Gaussian 09 GINC-KIMIK2123 CBGUSER 000073916 EM64L-G09RevD.01 6-Jun-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 155.5154 0 1 AuxInfo=1/0/N:10,5,7,6,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1s4s7;s2;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15891.inp" -scrdir="/scratch/" chk=000073916.chk nprocshared=8 mem=31GB #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 000073916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 9 8 10 8 9 6 7 11 12 8 13 14 9 15 16 17 18 19 1.742 1.3663 1.4312 1.2234 1.2268 1.5272 1.5276 1.0975 1.0976 1.5117 1.0957 1.0959 1.5187 1.0961 1.0962 1.0933 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 2 2 3 1 1 4 2 2 2 17 17 18 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 3 6 6 4 7 7 17 18 19 18 19 19 115.4954 111.3787 109.8307 109.6838 109.8566 109.7018 106.2577 112.0058 109.7356 109.6741 108.2511 108.0529 109.0572 112.3353 109.6655 109.5877 108.3519 108.2013 108.6157 125.9026 108.8614 125.236 125.4683 111.5024 123.0292 108.1193 110.2429 110.2476 108.7264 108.7211 110.7161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 13 13 14 14 5 5 15 15 16 16 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 6 17 18 19 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 2 3 2 3 2 3 1 4 1 4 1 4 -0.0057 179.982 -179.9932 61.275 -61.265 178.2033 -61.541 58.2386 -59.8631 60.3926 -179.8279 56.5656 176.8214 -63.3991 -178.2166 61.2328 -57.9096 59.8649 -60.6857 -179.8282 -56.5894 -177.14 63.7175 -178.9766 1.0112 59.9066 -120.1057 -58.0691 121.9187 178.6875 -1.1949 -60.0066 120.111 57.5815 -122.3009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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= 3403 NPrTT= 16889 LenC2= 3064 LenP2D= 10461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.43D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00404 0.00506 0.00606 0.01278 0.02134 0.03406 0.03732 0.03764 0.04104 0.04668 0.04859 0.04915 0.05232 0.08008 0.08934 0.09276 0.10025 0.10186 0.10742 0.11974 0.13075 0.13179 0.14738 0.16022 0.16544 0.20906 0.21863 0.21946 0.22538 0.24832 0.25067 0.25965 0.27055 0.28470 0.29694 0.29983 0.31022 0.33932 0.33969 0.34086 0.34127 0.34180 0.34190 0.34337 0.34445 0.34544 0.42010 0.49559 0.86973 0.92922 RFO step: Lambda=-3.08673008D-06. 1 2 3 0.00260422 0.00000765 0.00000000 0.00000336 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.63708 2.63946 2.80458 2.36308 2.30952 2.91180 2.91526 2.08677 2.08688 2.87771 2.09266 2.09263 2.85734 2.09353 2.09353 2.07667 2.08400 2.08401 2.02079 1.92727 1.91879 1.91884 1.92434 1.92419 1.84899 1.95939 1.94245 1.94284 1.88305 1.88371 1.84746 1.97790 1.94995 1.94977 1.86945 1.86953 1.83928 2.15035 1.92227 2.21053 2.09098 1.92223 2.26998 1.82993 1.92402 1.92395 1.93971 1.93958 1.90588 0.00391 3.13810 3.13960 1.05057 -1.05475 -3.14125 -1.02845 1.02801 -1.01410 1.09870 -3.12803 1.01494 3.12774 -1.09898 3.14077 1.02696 -1.02863 1.01690 -1.09692 3.13069 -1.01857 -3.13239 1.09521 -3.13278 0.00109 1.00379 -2.14552 -0.98521 2.14866 -3.14118 -0.00288 -0.98262 2.15568 0.98362 -2.16126 0.00001 0.00023 0.00006 0.00052 -0.00005 -0.00013 -0.00009 -0.00003 -0.00005 -0.00033 0.00009 0.00001 -0.00021 0.00004 0.00005 -0.00015 0.00004 0.00004 -0.00038 0.00007 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00010 0.00005 -0.00008 -0.00006 -0.00001 0.00005 0.00004 -0.00001 0.00002 -0.00009 0.00001 -0.00003 0.00002 -0.00017 0.00004 0.00013 -0.00025 0.00005 0.00000 0.00013 0.00014 -0.00006 -0.00016 0.00017 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00003 -0.00019 0.00015 -0.00022 0.00012 -0.00014 0.00021 -0.00007 0.00008 -0.00003 0.00012 -0.00013 0.00002 -0.00068 0.00122 0.00183 0.00054 0.00014 -0.00055 -0.00046 -0.00001 -0.00001 -0.00128 0.00032 0.00020 -0.00084 0.00034 0.00020 -0.00036 0.00000 0.00000 -0.00188 0.00047 -0.00010 -0.00013 -0.00008 -0.00011 -0.00008 0.00039 0.00034 0.00054 0.00012 -0.00015 -0.00136 0.00037 0.00024 0.00059 0.00003 0.00045 -0.00185 -0.00027 -0.00002 0.00030 -0.00065 0.00041 0.00024 -0.00161 -0.00043 -0.00049 0.00135 0.00138 -0.00026 -0.00360 0.00397 0.00012 -0.00034 0.00058 -0.00011 0.00056 -0.00058 0.00004 0.00071 -0.00043 -0.00020 0.00047 -0.00067 -0.00042 -0.00092 0.00087 -0.00056 -0.00106 0.00073 -0.00035 -0.00084 0.00095 -0.00344 0.00445 -0.00421 0.00369 -0.00261 0.00528 -0.00230 -0.00024 -0.00173 0.00034 -0.00362 -0.00156 0.00113 -0.00023 -0.00054 0.00010 -0.00021 0.00002 0.00005 -0.00005 -0.00008 0.00001 -0.00004 -0.00004 -0.00014 -0.00008 -0.00003 -0.00010 0.00005 0.00005 0.00002 -0.00001 -0.00005 -0.00006 -0.00001 -0.00003 0.00016 -0.00004 0.00009 0.00005 -0.00005 -0.00012 0.00008 0.00003 0.00010 0.00004 -0.00001 -0.00014 -0.00004 0.00005 0.00003 -0.00008 -0.00023 -0.00027 0.00050 -0.00010 0.00025 0.00025 -0.00008 -0.00009 -0.00021 -0.00013 -0.00003 -0.00008 -0.00006 -0.00011 -0.00016 -0.00019 0.00000 -0.00021 -0.00024 -0.00005 -0.00007 -0.00011 0.00008 0.00020 0.00011 0.00007 0.00028 0.00019 0.00015 0.00010 0.00001 -0.00003 -0.00066 -0.00055 -0.00070 -0.00060 -0.00071 -0.00061 0.00031 0.00126 0.00046 0.00140 0.00035 0.00129 0.00045 0.00099 0.00129 0.00064 -0.00007 -0.00053 -0.00041 -0.00006 -0.00010 -0.00127 0.00028 0.00016 -0.00098 0.00027 0.00017 -0.00046 0.00005 0.00005 -0.00185 0.00046 -0.00015 -0.00019 -0.00008 -0.00014 0.00008 0.00035 0.00042 0.00058 0.00007 -0.00027 -0.00128 0.00040 0.00034 0.00063 0.00003 0.00031 -0.00188 -0.00021 0.00002 0.00022 -0.00087 0.00014 0.00074 -0.00170 -0.00018 -0.00024 0.00127 0.00130 -0.00047 -0.00373 0.00394 0.00004 -0.00039 0.00047 -0.00027 0.00037 -0.00058 -0.00017 0.00047 -0.00048 -0.00027 0.00037 -0.00059 -0.00022 -0.00080 0.00094 -0.00028 -0.00086 0.00088 -0.00025 -0.00083 0.00091 -0.00410 0.00390 -0.00491 0.00309 -0.00332 0.00468 -0.00199 0.00102 -0.00127 0.00174 -0.00328 -0.00026 3.63752 2.64045 2.80587 2.36372 2.30945 2.91127 2.91485 2.08671 2.08678 2.87643 2.09294 2.09280 2.85636 2.09380 2.09370 2.07621 2.08405 2.08406 2.01894 1.92773 1.91864 1.91865 1.92426 1.92405 1.84907 1.95975 1.94288 1.94343 1.88312 1.88343 1.84618 1.97831 1.95029 1.95040 1.86948 1.86983 1.83739 2.15014 1.92229 2.21075 2.09011 1.92237 2.27071 1.82823 1.92383 1.92370 1.94098 1.94088 1.90541 0.00018 -3.14114 3.13963 1.05018 -1.05428 -3.14152 -1.02808 1.02743 -1.01427 1.09917 -3.12851 1.01467 3.12811 -1.09957 3.14055 1.02615 -1.02769 1.01662 -1.09778 3.13156 -1.01882 -3.13322 1.09612 -3.13688 0.00499 0.99888 -2.14243 -0.98853 2.15334 3.14001 -0.00186 -0.98390 2.15742 0.98034 -2.16153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000524 0.000119 0.009865 0.002605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.151012e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 9 8 10 8 9 6 7 11 12 8 13 14 9 15 16 17 18 19 1.9247 1.3967 1.4841 1.2505 1.2221 1.5409 1.5427 1.1043 1.1043 1.5228 1.1074 1.1074 1.512 1.1079 1.1078 1.0989 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 2 2 3 1 1 4 2 2 2 17 17 18 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 3 6 6 4 7 7 17 18 19 18 19 19 115.7828 110.4244 109.9386 109.9417 110.2566 110.2478 105.9392 112.2651 111.2943 111.3168 107.8907 107.9284 105.8519 113.3255 111.7239 111.7138 107.1118 107.116 105.3827 123.2062 110.1381 126.6542 119.8042 110.1355 130.06 104.8474 110.2382 110.234 111.1371 111.1299 109.1988 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 10 10 8 8 8 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 13 13 14 14 5 5 15 15 16 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 3 6 17 18 19 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 2 3 2 3 2 3 1 4 1 4 1 0.2242 -180.1999 179.8857 60.1934 -60.4328 -179.9803 -58.9258 58.9006 -58.1036 62.951 -179.2227 58.1519 179.2065 -62.9672 179.9531 58.8403 -58.936 58.2642 -62.8486 179.3751 -58.3599 -179.4728 62.7509 -179.495 0.0627 57.513 -122.9293 -56.4485 123.1092 180.0237 -0.1649 -56.3001 123.5113 56.3573 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97469 1.01008 1.09374 0.90292 1.79162 1.79707 1.79975 0.22765 0.22715 0.22766 0.78697 0.85730 0.88356 0.68145 0.81425 0.93323 1.13232 0.85933 0.94990 0.86993 0.98846 1.19972 1.26468 0.11434 0.38453 0.46802 1.13249 0.85919 0.97642 0.84150 1.31562 1.07052 1.01074 0.43643 0.19690 0.36838 1.13257 0.85909 0.98565 0.84821 1.30941 1.08008 0.97716 0.40107 0.17387 0.33861 1.17422 0.81428 0.72377 0.60794 0.83880 0.89606 0.95156 0.03417 0.07847 0.24598 1.17419 0.81415 0.72596 0.63512 0.86246 0.90646 0.93984 0.07743 0.15600 0.20930 1.17423 0.81417 0.72962 0.60630 0.85257 0.90473 0.93862 0.01461 0.14662 0.21879 1.17458 0.81397 0.80574 0.21757 0.87225 0.86730 0.72663 0.04601 0.07469 0.18030 1.17468 0.81382 0.79937 0.49609 0.87914 0.88130 0.69977 0.08673 0.06789 0.20000 1.17427 0.81435 0.75069 0.65871 0.74695 0.93674 0.98609 0.08940 0.17014 0.19849 0.51337 0.24542 0.51296 0.24634 0.51186 0.24558 0.51181 0.24779 0.50982 0.23555 0.50993 0.23741 0.51585 0.24591 0.51427 0.24486 0.51424 0.24487 -2.8852 -3.4314 -0.0569 4.4835 -65.1563 -73.7196 -62.5017 -3.0716 -0.3957 0.0266 1.9696 -6.5937 4.6242 -3.0716 -0.3957 0.0266 -194.3622 13.2092 -1.2017 -23.1079 -6.5715 -0.0980 -25.3997 7.7682 -0.3508 0.0306 -3495.2395 -346.3501 -84.8569 54.0718 -10.7700 76.0831 0.4570 -3.9137 1.1134 -729.9403 -616.4353 -64.5109 -0.5121 -1.2614 23.5954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:10,5,7,6,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1s4s7;s2;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.737165 0.000000 7.130924 2.329737 0.000000 2.745218 6.696019 5.349238 0.000000 4.260322 3.766697 2.884308 2.948961 0.000000 5.347395 2.394666 2.481193 4.466552 1.540857 0.000000 2.827393 4.927063 4.410866 2.481634 1.542688 2.532425 0.000000 6.721998 1.396741 1.250487 5.398311 2.543876 1.522817 3.899523 0.000000 1.924658 6.263297 5.330610 1.222144 2.552127 3.898761 1.512037 5.094285 0.000000 9.108302 1.484119 2.742498 7.818654 4.983246 3.773389 6.281777 2.440653 7.530762 0.000000 4.591165 4.072452 2.815083 2.902720 1.104274 2.180400 2.186077 2.782043 2.803031 5.130743 0.000000 4.591737 4.067768 2.816472 2.905507 1.104328 2.180481 2.186006 2.782490 2.803646 5.125176 1.763162 0.000000 5.439124 2.615244 3.174283 4.904708 2.199974 1.107390 2.787830 2.140417 4.205975 4.023859 2.559008 3.108874 0.000000 5.439825 2.607586 3.175604 4.906726 2.200244 1.107373 2.787966 2.140897 4.206680 4.016497 3.108981 2.559511 1.767064 0.000000 2.918223 5.082767 4.870803 3.158797 2.207349 2.794416 1.107850 4.218667 2.121167 6.483045 2.571359 3.117223 2.591813 3.135298 0.000000 2.918835 5.079572 4.871496 3.160305 2.207221 2.795022 1.107848 4.219221 2.121221 6.479046 3.117160 2.570476 3.136470 2.592635 1.762327 0.000000 9.787250 2.060605 3.806961 8.710920 5.807280 4.453238 6.984767 3.318788 8.320678 1.098928 6.025511 6.018788 4.546515 4.537242 7.093861 7.088734 0.000000 9.351170 2.133339 2.730007 7.893737 5.181010 4.132316 6.546149 2.734062 7.705788 1.102806 5.090377 5.387890 4.274248 4.625149 6.684717 6.914120 1.815999 0.000000 9.345273 2.133290 2.730464 7.887536 5.176569 4.131085 6.541354 2.735726 7.699686 1.102812 5.387802 5.079978 4.630805 4.267725 6.913459 6.676740 1.815925 1.797847 0.000000 4.0536712 0.3120395 0.2918567 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= 123 123 123 123 123 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 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= 3403 NPrTT= 16889 LenC2= 3043 LenP2D= 10331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.64D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -918.809576777557 -918.427048714122 0.382528063435 -918.892106911357 -0.465058197235 -919.103948006858 -0.211841095502 -919.105882190398 -0.001934183540 -919.115542420117 -0.009660229719 -919.116429411376 -0.000886991259 -919.116660795557 -0.000231384181 -919.116674585674 -0.000013790117 -919.116677473657 -0.000002887983 -919.116873549545 -0.000196075888 -919.116873634291 -0.000000084746 -919.116873520815 0.000000113476 -919.116873675153 -0.000000154337 -919.116873681190 -0.000000006037 -919.116873681240 -0.000000000050 -919.116873681273 -0.000000000032 -919.116873681291 -0.000000000018 -919.116873681 18 9.163866641378e+02 -3.321452304650e+03 9.092915650042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13512145e+00 -1.35002255e+00 -2.23934163e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.047418959 -0.024048553 0.001456866 0.000020438 -0.019874581 -0.000089897 -0.009507503 0.040216193 0.000466228 0.012373609 0.013462489 0.000376924 -0.000156763 0.005006568 0.000212884 0.006707185 0.004707694 0.000214121 -0.003561948 0.006124529 0.000317468 0.026107358 -0.029119171 -0.001125850 -0.053286336 0.014253524 -0.001931118 -0.024097468 0.005739351 0.000625372 -0.000073077 0.003830701 -0.002478424 -0.000117459 0.003795605 0.002467625 -0.002072661 -0.007876761 -0.002962120 -0.001891926 -0.007935237 0.002655179 0.002750947 -0.007844177 -0.003530050 0.002488893 -0.007926145 0.003253105 -0.000228614 -0.006371076 -0.000029531 -0.001514124 0.006963630 -0.002921353 -0.001359513 0.006895419 0.003022572 0.053286336 0.013961047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.131770414623 -919.131815014253 -0.000044599630 -919.131809490682 0.000005523571 -919.131816031577 -0.000006540894 -919.131816223737 -0.000000192160 -919.131816255003 -0.000000031267 -919.131816256332 -0.000000001328 -919.131816256694 -0.000000000362 -919.131816256706 -0.000000000013 -919.131816256706 0.000000000000 -919.131816257 10 9.157236922740e+02 -3.292747627123e+03 8.954005777722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 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 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 -100.697942 -18.820883 -18.817929 -18.772977 -10.059780 -10.040976 -9.959310 -9.949768 -9.934253 -9.924588 -9.176660 -7.000946 -6.990360 -6.988717 -1.025876 -1.019378 -0.942132 -0.773951 -0.750205 -0.704810 -0.659059 -0.587736 -0.515858 -0.505620 -0.465543 -0.459997 -0.444635 -0.438671 -0.418869 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57.391321 57.407020 57.390929 57.374882 105.846921 105.849876 105.841878 561.808180 9.157236922740D+02 PT586.600S Tue Jun 6 21:45:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C H H H H H H H H H 0.023063 -0.231235 -0.208191 -0.105709 -0.365246 -0.500911 -0.400268 0.220964 -0.098785 -0.525829 0.241207 0.240693 0.242559 0.240396 0.254633 0.252659 0.238238 0.240869 0.240891 0.00000 -10.04098 -9.95931 -9.94977 -9.93425 -9.92459 -9.17666 -7.00095 -6.99036 -6.98872 -1.02588 -1.01938 -0.94213 -0.77395 -0.75020 -0.70481 -0.65906 -0.58774 -0.51586 -0.50562 -0.46554 -0.46000 -0.44463 -0.43867 -0.41887 -0.41445 -0.40948 -0.38434 -0.37308 -0.35405 -0.34385 -0.34237 -0.31878 -0.31473 -0.27676 -0.27349 -0.26827 -0.26289 -0.23992 -0.09568 -0.05668 -0.04183 0.03310 0.05806 0.08070 0.09910 0.10945 0.12230 0.12775 0.14396 0.15648 0.16543 0.17169 0.17869 0.19125 0.20497 0.21688 0.21878 0.22545 0.24047 0.25661 0.25707 0.27331 0.27381 0.30468 0.32370 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0.02505 0.05667 0.15511 0.17927 -0.29201 -0.09042 0.25615 0.46234 -0.71047 0.81800 0.56187 0.09890 -0.06165 0.22314 -0.38141 -0.16840 0.06957 -0.02821 0.06127 0.12982 0.00010 0.00024 -0.00206 0.00701 0.00575 0.00037 0.02585 -0.00100 -0.00367 0.00337 -0.00085 0.00426 -0.00518 0.00131 0.00000 -0.00001 -0.00074 -0.00032 0.00000 -0.00060 0.00399 -0.00008 0.00013 -0.00008 0.00001 0.00001 0.00001 0.00003 0.00006 0.00061 0.00270 0.00120 -0.00137 -0.00147 0.00585 -0.01532 0.03436 -0.02715 0.01387 -0.01829 0.00018 0.05584 -0.00312 0.01325 0.07814 0.04438 -0.05689 0.02248 -0.06440 -0.02812 -0.01800 -0.09961 0.00742 0.00514 -0.13404 0.00148 -0.01055 0.00615 0.11893 0.00666 0.16502 -0.09681 -0.86555 0.84398 0.27407 0.12149 -0.10169 0.09261 -1.31187 -0.56409 -1.01038 0.24375 -0.78599 0.02145 0.06978 -0.26205 -0.32029 0.14185 0.00838 -0.19400 -0.28318 0.21229 0.10691 -0.10194 0.14011 -0.04268 -0.18930 0.03604 0.23620 -0.09249 0.16933 -0.13970 -0.14566 0.04775 0.32221 -0.12811 0.07337 -0.27952 0.05886 0.23051 -0.53370 -0.11817 0.22195 -0.10960 -0.05105 0.61097 -0.71236 -0.24337 -0.89888 -0.69930 0.58000 0.28814 -0.30222 -0.77602 0.58283 -1.52252 -1.01892 -0.26348 0.53603 -0.47522 -0.00450 0.22726 -0.18913 -0.07838 0.43360 0.30797 -0.00069 -0.00299 -0.00156 -0.00179 0.01248 0.02165 -0.17743 0.02540 0.00996 -0.00926 -0.00456 0.05736 -0.00962 -0.00030 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22399 0.97476 1.01109 1.08702 0.92352 1.79095 1.79603 1.79990 0.22876 0.22814 0.22838 0.76617 0.83326 0.87705 0.76186 0.85255 0.97452 1.13242 0.85927 0.95312 0.89050 0.96859 1.18499 1.25896 0.14533 0.39556 0.47609 1.13254 0.85915 0.97797 0.85623 1.31092 1.05390 1.00970 0.44292 0.20951 0.37688 1.13260 0.85904 0.99087 0.84574 1.27986 1.08494 0.99314 0.38479 0.17112 0.34175 1.17425 0.81430 0.72336 0.62429 0.82805 0.89104 0.95141 0.04673 0.08562 0.23149 1.17423 0.81418 0.72461 0.65203 0.85036 0.90080 0.93751 0.07219 0.15225 0.21128 1.17427 0.81419 0.73030 0.61853 0.83787 0.90242 0.94162 -0.00240 0.14258 0.22042 1.17468 0.81396 0.80683 0.25041 0.85987 0.85055 0.71375 0.04480 0.06359 0.18541 1.17488 0.81374 0.79952 0.54266 0.84631 0.85533 0.66670 0.09133 0.06557 0.18690 1.17437 0.81434 0.75183 0.67332 0.71468 0.93463 0.97966 0.08900 0.17012 0.20224 0.50963 0.24783 0.50963 0.24810 0.50634 0.24696 0.50630 0.24669 0.50254 0.23279 0.50257 0.23288 0.51271 0.25132 0.50984 0.24654 0.50984 0.24656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C H H H H H H H H H -0.101797 -0.264816 -0.229713 -0.083854 -0.370553 -0.489441 -0.379791 0.236161 -0.042948 -0.504197 0.242540 0.242268 0.246707 0.247011 0.264676 0.264554 0.235975 0.243616 0.243604 0.00000 -1.60080913e+00 -1.12121790e+00 2.52057840e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0689 -2.8499 0.0064 4.9676 -72.7609 -73.3283 -63.0069 -0.6270 0.0444 -0.0268 -3.0622 -3.6296 6.6918 -0.6270 0.0444 -0.0268 -247.5980 18.2385 2.3619 -26.2567 4.3250 1.9255 -27.8140 9.6264 0.8195 0.0261 -3866.0145 -367.5285 -85.2306 118.2643 13.1799 106.0369 -1.8662 12.4672 -1.5440 -775.7505 -656.1227 -68.1735 -1.1844 4.5543 32.4760 0 -919.1318163 7.127E-9 2.29E-4 -2.2766575,-2.698507,4.9751645,-0.4661434,0.0330449,-0.0199156 C01 [X(C6H9Cl1O3)] -1.6008091 -1.1212179 0.0025206 @ 0.000047539 0.000038783 0.000067679 -0.000129307 -0.000497460 -0.000258578 -0.000051163 0.000524490 -0.000333376 0.000126122 -0.000068859 0.000120453 -0.000031936 -0.000078404 -0.000017972 -0.000098677 0.000452082 -0.000280291 0.000084309 0.000432271 0.000138684 0.000415599 -0.000433466 0.000947717 -0.000361776 -0.000060767 -0.000305792 -0.000256803 0.000043071 -0.000021335 0.000003123 -0.000034605 0.000005546 -0.000011914 -0.000045323 -0.000023429 0.000016920 -0.000145132 -0.000002767 -0.000101687 -0.000044697 -0.000023596 0.000036946 -0.000120520 0.000042355 0.000009564 -0.000145422 -0.000052739 0.000235937 -0.000011592 -0.000008708 0.000020884 0.000095876 0.000016882 0.000046318 0.000099674 -0.000010733 155.5154 AuxInfo=1/0/N:10,5,7,6,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1s4s7;s2;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000073916 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.5154 0 1 AuxInfo=1/0/N:10,5,7,6,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1s4s7;s2;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28024.inp" -scrdir="/scratch/" chk=000073916-Freq.chk nprocshared=8 mem=31GB #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 000073916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000947 0.000234 0.011459 0.004795 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.697799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.4915394550 126 288 126 43 43 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 0 155.5154 AuxInfo=1/0/N:10,5,7,6,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1s4s7;s2;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.737165 0.000000 7.130924 2.329736 0.000000 2.745218 6.696019 5.349239 0.000000 4.260323 3.766696 2.884307 2.948961 0.000000 5.347395 2.394666 2.481193 4.466552 1.540856 0.000000 2.827393 4.927064 4.410866 2.481634 1.542689 2.532425 0.000000 6.721998 1.396741 1.250487 5.398311 2.543875 1.522817 3.899523 0.000000 1.924658 6.263297 5.330610 1.222145 2.552128 3.898761 1.512037 5.094285 0.000000 9.108303 1.484120 2.742498 7.818655 4.983246 3.773390 6.281778 2.440653 7.530763 0.000000 4.591165 4.072453 2.815083 2.902720 1.104274 2.180401 2.186077 2.782043 2.803031 5.130743 0.000000 4.591737 4.067768 2.816472 2.905507 1.104327 2.180480 2.186006 2.782490 2.803646 5.125176 1.763162 0.000000 5.439125 2.615244 3.174283 4.904708 2.199974 1.107390 2.787830 2.140417 4.205975 4.023860 2.559008 3.108874 0.000000 5.439826 2.607586 3.175603 4.906726 2.200244 1.107372 2.787966 2.140897 4.206680 4.016497 3.108981 2.559511 1.767064 0.000000 2.918224 5.082767 4.870803 3.158796 2.207349 2.794417 1.107850 4.218667 2.121166 6.483045 2.571358 3.117223 2.591812 3.135298 0.000000 2.918836 5.079572 4.871495 3.160305 2.207220 2.795021 1.107848 4.219221 2.121221 6.479046 3.117160 2.570475 3.136469 2.592635 1.762327 0.000000 9.787250 2.060605 3.806960 8.710920 5.807279 4.453238 6.984768 3.318788 8.320678 1.098927 6.025511 6.018788 4.546515 4.537242 7.093861 7.088734 0.000000 9.351171 2.133339 2.730007 7.893737 5.181010 4.132316 6.546149 2.734062 7.705788 1.102806 5.090377 5.387891 4.274248 4.625149 6.684717 6.914120 1.815999 0.000000 9.345273 2.133290 2.730464 7.887536 5.176568 4.131084 6.541354 2.735726 7.699686 1.102811 5.387802 5.079978 4.630805 4.267725 6.913459 6.676739 1.815925 1.797848 0.000000 C6H9ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:10,5,7,6,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1s4s7;s2;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 4.0536724 0.3120395 0.2918567 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= 3403 NPrTT= 16889 LenC2= 3043 LenP2D= 10331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.64D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -918.855666392534 -918.468242403315 0.387423989219 -918.909559164295 -0.441316760980 -919.116453141649 -0.206893977354 -919.118408085677 -0.001954944028 -919.130212980363 -0.011804894686 -919.131372843583 -0.001159863220 -919.131681447490 -0.000308603908 -919.131704009217 -0.000022561726 -919.131708163503 -0.000004154286 -919.131709036348 -0.000000872845 -919.131827709518 -0.000118673170 -919.131827879507 -0.000000169988 -919.131827868042 0.000000011465 -919.131827881212 -0.000000013170 -919.131827884791 -0.000000003580 -919.131827884866 -0.000000000075 -919.131827884870 -0.000000000003 -919.131827884869 0.000000000000 -919.131827885 19 9.157236334580e+02 -3.292747528469e+03 8.954005276707e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 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= 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33041891. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.95D-15 1.67D-09 XBig12= 1.39D+02 5.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.95D-15 1.67D-09 XBig12= 1.07D+02 3.08D+00. 57 vectors produced by pass 2 Test12= 5.95D-15 1.67D-09 XBig12= 4.71D-01 1.16D-01. 57 vectors produced by pass 3 Test12= 5.95D-15 1.67D-09 XBig12= 4.07D-04 3.47D-03. 39 vectors produced by pass 4 Test12= 5.95D-15 1.67D-09 XBig12= 6.53D-08 2.82D-05. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-09 XBig12= 4.94D-12 4.62D-07. 2 vectors produced by pass 6 Test12= 5.95D-15 1.67D-09 XBig12= 8.24D-16 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.439 6.613 81.517 -0.062 -0.014 52.043 157.681 23.365 186.945 -0.124 -0.039 82.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT312.300S Tue Jun 6 21:46:01 2017 -100.69794 -18.82088 -18.81793 -18.77298 -10.05978 -10.04098 -9.95931 -9.94977 -9.93425 -9.92459 -9.17666 -7.00095 -6.99036 -6.98872 -1.02588 -1.01938 -0.94213 -0.77395 -0.75021 -0.70481 -0.65906 -0.58774 -0.51586 -0.50562 -0.46554 -0.46000 -0.44463 -0.43867 -0.41887 -0.41445 -0.40948 -0.38434 -0.37308 -0.35405 -0.34386 -0.34237 -0.31878 -0.31473 -0.27676 -0.27350 -0.26827 -0.26289 -0.23992 -0.09568 -0.05668 -0.04183 0.03310 0.05806 0.08070 0.09910 0.10945 0.12229 0.12776 0.14396 0.15648 0.16543 0.17169 0.17869 0.19125 0.20497 0.21688 0.21878 0.22545 0.24047 0.25660 0.25708 0.27330 0.27380 0.30467 0.32369 0.32436 0.36164 0.38307 0.38853 0.40047 0.40970 0.42717 0.46610 0.49463 0.50956 0.53517 0.58661 0.61678 0.63777 0.64975 0.69117 0.71635 0.72314 0.74215 0.75938 0.78819 0.81360 0.81601 0.83356 0.84587 0.87060 0.92009 0.95306 0.97503 1.02828 1.03022 1.03339 1.07427 1.08506 1.09900 1.12392 1.19670 1.29560 1.42817 1.57088 1.62980 1.69716 5.87854 5.89966 5.91854 8.72829 22.34461 22.41701 22.49348 22.52409 22.61297 22.64224 41.45419 41.48960 41.52483 217.61249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C H H H H H H H H H -0.101783 -0.264810 -0.229683 -0.083842 -0.370560 -0.489436 -0.379773 0.236098 -0.042982 -0.504169 0.242545 0.242274 0.246708 0.247013 0.264672 0.264550 0.235963 0.243613 0.243602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O C C C C C C -0.101783 -0.264810 -0.229683 -0.083842 0.114259 0.004285 0.149449 0.236098 -0.042982 0.219009 0.00000 1.53883671e+00 -1.20481048e+00 -2.76390314e-04 1.16439125e+02 6.61332178e+00 8.15167592e+01 -6.21959094e-02 -1.44492324e-02 5.20432789e+01 -13.3463 -0.0023 -0.0014 0.0008 4.1362 7.1307 14.5335 36.3798 66.1120 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 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 -6.8579 36.3703 66.1101 78.6452 96.6713 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