Gaussian 09 GINC-KIMIK2069 CBGUSER 000234811 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 227.06999999999988 0 1 AuxInfo=1/0/N:9,11,10,7,6,12,8,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:21ClClSNN2C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s1s6;s6;s8;s9;s2s10s11;s3s4s5;s7;s7;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32725.inp" -scrdir="/scratch/" chk=000234811.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 8 12 7 13 13 19 20 13 21 7 8 9 14 15 10 11 16 12 17 12 18 1.7226 1.7226 1.8254 1.7904 1.4091 1.0106 1.0114 1.2853 1.0146 1.487 1.4048 1.4092 1.1089 1.1148 1.3988 1.3945 1.0931 1.3945 1.0918 1.3986 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 19 13 7 7 8 3 3 3 6 6 14 1 1 6 6 6 11 8 8 12 9 9 12 2 2 10 3 3 4 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 19 20 20 21 8 9 9 6 14 15 14 15 15 6 10 10 11 16 16 12 17 17 12 18 18 10 11 11 4 5 5 103.6154 117.6695 119.028 112.6893 121.3899 122.6345 119.378 117.9875 104.7068 109.9587 110.1514 114.8057 112.4849 104.7944 120.5675 117.3713 122.0605 121.1635 119.3387 119.497 118.0123 120.9037 121.084 118.8973 120.6119 120.4907 118.9897 119.1315 121.8788 111.1426 118.5161 130.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 19 19 20 20 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 16 16 8 8 17 17 9 9 18 18 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 14 15 4 5 3 5 3 5 3 4 3 14 15 3 14 15 1 10 1 10 11 16 11 16 12 17 12 17 12 18 12 18 2 11 2 11 2 10 2 10 -162.4129 73.7532 -41.2486 179.0527 2.8979 158.837 -25.5878 16.7364 -167.6884 179.1777 3.8751 -103.6251 17.0445 136.7637 76.4308 -162.8997 -43.1804 -0.2487 -179.9301 179.6962 0.0148 -179.9889 -0.299 0.0644 179.7543 -179.787 0.2715 -0.0959 179.9626 -0.0589 179.869 -179.7483 0.1797 -179.9478 0.1021 -0.0065 -179.9566 -179.9767 -0.0267 0.0952 -179.9547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 5671 NPrTT= 27322 LenC2= 4897 LenP2D= 15606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.04D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00377 0.00801 0.01390 0.01568 0.01867 0.02022 0.02080 0.02102 0.02122 0.02133 0.02140 0.02146 0.02222 0.02950 0.04103 0.06606 0.07644 0.12014 0.13045 0.15373 0.15746 0.15984 0.15999 0.16016 0.16161 0.17750 0.20002 0.22361 0.24182 0.24648 0.24894 0.25017 0.25061 0.25575 0.26440 0.27938 0.30232 0.31948 0.32752 0.33262 0.34440 0.34614 0.34742 0.35810 0.41378 0.42040 0.43542 0.44705 0.44989 0.45750 0.45888 0.46124 0.46266 0.49641 0.51148 0.71896 RFO step: Lambda=-6.80433852D-08. 1 2 3 0.00188828 0.00000415 0.00000000 0.00000379 0.00000257 0.00000257 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.45566 3.44441 3.60604 3.50954 2.62652 1.92388 1.92537 2.46693 1.95862 2.84477 2.67681 2.68756 2.07811 2.08321 2.66187 2.66512 2.07018 2.65983 2.06404 2.66158 2.06620 1.73186 2.09993 2.11734 2.06570 2.01765 2.15446 2.08924 2.03945 1.97305 1.81691 1.80748 1.97216 1.93992 1.94456 2.09166 2.04395 2.14756 2.12781 2.04932 2.10584 2.05340 2.11306 2.11672 2.06861 2.11039 2.10417 2.06909 2.08456 2.12953 1.93030 2.10009 2.25277 -1.65648 2.47996 0.44480 3.13759 -0.01023 -3.12298 0.02554 -0.00429 -3.13895 -3.11056 0.02351 -1.55459 0.50344 2.70464 1.59582 -2.62933 -0.42814 0.01744 -3.13012 -3.13274 0.00289 3.13234 -0.03119 -0.00101 3.11865 3.13407 -0.00865 -0.00171 3.13876 -0.00193 -3.14127 -3.12089 0.02295 3.14034 -0.00146 -0.00013 3.14126 -3.13857 0.00322 0.00077 -3.14062 -0.00001 -0.00002 -0.00007 -0.00005 -0.00003 -0.00002 -0.00002 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 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 -0.00023 -0.00022 -0.00030 -0.00009 -0.00002 -0.00005 -0.00006 0.00004 0.00005 0.00012 0.00004 0.00001 0.00008 0.00009 0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00005 0.00001 -0.00001 -0.00014 -0.00010 0.00021 0.00003 -0.00009 0.00002 0.00006 0.00057 -0.00004 -0.00021 -0.00038 0.00036 -0.00030 0.00020 0.00001 -0.00021 0.00003 -0.00007 0.00004 0.00023 -0.00012 -0.00012 0.00004 0.00000 -0.00003 0.00008 0.00007 -0.00016 -0.00008 0.00009 -0.00001 0.00123 0.00139 0.00182 -0.00252 -0.00291 -0.00394 -0.00351 -0.00328 -0.00284 -0.00115 -0.00162 0.00003 0.00012 -0.00030 0.00028 0.00037 -0.00005 0.00031 0.00028 0.00007 0.00004 -0.00027 -0.00012 -0.00004 0.00011 -0.00003 -0.00013 0.00000 -0.00010 0.00000 0.00013 -0.00015 -0.00002 -0.00011 -0.00004 -0.00001 0.00006 0.00011 0.00005 -0.00002 -0.00008 0.00005 0.00004 -0.00010 -0.00006 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00011 -0.00002 0.00001 -0.00004 -0.00004 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00006 0.00001 -0.00006 -0.00006 0.00004 0.00000 -0.00005 0.00002 -0.00010 0.00013 0.00015 -0.00013 -0.00007 0.00000 -0.00009 0.00009 0.00001 -0.00001 0.00000 -0.00010 0.00004 0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00007 -0.00014 0.00007 0.00013 0.00001 0.00007 -0.00054 -0.00061 -0.00130 -0.00122 -0.00039 -0.00031 -0.00002 -0.00011 -0.00095 -0.00096 -0.00104 -0.00107 -0.00108 -0.00116 -0.00004 -0.00016 0.00008 -0.00004 0.00018 0.00013 0.00006 0.00002 -0.00017 0.00003 -0.00004 0.00016 0.00000 -0.00020 0.00005 -0.00015 0.00020 0.00012 0.00000 -0.00008 -0.00018 -0.00010 0.00002 0.00011 -0.00019 -0.00018 -0.00039 -0.00015 -0.00003 -0.00004 -0.00004 0.00005 0.00003 0.00000 0.00003 0.00001 0.00004 0.00005 0.00007 -0.00007 0.00000 -0.00004 0.00002 0.00005 0.00000 0.00000 -0.00006 -0.00007 0.00016 -0.00003 -0.00004 0.00002 0.00002 0.00059 -0.00014 -0.00008 -0.00023 0.00023 -0.00037 0.00020 -0.00008 -0.00012 0.00004 -0.00008 0.00004 0.00013 -0.00008 -0.00006 0.00002 0.00001 -0.00003 0.00007 0.00002 -0.00009 -0.00001 -0.00005 0.00006 0.00136 0.00140 0.00189 -0.00306 -0.00352 -0.00524 -0.00472 -0.00367 -0.00316 -0.00117 -0.00173 -0.00091 -0.00084 -0.00134 -0.00079 -0.00071 -0.00121 0.00027 0.00012 0.00015 0.00000 -0.00009 0.00001 0.00002 0.00013 -0.00019 -0.00009 -0.00005 0.00005 0.00000 -0.00007 -0.00010 -0.00018 0.00010 0.00007 0.00000 -0.00003 -0.00007 -0.00005 0.00000 0.00002 3.45548 3.44423 3.60564 3.50939 2.62648 1.92384 1.92533 2.46698 1.95865 2.84477 2.67684 2.68757 2.07815 2.08326 2.66194 2.66505 2.07018 2.65978 2.06406 2.66163 2.06620 1.73186 2.09987 2.11727 2.06586 2.01762 2.15442 2.08927 2.03947 1.97364 1.81677 1.80739 1.97192 1.94014 1.94419 2.09186 2.04387 2.14744 2.12785 2.04924 2.10589 2.05353 2.11299 2.11667 2.06863 2.11041 2.10414 2.06916 2.08458 2.12944 1.93029 2.10004 2.25283 -1.65513 2.48136 0.44669 3.13453 -0.01375 -3.12822 0.02082 -0.00796 3.14108 -3.11174 0.02179 -1.55551 0.50260 2.70330 1.59503 -2.63005 -0.42935 0.01771 -3.13000 -3.13259 0.00289 3.13225 -0.03118 -0.00098 3.11878 3.13388 -0.00874 -0.00175 3.13881 -0.00193 -3.14134 -3.12100 0.02278 3.14043 -0.00139 -0.00013 3.14124 -3.13865 0.00317 0.00077 -3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000017 0.009230 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.159428e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 8 12 7 13 13 19 20 13 21 7 8 9 14 15 10 11 16 12 17 12 18 1.8287 1.8227 1.9082 1.8572 1.3899 1.0181 1.0189 1.3054 1.0365 1.5054 1.4165 1.4222 1.0997 1.1024 1.4086 1.4103 1.0955 1.4075 1.0922 1.4084 1.0934 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 13 13 19 13 7 7 8 3 3 3 6 6 14 1 1 6 6 6 11 8 8 12 9 9 12 2 2 10 3 3 4 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 19 20 20 21 8 9 9 6 14 15 14 15 15 6 10 10 11 16 16 12 17 17 12 18 18 10 11 11 4 5 5 99.2283 120.3171 121.3147 118.3556 115.6027 123.4415 119.7047 116.852 113.0475 104.1012 103.5607 112.9962 111.1492 111.4151 119.8434 117.1097 123.0461 121.9146 117.4173 120.656 117.6511 121.0696 121.2792 118.5229 120.9167 120.5603 118.5503 119.4367 122.013 110.5979 120.3264 129.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 19 19 20 20 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 16 16 8 8 17 17 9 9 18 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 14 15 4 5 3 5 3 5 3 4 3 14 15 3 14 15 1 10 1 10 11 16 11 16 12 17 12 17 12 18 12 18 2 11 2 11 2 10 2 -94.9096 142.0914 25.4854 179.7707 -0.5863 -178.9337 1.4633 -0.2456 180.1514 -178.2222 1.3473 -89.0716 28.8451 154.9644 91.4335 -150.6497 -24.5304 0.9992 -179.3425 -179.4926 0.1657 179.4697 -1.7869 -0.0578 178.6856 179.5691 -0.4954 -0.0979 179.8376 -0.1106 -179.9815 -178.8139 1.3152 179.928 -0.0835 -0.0073 179.9811 -179.8271 0.1846 0.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.06999999999988 AuxInfo=1/0/N:9,11,10,7,6,12,8,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:21ClClSNN2C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s1s6;s6;s8;s9;s2s10s11;s3s4s5;s7;s7;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.352784 0.000000 4.066256 6.701924 0.000000 6.448954 9.227994 2.647836 0.000000 5.587628 8.769980 2.656073 2.444587 0.000000 2.720653 4.522299 2.630866 5.215579 4.327194 0.000000 3.091358 6.008905 1.825425 4.120858 2.907002 1.486970 0.000000 1.722554 3.980909 3.582489 6.212901 5.416794 1.404812 2.537240 0.000000 4.011986 3.987885 3.253729 5.636208 4.913932 1.409244 2.500605 2.411960 0.000000 2.671945 2.690815 4.725068 7.369419 6.715834 2.452792 3.826217 1.398775 2.809250 0.000000 4.512663 2.696131 4.468306 6.876359 6.304332 2.442261 3.791693 2.790538 1.394532 2.441524 0.000000 3.964890 1.722576 5.061978 7.633247 7.066227 2.799726 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22404 0.97450 1.00944 1.08916 0.92519 1.80187 1.78486 1.80227 0.22689 0.22816 0.22741 0.91764 0.70281 0.91678 0.90658 0.56275 0.95286 0.74381 1.22405 0.97431 1.01001 1.08764 0.92438 1.78466 1.80304 1.80131 0.22818 0.22687 0.22762 0.70013 0.93200 0.90330 0.55306 0.93813 0.93929 0.74103 1.22737 0.97728 1.00836 1.08104 0.81998 1.79067 1.80960 1.79683 0.21158 0.20920 0.21114 0.60741 0.84235 0.68053 0.34082 0.89426 0.54298 1.15918 0.83124 0.83018 0.72590 0.96506 1.20336 0.95850 0.17339 0.55033 0.17247 1.15961 0.83065 0.87035 0.72944 1.03612 0.95686 0.98940 0.16524 0.36715 0.20652 1.17432 0.81394 0.75006 0.34773 0.89655 0.91186 0.80494 -0.17138 -0.27266 0.18123 1.17423 0.81411 0.71381 0.85846 0.85808 0.97777 0.85691 0.05594 0.35506 0.13632 1.17436 0.81383 0.74717 0.69076 0.94081 0.81125 0.84636 0.09629 -0.02479 0.25402 1.17438 0.81400 0.75592 0.53599 0.92363 0.93010 0.76538 0.06825 0.10604 0.22559 1.17432 0.81401 0.74950 0.49993 0.90927 0.92822 0.80280 0.06013 0.06034 0.20774 1.17434 0.81408 0.75212 0.50267 0.91121 0.93575 0.78868 0.00901 0.12566 0.21471 1.17438 0.81398 0.75538 0.61053 0.80391 0.96078 0.83385 -0.04877 -0.00213 0.23328 1.17448 0.81446 0.78099 0.36139 0.86794 0.78753 0.88663 0.16185 0.22196 0.07463 0.50257 0.20148 0.49584 0.19561 0.51419 0.22765 0.50890 0.21283 0.51308 0.22873 0.49964 0.19224 0.49803 0.18743 0.50595 0.25549 3.3833 0.7356 0.8837 3.5734 -77.4679 -97.0667 -96.4055 0.6752 7.2158 -1.2749 12.8455 -6.7534 -6.0922 0.6752 7.2158 -1.2749 236.7786 39.2179 -4.5257 -3.3084 4.2169 27.6795 36.9695 11.0560 -9.4981 0.1297 -3856.5335 -962.5808 -325.0503 53.5884 159.9250 -61.0862 -65.3154 65.5944 -52.6614 -988.6723 -778.5152 -231.9980 -34.7516 -12.3797 2.5412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.06999999999988 AuxInfo=1/0/N:9,11,10,7,6,12,8,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:21ClClSNN2C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s1s6;s6;s8;s9;s2s10s11;s3s4s5;s7;s7;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539303 0.000000 3.955008 7.140662 0.000000 6.569465 8.611389 2.682741 0.000000 5.951401 7.381080 2.757093 2.433795 0.000000 2.815764 4.657567 2.856006 4.912564 3.589180 0.000000 3.173402 6.162521 1.908232 4.144329 2.922066 1.505385 0.000000 1.828658 4.088315 3.689526 5.980229 4.954806 1.416509 2.573507 0.000000 4.118887 4.105588 3.669158 5.048422 3.392275 1.422195 2.531923 2.418477 0.000000 2.770517 2.784892 4.915912 6.971529 5.905288 2.483302 3.876070 1.408603 2.828401 0.000000 4.636557 2.798092 4.895357 6.171207 4.641429 2.476356 3.842290 2.808377 1.410320 2.463055 0.000000 4.079768 1.822705 5.390058 7.026759 5.744444 2.834879 4.339844 2.409462 2.422754 1.407520 1.408446 0.000000 5.589428 7.640347 1.857168 1.389894 1.305442 3.678072 2.868291 4.868306 3.834606 5.912732 5.074361 5.968912 0.000000 2.751752 6.681958 2.423466 4.883664 3.854835 2.183799 1.099689 2.774942 3.420370 4.161182 4.620320 4.887413 3.701849 0.000000 4.209469 6.620432 2.417250 4.020401 2.282148 2.163085 1.102386 3.443663 2.659538 4.620649 4.054068 4.830316 2.652575 1.819295 0.000000 4.972948 4.980528 3.659896 4.535236 2.575682 2.158138 2.693756 3.403925 1.095492 3.923571 2.182804 3.424706 3.310817 3.699629 2.398198 0.000000 2.889747 2.923003 5.706374 7.861195 6.940265 3.469910 4.755402 2.182926 3.920637 1.092241 3.454347 2.184151 6.859432 4.872461 5.579214 5.015767 0.000000 5.729800 2.932182 5.683721 6.581809 4.969811 3.467264 4.715291 3.901745 2.183814 3.450368 1.093384 2.178346 5.556235 5.564317 4.746571 2.530759 4.354180 0.000000 7.518858 9.151099 3.659072 1.018076 2.730090 5.670742 4.962726 6.807592 5.605557 7.726963 6.667595 7.637935 2.096865 5.755273 4.684087 4.950400 8.654538 6.932805 0.000000 6.501989 8.929450 2.715283 1.018860 3.327041 5.249998 4.470709 6.142042 5.575602 7.153582 6.660311 7.356580 2.107579 5.077467 4.559377 5.223795 7.949683 7.160530 1.749243 0.000000 6.974526 7.986929 3.698701 2.633478 1.036455 4.530494 3.946016 5.904664 4.120640 6.763494 5.242428 6.453237 1.986903 4.866374 3.224695 3.165934 7.818449 5.380052 2.522873 3.639002 0.000000 0.8022406 0.2872578 0.2271991 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 27322 LenC2= 4950 LenP2D= 15783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.52D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1736.20018340746 -1736.13285762493 0.067325782536 -1736.40819375311 -0.275336128186 -1736.29670412533 0.111489627780 -1736.48878391388 -0.192079788550 -1736.49970401438 -0.010920100493 -1736.50039117124 -0.000687156865 -1736.50051938190 -0.000128210660 -1736.50052788796 -0.000008506061 -1736.50052890718 -0.000001019218 -1736.50069091279 -0.000162005609 -1736.50069103788 -0.000000125087 -1736.50069078322 0.000000254651 -1736.50069115463 -0.000000371403 -1736.50069115657 -0.000000001938 -1736.50069115666 -0.000000000095 -1736.50069115673 -0.000000000065 -1736.50069115670 0.000000000024 -1736.50069116 18 1.731601785946e+03 -6.164004178513e+03 1.667304779740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 402653184 MDV= 296905473 LenX= 296905473 LenY= 296876132 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33111106e+00 2.89388521e-01 3.47659149e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014464720 -0.045090205 -0.001846519 -0.044395499 0.007873040 0.010579775 -0.004965009 0.002108438 0.031629536 -0.001354550 -0.007106658 -0.005928825 -0.008962096 -0.006043982 -0.016688516 -0.004291187 -0.000282821 -0.007092161 0.007879245 -0.005360953 -0.029597590 -0.010189823 0.028194169 0.001476674 0.002983775 0.003784882 -0.001436158 -0.003478942 -0.003171948 0.001054653 -0.000411638 0.009242314 -0.000126770 0.023616301 -0.004188597 -0.005465307 0.014329412 0.007639501 0.006512506 -0.003219100 0.003757807 0.004934040 0.000488382 -0.000214270 0.009294170 0.001745714 0.000108315 -0.000168688 -0.000505586 -0.000602755 0.000101463 -0.001452350 0.001722016 0.000150063 0.010280400 0.002795377 -0.005730272 -0.007528250 0.001187449 0.008991822 0.014966082 0.003648883 -0.000643897 0.045090205 0.012313554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1736.52352926197 -1736.52356481642 -0.000035554445 -1736.52356490641 -0.000000089996 -1736.52362907088 -0.000064164462 -1736.52362831812 0.000000752754 -1736.52362938831 -0.000001070184 -1736.52362940207 -0.000000013760 -1736.52362942909 -0.000000027019 -1736.52362942987 -0.000000000787 -1736.52362943004 -0.000000000163 -1736.52362943001 0.000000000023 -1736.52362943000 0.000000000011 -1736.52362943 12 1.730785155999e+03 -6.146041565267e+03 1.658924731868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 402653184 MDV= 296905473 LenX= 296905473 LenY= 296876132 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709965 -100.707693 -88.093415 -14.034707 -13.982348 -10.008532 -9.977895 -9.976944 -9.938048 -9.933957 -9.932460 -9.925673 -9.921445 -9.188956 -9.186696 -7.694610 -7.014633 -7.012504 -7.001063 -7.000659 -6.998725 -6.998347 -5.718017 -5.712897 -5.703816 -0.884411 -0.828624 -0.796715 -0.793936 -0.758461 -0.727636 -0.687429 -0.673869 -0.611534 -0.566968 -0.547502 -0.528116 -0.500505 -0.482244 -0.463861 -0.449692 -0.418451 -0.396999 -0.392726 -0.386828 -0.372870 -0.353962 -0.352342 -0.339365 -0.330381 -0.313566 -0.302150 -0.277359 -0.276486 -0.271965 -0.235787 -0.228111 -0.224517 -0.221240 -0.203703 -0.064542 -0.056249 -0.038089 -0.012419 -0.003398 0.003068 0.011705 0.055861 0.083796 0.099066 0.107295 0.117273 0.138238 0.140341 0.151935 0.164923 0.170978 0.178896 0.217569 0.222873 0.250123 0.259049 0.276364 0.285208 0.290967 0.301589 0.326958 0.328997 0.338998 0.341586 0.345997 0.351798 0.365773 0.369860 0.374566 0.391085 0.402502 0.413939 0.420853 0.421817 0.435700 0.447024 0.467631 0.481310 0.504344 0.510073 0.514022 0.534764 0.543722 0.567595 0.586626 0.599028 0.610114 0.623917 0.642393 0.660894 0.671740 0.694182 0.704340 0.717178 0.726552 0.755394 0.757984 0.782722 0.815124 0.844748 0.858455 0.891941 0.910448 0.930228 0.946373 0.985396 1.001131 1.017336 1.023295 1.050101 1.098593 1.139974 1.179864 1.232367 1.292385 1.294374 1.328319 1.398851 1.442037 5.135849 5.139115 5.223798 5.867527 5.878909 5.898325 5.904325 5.908603 5.926868 7.397695 8.771490 8.862278 22.258566 22.374250 22.494644 22.560099 22.598635 22.656524 22.667198 22.768437 31.421263 31.508820 191.641566 217.666308 217.774426 137.016857 137.016894 121.096125 22.046990 22.048141 15.960758 15.955707 15.956662 15.955329 15.955924 15.953907 15.954738 15.954551 21.398175 21.398094 18.392415 20.479271 20.479017 20.497485 20.497503 20.497568 20.497638 17.452236 17.460383 17.472906 1.901782 1.832816 2.087741 2.485586 2.351098 1.966985 1.940515 2.147584 1.794819 1.535552 1.878178 1.725730 1.431658 1.546307 1.409972 1.323319 1.742025 1.416583 1.534783 1.521400 1.237775 1.353369 1.416652 1.756353 1.565538 1.816739 1.799526 2.340668 1.953480 2.407061 1.562833 1.813557 1.775141 1.740986 1.883191 1.726896 1.487846 2.679913 1.990448 1.997695 2.657906 2.054289 1.550694 1.682809 1.506158 1.395694 1.395431 1.443851 1.356864 1.397314 1.324553 1.419399 1.099295 1.293667 1.495101 1.173984 1.326995 1.276567 1.346714 1.398126 1.261584 1.710951 1.485190 2.109935 1.766137 1.399145 1.855896 2.092913 1.554307 1.890694 1.868444 1.960646 1.802659 1.908220 2.138897 2.170064 2.470564 2.201769 2.512281 2.149334 2.378077 2.068274 2.790585 2.799310 2.465621 2.431260 2.901472 2.177624 2.583791 3.175441 2.764541 3.047863 3.029560 2.725154 2.770033 2.633742 2.764711 2.793846 2.852663 2.874180 2.779346 2.802923 2.752991 3.061061 3.097592 3.069517 3.096749 2.937222 2.801714 3.180819 3.115040 3.515828 2.794495 3.350538 2.960652 2.826917 3.224403 2.944658 3.425230 3.288989 13.840300 13.885494 13.886213 16.518544 16.515388 16.538474 16.567892 16.563022 16.517263 29.732433 34.836418 34.899306 57.407606 57.399527 57.407889 57.406903 57.402353 57.389204 57.395611 57.383428 80.072877 80.069179 495.190796 561.878918 561.998590 1.730785155999D+03 PT2037.200S 2017-12-18T05:50:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S N N C C C C C C C C H H H H H H H H 0.002970 -0.001794 0.207565 -0.569624 -0.311328 0.563416 -0.800684 -0.350064 -0.299281 -0.206264 -0.228225 -0.135190 -0.131853 0.295951 0.308547 0.258167 0.278271 0.258194 0.308123 0.314543 0.238558 0.00000 -10.00853 -9.97790 -9.97694 -9.93805 -9.93396 -9.93246 -9.92567 -9.92144 -9.18896 -9.18670 -7.69461 -7.01463 -7.01250 -7.00106 -7.00066 -6.99872 -6.99835 -5.71802 -5.71290 -5.70382 -0.88441 -0.82862 -0.79671 -0.79394 -0.75846 -0.72764 -0.68743 -0.67387 -0.61153 -0.56697 -0.54750 -0.52812 -0.50050 -0.48224 -0.46386 -0.44969 -0.41845 -0.39700 -0.39273 -0.38683 -0.37287 -0.35396 -0.35234 -0.33937 -0.33038 -0.31357 -0.30215 -0.27736 -0.27649 -0.27196 -0.23579 -0.22811 -0.22452 -0.22124 -0.20370 -0.06454 -0.05625 -0.03809 -0.01242 -0.00340 0.00307 0.01170 0.05586 0.08380 0.09907 0.10730 0.11727 0.13824 0.14034 0.15193 0.16492 0.17098 0.17890 0.21757 0.22287 0.25012 0.25905 0.27636 0.28521 0.29097 0.30159 0.32696 0.32900 0.33900 0.34159 0.34600 0.35180 0.36577 0.36986 0.37457 0.39108 0.40250 0.41394 0.42085 0.42182 0.43570 0.44702 0.46763 0.48131 0.50434 0.51007 0.51402 0.53476 0.54372 0.56760 0.58663 0.59903 0.61011 0.62392 0.64239 0.66089 0.67174 0.69418 0.70434 0.71718 0.72655 0.75539 0.75798 0.78272 0.81512 0.84475 0.85845 0.89194 0.91045 0.93023 0.94637 0.98540 1.00113 1.01734 1.02329 1.05010 1.09859 1.13997 1.17986 1.23237 1.29238 1.29437 1.32832 1.39885 1.44204 5.13585 5.13912 5.22380 5.86753 5.87891 5.89832 5.90432 5.90860 5.92687 7.39770 8.77149 8.86228 22.25857 22.37425 22.49464 22.56010 22.59864 22.65652 22.66720 22.76844 31.42126 31.50882 191.64157 217.66631 217.77443 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70997 -100.70769 -88.09341 -14.03471 -13.98235 -10.00853 -9.97790 -9.97694 -9.93805 -9.93396 -9.93246 -9.92567 -9.92144 -9.18896 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97476 1.00995 1.08942 0.92981 1.80306 1.78237 1.80202 0.22722 0.22892 0.22779 0.92770 0.66350 0.90944 0.96033 0.58210 0.96719 0.74383 1.22402 0.97460 1.01040 1.08866 0.92800 1.78631 1.79974 1.80145 0.22860 0.22750 0.22788 0.71392 0.88547 0.90166 0.64994 0.90120 0.95757 0.74107 1.22732 0.97807 1.00796 1.08261 0.84946 1.79830 1.79631 1.80025 0.21121 0.21118 0.21094 0.69391 0.67268 0.71849 0.62371 0.54588 0.66683 1.15908 0.83139 0.81980 0.70931 1.06821 1.03795 1.04139 0.33787 0.29089 0.30540 1.15970 0.83057 0.87270 0.76407 1.03109 0.92546 0.99409 0.34817 0.12040 0.30489 1.17439 0.81399 0.75783 0.33244 0.88083 0.90609 0.80051 -0.20212 -0.24799 0.14047 1.17430 0.81412 0.71318 0.89779 0.84662 0.97448 0.83515 0.10904 0.32328 0.18558 1.17451 0.81383 0.74513 0.72733 0.93919 0.74569 0.84277 0.08555 -0.00950 0.22527 1.17441 0.81402 0.75813 0.55735 0.92436 0.91201 0.76808 0.11310 0.08359 0.23356 1.17434 0.81406 0.75193 0.51100 0.91399 0.90543 0.80997 0.10668 0.00893 0.21370 1.17437 0.81410 0.75326 0.51489 0.88886 0.94297 0.78899 -0.01679 0.16346 0.20067 1.17451 0.81399 0.75213 0.64628 0.78491 0.91369 0.83165 -0.01365 -0.02818 0.21593 1.17454 0.81448 0.77685 0.37186 0.80162 0.86341 0.83912 0.17385 0.12588 0.11831 0.50676 0.19818 0.49723 0.17506 0.50704 0.20126 0.50722 0.21220 0.51093 0.23195 0.49143 0.18719 0.48884 0.17827 0.50029 0.26896 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S N N C C C C C C C C H H H H H H H H -0.053431 -0.050750 0.163813 -0.601311 -0.351131 0.643557 -0.873550 -0.289769 -0.338597 -0.210035 -0.224790 -0.091275 -0.059919 0.295065 0.327706 0.291702 0.280574 0.257120 0.321375 0.332894 0.230751 0.00000 1.64997719e+00 8.75163712e-01 3.14907060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1938 2.2244 0.8004 4.8142 -83.0530 -94.2188 -96.7095 11.0893 8.2999 0.6453 8.2741 -2.8917 -5.3824 11.0893 8.2999 0.6453 158.6440 82.8699 -17.6895 30.0844 51.7396 39.4852 29.6906 16.6532 -14.4599 9.2536 -3680.8174 -1376.0689 -321.0476 394.1685 206.5921 138.6187 11.5994 29.9181 21.4387 -841.9925 -668.6879 -291.4831 15.6961 -5.1890 36.7976 0 -1736.5236294 4.06E-9 3.031E-5 6.1516167,-2.1499297,-4.001687,8.2446107,6.1707387,0.4797789 C01 [X(C8H8Cl2N2S1)] 1.6499772 0.8751637 0.3149071 @ -0.000017629 0.000013924 0.000000704 0.000019638 -0.000000232 0.000003163 0.000005170 0.000027890 -0.000091947 -0.000022110 0.000011753 0.000021671 -0.000037448 0.000008028 -0.000058914 0.000014281 -0.000010135 -0.000028397 -0.000017556 0.000036026 0.000126928 0.000030681 -0.000016993 -0.000028068 -0.000027356 0.000019952 0.000020440 -0.000025506 0.000017484 0.000000872 0.000017521 0.000001617 -0.000006528 -0.000010095 -0.000016244 0.000015450 0.000037428 -0.000060482 0.000086363 -0.000001159 -0.000001238 -0.000011900 0.000021455 -0.000004071 -0.000032297 0.000006384 -0.000001048 0.000004165 0.000001630 0.000003761 -0.000000274 0.000002151 0.000000322 0.000013004 0.000008548 -0.000039464 -0.000024988 -0.000008932 -0.000001849 -0.000019439 0.000002903 0.000010999 0.000009992 227.06999999999988 AuxInfo=1/0/N:9,11,10,7,6,12,8,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:21ClClSNN2C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s1s6;s6;s8;s9;s2s10s11;s3s4s5;s7;s7;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000234811 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.06999999999988 0 1 AuxInfo=1/0/N:9,11,10,7,6,12,8,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:21ClClSNN2C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s1s6;s6;s8;s9;s2s10s11;s3s4s5;s7;s7;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1088.inp" -scrdir="/scratch/" chk=000234811-Freq.chk nprocshared=4 mem=3GB #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 000234811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000041 0.025007 0.008421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.703952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.8080048610 170 380 170 60 60 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 21 21 21 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 0 227.06999999999988 AuxInfo=1/0/N:9,11,10,7,6,12,8,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:21ClClSNN2C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s1s6;s6;s8;s9;s2s10s11;s3s4s5;s7;s7;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539303 0.000000 3.955008 7.140662 0.000000 6.569465 8.611389 2.682742 0.000000 5.951401 7.381080 2.757094 2.433796 0.000000 2.815764 4.657567 2.856006 4.912565 3.589180 0.000000 3.173402 6.162521 1.908233 4.144330 2.922066 1.505385 0.000000 1.828658 4.088315 3.689527 5.980230 4.954807 1.416509 2.573508 0.000000 4.118887 4.105588 3.669158 5.048422 3.392275 1.422195 2.531923 2.418477 0.000000 2.770517 2.784893 4.915912 6.971530 5.905288 2.483302 3.876069 1.408603 2.828401 0.000000 4.636557 2.798092 4.895357 6.171207 4.641429 2.476356 3.842290 2.808377 1.410320 2.463055 0.000000 4.079769 1.822705 5.390058 7.026759 5.744444 2.834879 4.339844 2.409462 2.422753 1.407521 1.408446 0.000000 5.589427 7.640347 1.857168 1.389894 1.305443 3.678072 2.868291 4.868306 3.834607 5.912732 5.074361 5.968912 0.000000 2.751751 6.681958 2.423466 4.883664 3.854835 2.183799 1.099690 2.774942 3.420369 4.161182 4.620320 4.887412 3.701849 0.000000 4.209469 6.620432 2.417249 4.020401 2.282147 2.163085 1.102386 3.443664 2.659538 4.620650 4.054068 4.830316 2.652574 1.819296 0.000000 4.972947 4.980528 3.659896 4.535236 2.575682 2.158138 2.693756 3.403924 1.095491 3.923571 2.182804 3.424705 3.310817 3.699629 2.398198 0.000000 2.889747 2.923002 5.706374 7.861195 6.940265 3.469910 4.755402 2.182925 3.920637 1.092240 3.454346 2.184151 6.859432 4.872460 5.579215 5.015767 0.000000 5.729801 2.932182 5.683721 6.581810 4.969811 3.467264 4.715291 3.901745 2.183815 3.450368 1.093384 2.178346 5.556236 5.564317 4.746572 2.530759 4.354179 0.000000 7.518858 9.151099 3.659072 1.018075 2.730090 5.670742 4.962727 6.807592 5.605557 7.726963 6.667595 7.637935 2.096865 5.755273 4.684087 4.950400 8.654538 6.932806 0.000000 6.501989 8.929451 2.715284 1.018860 3.327042 5.249999 4.470710 6.142043 5.575603 7.153582 6.660311 7.356580 2.107579 5.077468 4.559377 5.223796 7.949684 7.160531 1.749242 0.000000 6.974526 7.986929 3.698701 2.633479 1.036454 4.530495 3.946016 5.904664 4.120640 6.763494 5.242428 6.453236 1.986903 4.866375 3.224695 3.165935 7.818449 5.380052 2.522874 3.639003 0.000000 C8H8Cl2N2S 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 0 227.06999999999988 AuxInfo=1/0/N:9,11,10,7,6,12,8,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:21ClClSNN2C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s1s6;s6;s8;s9;s2s10s11;s3s4s5;s7;s7;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8022405 0.2872578 0.2271991 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= 5671 NPrTT= 27322 LenC2= 4950 LenP2D= 15783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.52D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 164 164 164 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1736.24180069396 -1736.07417975413 0.167620939830 -1736.42255936939 -0.348379615260 -1736.36510522788 0.057454141511 -1736.49273548099 -0.127630253105 -1736.52268623874 -0.029950757756 -1736.52340273034 -0.000716491603 -1736.52359928650 -0.000196556153 -1736.52360448656 -0.000005200066 -1736.52365458804 -0.000050101476 -1736.52365432872 0.000000259316 -1736.52365467244 -0.000000343714 -1736.52365493107 -0.000000258636 -1736.52365496102 -0.000000029944 -1736.52365496389 -0.000000002868 -1736.52365496421 -0.000000000324 -1736.52365496422 -0.000000000014 -1736.52365496 17 1.730785082597e+03 -6.146041270031e+03 1.658924527609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 402653184 MDV= 296905197 LenX= 296905197 LenY= 296875856 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146888. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.00D-14 1.52D-09 XBig12= 3.18D+02 9.30D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.00D-14 1.52D-09 XBig12= 6.73D+01 1.71D+00. 63 vectors produced by pass 2 Test12= 1.00D-14 1.52D-09 XBig12= 5.27D-01 9.95D-02. 63 vectors produced by pass 3 Test12= 1.00D-14 1.52D-09 XBig12= 5.94D-04 3.07D-03. 55 vectors produced by pass 4 Test12= 1.00D-14 1.52D-09 XBig12= 1.08D-07 3.42D-05. 8 vectors produced by pass 5 Test12= 1.00D-14 1.52D-09 XBig12= 1.32D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.52D-09 XBig12= 2.35D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.716 2.542 148.007 0.522 -10.754 82.033 301.855 14.938 303.971 2.952 -42.583 157.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.900S 2017-12-18T05:54:14.000+01:00 -100.70998 -100.70769 -88.09341 -14.03471 -13.98235 -10.00853 -9.97790 -9.97694 -9.93805 -9.93396 -9.93246 -9.92568 -9.92145 -9.18897 -9.18669 -7.69461 -7.01464 -7.01250 -7.00107 -7.00067 -6.99872 -6.99834 -5.71802 -5.71290 -5.70381 -0.88441 -0.82863 -0.79671 -0.79394 -0.75846 -0.72764 -0.68743 -0.67387 -0.61153 -0.56697 -0.54750 -0.52812 -0.50050 -0.48224 -0.46386 -0.44969 -0.41845 -0.39700 -0.39273 -0.38683 -0.37287 -0.35396 -0.35234 -0.33937 -0.33038 -0.31357 -0.30215 -0.27736 -0.27649 -0.27197 -0.23579 -0.22811 -0.22452 -0.22124 -0.20370 -0.06454 -0.05625 -0.03809 -0.01242 -0.00340 0.00307 0.01171 0.05586 0.08379 0.09907 0.10730 0.11727 0.13824 0.14034 0.15194 0.16492 0.17097 0.17890 0.21756 0.22287 0.25011 0.25905 0.27636 0.28521 0.29100 0.30159 0.32696 0.32899 0.33901 0.34160 0.34599 0.35179 0.36577 0.36987 0.37456 0.39106 0.40250 0.41394 0.42085 0.42180 0.43571 0.44702 0.46763 0.48131 0.50435 0.51006 0.51402 0.53475 0.54372 0.56759 0.58663 0.59904 0.61011 0.62390 0.64238 0.66090 0.67173 0.69416 0.70435 0.71717 0.72655 0.75537 0.75799 0.78273 0.81511 0.84473 0.85846 0.89195 0.91045 0.93023 0.94637 0.98540 1.00113 1.01733 1.02331 1.05010 1.09862 1.13997 1.17985 1.23237 1.29239 1.29439 1.32832 1.39883 1.44204 5.13584 5.13912 5.22381 5.86752 5.87890 5.89831 5.90430 5.90859 5.92684 7.39768 8.77150 8.86227 22.25856 22.37425 22.49464 22.56010 22.59863 22.65652 22.66720 22.76843 31.42126 31.50882 191.64157 217.66631 217.77442 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 Cl Cl S N N C C C C C C C C H H H H H H H H -0.053413 -0.050742 0.163806 -0.601319 -0.351155 0.643649 -0.873624 -0.289817 -0.338614 -0.210042 -0.224801 -0.091316 -0.059871 0.295079 0.327732 0.291720 0.280579 0.257123 0.321371 0.332892 0.230762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl S N N C C C C C C C C -0.053413 -0.050742 0.163806 0.052944 -0.120393 0.643649 -0.250814 -0.289817 -0.046894 0.070537 0.032323 -0.091316 -0.059871 0.00000 1.58085673e+00 -9.92439820e-01 -3.22008891e-01 1.83715519e+02 2.54160600e+00 1.48007229e+02 5.22040828e-01 -1.07535461e+01 8.20331925e+01 -7.9065 -3.2865 -0.0018 -0.0018 -0.0007 5.6073 20.9616 35.8434 55.5534 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 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