Gaussian 09 GINC-KIMIK2026 CBGUSER 000100538 EM64L-G09RevD.01 25-Jul-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 286.47819999999984 0 1 AuxInfo=1/0/N:16,17,15,14,12,9,11,13,10,8,2,3,1,7,6,5,4/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:20ClClClOO1N1N1C3C3C3C3C3C3C3C2CC2HHH/rB:;;;;;;s4;s8;s1s8;s2s9;s11;s3s10s12;s4s5;s6s9;s14;s7s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-401.inp" -scrdir="/scratch/" chk=000100538.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 6 7 8 8 9 9 10 11 12 12 14 16 16 16 10 11 13 8 14 14 15 17 9 10 11 15 13 12 13 17 16 18 19 20 1.7368 1.7429 1.7423 1.3671 1.4021 1.2238 1.1548 1.1528 1.3949 1.3948 1.3948 1.4361 1.3948 1.395 1.3949 1.4381 1.5 1.0928 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 9 8 8 11 1 1 8 2 2 9 11 11 13 3 3 10 4 4 5 14 14 14 18 18 19 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 14 9 10 10 11 15 15 8 13 13 9 12 12 13 17 17 10 12 12 5 16 16 18 19 20 19 20 20 113.8903 119.7986 120.2019 119.9995 119.9995 118.8381 121.1624 118.5348 121.4598 120.0053 119.8082 120.1891 120.0026 119.9931 119.9256 120.0812 120.1418 119.8582 120.0 125.9789 109.8079 124.2131 109.721 109.3737 109.7258 108.6358 110.6786 108.6766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 6 7 6 7 15 17 15 17 9 12 9 12 14 2 14 2 -1 -1 -2 -2 180.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9924 179.9952 179.9964 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 14 14 8 8 4 4 10 10 4 4 9 9 8 8 15 15 1 1 8 8 2 2 9 9 11 11 17 17 4 4 4 5 5 5 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 9 10 5 16 11 15 11 15 1 13 1 13 2 12 2 12 3 12 3 12 13 17 13 17 3 10 3 10 18 19 20 18 19 20 -89.9994 90.108 -0.1205 -179.9985 -179.9079 0.0744 -0.015 179.9672 -0.1702 179.9031 179.9374 0.0106 179.897 0.0109 -0.0848 -179.971 0.1101 -179.9266 -179.9654 -0.0021 -179.888 0.0382 -0.0023 179.9239 179.9613 -0.0021 0.0352 -179.9282 -60.6526 -179.7233 61.1533 119.4668 0.3961 -118.7273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 7260 NPrTT= 36409 LenC2= 6213 LenP2D= 19945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.49D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00793 0.01640 0.01893 0.02134 0.02154 0.02156 0.02157 0.02157 0.02159 0.02235 0.02636 0.03198 0.04064 0.07020 0.07308 0.07401 0.07647 0.08247 0.12006 0.15330 0.16336 0.16623 0.17731 0.23919 0.24681 0.24996 0.25000 0.25001 0.25032 0.25169 0.25439 0.26323 0.27085 0.28834 0.30154 0.30795 0.31553 0.33902 0.34472 0.34519 0.34604 0.39682 0.40141 0.42565 0.42769 0.45732 0.46496 0.46787 0.48273 0.53216 0.90133 1.16145 1.31956 RFO step: Lambda=-2.96869661D-07. 1 2 3 0.00122603 0.00000371 0.00000000 0.00000343 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.38836 3.39077 3.38527 2.64507 2.76528 2.33176 2.25747 2.25749 2.69019 2.66909 2.67604 2.71105 2.66492 2.68268 2.69567 2.71188 2.83749 2.08607 2.07655 2.08483 2.07822 2.06069 2.11318 2.10751 2.07414 2.07610 2.13293 2.07695 2.11739 2.08878 2.08268 2.08340 2.11710 2.07002 2.10925 2.10391 2.10168 2.07269 2.10881 2.12115 1.89087 2.27110 1.91506 1.91543 1.92032 1.91731 1.87238 1.92293 3.11680 3.13939 3.13498 3.14295 -1.80052 1.40508 0.02867 -3.12399 -3.07417 0.07084 0.00363 -3.13454 -0.05317 3.07597 -3.12904 0.00010 3.13778 -0.00472 -0.00735 3.13334 -0.01135 3.12598 -3.14019 -0.00286 -3.14045 -0.00214 0.00204 3.14035 3.13921 0.00180 0.00089 -3.13652 -1.06048 3.11436 0.99569 2.06877 -0.03957 -2.15825 -0.00001 0.00012 0.00002 0.00003 -0.00004 -0.00001 -0.00006 -0.00007 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00006 -0.00004 0.00004 -0.00003 -0.00005 0.00000 0.00001 0.00002 0.00001 -0.00005 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00010 -0.00021 0.00019 0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00005 0.00003 -0.00001 -0.00009 0.00008 0.00007 -0.00040 0.00025 -0.00043 -0.00360 -0.00358 0.00047 0.00062 -0.00008 0.00023 -0.00009 0.00022 0.00006 0.00012 0.00009 0.00015 0.00010 0.00008 -0.00022 -0.00024 -0.00020 -0.00013 -0.00027 -0.00020 -0.00015 0.00022 -0.00013 0.00024 0.00025 0.00019 -0.00012 -0.00018 -0.00068 -0.00067 -0.00082 -0.00052 -0.00051 -0.00066 -0.00004 0.00078 0.00028 0.00030 -0.00102 0.00013 -0.00017 -0.00019 0.00012 -0.00007 -0.00014 -0.00010 -0.00007 -0.00010 0.00003 -0.00014 0.00018 0.00000 -0.00002 0.00005 -0.00013 0.00016 -0.00009 -0.00005 -0.00023 0.00002 0.00021 -0.00012 0.00007 0.00005 -0.00025 -0.00022 0.00047 -0.00041 0.00021 0.00020 0.00000 -0.00016 0.00016 0.00012 0.00053 -0.00066 0.00027 0.00015 0.00001 -0.00009 -0.00005 -0.00029 0.00025 0.00001 -0.00055 -0.00588 0.00345 0.00303 -0.00025 -0.00124 -0.00042 -0.00072 0.00001 -0.00030 0.00041 0.00038 -0.00004 -0.00007 -0.00003 -0.00009 0.00028 0.00022 0.00020 0.00018 0.00023 0.00021 0.00017 -0.00021 0.00023 -0.00014 -0.00031 -0.00029 0.00006 0.00009 0.00232 0.00217 0.00243 0.00123 0.00108 0.00134 0.00002 0.00075 0.00032 0.00028 -0.00106 0.00013 -0.00016 -0.00017 0.00012 -0.00012 -0.00013 -0.00012 -0.00009 -0.00010 0.00002 -0.00015 0.00015 0.00002 -0.00004 0.00004 -0.00003 -0.00005 0.00010 -0.00002 -0.00026 0.00006 0.00020 -0.00010 0.00005 0.00005 -0.00026 -0.00023 0.00049 -0.00043 0.00021 0.00022 0.00001 -0.00019 0.00018 0.00014 0.00048 -0.00063 0.00021 0.00020 0.00004 -0.00010 -0.00014 -0.00021 0.00032 -0.00039 -0.00031 -0.00631 -0.00014 -0.00055 0.00022 -0.00062 -0.00049 -0.00049 -0.00008 -0.00008 0.00046 0.00050 0.00005 0.00009 0.00007 -0.00001 0.00006 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00002 0.00010 0.00010 -0.00006 -0.00010 -0.00005 -0.00009 0.00164 0.00150 0.00161 0.00071 0.00057 0.00068 3.38837 3.39152 3.38559 2.64535 2.76422 2.33189 2.25731 2.25731 2.69031 2.66897 2.67591 2.71093 2.66483 2.68258 2.69569 2.71173 2.83764 2.08608 2.07650 2.08487 2.07819 2.06064 2.11328 2.10749 2.07388 2.07617 2.13313 2.07685 2.11744 2.08883 2.08243 2.08317 2.11759 2.06958 2.10946 2.10413 2.10168 2.07250 2.10899 2.12129 1.89135 2.27047 1.91526 1.91563 1.92036 1.91721 1.87223 1.92272 3.11712 3.13900 3.13468 3.13664 -1.80066 1.40453 0.02889 -3.12461 -3.07466 0.07035 0.00355 -3.13462 -0.05270 3.07647 -3.12899 0.00019 3.13785 -0.00473 -0.00729 3.13332 -0.01135 3.12603 -3.14023 -0.00285 -3.14043 -0.00213 0.00215 3.14045 3.13915 0.00170 0.00083 -3.13661 -1.05885 3.11586 0.99730 2.06948 -0.03900 -2.15757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000032 0.008004 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.204089e-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 1 2 3 4 4 5 6 7 8 8 9 9 10 11 12 12 14 16 16 16 10 11 13 8 14 14 15 17 9 10 11 15 13 12 13 17 16 18 19 20 1.793 1.7943 1.7914 1.3997 1.4633 1.2339 1.1946 1.1946 1.4236 1.4124 1.4161 1.4346 1.4102 1.4196 1.4265 1.4351 1.5015 1.1039 1.0989 1.1032 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 9 8 8 11 1 1 8 2 2 9 11 11 13 3 3 10 4 4 5 14 14 14 18 18 19 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 14 9 10 10 11 15 15 8 13 13 9 12 12 13 17 17 10 12 12 5 16 16 18 19 20 19 20 20 119.0731 118.0689 121.0765 120.7514 118.8397 118.952 122.208 119.0002 121.3175 119.6783 119.3291 119.3701 121.3009 118.6033 120.8513 120.5452 120.4171 118.7566 120.8259 121.533 108.3388 130.1244 109.7246 109.7461 110.0265 109.8538 107.2793 110.1761 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 6 7 6 15 17 15 9 12 9 14 2 14 -1 -1 -2 178.5795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8738 179.6212 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 14 14 8 8 4 4 10 10 4 4 9 9 8 8 15 15 1 1 8 8 2 2 9 9 11 11 17 17 4 4 4 5 5 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 9 10 5 16 11 15 11 15 1 13 1 13 2 12 2 12 3 12 3 12 13 17 13 17 3 10 3 10 18 19 20 18 19 -103.162 80.5054 1.6427 -178.9916 -176.1369 4.0588 0.2081 -179.5961 -3.0463 176.24 -179.2806 0.0057 179.7815 -0.2703 -0.4209 179.5273 -0.6506 179.1056 -179.9199 -0.1637 -179.9348 -0.1229 0.1171 179.9289 179.8633 0.1031 0.0509 -179.7093 -60.7611 178.4396 57.0486 118.5318 -2.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.47819999999984 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0.000000 5.157691 7.162649 7.805512 2.655009 3.167295 4.120102 9.396870 3.990877 4.609548 5.047744 6.017758 6.784504 6.354263 2.142907 4.164089 1.103899 8.208936 0.000000 4.987886 8.079620 7.846304 3.363767 2.669816 5.454237 9.870970 4.577442 5.456587 5.299399 6.765410 7.293170 6.636159 2.139395 5.312162 1.098862 8.696169 1.802785 0.000000 4.098189 7.785853 7.142677 2.629065 3.194039 5.365692 9.375614 3.962147 5.029756 4.580440 6.337779 6.762399 5.987256 2.146243 5.065204 1.103245 8.187015 1.777423 1.805800 0.000000 0.4267843 0.3082238 0.1880865 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= 190 190 190 190 190 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 7260 NPrTT= 36409 LenC2= 6172 LenP2D= 19733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.81D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 190 190 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2021.56445884030 -2021.37547453219 0.188984308116 -2021.70865708619 -0.333182554001 -2021.72669781963 -0.018040733447 -2021.84774630067 -0.121048481039 -2021.85033024546 -0.002583944786 -2021.85119919105 -0.000868945593 -2021.85146456017 -0.000265369121 -2021.85150083490 -0.000036274731 -2021.85174320160 -0.000242366702 -2021.85174225318 0.000000948422 -2021.85174359077 -0.000001337586 -2021.85174378354 -0.000000192775 -2021.85174392969 -0.000000146148 -2021.85174393816 -0.000000008466 -2021.85174393874 -0.000000000585 -2021.85174393879 -0.000000000046 -2021.85174393885 -0.000000000060 -2021.85174393880 0.000000000050 -2021.85174394 19 2.016171803966e+03 -7.760688175897e+03 2.229925093091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216240. IVT= 140990 IEndB= 140990 NGot= 939524096 MDV= 737368057 LenX= 737368057 LenY= 737327616 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21341380e+00 1.05681065e+00 6.17344371e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.011832436 0.025412132 0.002981256 0.009910858 -0.021220328 -0.002812857 0.014444908 0.018310580 -0.001343129 -0.008044790 -0.001305790 0.011889463 0.023130002 -0.001457336 -0.018269164 -0.053373709 -0.071300423 0.004789292 0.092436633 -0.008432230 -0.015412951 0.023456567 0.003098134 0.002442214 -0.012714032 -0.020347224 0.001789784 0.001079234 -0.005388628 0.000586595 -0.004139331 0.003129543 0.001421824 0.026571896 -0.006057538 -0.004846207 -0.008370384 0.002372029 0.002042999 -0.047355156 0.004867703 -0.003184817 0.051978236 0.069390700 -0.004864791 -0.000069740 -0.000075685 -0.003383633 -0.090632348 0.008793892 0.015172112 -0.003016248 -0.002879358 0.007254193 -0.000985617 0.000208527 -0.003844200 -0.002474541 0.002881301 0.007592017 0.092436633 0.025930124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2021.87115834426 -2021.87125120681 -0.000092862545 -2021.87125049364 0.000000713167 -2021.87125166116 -0.000001167515 -2021.87148473220 -0.000233071039 -2021.87148484952 -0.000000117325 -2021.87148438574 0.000000463783 -2021.87148513602 -0.000000750282 -2021.87148523558 -0.000000099563 -2021.87148523782 -0.000000002234 -2021.87148523834 -0.000000000523 -2021.87148523834 -0.000000000003 -2021.87148523837 -0.000000000025 -2021.87148523833 0.000000000039 -2021.87148524 14 2.014973723829e+03 -7.695234616839e+03 2.198110101002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216240. IVT= 140990 IEndB= 140990 NGot= 939524096 MDV= 737368057 LenX= 737368057 LenY= 737327616 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.759359 -100.757910 -100.757209 -18.857335 -18.813205 -14.053422 -14.052360 -10.079929 -10.048667 -10.041993 -10.040699 -10.032397 -10.016356 -10.012793 -9.986493 -9.984702 -9.940931 -9.238068 -9.236611 -9.235901 -7.064577 -7.063039 -7.062512 -7.050081 -7.048917 -7.048571 -7.047643 -7.047601 -7.046925 -1.061137 -0.995843 -0.901493 -0.874100 -0.868762 -0.856118 -0.831405 -0.806726 -0.768975 -0.735043 -0.721522 -0.656029 -0.636874 -0.582625 -0.568514 -0.537546 -0.504042 -0.480644 -0.469199 -0.453463 -0.450408 -0.447465 -0.435779 -0.419507 -0.396861 -0.392225 -0.386772 -0.371641 -0.362934 -0.341205 -0.338987 -0.338874 -0.334792 -0.334352 -0.331596 -0.326989 -0.317959 -0.314286 -0.310296 -0.301642 -0.283789 -0.269627 -0.265204 -0.138421 -0.123138 -0.099488 -0.092028 -0.064319 -0.053496 -0.045501 -0.042411 -0.016157 0.022170 0.037140 0.071550 0.077861 0.089054 0.094147 0.108575 0.128816 0.144888 0.146477 0.167315 0.183023 0.195918 0.211010 0.218456 0.222136 0.226196 0.239226 0.243883 0.247736 0.256918 0.274002 0.277688 0.288851 0.294398 0.305450 0.316072 0.322413 0.331178 0.337029 0.345882 0.353627 0.355327 0.367571 0.381503 0.397494 0.403507 0.430507 0.439284 0.448767 0.458757 0.464763 0.478458 0.491179 0.500348 0.521085 0.530669 0.564928 0.583379 0.597308 0.599775 0.611054 0.617525 0.621796 0.629366 0.641222 0.658097 0.684958 0.698537 0.710171 0.727737 0.737477 0.753170 0.772381 0.783613 0.805837 0.823696 0.832298 0.839520 0.862423 0.902240 0.911740 0.939373 0.955223 0.974574 1.002146 1.015736 1.032670 1.045060 1.058647 1.076101 1.097816 1.109374 1.176383 1.242827 1.264391 1.326504 1.352496 1.607065 1.705513 5.818725 5.826357 5.838878 5.846198 5.854655 5.864459 5.875252 5.891517 5.934715 8.736532 8.835912 8.893276 22.177183 22.322851 22.482975 22.491418 22.572098 22.572924 22.577828 22.628488 22.637189 22.736320 31.447682 31.460637 41.474201 41.499596 217.636793 217.749002 217.810624 137.016790 137.016779 137.016826 29.114926 29.116346 22.047905 22.047863 15.958398 15.955119 15.954985 15.954590 15.954448 15.953965 15.953375 15.947602 15.947467 15.954540 21.398581 21.398614 21.398617 20.478526 20.478651 20.478462 20.498075 20.498986 20.498124 20.498435 20.498816 20.498779 2.493131 2.784637 1.868917 2.209721 2.252432 2.390852 2.719109 2.532791 2.122061 1.917266 2.069656 1.811814 1.924227 1.951604 1.905924 1.361368 1.846858 1.694919 1.958683 2.178608 1.534021 1.799789 1.540967 2.087878 1.423929 1.679380 1.453278 1.552398 1.746770 1.893358 1.866516 1.788866 2.015437 1.888171 1.817089 2.211619 2.390420 2.413081 2.090837 2.529575 2.204465 1.966998 2.062849 1.758316 1.790718 2.753186 2.259658 2.472721 2.498457 1.943971 1.965044 2.907308 2.071802 2.600648 2.084854 1.783303 1.774680 1.753726 1.580720 1.305544 2.259644 1.285339 1.736933 1.776706 1.370546 1.270651 1.354243 1.275391 1.531691 1.593479 1.518546 1.839179 1.370772 1.625375 1.615600 1.857035 2.267248 1.450731 2.222805 2.554617 1.717210 1.740388 2.537074 1.580388 1.920484 1.726497 1.849303 1.627112 1.443994 1.652039 2.174314 1.970094 2.269005 2.548020 3.150754 2.331579 2.986495 2.659489 2.115384 2.151263 2.515366 2.433199 2.277720 2.182794 2.711816 2.907991 2.652548 2.703508 2.770429 3.007530 2.831747 2.699813 2.651199 2.698699 2.740021 2.936950 2.794549 2.898939 3.440148 4.014167 3.197039 2.848878 2.911395 2.969898 2.958914 2.958123 2.866089 3.088931 3.212494 3.042697 2.905102 2.751451 3.077248 3.621890 3.197186 3.829598 3.842459 3.124286 4.104882 4.036721 5.164945 5.401775 16.515186 16.518930 16.511804 16.575733 16.513263 16.577747 16.572805 16.507536 16.502340 34.852389 34.908529 34.929757 57.410374 57.405340 57.414692 57.410656 57.407922 57.404030 57.394326 57.393019 57.394780 57.384987 80.059409 80.057664 105.844052 105.844244 561.901251 562.023673 562.091170 2.014973723829D+03 PT2376.900S 2017-07-25T14:56:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O N N C C C C C C C C C C H H H 0.100236 0.134199 0.126642 -0.231918 -0.172913 0.048647 0.061196 0.418814 0.543179 -0.383701 -0.772903 0.872326 -0.493735 0.247953 -0.255669 -0.751069 -0.268055 0.263751 0.257657 0.255362 0.00000 -14.05342 -14.05236 -10.07993 -10.04867 -10.04199 -10.04070 -10.03240 -10.01636 -10.01279 -9.98649 -9.98470 -9.94093 -9.23807 -9.23661 -9.23590 -7.06458 -7.06304 -7.06251 -7.05008 -7.04892 -7.04857 -7.04764 -7.04760 -7.04693 -1.06114 -0.99584 -0.90149 -0.87410 -0.86876 -0.85612 -0.83140 -0.80673 -0.76897 -0.73504 -0.72152 -0.65603 -0.63687 -0.58262 -0.56851 -0.53755 -0.50404 -0.48064 -0.46920 -0.45346 -0.45041 -0.44746 -0.43578 -0.41951 -0.39686 -0.39222 -0.38677 -0.37164 -0.36293 -0.34120 -0.33899 -0.33887 -0.33479 -0.33435 -0.33160 -0.32699 -0.31796 -0.31429 -0.31030 -0.30164 -0.28379 -0.26963 -0.26520 -0.13842 -0.12314 -0.09949 -0.09203 -0.06432 -0.05350 -0.04550 -0.04241 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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 H 1S 2S 19 H 1S 2S 20 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74386 1.22398 0.97525 1.00916 1.09961 0.92079 1.79935 1.78500 1.80252 0.22711 0.22852 0.22731 0.88572 0.69977 0.92061 0.84108 0.59495 0.94515 0.74387 1.22396 0.97541 1.00881 1.10430 0.91630 1.79981 1.78471 1.80222 0.22678 0.22842 0.22715 0.89433 0.69729 0.91855 0.83206 0.58348 0.93072 0.74386 1.22396 0.97537 1.00896 1.10359 0.91630 1.79633 1.78831 1.80211 0.22725 0.22807 0.22727 0.84824 0.74402 0.91593 0.77568 0.64108 0.93453 1.13238 0.85928 0.94816 0.90838 0.98036 1.29126 1.15540 0.17681 0.45821 0.36933 1.13257 0.85909 0.98376 0.85144 1.27985 1.00841 1.08172 0.38369 0.35778 0.23066 1.16050 0.82955 0.95915 0.77644 0.89941 0.97259 0.81372 0.18390 0.16909 0.21550 1.16050 0.82953 0.96043 0.77748 1.06286 0.80673 0.81290 0.14831 0.19553 0.21186 1.17439 0.81384 0.76972 0.30192 0.78007 0.93419 0.82402 -0.02525 -0.13696 0.16647 1.17424 0.81395 0.75284 0.36572 0.90359 0.88919 0.85708 -0.30741 -0.14902 0.20315 1.17436 0.81392 0.73325 0.70450 0.90135 0.81459 0.85969 0.06820 -0.00291 0.24699 1.17444 0.81372 0.73468 0.82606 0.90794 0.81349 0.82097 0.29941 0.03613 0.25094 1.17424 0.81397 0.75130 0.35005 0.88178 0.90379 0.85877 -0.06564 -0.65463 0.19061 1.17443 0.81380 0.73643 0.75846 0.88511 0.83431 0.82700 0.15332 0.00830 0.23920 1.17479 0.81394 0.82050 0.24606 0.87996 0.70490 0.80724 0.06561 0.14557 0.06613 1.17453 0.81369 0.77932 0.31035 0.85247 0.89170 0.80135 0.22162 0.17959 0.20501 1.17415 0.81433 0.72789 0.71992 0.85106 0.95030 0.95322 0.12716 0.21004 0.20634 1.17452 0.81369 0.77865 0.29832 0.94154 0.80432 0.80366 0.13184 0.29109 0.20936 0.49904 0.22949 0.50352 0.23974 0.50023 0.23688 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O N N C C C C C C C C C C H H H 0.070270 0.101822 0.099114 -0.279573 -0.168959 0.020159 0.033861 0.397596 0.496661 -0.313930 -0.677787 0.795752 -0.430358 0.275301 -0.229617 -0.734413 -0.247000 0.271467 0.256740 0.262893 0.00000 -1.47599259e+00 9.98336684e-01 5.53971220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7516 2.5375 1.4081 4.7430 -120.1529 -123.0335 -120.6641 -6.7650 -1.0004 2.6537 1.1306 -1.7500 0.6194 -6.7650 -1.0004 2.6537 -257.8803 -17.2616 8.3511 6.9037 11.3298 11.0999 -7.9790 -24.7597 -2.9699 -7.2345 -4127.1016 -2720.9655 -286.6782 18.7416 5.6310 -46.0700 32.5332 -57.2037 19.3559 -1098.2697 -731.5589 -494.6293 15.6594 -10.8612 28.7198 0 -2021.8714852 5.144E-9 5.127E-5 0.8405985,-1.3011,0.4605015,-5.029599,-0.7437887,1.9729297 C01 [X(C10H3Cl3N2O2)] -1.4759926 0.9983367 0.5539712 @ -0.000029778 -0.000026054 -0.000030872 0.000055001 -0.000102435 0.000005601 0.000011509 0.000019428 -0.000019201 -0.000050502 0.000010273 -0.000031419 -0.000011662 -0.000038631 -0.000002640 0.000042745 0.000048820 0.000015658 -0.000065486 0.000009660 0.000074574 -0.000019131 -0.000000482 0.000007912 0.000081716 -0.000058387 -0.000018420 0.000002811 0.000021912 0.000004040 -0.000097168 0.000167803 0.000019820 0.000074063 -0.000041872 0.000052094 -0.000024996 -0.000007804 0.000002024 0.000079609 0.000113175 0.000067260 -0.000050726 -0.000046262 0.000015528 -0.000016991 -0.000073499 0.000003628 0.000050232 0.000005782 -0.000151376 -0.000020239 -0.000001483 0.000004487 -0.000013509 -0.000014755 -0.000002395 0.000002503 0.000014812 -0.000016303 286.47819999999984 AuxInfo=1/0/N:16,17,15,14,12,9,11,13,10,8,2,3,1,7,6,5,4/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:20ClClClOO1N1N1C3C3C3C3C3C3C3C2CC2HHH/rB:;;;;;;s4;s8;s1s8;s2s9;s11;s3s10s12;s4s5;s6s9;s14;s7s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000100538 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H3Cl3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.47819999999984 0 1 AuxInfo=1/0/N:16,17,15,14,12,9,11,13,10,8,2,3,1,7,6,5,4/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:20ClClClOO1N1N1C3C3C3C3C3C3C3C2CC2HHH/rB:;;;;;;s4;s8;s1s8;s2s9;s11;s3s10s12;s4s5;s6s9;s14;s7s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1106.inp" -scrdir="/scratch/" chk=000100538-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000381 0.000083 0.101719 0.018332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.622828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.2792852903 200 456 200 72 72 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.47819999999984 AuxInfo=1/0/N:16,17,15,14,12,9,11,13,10,8,2,3,1,7,6,5,4/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:20ClClClOO1N1N1C3C3C3C3C3C3C3C2CC2HHH/rB:;;;;;;s4;s8;s1s8;s2s9;s11;s3s10s12;s4s5;s6s9;s14;s7s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.415924 0.000000 3.249251 5.545089 0.000000 3.027720 5.194768 5.231353 0.000000 3.551406 6.063299 5.685367 2.356375 0.000000 6.240379 3.777204 7.257679 3.501072 4.545667 0.000000 6.329663 3.711598 3.692628 6.867687 7.467455 7.078873 0.000000 2.768669 4.098061 4.096741 1.399711 2.794269 3.533510 5.470189 0.000000 4.104966 2.777436 4.629886 2.420944 3.622742 2.629016 4.928945 1.423587 0.000000 1.793040 4.623294 2.784945 2.448487 3.336269 4.894520 4.923053 1.412420 2.465306 0.000000 4.621685 1.794320 4.091851 3.710535 4.662125 3.599770 3.571113 2.444742 1.416100 2.828976 0.000000 4.128401 2.780911 2.775390 4.238408 5.022740 4.952152 2.629674 2.840526 2.471737 2.466829 1.419613 0.000000 2.798626 4.101949 1.791410 3.727801 4.441572 5.466317 3.573425 2.440503 2.838560 1.410216 2.447270 1.426487 0.000000 3.419153 6.098090 5.912144 1.463324 1.233916 4.107110 7.741365 2.468011 3.417178 3.263952 4.670588 5.154780 4.557757 0.000000 5.223863 3.079672 6.064123 2.778140 3.952978 1.194604 6.046143 2.462118 1.434626 3.763465 2.495821 3.795509 4.272716 3.592543 0.000000 4.374893 7.304428 7.202591 2.403869 2.482981 4.706620 9.144092 3.722591 4.617497 4.541206 5.964938 6.527382 5.903250 1.501536 4.495555 0.000000 5.280561 3.053621 3.036130 5.673204 6.338728 6.064861 1.194611 4.275579 3.784521 3.777938 2.482770 1.435065 2.484960 6.562175 4.978580 7.954360 0.000000 5.157691 7.162649 7.805512 2.655009 3.167295 4.120102 9.396870 3.990877 4.609548 5.047743 6.017758 6.784504 6.354262 2.142906 4.164089 1.103900 8.208935 0.000000 4.987887 8.079620 7.846305 3.363767 2.669816 5.454237 9.870971 4.577442 5.456587 5.299399 6.765410 7.293170 6.636159 2.139395 5.312162 1.098862 8.696169 1.802785 0.000000 4.098189 7.785854 7.142678 2.629066 3.194040 5.365692 9.375614 3.962147 5.029756 4.580440 6.337780 6.762399 5.987256 2.146242 5.065204 1.103245 8.187015 1.777423 1.805801 0.000000 C10H3Cl3N2O2 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 0 286.47819999999984 AuxInfo=1/0/N:16,17,15,14,12,9,11,13,10,8,2,3,1,7,6,5,4/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:20ClClClOO1N1N1C3C3C3C3C3C3C3C2CC2HHH/rB:;;;;;;s4;s8;s1s8;s2s9;s11;s3s10s12;s4s5;s6s9;s14;s7s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.4267843 0.3082238 0.1880865 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= 7260 NPrTT= 36409 LenC2= 6172 LenP2D= 19733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.81D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2021.60046916165 -2021.30447485507 0.295994306586 -2021.72089825779 -0.416423402729 -2021.72582119274 -0.004922934941 -2021.85967001314 -0.133848820405 -2021.86874091450 -0.009070901363 -2021.87075617121 -0.002015256702 -2021.87117307293 -0.000416901722 -2021.87129525280 -0.000122179874 -2021.87129639406 -0.000001141256 -2021.87145381589 -0.000157421830 -2021.87145406609 -0.000000250202 -2021.87145362471 0.000000441382 -2021.87145429825 -0.000000673541 -2021.87145435326 -0.000000055008 -2021.87145435728 -0.000000004020 -2021.87145435768 -0.000000000400 -2021.87145435777 -0.000000000095 -2021.87145435778 -0.000000000012 -2021.87145435780 -0.000000000018 -2021.87145436 20 2.014973759475e+03 -7.695234767910e+03 2.198110268787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216560. IVT= 141310 IEndB= 141310 NGot= 939524096 MDV= 737367737 LenX= 737367737 LenY= 737327296 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= 20100 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206081661. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.46D-14 1.59D-09 XBig12= 5.14D+02 1.23D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.46D-14 1.59D-09 XBig12= 2.69D+02 3.02D+00. 60 vectors produced by pass 2 Test12= 1.46D-14 1.59D-09 XBig12= 3.10D+00 2.09D-01. 60 vectors produced by pass 3 Test12= 1.46D-14 1.59D-09 XBig12= 9.28D-03 1.13D-02. 57 vectors produced by pass 4 Test12= 1.46D-14 1.59D-09 XBig12= 9.00D-06 5.47D-04. 25 vectors produced by pass 5 Test12= 1.46D-14 1.59D-09 XBig12= 3.28D-09 5.25D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.59D-09 XBig12= 7.05D-13 6.66D-08. 2 vectors produced by pass 7 Test12= 1.46D-14 1.59D-09 XBig12= 1.22D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.540 -8.789 193.298 9.797 -2.835 74.451 421.939 -32.417 404.679 35.626 -11.633 137.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.900S 2017-07-25T15:01:29.000+02:00 -100.75934 -100.75793 -100.75720 -18.85733 -18.81319 -14.05343 -14.05236 -10.07991 -10.04867 -10.04199 -10.04071 -10.03240 -10.01636 -10.01280 -9.98650 -9.98470 -9.94093 -9.23805 -9.23663 -9.23589 -7.06456 -7.06306 -7.06251 -7.05006 -7.04890 -7.04859 -7.04764 -7.04762 -7.04692 -1.06113 -0.99584 -0.90149 -0.87410 -0.86876 -0.85612 -0.83140 -0.80673 -0.76897 -0.73504 -0.72152 -0.65603 -0.63688 -0.58262 -0.56851 -0.53755 -0.50404 -0.48064 -0.46920 -0.45346 -0.45040 -0.44746 -0.43578 -0.41951 -0.39686 -0.39222 -0.38677 -0.37163 -0.36293 -0.34121 -0.33899 -0.33887 -0.33479 -0.33435 -0.33160 -0.32699 -0.31795 -0.31428 -0.31029 -0.30164 -0.28378 -0.26962 -0.26520 -0.13842 -0.12314 -0.09949 -0.09202 -0.06432 -0.05350 -0.04550 -0.04241 -0.01615 0.02217 0.03715 0.07155 0.07786 0.08904 0.09414 0.10858 0.12885 0.14489 0.14648 0.16734 0.18302 0.19592 0.21102 0.21846 0.22213 0.22619 0.23925 0.24389 0.24773 0.25691 0.27398 0.27767 0.28885 0.29439 0.30551 0.31607 0.32242 0.33116 0.33702 0.34590 0.35362 0.35532 0.36755 0.38151 0.39747 0.40350 0.43049 0.43925 0.44876 0.45874 0.46476 0.47846 0.49120 0.50036 0.52108 0.53067 0.56493 0.58336 0.59732 0.59978 0.61106 0.61761 0.62181 0.62936 0.64119 0.65811 0.68495 0.69852 0.71019 0.72771 0.73754 0.75309 0.77237 0.78361 0.80583 0.82371 0.83228 0.83950 0.86239 0.90223 0.91171 0.93939 0.95521 0.97458 1.00214 1.01574 1.03266 1.04507 1.05866 1.07615 1.09785 1.10940 1.17639 1.24284 1.26442 1.32649 1.35249 1.60708 1.70551 5.81876 5.82638 5.83886 5.84622 5.85468 5.86445 5.87526 5.89148 5.93473 8.73655 8.83587 8.89329 22.17718 22.32286 22.48297 22.49141 22.57209 22.57292 22.57783 22.62849 22.63719 22.73632 31.44767 31.46063 41.47422 41.49960 217.63681 217.74898 217.81064 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 Cl Cl Cl O O N N C C C C C C C C C C H H H 0.070381 0.101769 0.099181 -0.279661 -0.169059 0.020234 0.033859 0.397602 0.496530 -0.314208 -0.677555 0.795820 -0.430453 0.275560 -0.229679 -0.734385 -0.247010 0.271461 0.256740 0.262874 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 Cl Cl Cl O O N N C C C C C C C C C C 0.070381 0.101769 0.099181 -0.279661 -0.169059 0.020234 0.033859 0.397602 0.496530 -0.314208 -0.677555 0.795820 -0.430453 0.275560 -0.229679 0.056690 -0.247010 0.00000 -1.59184483e+00 -7.73836295e-01 -5.91529727e-01 2.19539815e+02 -8.78888674e+00 1.93298165e+02 9.79697659e+00 -2.83491858e+00 7.44513880e+01 -2.7645 -0.5211 -0.0003 0.0013 0.0016 6.3202 28.6341 48.0868 52.6329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5736 48.0831 52.6256 66.6857 78.1904 85.4419 103.4944 121.6456 136.7503 172.9066 189.7456 199.3320 266.0226 275.1251 282.8170 315.4941 319.7384 341.1113 409.8945 422.4553 465.9683 468.4191 474.4850 488.4878 537.1875 598.8621 646.7551 678.6088 702.6984 717.4170 740.1127 829.9048 853.8328 898.4572 975.6738 994.2057 1040.9337 1127.2676 1164.1424 1275.4872 1339.2994 1364.8781 1385.7264 1391.7260 1448.1485 1450.6102 1524.9006 1564.7614 1721.8441 2194.4891 2195.9094 3013.0429 3101.1697 3150.9691 11.1383 7.6050 2.2094 17.4529 16.8475 1.3254 13.5624 14.0110 16.1764 14.1401 17.0632 28.2534 12.5770 12.5420 4.3959 18.5040 12.6273 19.3178 12.5009 14.1517 7.6457 12.0859 12.2679 7.0256 3.2106 9.9570 10.4307 8.5023 12.8734 11.6885 10.0867 11.7872 11.5655 12.2989 2.5050 11.8468 1.6363 2.9190 7.3802 12.0969 11.9935 12.0038 1.4712 4.5973 1.0458 1.0532 11.9543 12.0040 10.8509 12.6289 12.6261 1.0369 1.0971 1.1015 0.0054 0.0104 0.0036 0.0457 0.0607 0.0057 0.0856 0.1222 0.1782 0.2491 0.3620 0.6614 0.5244 0.5593 0.2072 1.0852 0.7606 1.3243 1.2375 1.4881 0.9781 1.5624 1.6273 0.9877 0.5459 2.1039 2.5706 2.3069 3.7452 3.5445 3.2553 4.7832 4.9678 5.8494 1.4050 6.8993 1.0446 2.1854 5.8929 11.5952 12.6751 13.1752 1.6645 5.2464 1.2921 1.3057 16.3779 17.3170 18.9540 35.8330 35.8715 5.5463 6.2164 6.4435 0.1604 0.4741 4.1820 0.7423 2.8130 0.3188 0.4641 2.8821 1.1467 1.4917 0.7796 0.1585 0.2299 1.2608 2.9248 1.1390 0.7395 1.1826 0.2433 2.4519 8.2301 1.5767 0.4717 8.0186 2.1254 3.4153 9.0169 47.3015 64.2375 18.2419 41.2786 124.7359 8.4324 57.5686 165.9380 90.7244 6.9027 369.9279 66.9105 58.4008 6.4405 88.1532 145.7410 36.4421 18.7946 25.5360 13.6103 67.8219 162.1360 6.4847 2.4797 0.1803 1.3408 6.2195 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 0.06 -0.11 -0.04 -0.10 -0.01 0.11 0.09 -0.03 -0.08 -0.01 -0.18 -0.07 0.08 0.57 0.08 -0.14 -0.14 0.00 -0.01 0.05 0.05 0.00 -0.11 -0.06 -0.04 -0.09 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