.06866 2.11917 2.09535 2.06868 2.11917 2.09534 2.06866 2.11915 2.09537 0.00006 -3.14153 -0.00010 3.14153 -0.00010 3.14153 0.00007 -3.14154 0.00003 3.14159 -3.14156 0.00000 -3.14158 0.00001 0.00001 -3.14159 3.14154 -0.00003 -0.00002 -3.14159 0.00003 -3.14155 3.14159 0.00002 3.14157 -0.00003 0.00001 3.14159 3.14159 0.00000 -0.00002 3.14157 3.14158 -0.00001 -0.00001 3.14159 3.14158 0.00002 -0.00003 3.14159 3.14159 -0.00003 0.00000 3.14157 -3.14159 0.00000 0.00000 3.14159 0.00003 3.14159 -3.14157 0.00000 0.00000 3.14159 -3.14157 0.00002 0.00111 0.00111 0.00111 0.00111 0.00139 0.00138 0.00139 0.00139 -0.00206 0.00051 0.00051 -0.00206 0.00050 0.00051 -0.00065 -0.00049 -0.00066 -0.00050 -0.00065 -0.00050 -0.00065 -0.00049 -0.00222 -0.00222 -0.00072 -0.00073 0.00036 -0.00042 0.00006 0.00036 -0.00042 0.00006 0.00036 -0.00042 0.00006 0.00036 -0.00042 0.00006 -0.00040 0.00022 0.00018 -0.00040 0.00022 0.00018 -0.00040 0.00022 0.00018 -0.00040 0.00022 0.00018 -0.00043 0.00009 0.00034 -0.00043 0.00009 0.00034 -0.00044 0.00009 0.00035 -0.00043 0.00009 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00601 0.00601 0.00601 0.00601 0.00278 0.00278 0.00278 0.00279 0.00116 -0.00107 -0.00107 0.00118 -0.00107 -0.00108 -0.00055 0.00044 -0.00055 0.00044 -0.00055 0.00044 -0.00055 0.00044 -0.00060 -0.00060 -0.00293 -0.00293 0.00147 -0.00221 0.00074 0.00147 -0.00221 0.00074 0.00147 -0.00220 0.00073 0.00146 -0.00220 0.00074 -0.00174 0.00109 0.00065 -0.00174 0.00109 0.00065 -0.00174 0.00109 0.00064 -0.00173 0.00109 0.00065 -0.00037 -0.00063 0.00100 -0.00036 -0.00063 0.00100 -0.00037 -0.00064 0.00100 -0.00037 -0.00062 0.00100 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00095 0.00095 0.00096 0.00094 0.00199 0.00197 0.00198 0.00199 -0.00542 0.00233 0.00233 -0.00541 0.00232 0.00233 -0.00088 -0.00185 -0.00089 -0.00186 -0.00087 -0.00187 -0.00087 -0.00186 -0.00482 -0.00483 -0.00087 -0.00088 0.00044 -0.00046 0.00003 0.00044 -0.00047 0.00003 0.00044 -0.00046 0.00002 0.00044 -0.00047 0.00003 -0.00062 0.00026 0.00036 -0.00062 0.00026 0.00037 -0.00062 0.00026 0.00036 -0.00062 0.00027 0.00036 -0.00146 0.00087 0.00060 -0.00146 0.00087 0.00060 -0.00147 0.00087 0.00060 -0.00146 0.00087 0.00059 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00696 0.00696 0.00697 0.00695 0.00477 0.00475 0.00476 0.00478 -0.00426 0.00126 0.00126 -0.00424 0.00124 0.00125 -0.00143 -0.00141 -0.00144 -0.00142 -0.00142 -0.00142 -0.00141 -0.00142 -0.00543 -0.00544 -0.00380 -0.00381 0.00190 -0.00267 0.00077 0.00191 -0.00267 0.00076 0.00190 -0.00266 0.00076 0.00190 -0.00267 0.00077 -0.00236 0.00135 0.00101 -0.00236 0.00134 0.00102 -0.00236 0.00136 0.00100 -0.00236 0.00135 0.00101 -0.00183 0.00024 0.00160 -0.00183 0.00023 0.00160 -0.00184 0.00023 0.00161 -0.00184 0.00025 0.00159 0.00000 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 3.41291 3.41290 3.41290 3.41291 2.67957 2.67958 2.67958 2.67957 2.67908 2.64800 2.64800 2.67908 2.64800 2.64801 2.66711 2.06478 2.66711 2.06478 2.66711 2.06478 2.66710 2.06478 2.66749 2.66750 2.01799 2.01799 2.13260 2.05197 2.09861 2.13260 2.05197 2.09862 2.13260 2.05197 2.09862 2.13260 2.05198 2.09861 2.08762 2.08564 2.10993 2.08761 2.08564 2.10993 2.08762 2.08564 2.10993 2.08762 2.08564 2.10993 2.06683 2.11940 2.09696 2.06683 2.11940 2.09695 2.06684 2.11940 2.09695 2.06683 2.11940 2.09696 0.00007 -3.14153 -0.00006 3.14154 -0.00006 3.14153 0.00006 -3.14154 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14158 3.14158 0.00000 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002222 0.000576 0.004727 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.510157e-05 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 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 17 15 16 17 18 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 21 18 22 16 18 1.8024 1.8023 1.8023 1.8024 1.4154 1.4155 1.4155 1.4154 1.42 1.4006 1.4006 1.4199 1.4006 1.4006 1.4121 1.0934 1.4121 1.0934 1.4121 1.0934 1.4121 1.0934 1.4144 1.4145 -DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = -0.0021|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0021|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0022|-DE/DX = -0.0022 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 7 8 5 5 8 6 6 7 5 5 10 6 6 9 7 7 15 8 8 16 9 9 17 10 10 18 1 1 11 2 2 12 3 3 13 4 4 14 5 6 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 9 10 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 16 16 12 15 15 13 18 18 14 17 17 115.84 115.8406 122.0801 117.7222 120.1977 122.0793 117.7224 120.1982 122.0797 117.7215 120.1988 122.0802 117.7224 120.1973 119.747 119.4211 120.8319 119.7469 119.4216 120.8315 119.7467 119.4205 120.8328 119.7469 119.4206 120.8325 118.5255 121.4193 120.0552 118.5255 121.4196 120.0549 118.5264 121.4194 120.0543 118.5257 121.4183 120.056 -DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003 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 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 11 11 3 3 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 8 11 10 13 7 12 9 14 6 12 6 12 15 19 15 19 16 20 16 20 6 14 6 14 17 21 17 21 18 22 18 22 1 16 1 16 2 15 2 15 3 18 3 18 4 17 4 17 2 12 2 12 4 14 4 0.0037 -179.9964 -0.0055 179.9962 -0.0058 179.9962 0.004 -179.997 0.002 180.0 -179.9979 0.0001 -179.9992 0.0005 0.0007 180.0003 179.9971 -0.0018 -0.001 180.0002 0.0017 -179.9973 180.0 0.001 179.9987 -0.0017 0.0004 179.9999 -180.0002 -0.0001 -0.0012 -180.0011 179.9992 -0.0006 -0.0004 -180.0003 -180.0006 0.001 -0.0018 -180.0002 -180.0002 -0.0015 0.0002 -180.0011 -179.9998 0.0001 0.0 179.9999 0.0016 -180.0001 -179.9985 -0.0002 -0.0001 -180.0 180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.93919999999986 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/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/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234700 0.000000 10.075500 10.582009 0.000000 10.582298 10.075700 3.235000 0.000000 5.041597 5.886272 5.041108 5.886186 0.000000 5.886306 5.041500 5.886033 5.041401 2.853800 0.000000 3.984027 4.514625 6.267169 6.617455 1.371917 2.420934 0.000000 4.514659 3.983953 6.617244 6.267436 2.420934 1.371917 1.394200 0.000000 6.267535 6.617420 3.983730 4.514573 1.371885 2.420799 2.323300 2.709472 0.000000 6.617385 6.267352 4.514504 3.984073 2.420751 1.371800 2.709386 2.323200 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97458 1.00961 1.09217 0.91855 1.78877 1.79733 1.80244 0.22784 0.22726 0.22748 0.75248 0.86055 0.91815 0.63362 0.80335 0.95609 0.74382 1.22403 0.97458 1.00961 1.09217 0.91854 1.78877 1.79733 1.80244 0.22784 0.22726 0.22748 0.75251 0.86053 0.91815 0.63364 0.80330 0.95609 0.74382 1.22403 0.97458 1.00961 1.09217 0.91854 1.78878 1.79732 1.80244 0.22784 0.22726 0.22748 0.75259 0.86048 0.91816 0.63370 0.80320 0.95607 0.74382 1.22403 0.97458 1.00961 1.09217 0.91855 1.78877 1.79733 1.80244 0.22784 0.22726 0.22748 0.75248 0.86055 0.91816 0.63363 0.80335 0.95609 1.13219 0.85942 0.94181 0.89415 0.98464 1.19236 1.30841 0.11787 0.35115 0.45417 1.13219 0.85942 0.94181 0.89413 0.98466 1.19237 1.30840 0.11784 0.35110 0.45415 1.17425 0.81398 0.77195 0.23205 0.83755 0.89909 0.87282 -0.08992 0.02520 0.20950 1.17425 0.81398 0.77195 0.23206 0.83755 0.89909 0.87283 -0.08995 0.02520 0.20950 1.17425 0.81398 0.77197 0.23185 0.83757 0.89915 0.87288 -0.08997 0.02516 0.20947 1.17425 0.81398 0.77196 0.23195 0.83756 0.89917 0.87286 -0.08989 0.02525 0.20948 1.17427 0.81404 0.74596 0.55690 0.89707 0.95749 0.80275 -0.01080 0.18815 0.21992 1.17427 0.81404 0.74597 0.55684 0.89708 0.95753 0.80275 -0.01083 0.18820 0.21992 1.17427 0.81404 0.74597 0.55686 0.89709 0.95752 0.80275 -0.01091 0.18820 0.21991 1.17427 0.81404 0.74597 0.55688 0.89705 0.95751 0.80273 -0.01080 0.18819 0.21993 1.17430 0.81395 0.74183 0.63750 0.84872 0.90178 0.86408 0.00322 -0.10837 0.24546 1.17430 0.81395 0.74183 0.63745 0.84874 0.90179 0.86409 0.00326 -0.10840 0.24546 1.17430 0.81395 0.74184 0.63746 0.84875 0.90177 0.86408 0.00328 -0.10834 0.24547 1.17430 0.81395 0.74183 0.63750 0.84872 0.90175 0.86407 0.00319 -0.10828 0.24547 0.50828 0.20087 0.50832 0.20078 0.50832 0.20076 0.50832 0.20077 0.0003 -0.0001 -0.0002 0.0004 -147.4026 -123.1135 -130.9421 -0.0011 -0.0002 0.0009 -13.5832 10.7059 2.8773 -0.0011 -0.0002 0.0009 0.0033 0.0000 -0.0169 -0.0012 0.0013 -0.0094 -0.0013 0.0001 -0.0057 -0.0019 -10863.5779 -1421.3236 -138.1183 -0.0058 -0.0130 0.0101 0.0086 -0.0029 0.0032 -1932.7442 -1783.4172 -283.9142 0.0088 -0.0014 0.0043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.93919999999986 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/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/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293574 0.000000 10.340382 10.852237 0.000000 10.852236 10.340380 3.293549 0.000000 5.173497 6.032716 5.173507 6.032717 0.000000 6.032721 5.173504 6.032711 5.173498 2.923445 0.000000 4.079879 4.617591 6.438034 6.791536 1.415444 2.480859 0.000000 4.617588 4.079874 6.791543 6.438037 2.480861 1.415451 1.419960 0.000000 6.438039 6.791539 4.079877 4.617577 1.415459 2.480847 2.398645 2.787431 0.000000 6.791535 6.438027 4.617593 4.079882 2.480860 1.415437 2.787426 2.398641 1.419949 0.000000 2.770100 4.121982 7.583600 8.174851 2.410309 3.752309 1.400599 2.445124 3.677288 4.187999 0.000000 4.121985 2.770100 8.174853 7.583598 3.752309 2.410315 2.445127 1.400595 4.188001 3.677276 2.828931 0.000000 7.583602 8.174859 2.770097 4.121974 2.410320 3.752311 3.677287 4.188013 1.400607 2.445135 4.819702 5.588595 0.000000 8.174857 7.583601 4.121974 2.770098 3.752314 2.410311 4.188005 3.677289 2.445115 1.400605 5.588591 4.819700 2.828932 0.000000 1.802351 2.811948 8.852304 9.111631 3.709646 4.230433 2.432791 2.815477 4.831436 5.034992 1.412131 2.448569 6.083216 6.403660 0.000000 2.811948 1.802347 9.111636 8.852306 4.230433 3.709655 2.815484 2.432790 5.035000 4.831430 2.448570 1.412134 6.403666 6.083217 1.414448 0.000000 8.852304 9.111637 1.802339 2.811947 3.709652 4.230435 4.831434 5.035006 2.432790 2.815493 6.083212 6.403663 1.412125 2.448577 7.264223 7.400654 0.000000 9.111621 8.852291 2.811946 1.802356 4.230425 3.709633 5.034985 4.831424 2.815460 2.432784 6.403646 6.083199 2.448561 1.412118 7.400634 7.264212 1.414458 0.000000 2.905648 4.996168 7.614052 8.630906 2.613483 4.636037 2.159092 3.432706 4.018875 4.824215 1.093384 3.922242 4.927688 6.202466 2.184552 3.444769 6.290328 6.830977 0.000000 4.996171 2.905644 8.630917 7.614058 4.636046 2.613499 3.432716 2.159098 4.824224 4.018870 3.922247 1.093389 6.202479 4.927696 3.444771 2.184555 6.831004 6.290326 5.015502 0.000000 7.614032 8.630900 2.905673 4.996174 2.613477 4.636031 4.018855 4.824215 2.159097 3.432711 4.927670 6.202457 1.093389 3.922248 6.290316 6.830980 2.184560 3.444775 4.790033 6.935403 0.000000 8.630911 7.614046 4.996165 2.905657 4.636042 2.613484 4.824220 4.018870 3.432698 2.159096 6.202464 4.927682 3.922248 1.093388 6.830988 6.290331 3.444783 2.184551 6.935401 4.790054 5.015507 0.000000 0.8187371 0.1065495 0.0942800 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= 196 196 196 197 197 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 8778 NPrTT= 43164 LenC2= 6964 LenP2D= 22186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 192 194 196 196 196 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2448.98348252925 -2449.04214118836 -0.058658659112 -2449.18286382823 -0.140722639862 -2449.19588732490 -0.013023496678 -2449.19840413888 -0.002516813981 -2449.19867827322 -0.000274134337 -2449.19876684181 -0.000088568589 -2449.19876838013 -0.000001538320 -2449.19908807845 -0.000319698317 -2449.19908860636 -0.000000527913 -2449.19908835595 0.000000250410 -2449.19908869245 -0.000000336500 -2449.19908871016 -0.000000017705 -2449.19908871168 -0.000000001519 -2449.19908871169 -0.000000000015 -2449.19908871169 -0.000000000002 -2449.19908871 16 2.442669460901e+03 -9.118820239062e+03 2.563857778488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 2818572288 MDV= 2522905210 LenX= 2522905210 LenY= 2522856369 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11059673e-04 -2.39190073e-05 -8.26701199e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.033067855 0.018273397 0.000001199 0.033087186 -0.018276857 0.000006109 -0.033130648 0.018276358 0.000003589 -0.033072841 -0.018265573 0.000000423 0.000053699 0.030824845 -0.000005014 0.000095792 -0.030830195 -0.000007327 0.023384877 0.004482139 0.000002111 0.023403523 -0.004488338 0.000003117 -0.023358028 0.004612889 0.000003506 -0.023536596 -0.004669779 0.000011749 -0.006681826 0.003485075 0.000008024 -0.006681781 -0.003413202 -0.000003798 0.006639560 0.003381817 -0.000008242 0.006692447 -0.003338351 -0.000016586 -0.016094800 -0.004899074 -0.000000048 -0.016115604 0.004904293 -0.000010699 0.016149800 -0.004951916 0.000006461 0.016100375 0.004962510 -0.000001112 -0.000794611 0.003288950 -0.000004148 -0.000804755 -0.003358322 0.000003764 0.000791335 0.003353746 0.000000543 0.000805040 -0.003354412 0.000006379 0.033130648 0.013085472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2449.21733078730 -2449.21774744776 -0.000416660464 -2449.21770576868 0.000041679081 -2449.21788296233 -0.000177193650 -2449.21788403081 -0.000001068482 -2449.21817971096 -0.000295680146 -2449.21817967622 0.000000034735 -2449.21817972534 -0.000000049115 -2449.21818031870 -0.000000593363 -2449.21818037044 -0.000000051736 -2449.21818037048 -0.000000000045 -2449.21818037054 -0.000000000063 -2449.21818037055 -0.000000000010 -2449.21818037 13 2.441308201917e+03 -9.044512699648e+03 2.527548926664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 2818572288 MDV= 2522905210 LenX= 2522905210 LenY= 2522856369 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.31409 -0.12219 -0.98178 -1.17131 -1.31089 0.16278 -1.20599 1.13955 0.07328 -1.69583 -0.88791 0.66171 0.27912 -0.14067 -0.75547 -2.16707 2.23823 -2.26809 -2.14452 -0.18211 0.31896 -0.03281 0.02793 -0.00001 0.00000 0.00000 0.00000 0.03362 -0.02308 -0.04422 -0.09084 0.06854 -0.06639 -0.19503 0.14429 -0.11256 0.07484 -0.08906 0.02947 0.01063 -0.02836 -0.13280 0.14087 -0.05613 -0.02022 0.00510 0.02478 0.07622 -0.11428 -0.03576 -0.02784 -0.04109 -0.03090 -0.02202 0.01331 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97487 1.00983 1.09425 0.92153 1.78742 1.79728 1.80259 0.22830 0.22752 0.22766 0.73064 0.85659 0.91779 0.65145 0.82679 0.96710 0.74384 1.22400 0.97487 1.00983 1.09425 0.92153 1.78742 1.79728 1.80259 0.22830 0.22752 0.22766 0.73064 0.85658 0.91779 0.65145 0.82678 0.96710 0.74384 1.22400 0.97487 1.00983 1.09425 0.92153 1.78742 1.79728 1.80259 0.22830 0.22752 0.22766 0.73064 0.85659 0.91779 0.65144 0.82678 0.96710 0.74384 1.22400 0.97487 1.00983 1.09425 0.92153 1.78742 1.79728 1.80259 0.22830 0.22752 0.22766 0.73063 0.85659 0.91779 0.65144 0.82679 0.96711 1.13231 0.85933 0.94663 0.91537 0.96111 1.16788 1.30824 0.15333 0.35857 0.46527 1.13231 0.85933 0.94663 0.91536 0.96111 1.16789 1.30824 0.15333 0.35858 0.46527 1.17434 0.81401 0.77005 0.27656 0.82070 0.88361 0.86339 -0.08093 -0.00171 0.21402 1.17434 0.81401 0.77004 0.27656 0.82069 0.88361 0.86339 -0.08094 -0.00171 0.21402 1.17434 0.81401 0.77004 0.27657 0.82069 0.88361 0.86339 -0.08093 -0.00171 0.21403 1.17434 0.81401 0.77005 0.27655 0.82070 0.88361 0.86339 -0.08093 -0.00171 0.21402 1.17430 0.81407 0.74683 0.56468 0.88763 0.95686 0.79863 -0.00486 0.18277 0.22333 1.17430 0.81407 0.74683 0.56469 0.88763 0.95686 0.79863 -0.00485 0.18276 0.22333 1.17430 0.81407 0.74683 0.56469 0.88763 0.95686 0.79862 -0.00485 0.18276 0.22333 1.17430 0.81407 0.74683 0.56468 0.88763 0.95686 0.79863 -0.00486 0.18276 0.22333 1.17442 0.81399 0.73907 0.67375 0.82107 0.88236 0.85211 0.00423 -0.11905 0.24661 1.17442 0.81399 0.73907 0.67376 0.82107 0.88236 0.85211 0.00423 -0.11905 0.24661 1.17442 0.81399 0.73907 0.67375 0.82107 0.88236 0.85211 0.00423 -0.11904 0.24661 1.17442 0.81399 0.73907 0.67375 0.82107 0.88236 0.85211 0.00422 -0.11905 0.24661 0.50448 0.20521 0.50448 0.20521 0.50448 0.20521 0.50448 0.20521 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.010555 0.010558 0.010564 0.010551 -0.268058 -0.268053 0.265957 0.265969 0.265952 0.265966 -0.344239 -0.344239 -0.344235 -0.344232 -0.088561 -0.088569 -0.088581 -0.088548 0.290312 0.290311 0.290310 0.290311 0.00000 -2.04202670e-06 7.26924536e-06 1.89235620e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -150.2586 -123.2224 -131.9405 -0.0003 0.0001 0.0001 -15.1181 11.9181 3.2000 -0.0003 0.0001 0.0001 -0.0019 0.0017 -0.0022 -0.0003 0.0020 -0.0018 -0.0005 0.0006 -0.0004 -0.0005 -11463.1670 -1466.1768 -139.8300 0.0097 0.0023 0.0163 -0.0024 0.0001 -0.0035 -2026.5734 -1880.2952 -293.4500 -0.0013 0.0010 0.0061 0 -2449.2181804 6.28E-9 0.001449 -11.2399036,8.8607913,2.3791124,-0.0002462,0.0000864,0.0000518 C01 [X(C12H4Cl4O2)] -0.000002 0.0000073 0.0000019 @ 0.000864579 0.000708761 0.000000186 0.000865595 -0.000709280 -0.000000633 -0.000867244 0.000711124 0.000000208 -0.000863371 -0.000709077 0.000000062 -0.000005644 0.002428676 0.000001122 0.000005561 -0.002434316 0.000001242 0.000650017 -0.003893406 0.000000396 0.000643490 0.003893700 -0.000001821 -0.000646685 -0.003881212 -0.000001262 -0.000654917 0.003890576 -0.000001030 0.001023212 0.001219082 -0.000000305 0.001027556 -0.001222186 -0.000001286 -0.001015727 0.001220518 0.000001495 -0.001014163 -0.001223844 0.000000947 -0.001685255 -0.003039532 -0.000000233 -0.001688921 0.003039128 0.000002302 0.001688334 -0.003047681 -0.000001948 0.001675762 0.003045791 0.000000469 0.000028466 -0.000491490 -0.000000173 0.000027751 0.000494911 0.000000125 -0.000029245 -0.000494737 -0.000000092 -0.000029151 0.000494493 0.000000229 317.93919999999986 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/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/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000158816 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.93919999999986 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/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/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29606.inp" -scrdir="/scratch/" chk=000158816-Freq.chk nprocshared=8 mem=21GB #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 000158816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.003893 0.001449 0.005480 0.001840 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.806774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.4374007802 220 496 220 80 80 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 22 22 22 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 0 317.93919999999986 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/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/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293575 0.000000 10.340382 10.852237 0.000000 10.852236 10.340380 3.293549 0.000000 5.173497 6.032716 5.173506 6.032717 0.000000 6.032721 5.173504 6.032710 5.173498 2.923445 0.000000 4.079879 4.617591 6.438034 6.791536 1.415444 2.480858 0.000000 4.617588 4.079873 6.791543 6.438037 2.480862 1.415452 1.419959 0.000000 6.438039 6.791539 4.079877 4.617576 1.415460 2.480847 2.398645 2.787432 0.000000 6.791536 6.438027 4.617593 4.079882 2.480861 1.415437 2.787425 2.398641 1.419949 0.000000 2.770101 4.121982 7.583600 8.174850 2.410309 3.752309 1.400599 2.445123 3.677288 4.187998 0.000000 4.121985 2.770100 8.174853 7.583598 3.752309 2.410315 2.445127 1.400595 4.188001 3.677276 2.828930 0.000000 7.583602 8.174859 2.770097 4.121973 2.410320 3.752310 3.677287 4.188013 1.400607 2.445135 4.819702 5.588595 0.000000 8.174858 7.583600 4.121974 2.770097 3.752315 2.410311 4.188005 3.677290 2.445115 1.400605 5.588591 4.819700 2.828932 0.000000 1.802351 2.811948 8.852304 9.111630 3.709646 4.230433 2.432792 2.815476 4.831436 5.034992 1.412131 2.448569 6.083216 6.403660 0.000000 2.811949 1.802347 9.111636 8.852306 4.230433 3.709655 2.815484 2.432790 5.035001 4.831430 2.448570 1.412134 6.403666 6.083217 1.414448 0.000000 8.852304 9.111637 1.802339 2.811946 3.709653 4.230435 4.831434 5.035007 2.432790 2.815493 6.083212 6.403664 1.412125 2.448577 7.264223 7.400654 0.000000 9.111621 8.852291 2.811945 1.802356 4.230425 3.709633 5.034984 4.831425 2.815460 2.432785 6.403645 6.083199 2.448561 1.412119 7.400634 7.264212 1.414457 0.000000 2.905649 4.996168 7.614051 8.630906 2.613482 4.636037 2.159092 3.432705 4.018875 4.824216 1.093384 3.922242 4.927688 6.202466 2.184552 3.444769 6.290328 6.830977 0.000000 4.996171 2.905644 8.630917 7.614058 4.636046 2.613499 3.432715 2.159098 4.824224 4.018870 3.922246 1.093388 6.202479 4.927696 3.444771 2.184555 6.831004 6.290327 5.015502 0.000000 7.614032 8.630900 2.905672 4.996174 2.613477 4.636032 4.018855 4.824216 2.159097 3.432712 4.927671 6.202457 1.093389 3.922248 6.290316 6.830981 2.184560 3.444775 4.790033 6.935404 0.000000 8.630912 7.614045 4.996164 2.905657 4.636042 2.613484 4.824219 4.018871 3.432698 2.159096 6.202464 4.927683 3.922247 1.093388 6.830988 6.290331 3.444783 2.184551 6.935401 4.790054 5.015507 0.000000 C12H4Cl4O2 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 0 317.93919999999986 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/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/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8187370 0.1065495 0.0942800 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= 8778 NPrTT= 43164 LenC2= 6964 LenP2D= 22186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 192 194 196 196 196 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2449.02341246832 -2449.06934867705 -0.045936208722 -2449.19947612375 -0.130127446704 -2449.21101365636 -0.011537532611 -2449.21673511725 -0.005721460890 -2449.21784067555 -0.001105558296 -2449.21788348448 -0.000042808931 -2449.21788528458 -0.000001800096 -2449.21817979933 -0.000294514757 -2449.21818036145 -0.000000562120 -2449.21818033590 0.000000025554 -2449.21818037017 -0.000000034272 -2449.21818037326 -0.000000003086 -2449.21818037369 -0.000000000433 -2449.21818037369 0.000000000001 -2449.21818037373 -0.000000000039 -2449.21818037 16 2.441308200909e+03 -9.044512721243e+03 2.527548939180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064251. IVT= 167226 IEndB= 167226 NGot= 2818572288 MDV= 2522904858 LenX= 2522904858 LenY= 2522856017 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= 24310 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904023. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.62D-14 1.45D-09 XBig12= 7.10D+02 1.60D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.62D-14 1.45D-09 XBig12= 1.13D+02 2.77D+00. 66 vectors produced by pass 2 Test12= 1.62D-14 1.45D-09 XBig12= 7.79D-01 1.77D-01. 66 vectors produced by pass 3 Test12= 1.62D-14 1.45D-09 XBig12= 2.90D-03 7.23D-03. 66 vectors produced by pass 4 Test12= 1.62D-14 1.45D-09 XBig12= 7.20D-07 1.08D-04. 24 vectors produced by pass 5 Test12= 1.62D-14 1.45D-09 XBig12= 1.77D-10 1.91D-06. 2 vectors produced by pass 6 Test12= 1.62D-14 1.45D-09 XBig12= 3.25D-14 2.75D-08. 2 vectors produced by pass 7 Test12= 1.62D-14 1.45D-09 XBig12= 1.73D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 358 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.763 0.000 168.560 0.000 0.000 60.812 558.216 0.002 369.025 0.000 -0.001 87.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.400S Fri Sep 1 22:47:20 2017 -100.72719 -100.72719 -100.72719 -100.72719 -18.85177 -18.85177 -10.01374 -10.01373 -10.01347 -10.01345 -10.00014 -10.00014 -9.99985 -9.99985 -9.95348 -9.95348 -9.95347 -9.95345 -9.20615 -9.20615 -9.20612 -9.20610 -7.03238 -7.03238 -7.03238 -7.03238 -7.01800 -7.01800 -7.01799 -7.01799 -7.01740 -7.01740 -7.01739 -7.01739 -1.05259 -1.02053 -0.86102 -0.85308 -0.80830 -0.80043 -0.79947 -0.78022 -0.73869 -0.70802 -0.70568 -0.67562 -0.62462 -0.61646 -0.59401 -0.56492 -0.53923 -0.50804 -0.47984 -0.46935 -0.46201 -0.45154 -0.44249 -0.43645 -0.43129 -0.39901 -0.39702 -0.39601 -0.38578 -0.38297 -0.38078 -0.37815 -0.37365 -0.32785 -0.32274 -0.31939 -0.31538 -0.30009 -0.29910 -0.28148 -0.28086 -0.27797 -0.26501 -0.24672 -0.24178 -0.20466 -0.08586 -0.07834 -0.07770 -0.06349 -0.05804 -0.04805 -0.00768 -0.00720 0.00219 0.05541 0.07152 0.07820 0.10181 0.11158 0.12429 0.12462 0.13514 0.15907 0.16558 0.17845 0.18793 0.19677 0.22034 0.22487 0.23303 0.24908 0.25284 0.28476 0.29182 0.29291 0.29568 0.30818 0.30855 0.31422 0.31672 0.33057 0.33285 0.33670 0.34360 0.34452 0.35645 0.35760 0.36706 0.37105 0.37937 0.38782 0.38953 0.39946 0.40843 0.41978 0.42599 0.42655 0.46886 0.47441 0.48918 0.49421 0.49586 0.50760 0.54656 0.55852 0.57387 0.57626 0.58248 0.62065 0.62664 0.62888 0.63906 0.64947 0.65280 0.65956 0.66646 0.67932 0.69936 0.70089 0.70178 0.71857 0.72978 0.81900 0.82771 0.84146 0.84416 0.84733 0.84803 0.85404 0.89162 0.91523 0.93715 0.94052 0.95320 0.96565 0.98068 0.98942 1.01869 1.05941 1.10404 1.10678 1.14801 1.16308 1.18849 1.21720 1.26223 1.29219 1.37488 1.43093 1.72609 1.76849 5.83544 5.83544 5.83775 5.83789 5.87182 5.87195 5.87599 5.87662 5.89848 5.90300 5.93801 5.93816 8.70719 8.75701 8.88561 8.89209 22.19491 22.24305 22.45443 22.47020 22.51632 22.55106 22.58882 22.62162 22.63717 22.64539 22.74090 22.74299 41.51508 41.51705 217.60032 217.65773 217.79876 217.80772 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.010555 0.010558 0.010564 0.010551 -0.268058 -0.268054 0.265956 0.265970 0.265952 0.265966 -0.344239 -0.344239 -0.344235 -0.344233 -0.088561 -0.088569 -0.088581 -0.088548 0.290312 0.290311 0.290310 0.290311 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 Cl Cl Cl Cl O O C C C C C C C C C C C C 0.010555 0.010558 0.010564 0.010551 -0.268058 -0.268054 0.265956 0.265970 0.265952 0.265966 -0.053927 -0.053928 -0.053925 -0.053922 -0.088561 -0.088569 -0.088581 -0.088548 0.00000 1.58226746e-06 6.85090899e-06 -1.56698589e-06 3.34763470e+02 4.23722763e-04 1.68560207e+02 -2.19834427e-05 -4.73211695e-04 6.08124092e+01 -4.4950 -1.9381 -0.0030 -0.0017 0.0020 11.8759 23.2554 46.7544 106.0950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2554 46.7544 106.0950 107.3831 129.4176 161.6440 170.6082 183.5791 207.7028 214.1748 242.6523 272.4738 309.7600 363.6670 369.5102 372.2538 420.4445 442.4639 445.4731 467.0266 505.7293 528.5486 579.2839 597.6209 615.8939 624.7053 654.5427 661.4774 668.0102 718.0070 750.7475 843.5930 845.7077 847.2467 869.5085 873.4000 873.4892 937.5108 1097.7464 1101.1738 1109.5851 1113.4680 1218.8896 1219.2168 1226.5201 1283.6780 1343.6003 1353.9734 1371.8673 1375.5493 1461.3173 1474.1465 1560.7255 1583.5791 1588.4735 1635.6896 3174.3021 3174.5693 3176.2901 3176.6539 17.6805 21.1663 16.5768 11.6236 10.4898 12.0632 33.2736 30.8676 5.5086 15.5163 20.7689 7.9275 13.7113 11.9835 12.2519 15.6157 16.6219 3.1056 3.1269 8.5666 5.1730 12.6542 11.3831 12.1350 12.4193 7.7610 4.1351 7.6401 3.9049 7.1706 7.6462 1.4038 5.3861 1.4327 1.3785 1.3818 9.9888 11.4041 1.7933 1.6241 7.5668 10.5785 1.2185 6.0254 1.3113 5.3712 9.1449 9.1428 6.6178 7.8446 3.7714 4.2120 10.7290 8.0116 10.6543 8.5554 1.0923 1.0924 1.0932 1.0934 0.0056 0.0273 0.1099 0.0790 0.1035 0.1857 0.5706 0.6129 0.1400 0.4193 0.7205 0.3468 0.7751 0.9338 0.9856 1.2749 1.7312 0.3582 0.3656 1.1009 0.7795 2.0828 2.2506 2.5535 2.7756 1.7845 1.0438 1.9696 1.0267 2.1780 2.5391 0.5886 2.2697 0.6060 0.6140 0.6210 4.4904 5.9056 1.2732 1.1603 5.4889 7.7273 1.0666 5.2771 1.1622 5.2147 9.7267 9.8752 7.3382 8.7453 4.7450 5.3929 15.3980 11.8372 15.8393 13.4862 6.4845 6.4865 6.4980 6.5007 0.0157 0.0000 0.0717 0.0000 0.0000 1.1363 0.0000 0.1194 0.0000 0.0000 0.0000 0.0000 0.0718 0.0000 6.2127 0.0000 20.9973 0.0000 17.9045 11.5359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24.3136 0.0000 0.0000 20.6450 0.0000 203.0554 0.0000 0.0001 110.8184 37.0184 0.0000 215.4393 0.0000 70.9661 0.0000 0.0000 0.0000 1.6884 298.7504 0.0000 127.2982 0.0000 33.3125 1118.4550 0.0000 22.8177 0.0000 0.0000 4.5016 0.0055 6.4228 2.8599 0.0014 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.43 0.00 0.00 -0.43 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 -0.37 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.27 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 0.27 0.19 0.19 0.00 -0.19 0.19 0.00 -0.19 0.19 0.00 0.19 0.19 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.02 -0.23 0.00 -0.02 -0.23 0.00 -0.02 -0.23 0.00 0.02 -0.23 0.00 0.09 -0.13 0.00 -0.09 -0.13 0.00 -0.09 -0.13 0.00 0.09 -0.13 0.00 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