Gaussian 09 GINC-KIMIK2102 CBGUSER 000031975 EM64L-G09RevD.01 1-May-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 359.35516999999993 0 1 AuxInfo=1/0/N:10,9,14,12,11,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19IClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s2s9;s3s10s11;s5s6;s4s13;s9;s6;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3314.inp" -scrdir="/scratch/" chk=000031975.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 34.9688527 34.9688527 34.9688527 15.9949146 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 5 3 3 3 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 13 14 14 8 11 12 14 13 7 13 16 8 9 10 11 15 12 17 12 14 18 19 2.0963 1.7289 1.729 1.7705 1.2283 1.3986 1.3995 1.0176 1.3948 1.395 1.3949 1.3949 1.0793 1.3948 1.0882 1.3949 1.5106 1.0933 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 6 6 8 1 1 7 7 7 11 8 8 12 2 2 9 3 3 10 5 5 6 4 4 4 13 13 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 16 16 8 9 9 7 10 10 11 15 15 12 17 17 9 12 12 10 11 11 6 14 14 13 18 19 18 19 19 128.0317 114.8913 117.0769 121.979 118.0237 119.9973 122.1492 117.8488 120.002 120.0047 124.2705 115.7247 119.9987 120.4014 119.5999 117.8408 122.1702 119.9891 117.8733 122.1184 120.0083 126.9911 120.4359 112.5641 107.7643 109.1277 109.2011 111.7682 109.8776 109.0603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 16 7 7 16 16 6 6 9 9 6 6 8 8 1 1 7 7 7 7 15 15 8 8 17 17 2 2 9 9 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 8 9 5 14 5 14 1 10 1 10 11 15 11 15 12 17 12 17 2 12 2 12 3 11 3 11 3 10 3 10 4 18 19 4 18 19 -179.9966 0.0077 0.0928 -179.9029 -1.098 179.9934 178.811 -0.0977 -0.0449 179.9855 179.9508 -0.0189 -179.9995 -0.1257 0.0047 179.8785 -179.9517 0.0289 0.0193 179.9998 179.9972 0.009 0.113 -179.8752 179.99 -0.0055 0.0094 -179.9862 0.0083 -179.9963 179.996 -0.0086 -88.8366 151.2669 30.0491 90.1525 -29.7441 -150.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 5565 NPrTT= 26626 LenC2= 4850 LenP2D= 15622. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 3.53D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.01626 0.01661 0.01950 0.02042 0.02151 0.02155 0.02156 0.02157 0.02157 0.02157 0.02170 0.02266 0.03020 0.05965 0.07024 0.14113 0.14550 0.15473 0.15935 0.16004 0.16688 0.19653 0.22285 0.23146 0.23515 0.24043 0.24739 0.24994 0.25003 0.25101 0.25490 0.28754 0.30216 0.32620 0.34425 0.34626 0.35066 0.36181 0.37442 0.42323 0.42842 0.44211 0.44780 0.46278 0.46377 0.46825 0.48457 0.53223 0.64680 0.89256 RFO step: Lambda=-1.26329929D-07. 1 2 0.00084872 0.00000054 0.00000051 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 4.06926 3.41386 3.41333 3.57602 2.39646 2.67657 2.61115 1.94822 2.69677 2.68709 2.66007 2.65405 2.06366 2.66503 2.06411 2.66396 2.89356 2.07828 2.07832 2.23008 2.03293 2.02018 2.09542 2.12361 2.06416 2.11853 2.05453 2.11013 2.10232 2.07369 2.10717 2.09543 2.10648 2.08127 2.06208 2.11283 2.10827 2.06846 2.12867 2.08606 2.20013 2.03292 2.05014 2.01979 1.85284 1.85322 1.90744 1.90763 1.92089 -3.13943 0.00216 0.00130 -3.14030 -0.00186 3.13796 3.14059 -0.00278 0.00004 -3.14142 -3.14154 0.00018 3.14132 -0.00090 -0.00028 3.14069 3.14150 0.00018 -0.00022 -3.14154 -3.14144 0.00042 0.00079 -3.14053 -3.14054 0.00036 0.00078 -3.14151 -0.00090 3.14141 3.14041 -0.00046 -3.13606 1.05743 -1.04572 0.00714 -2.08256 2.09747 0.00001 -0.00002 -0.00002 0.00004 -0.00005 -0.00002 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00009 0.00004 0.00005 -0.00002 0.00005 0.00000 -0.00005 -0.00007 0.00007 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00006 0.00007 -0.00013 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00006 -0.00005 -0.00008 -0.00004 0.00007 0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00009 -0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00023 -0.00022 -0.00025 -0.00003 0.00008 0.00001 0.00012 0.00008 -0.00027 -0.00025 -0.00012 -0.00011 0.00005 0.00008 -0.00010 -0.00006 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00012 0.00008 -0.00010 -0.00015 0.00005 -0.00013 0.00002 -0.00004 -0.00006 0.00017 -0.00005 -0.00009 0.00010 0.00003 -0.00001 -0.00006 -0.00003 0.00004 0.00006 0.00003 0.00004 0.00017 0.00023 0.00014 -0.00008 0.00001 0.00015 -0.00016 -0.00016 0.00017 -0.00001 -0.00016 0.00011 0.00005 0.00002 0.00004 -0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00010 -0.00002 -0.00009 0.00009 0.00008 -0.00017 0.00006 -0.00007 -0.00008 0.00000 0.00004 0.00005 -0.00034 -0.00076 -0.00012 -0.00055 0.00044 0.00030 0.00022 0.00008 -0.00034 -0.00058 0.00008 -0.00017 0.00053 0.00067 0.00011 0.00025 -0.00011 -0.00006 0.00013 0.00018 -0.00018 -0.00001 -0.00032 -0.00015 0.00008 -0.00002 0.00003 -0.00008 0.00003 0.00014 -0.00014 -0.00003 -0.00109 -0.00104 -0.00113 -0.00097 -0.00092 -0.00101 0.00003 -0.00008 -0.00012 0.00012 -0.00013 -0.00012 0.00016 0.00003 -0.00004 -0.00004 -0.00001 0.00006 0.00005 0.00005 0.00004 0.00015 0.00014 0.00013 -0.00008 0.00000 0.00020 -0.00020 -0.00013 0.00015 -0.00002 -0.00013 0.00007 0.00006 0.00001 0.00009 -0.00010 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00008 0.00001 -0.00009 0.00008 0.00031 -0.00039 -0.00020 -0.00009 0.00000 0.00001 0.00017 0.00013 -0.00060 -0.00102 -0.00024 -0.00066 0.00048 0.00038 0.00012 0.00002 -0.00033 -0.00055 0.00007 -0.00015 0.00051 0.00070 0.00011 0.00029 -0.00010 -0.00005 0.00011 0.00017 -0.00018 -0.00002 -0.00037 -0.00021 0.00007 -0.00003 0.00001 -0.00008 0.00005 0.00014 -0.00011 -0.00002 -0.00121 -0.00096 -0.00123 -0.00112 -0.00087 -0.00113 4.06929 3.41378 3.41321 3.57615 2.39633 2.67644 2.61131 1.94825 2.69673 2.68705 2.66005 2.65410 2.06371 2.66508 2.06415 2.66411 2.89370 2.07841 2.07824 2.23008 2.03313 2.01998 2.09529 2.12375 2.06414 2.11840 2.05460 2.11019 2.10233 2.07377 2.10708 2.09545 2.10644 2.08129 2.06210 2.11280 2.10829 2.06854 2.12868 2.08597 2.20020 2.03323 2.04975 2.01959 1.85274 1.85322 1.90745 1.90779 1.92102 -3.14003 0.00114 0.00106 -3.14095 -0.00138 3.13834 3.14071 -0.00276 -0.00028 3.14122 -3.14147 0.00003 -3.14135 -0.00020 -0.00017 3.14098 3.14139 0.00013 -0.00011 -3.14138 3.14156 0.00040 0.00042 -3.14074 -3.14047 0.00033 0.00080 -3.14158 -0.00085 3.14156 3.14030 -0.00048 -3.13727 1.05647 -1.04694 0.00602 -2.08343 2.09634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000030 0.004087 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406099e-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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 13 14 14 8 11 12 14 13 7 13 16 8 9 10 11 15 12 17 12 14 18 19 2.1534 1.8065 1.8063 1.8923 1.2682 1.4164 1.3818 1.031 1.4271 1.4219 1.4076 1.4045 1.092 1.4103 1.0923 1.4097 1.5312 1.0998 1.0998 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 7 7 13 6 6 8 1 1 7 7 7 11 8 8 12 2 2 9 3 3 10 5 5 6 4 4 4 13 13 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 16 16 8 9 9 7 10 10 11 15 15 12 17 17 9 12 12 10 11 11 6 14 14 13 18 19 18 19 19 127.774 116.4782 115.7478 120.0589 121.6737 118.2675 121.3828 117.7157 120.9015 120.4542 118.8136 120.7322 120.0594 120.6925 119.2482 118.1484 121.0564 120.7952 118.514 121.9637 119.5222 126.058 116.4776 117.4643 115.7253 106.1596 106.1817 109.2882 109.299 110.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 16 16 7 7 16 16 6 6 9 9 6 6 8 8 1 1 7 7 7 7 15 15 8 8 17 17 2 2 9 9 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 8 9 5 14 5 14 1 10 1 10 11 15 11 15 12 17 12 17 2 12 2 12 3 11 3 11 3 10 3 10 4 18 19 4 18 -179.8761 0.1236 0.0745 -179.9258 -0.1066 179.7919 179.9425 -0.159 0.0026 180.0101 -179.9972 0.0104 -180.0157 -0.0516 -0.016 179.9481 179.9945 0.0102 -0.0128 -179.9971 180.0086 0.0243 0.0452 -179.9391 -179.9397 0.0205 0.0448 -179.995 -0.0514 179.9898 179.9324 -0.0264 -179.6828 60.5866 -59.9153 0.4089 -119.3217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.35516999999993 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.03706 0.97625 1.01989 0.75501 1.06721 0.73857 0.34968 0.84667 0.02473 0.00820 0.02568 0.74383 1.22402 0.97467 1.00942 1.09323 0.91766 1.80122 1.78501 1.80225 0.22683 0.22824 0.22746 0.91098 0.70375 0.91608 0.87138 0.56461 0.95174 0.74382 1.22403 0.97457 1.00965 1.09188 0.91913 1.78236 1.80392 1.80227 0.22844 0.22668 0.22749 0.67027 0.94473 0.91603 0.51076 0.93164 0.95230 0.74383 1.22404 0.97387 1.01193 1.08712 0.91733 1.80033 1.80344 1.78462 0.22771 0.22721 0.22854 0.89052 0.93312 0.69638 0.91528 0.95269 0.54512 1.13247 0.85921 0.97441 0.84683 1.32316 1.06518 1.01272 0.41808 0.20261 0.36456 1.15911 0.83110 0.82495 0.73827 0.97450 1.00141 1.15910 0.11596 0.15770 0.47875 1.17429 0.81402 0.76724 0.22838 0.83364 0.94994 0.83379 -0.07322 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-28.6015 50.3362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.35516999999993 AuxInfo=1/0/N:10,9,14,12,11,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19IClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s2s9;s3s10s11;s5s6;s4s13;s9;s6;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.769005 0.000000 5.804557 3.297902 0.000000 4.489935 8.219798 8.967353 0.000000 5.665839 4.966311 6.996880 4.071831 0.000000 3.314953 5.236241 6.068846 3.027961 2.362260 0.000000 3.142297 4.099973 4.652836 4.389171 2.997285 1.416377 0.000000 2.153360 4.616246 4.091083 4.992370 4.411022 2.463233 1.427070 0.000000 4.464624 2.762242 4.125303 5.486484 2.875054 2.478527 1.421947 2.445504 0.000000 3.072121 4.113416 2.771909 6.399482 5.382674 3.754913 2.466029 1.407646 2.823755 0.000000 4.962503 1.806538 2.818823 6.784994 4.214714 3.757342 2.453338 2.810020 1.404460 2.436275 0.000000 4.414080 2.806854 1.806257 7.183362 5.307746 4.263197 2.846942 2.441120 2.446848 1.410274 1.409707 0.000000 4.646793 5.554143 7.019669 2.905340 1.268152 1.381761 2.512572 3.779211 3.011721 4.974144 4.414430 5.234536 0.000000 5.243547 7.076116 8.472724 1.892349 2.384176 2.491065 3.857024 4.931812 4.532872 6.245943 5.931095 6.671993 1.531204 0.000000 5.312837 2.889791 4.994184 5.486937 2.123612 2.703434 2.170551 3.433153 1.092041 3.915780 2.175456 3.438907 2.692463 4.198314 0.000000 2.700797 6.136685 6.576356 2.397720 3.233170 1.030952 2.090714 2.609598 3.380522 4.012178 4.542921 4.803357 2.051777 2.572011 3.721936 0.000000 3.120304 4.971704 2.876972 7.040786 6.427052 4.638926 3.458541 2.178112 3.915980 1.092283 3.422478 2.165001 5.928920 7.109189 5.008017 4.719020 0.000000 5.935455 7.461683 9.018396 2.439043 2.694390 3.199519 4.491210 5.597269 5.045163 6.876900 6.431420 7.237948 2.160232 1.099777 4.606979 3.322993 7.754334 0.000000 5.946640 7.463642 9.025923 2.439372 2.690116 3.204802 4.497425 5.606126 5.048721 6.885685 6.435876 7.244906 2.160387 1.099798 4.607614 3.329975 7.764275 1.802434 0.000000 0.3805479 0.2021137 0.1321176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 5565 NPrTT= 26626 LenC2= 4826 LenP2D= 15455. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 4.15D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1828.37237764216 -1828.24106007688 0.131317565279 -1828.48668505427 -0.245624977387 -1828.50461876326 -0.017933708995 -1828.59773944644 -0.093120683180 -1828.60169652218 -0.003957075732 -1828.60302772382 -0.001331201645 -1828.60314764922 -0.000119925401 -1828.60315044290 -0.000002793676 -1828.60315132441 -0.000000881510 -1828.60315136740 -0.000000042995 -1828.60315137834 -0.000000010937 -1828.60315137942 -0.000000001083 -1828.60315137959 -0.000000000166 -1828.60315137959 -0.000000000001 -1828.60315137958 0.000000000010 -1828.60315138 16 1.815707315741e+03 -6.517992826409e+03 1.774862718025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426413. IVT= 112913 IEndB= 112913 NGot= 2818572288 MDV= 2699871676 LenX= 2699871676 LenY= 2699840610 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.73895873e-01 1.42600051e+00 6.73843980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.008338118 0.015799038 0.000729638 0.016114582 -0.032679767 -0.001391339 0.038457408 -0.003375367 -0.003309642 -0.021762458 0.006324714 -0.040579207 0.015107105 -0.045587500 -0.000965574 -0.007157530 0.001159601 0.002595831 -0.021753865 -0.015368486 0.000633749 0.009667364 0.007051995 -0.000756237 0.020790105 -0.012981317 -0.001729647 0.000553136 0.007857197 -0.000006636 -0.012605899 0.019126613 0.001245658 -0.013061181 0.004267785 0.001064895 -0.006777816 0.037874049 0.006198158 0.008186387 0.001669272 0.033164258 -0.012132874 -0.001032048 0.000685600 -0.004712194 0.005790026 -0.000122386 0.002380960 0.001796404 -0.000214685 -0.002433699 0.005762279 0.002224021 -0.000521413 -0.003454487 0.000533544 0.045587500 0.015027220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1828.62741396422 -1828.62744685041 -0.000032886185 -1828.62744610632 0.000000744084 -1828.62744717103 -0.000001064704 -1828.62744720225 -0.000000031225 -1828.62744722029 -0.000000018042 -1828.62744722111 -0.000000000816 -1828.62744722117 -0.000000000063 -1828.62744722119 -0.000000000021 -1828.62744722119 -0.000000000001 -1828.62744722 10 1.814703767759e+03 -6.475589750073e+03 1.754237766362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426413. IVT= 112913 IEndB= 112913 NGot= 2818572288 MDV= 2699871676 LenX= 2699871676 LenY= 2699840610 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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0.400812 0.413247 0.435031 0.449170 0.474905 0.481183 0.482790 0.504871 0.521954 0.550347 0.552859 0.585068 0.608547 0.618193 0.626549 0.643877 0.654043 0.677010 0.696283 0.704803 0.710581 0.727718 0.742792 0.750075 0.776561 0.783283 0.816406 0.846307 0.857006 0.890148 0.904397 0.937039 0.948171 0.986826 0.997572 1.040684 1.050060 1.063802 1.095398 1.121984 1.155566 1.187523 1.241120 1.295008 1.347129 1.416936 1.662826 5.839363 5.841250 5.868249 5.875432 5.880224 5.896592 5.904091 5.908055 5.942351 8.674626 8.741813 8.895441 13.529393 22.228059 22.366631 22.487020 22.546857 22.553143 22.613906 22.660012 22.748933 31.466704 41.510732 217.554717 217.642428 217.809405 137.016865 137.017071 137.016846 29.117258 22.044083 15.957901 15.956779 15.955647 15.955576 15.956109 15.956755 15.954186 15.953180 21.398319 21.398480 21.398295 20.478687 20.480066 20.478632 20.497958 20.498249 20.496712 20.498493 20.497838 20.498330 2.446162 2.100039 1.938541 2.372081 2.708320 2.261580 1.676428 2.105783 1.966547 1.295524 1.702659 1.571123 1.643335 1.618385 1.732429 1.074739 1.524917 1.777080 1.399778 1.108481 1.898014 1.794510 2.200478 1.396430 1.935845 1.358117 1.567116 1.835678 2.299081 2.267957 1.822038 2.140657 2.532488 1.564489 0.698461 2.432193 1.406381 1.699703 1.389792 1.853499 1.499487 2.570695 2.636677 2.046755 2.938303 0.457953 0.233963 0.372904 1.895550 1.467232 1.514695 1.653265 1.287561 1.654544 1.627533 1.485747 1.636220 1.175897 1.757744 1.721915 1.198449 1.256430 1.419957 1.429720 1.274219 1.737905 1.528539 2.007506 1.408182 1.499984 2.244959 1.468417 2.103714 2.444478 1.476071 2.226735 1.982881 2.314365 2.256564 1.572513 2.079551 3.096227 1.583940 2.488067 2.876384 2.711503 2.116207 2.575123 3.006131 2.799270 3.017003 2.796886 2.876795 3.162891 3.165210 2.953704 3.195766 2.696001 1.761111 2.913107 2.697098 2.115758 2.726960 2.962765 2.879869 2.617912 2.915148 2.966079 3.026512 2.951394 2.546775 3.119670 3.227282 2.588419 2.491323 2.977240 2.750473 2.695247 3.651672 2.848831 3.035553 3.294533 3.731017 5.029798 16.524314 16.518861 16.517888 16.514600 16.574475 16.566962 16.578639 16.518558 16.509272 34.786730 34.814916 34.912561 2.964948 57.397509 57.406903 57.388804 57.386378 57.398849 57.382784 57.382163 57.381808 80.071631 105.845559 561.772496 561.869723 562.051977 1.814703767759D+03 PT2812.200S Mon May 1 03:30:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I Cl Cl Cl O N C C C C C C C C H H H H H 0.151039 0.047625 0.040036 0.036906 -0.199229 -0.440841 0.766990 -0.688899 -0.250077 -0.133178 -0.161948 -0.160889 0.284474 -0.790990 0.343923 0.301790 0.277262 0.265599 0.310407 0.00000 -10.04721 -10.00138 -9.99705 -9.99655 -9.99030 -9.98918 -9.95551 -9.94363 -9.20413 -9.20188 -9.20102 -7.03036 -7.02755 -7.02726 -7.01601 -7.01544 -7.01451 -7.01339 -7.01297 -7.01224 -0.99175 -0.90467 -0.85083 -0.80487 -0.79569 -0.78626 -0.72111 -0.71066 -0.67298 -0.65605 -0.61469 -0.58008 -0.55732 -0.51576 -0.47099 -0.45944 -0.45894 -0.45437 -0.42378 -0.40758 -0.40592 -0.40037 -0.38153 -0.37653 -0.37645 -0.34975 -0.33459 -0.31647 -0.30009 -0.29596 -0.29233 -0.28200 -0.27712 -0.26911 -0.26847 -0.24310 -0.24293 -0.22436 -0.09983 -0.09022 -0.07837 -0.06100 -0.05332 -0.03672 0.00267 0.02674 0.03319 0.03529 0.06671 0.06814 0.08355 0.11156 0.12923 0.14530 0.15691 0.15804 0.16673 0.19055 0.20311 0.20442 0.23728 0.24973 0.25469 0.26074 0.28163 0.28990 0.30957 0.32185 0.32588 0.33276 0.33701 0.34091 0.35093 0.36466 0.37278 0.37701 0.38653 0.40081 0.41325 0.43503 0.44917 0.47490 0.48118 0.48279 0.50487 0.52195 0.55035 0.55286 0.58507 0.60855 0.61819 0.62655 0.64388 0.65404 0.67701 0.69628 0.70480 0.71058 0.72772 0.74279 0.75007 0.77656 0.78328 0.81641 0.84631 0.85701 0.89015 0.90440 0.93704 0.94817 0.98683 0.99757 1.04068 1.05006 1.06380 1.09540 1.12198 1.15557 1.18752 1.24112 1.29501 1.34713 1.41694 1.66283 5.83936 5.84125 5.86825 5.87543 5.88022 5.89659 5.90409 5.90806 5.94235 8.67463 8.74181 8.89544 13.52939 22.22806 22.36663 22.48702 22.54686 22.55314 22.61391 22.66001 22.74893 31.46670 41.51073 217.55472 217.64243 217.80940 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 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 -100.72526 -100.72329 -100.72212 -18.77764 -14.07793 -10.04721 -10.00138 -9.99705 -9.99655 -9.99030 -9.98918 -9.95551 -9.94363 -9.20413 -9.20188 -9.20102 -7.03036 -7.02755 -7.02726 -7.01601 -7.01544 -7.01451 -7.01339 -7.01297 -7.01224 -0.99175 -0.90467 -0.85083 -0.80487 -0.79569 -0.78626 -0.72111 -0.71066 -0.67298 -0.65605 -0.61469 -0.58008 -0.55732 -0.51576 -0.47099 -0.45944 -0.45894 -0.45437 -0.42378 -0.40758 -0.40592 -0.40037 -0.38153 -0.37653 -0.37645 -0.34975 -0.33459 -0.31647 -0.30009 -0.29596 -0.29233 -0.28200 -0.27712 -0.26911 -0.26847 -0.24310 -0.24293 -0.22436 -0.09983 -0.09022 -0.07837 -0.06100 -0.05332 -0.03672 0.00267 0.02674 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.03872 0.97175 1.00958 0.76025 1.05981 0.72694 0.38727 0.84016 0.02531 0.00785 0.02603 0.74384 1.22400 0.97492 1.00973 1.09455 0.92175 1.79987 1.78526 1.80210 0.22723 0.22863 0.22769 0.89029 0.70152 0.91157 0.87276 0.61810 0.95837 0.74384 1.22400 0.97488 1.00985 1.09423 0.92166 1.78092 1.80379 1.80253 0.22896 0.22693 0.22765 0.64636 0.94008 0.91708 0.53800 0.94660 0.96464 0.74384 1.22402 0.97433 1.01153 1.08722 0.92412 1.80114 1.78311 1.80288 0.22771 0.22905 0.22771 0.89878 0.67109 0.92075 0.96551 0.58593 0.97249 1.13254 0.85915 0.97595 0.86798 1.29182 1.04015 1.03846 0.42855 0.22670 0.38098 1.15912 0.83111 0.82525 0.73529 0.96586 1.02177 1.14016 0.13040 0.17325 0.45757 1.17436 0.81409 0.76415 0.28700 0.81859 0.92987 0.83097 -0.07561 -0.41540 0.16096 1.17448 0.81395 0.73297 0.76970 0.90423 0.78906 0.84334 0.30173 0.03282 0.29298 1.17432 0.81401 0.75166 0.54225 0.91040 0.93657 0.78702 -0.02589 0.15906 0.21717 1.17437 0.81404 0.75632 0.50196 0.90753 0.92654 0.78691 -0.00484 0.06632 0.20198 1.17443 0.81392 0.73880 0.70098 0.91808 0.79706 0.83704 -0.03421 -0.08886 0.23323 1.17443 0.81396 0.74098 0.67069 0.76974 0.93083 0.85394 -0.04101 -0.02118 0.23381 1.17453 0.81419 0.79388 0.22267 0.89361 0.84651 0.74661 0.02722 0.06456 0.15234 1.17445 0.81401 0.73377 0.84262 0.90427 0.71056 0.98730 0.16179 0.08343 0.26352 0.49663 0.16138 0.47483 0.20889 0.50830 0.21316 0.50335 0.19430 0.50331 0.19431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I Cl Cl Cl O N C C C C C C C C H H H H H 0.146320 0.007816 0.008007 -0.051205 -0.242269 -0.439793 0.711026 -0.655238 -0.266566 -0.131150 -0.090459 -0.126180 0.263875 -0.675732 0.341992 0.316281 0.278544 0.302348 0.302381 0.00000 -7.66466633e-01 8.66311071e-01 -9.94566470e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9482 2.2019 -0.2528 2.9509 -115.3986 -117.9889 -117.2672 4.4311 -1.1985 0.0575 1.4863 -1.1040 -0.3823 4.4311 -1.1985 0.0575 -83.4617 -111.7058 -3.1842 -2.9388 -58.4359 1.1435 -22.0176 -53.4041 -12.4468 -2.8628 -5231.1830 -2437.9122 -224.8855 588.3867 59.2371 359.7375 149.2145 85.6286 181.2939 -1333.3120 -903.3821 -481.4721 53.9358 48.6891 147.1643 0 -1828.6274472 3.902E-9 4.269E-5 1.1050073,-0.820782,-0.2842254,3.294447,-0.8910546,0.0427463 C01 [X(C8H5Cl3I1N1O1)] -0.7664666 0.8663111 -0.0994566 @ -0.000027422 -0.000002557 -0.000002735 0.000003488 0.000023850 0.000007605 -0.000019997 0.000003299 0.000008032 0.000004984 0.000039353 -0.000010036 -0.000000652 0.000049880 -0.000004266 0.000073147 0.000105238 0.000012888 -0.000042659 -0.000058018 -0.000023492 0.000015748 0.000003202 -0.000017887 -0.000008805 0.000064457 0.000019909 -0.000042810 -0.000010113 0.000013493 -0.000020846 -0.000086791 0.000020078 0.000111271 0.000065566 -0.000021126 0.000020626 -0.000175344 0.000018280 -0.000031915 -0.000021098 -0.000067399 -0.000000397 -0.000023958 -0.000010102 -0.000032530 -0.000001372 0.000003464 0.000002030 0.000021773 -0.000001308 -0.000018158 -0.000006685 0.000046521 0.000014897 0.000009319 0.000008079 359.35516999999993 AuxInfo=1/0/N:10,9,14,12,11,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19IClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s2s9;s3s10s11;s5s6;s4s13;s9;s6;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000031975 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5Cl3INO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.35516999999993 0 1 AuxInfo=1/0/N:10,9,14,12,11,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19IClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s2s9;s3s10s11;s5s6;s4s13;s9;s6;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4523.inp" -scrdir="/scratch/" chk=000031975-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 34.9688527 34.9688527 34.9688527 15.9949146 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 5 3 3 3 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000261 0.000078 0.017566 0.005231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.307625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.0207208996 175 387 175 63 63 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.35516999999993 AuxInfo=1/0/N:10,9,14,12,11,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19IClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s2s9;s3s10s11;s5s6;s4s13;s9;s6;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.769006 0.000000 5.804558 3.297902 0.000000 4.489935 8.219799 8.967354 0.000000 5.665839 4.966311 6.996880 4.071832 0.000000 3.314953 5.236242 6.068846 3.027961 2.362260 0.000000 3.142297 4.099974 4.652836 4.389171 2.997285 1.416378 0.000000 2.153360 4.616247 4.091084 4.992370 4.411022 2.463233 1.427069 0.000000 4.464624 2.762242 4.125303 5.486484 2.875054 2.478528 1.421948 2.445504 0.000000 3.072121 4.113417 2.771910 6.399481 5.382674 3.754913 2.466028 1.407646 2.823755 0.000000 4.962503 1.806538 2.818824 6.784993 4.214714 3.757342 2.453338 2.810020 1.404459 2.436275 0.000000 4.414081 2.806854 1.806257 7.183362 5.307746 4.263198 2.846942 2.441121 2.446848 1.410275 1.409707 0.000000 4.646793 5.554143 7.019669 2.905340 1.268152 1.381761 2.512572 3.779211 3.011721 4.974144 4.414430 5.234536 0.000000 5.243547 7.076117 8.472724 1.892350 2.384176 2.491065 3.857025 4.931811 4.532872 6.245942 5.931095 6.671993 1.531204 0.000000 5.312837 2.889791 4.994184 5.486937 2.123612 2.703434 2.170550 3.433152 1.092040 3.915780 2.175456 3.438907 2.692463 4.198314 0.000000 2.700797 6.136685 6.576356 2.397720 3.233170 1.030952 2.090714 2.609597 3.380522 4.012178 4.542921 4.803357 2.051777 2.572012 3.721935 0.000000 3.120304 4.971704 2.876972 7.040786 6.427052 4.638926 3.458541 2.178111 3.915979 1.092282 3.422478 2.165001 5.928919 7.109188 5.008016 4.719019 0.000000 5.935455 7.461683 9.018396 2.439043 2.694391 3.199519 4.491210 5.597269 5.045164 6.876899 6.431420 7.237948 2.160231 1.099777 4.606978 3.322993 7.754334 0.000000 5.946640 7.463643 9.025923 2.439372 2.690116 3.204802 4.497426 5.606126 5.048722 6.885684 6.435876 7.244907 2.160387 1.099797 4.607614 3.329975 7.764274 1.802433 0.000000 C8H5Cl3INO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.35516999999993 AuxInfo=1/0/N:10,9,14,12,11,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19IClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s2s9;s3s10s11;s5s6;s4s13;s9;s6;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.3805479 0.2021137 0.1321176 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= 5565 NPrTT= 26626 LenC2= 4826 LenP2D= 15455. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 4.15D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1828.41167066940 -1828.03149761307 0.380173056330 -1828.49866287165 -0.467165258576 -1828.55687470917 -0.058211837526 -1828.61294521757 -0.056070508400 -1828.62534631274 -0.012401095169 -1828.62713322985 -0.001786917103 -1828.62734902550 -0.000215795659 -1828.62736704020 -0.000018014697 -1828.62737381006 -0.000006769855 -1828.62737495096 -0.000001140905 -1828.62737521173 -0.000000260771 -1828.62737525023 -0.000000038493 -1828.62737525172 -0.000000001499 -1828.62737525194 -0.000000000214 -1828.62737525194 -0.000000000001 -1828.62737525197 -0.000000000028 -1828.62737525 17 1.814703939660e+03 -6.475590008791e+03 1.754237972980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=121426693. IVT= 113193 IEndB= 113193 NGot= 2818572288 MDV= 2699871396 LenX= 2699871396 LenY= 2699840330 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571919 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=121319607. 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 1.18D-14 1.67D-09 XBig12= 4.52D+02 1.21D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.18D-14 1.67D-09 XBig12= 1.35D+02 2.73D+00. 57 vectors produced by pass 2 Test12= 1.18D-14 1.67D-09 XBig12= 1.31D+00 2.28D-01. 57 vectors produced by pass 3 Test12= 1.18D-14 1.67D-09 XBig12= 2.62D-03 7.40D-03. 53 vectors produced by pass 4 Test12= 1.18D-14 1.67D-09 XBig12= 1.46D-06 1.28D-04. 17 vectors produced by pass 5 Test12= 1.18D-14 1.67D-09 XBig12= 1.78D-10 1.57D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.67D-09 XBig12= 3.59D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 301 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.675 -10.290 179.494 -0.002 0.045 53.089 401.824 -42.290 364.706 -0.044 0.124 76.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT676S Mon May 1 03:32:21 2017 -100.72526 -100.72327 -100.72211 -18.77763 -14.07794 -10.04721 -10.00139 -9.99705 -9.99655 -9.99030 -9.98918 -9.95551 -9.94363 -9.20413 -9.20186 -9.20100 -7.03035 -7.02754 -7.02724 -7.01601 -7.01544 -7.01449 -7.01337 -7.01296 -7.01222 -0.99175 -0.90467 -0.85083 -0.80487 -0.79569 -0.78626 -0.72111 -0.71066 -0.67298 -0.65605 -0.61470 -0.58008 -0.55732 -0.51576 -0.47099 -0.45944 -0.45894 -0.45437 -0.42379 -0.40758 -0.40592 -0.40037 -0.38153 -0.37653 -0.37645 -0.34975 -0.33459 -0.31647 -0.30009 -0.29597 -0.29233 -0.28199 -0.27711 -0.26911 -0.26846 -0.24310 -0.24293 -0.22436 -0.09983 -0.09022 -0.07838 -0.06100 -0.05332 -0.03672 0.00267 0.02671 0.03323 0.03529 0.06671 0.06813 0.08353 0.11156 0.12921 0.14529 0.15691 0.15804 0.16667 0.19052 0.20309 0.20440 0.23729 0.24965 0.25468 0.26073 0.28155 0.28989 0.30953 0.32181 0.32588 0.33274 0.33700 0.34089 0.35090 0.36465 0.37277 0.37701 0.38655 0.40082 0.41321 0.43508 0.44916 0.47490 0.48117 0.48278 0.50485 0.52197 0.55035 0.55289 0.58507 0.60855 0.61822 0.62655 0.64384 0.65405 0.67703 0.69629 0.70481 0.71060 0.72772 0.74281 0.75008 0.77655 0.78325 0.81641 0.84630 0.85702 0.89015 0.90439 0.93704 0.94815 0.98685 0.99756 1.04063 1.05008 1.06383 1.09541 1.12195 1.15555 1.18747 1.24111 1.29499 1.34710 1.41690 1.66283 5.83936 5.84128 5.86824 5.87547 5.88023 5.89663 5.90410 5.90807 5.94235 8.67465 8.74184 8.89547 13.52935 22.22806 22.36663 22.48702 22.54685 22.55314 22.61390 22.66001 22.74893 31.46670 41.51074 217.55474 217.64244 217.80942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I Cl Cl Cl O N C C C C C C C C H H H H H 0.146256 0.007801 0.008049 -0.051258 -0.242222 -0.439650 0.710537 -0.655055 -0.266435 -0.131172 -0.090280 -0.126286 0.263724 -0.675572 0.341995 0.316316 0.278559 0.302326 0.302367 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 I Cl Cl Cl O N C C C C C C C C 0.146256 0.007801 0.008049 -0.051258 -0.242222 -0.123334 0.710537 -0.655055 0.075560 0.147387 -0.090280 -0.126286 0.263724 -0.070880 0.00000 1.05176164e+00 -4.91389618e-01 4.92259197e-03 2.30675117e+02 -1.02896752e+01 1.79494186e+02 -1.89875174e-03 4.48724587e-02 5.30885140e+01 -5.4925 -3.9274 -0.0018 0.0005 0.0015 4.7708 27.2857 47.7419 69.0371 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 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