Gaussian 09 GINC-KIMIK2031 CBGUSER 000074378 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 262.4317699999999 0 1 AuxInfo=1/0/N:8,6,9,5,4,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14897.inp" -scrdir="/scratch/" chk=000074378.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 000074378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 16 12 12 12 12 12 12 12 1 1 1 1 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 6 7 8 8 9 7 10 10 5 6 10 7 11 8 12 9 9 13 14 2.0778 1.7728 1.2488 1.395 1.3948 1.4543 1.3947 1.0876 1.3949 1.085 1.3948 1.3949 1.0862 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 3 4 4 119.9948 120.0775 119.9276 120.003 120.3734 119.6237 120.0044 122.7698 117.2258 120.0159 119.986 119.9981 119.9925 120.034 119.9736 120.0072 121.203 118.7898 119.6998 121.2893 119.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 3 2 3 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 14 -0.0047 179.9894 -179.9394 0.0547 0.0 -179.9859 179.9348 -0.0511 179.8616 -0.0705 -0.0732 179.9947 -179.9891 0.0 0.0167 -179.9942 0.0095 -179.9987 179.9962 -0.012 179.9986 -0.0085 0.0095 -179.9976 -0.0142 179.9927 179.9939 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2445 LenP2D= 8722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 8.12D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01370 0.01915 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.07344 0.09930 0.13493 0.15883 0.16001 0.16022 0.16082 0.21319 0.22231 0.23641 0.24116 0.25000 0.26136 0.26653 0.35121 0.35216 0.35304 0.35515 0.37659 0.42458 0.42559 0.45734 0.46487 0.46665 0.53708 0.85978 RFO step: Lambda=-2.35618422D-06. 1 2 0.00070331 0.00000055 0.00000036 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 4.06408 3.61762 2.32330 2.69579 2.67750 2.80658 2.65579 2.06635 2.66296 2.06532 2.67356 2.67266 2.06823 2.06669 2.09898 2.02628 2.15792 2.07951 2.07937 2.12430 2.08640 2.08772 2.10906 2.08344 2.08616 2.11358 2.10766 2.09415 2.08138 2.08024 2.10374 2.09920 2.06588 1.99172 2.22558 0.00001 3.14159 3.14158 -0.00003 0.00000 -3.14156 -3.14156 0.00006 3.14118 0.00018 -0.00043 -3.14144 3.14158 -0.00002 0.00000 3.14159 0.00000 3.14159 3.14156 -0.00004 -3.14158 0.00002 0.00002 -3.14157 -0.00001 3.14158 3.14158 -0.00001 0.00000 0.00033 0.00040 -0.00012 0.00051 -0.00009 0.00042 0.00012 0.00039 0.00005 0.00036 0.00020 0.00004 0.00014 -0.00010 0.00004 0.00006 0.00023 -0.00006 -0.00016 0.00003 0.00009 -0.00012 0.00010 0.00007 -0.00018 -0.00006 0.00002 0.00004 0.00009 -0.00003 -0.00006 -0.00032 0.00027 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 0.00005 0.00023 -0.00022 -0.00017 -0.00049 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00013 -0.00007 -0.00002 -0.00003 0.00055 -0.00052 0.00012 0.00018 -0.00030 0.00007 0.00031 -0.00038 0.00013 0.00008 -0.00021 -0.00013 0.00002 0.00011 0.00017 0.00008 -0.00025 -0.00015 0.00037 -0.00022 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00012 0.00011 -0.00010 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00249 0.00006 -0.00024 0.00101 -0.00043 0.00073 0.00036 0.00075 0.00008 0.00067 0.00042 0.00012 0.00038 -0.00036 -0.00023 0.00059 0.00078 -0.00012 -0.00066 0.00005 0.00045 -0.00050 0.00039 0.00027 -0.00066 -0.00014 0.00002 0.00012 0.00034 -0.00015 -0.00019 -0.00145 0.00084 0.00061 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00009 -0.00002 0.00010 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00089 0.00254 0.00028 -0.00046 0.00085 -0.00092 0.00076 0.00033 0.00074 0.00007 0.00062 0.00029 0.00005 0.00036 -0.00039 0.00032 0.00007 0.00090 0.00006 -0.00096 0.00012 0.00076 -0.00088 0.00052 0.00035 -0.00087 -0.00028 0.00004 0.00023 0.00051 -0.00008 -0.00043 -0.00160 0.00120 0.00040 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00003 0.00009 0.00000 0.00011 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 4.06319 3.62016 2.32359 2.69533 2.67835 2.80566 2.65654 2.06669 2.66370 2.06539 2.67418 2.67295 2.06828 2.06706 2.09859 2.02660 2.15799 2.08041 2.07943 2.12334 2.08652 2.08848 2.10818 2.08396 2.08651 2.11271 2.10738 2.09419 2.08161 2.08075 2.10367 2.09876 2.06428 1.99293 2.22598 -0.00001 -3.14159 3.14158 0.00000 0.00002 -3.14158 -3.14157 0.00001 3.14116 0.00027 -0.00044 -3.14133 -3.14159 0.00000 -0.00001 3.14158 -0.00001 3.14158 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14158 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000152 0.004256 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.141894e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 6 7 8 8 9 7 10 10 5 6 10 7 11 8 12 9 9 13 14 2.1506 1.9144 1.2294 1.4266 1.4169 1.4852 1.4054 1.0935 1.4092 1.0929 1.4148 1.4143 1.0945 1.0936 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 6 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 3 4 4 120.2628 116.0973 123.64 119.1473 119.1393 121.7134 119.5418 119.6177 120.8404 119.3726 119.5283 121.0991 120.7599 119.9858 119.2544 119.1892 120.5357 120.2752 118.3662 114.1173 127.5165 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 3 2 3 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 0.0005 -180.0003 179.9992 -0.0016 0.0002 -179.9979 -179.9984 0.0035 179.9765 0.0103 -0.0248 -179.9911 -180.001 -0.0011 -0.0002 179.9996 -0.0002 179.9999 179.9979 -0.002 180.001 0.0012 0.0011 -179.9987 -0.0004 179.9993 -180.0005 -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 0 262.4317699999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.126060 0.000000 5.535914 2.626070 0.000000 4.341794 2.817064 2.331588 0.000000 3.026917 4.106125 2.761500 1.394987 0.000000 4.867581 3.086145 3.590187 1.394843 2.416001 0.000000 2.077846 5.231733 4.155391 2.416016 1.394747 2.789735 0.000000 4.341486 4.476153 4.746781 2.416022 2.789759 1.394877 2.416054 0.000000 3.026550 5.381310 4.971891 2.789678 2.415821 2.415917 1.394830 1.394888 0.000000 5.485127 1.772791 1.248850 1.454316 2.468710 2.466723 3.747329 3.746128 4.243992 0.000000 3.091979 4.460542 2.463035 2.159454 1.087628 3.404172 2.151262 3.877370 3.398948 2.692886 0.000000 5.951577 2.656044 3.969969 2.182031 3.417076 1.085039 3.873860 2.123167 3.379689 2.729978 4.326469 0.000000 5.179376 5.048518 5.705144 3.400545 3.875942 2.154558 3.400159 1.086182 2.153926 4.619267 4.963550 2.435053 0.000000 3.120226 6.426012 6.041238 3.876637 3.408974 3.392830 2.167621 2.142006 1.087133 5.330925 4.306930 4.258167 2.461135 0.000000 2.0352343 0.2677958 0.2366566 -9.94474 -9.94384 -9.93915 -9.93815 -9.20693 -7.03161 -7.02006 -7.01815 -1.00041 -0.83382 -0.80566 -0.74216 -0.72743 -0.65700 -0.61984 -0.57569 -0.52745 -0.49157 -0.46147 -0.44268 -0.42049 -0.41451 -0.39933 -0.39783 -0.36643 -0.34956 -0.33376 -0.29650 -0.29581 -0.29267 -0.26735 -0.25306 -0.25044 -0.23375 -0.12397 -0.07185 -0.07132 -0.02944 -0.00868 0.03238 0.03797 0.04400 0.08494 0.09485 0.11777 0.13172 0.15180 0.16077 0.18709 0.20289 0.23236 0.24249 0.24591 0.25304 0.27826 0.30604 0.31667 0.34223 0.34666 0.35016 0.35987 0.36815 0.36904 0.38734 0.40266 0.41359 0.41984 0.43668 0.45844 0.46344 0.48313 0.49945 0.56347 0.60762 0.61177 0.63170 0.65315 0.65876 0.66092 0.72495 0.73782 0.74346 0.75655 0.82713 0.85173 0.88215 0.91376 0.93428 0.96942 1.00493 1.04666 1.08496 1.13423 1.18497 1.24041 1.28097 1.43073 1.62740 5.85546 5.88423 5.90631 8.80728 13.06607 22.22725 22.44965 22.51774 22.55786 22.63583 22.66457 22.76305 41.49967 217.71784 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 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 -100.72644 -18.79299 -10.04778 -9.97465 -9.95610 -9.94474 -9.94384 -9.93915 -9.93815 -9.20693 -7.03161 -7.02006 -7.01815 -1.00041 -0.83382 -0.80566 -0.74216 -0.72743 -0.65700 -0.61984 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.03531 0.96620 0.84169 0.94245 1.06159 0.46626 0.62154 0.84323 0.01727 0.02229 0.02495 0.74385 1.22398 0.97496 1.00957 1.09714 0.90029 1.78999 1.79761 1.80027 0.22793 0.22719 0.22766 0.76455 0.86262 0.88953 0.69046 0.82271 0.93942 1.13257 0.85909 0.98181 0.86201 1.31497 1.06177 0.98166 0.41682 0.18625 0.34808 1.17429 0.81394 0.76255 0.34379 0.89127 0.94097 0.81382 -0.19482 -0.23560 0.22450 1.17436 0.81393 0.75787 0.54040 0.90582 0.97517 0.74715 -0.03188 0.20795 0.17979 1.17436 0.81399 0.75609 0.54506 0.95400 0.93653 0.73631 0.13937 0.05449 0.22369 1.17444 0.81401 0.74420 0.67360 0.86578 0.89838 0.80827 0.04094 0.05597 0.29092 1.17438 0.81411 0.75952 0.50057 0.91983 0.95201 0.75419 -0.05904 0.15847 0.23243 1.17440 0.81404 0.76245 0.50341 0.96066 0.91338 0.74414 0.14556 -0.06785 0.20255 1.17463 0.81375 0.78793 0.59300 0.89033 0.86089 0.72382 0.08773 0.09574 0.20203 0.51016 0.19357 0.51470 0.22041 0.51770 0.23292 0.51638 0.22189 2.3260 3.1364 -0.0004 3.9048 -81.9612 -75.2302 -80.6839 -3.4383 0.0043 -0.0027 -2.6694 4.0616 -1.3921 -3.4383 0.0043 -0.0027 -48.6736 73.0650 -0.0934 -7.8738 27.5713 -0.0261 -34.3414 15.3284 -0.0249 0.0035 -2919.9075 -784.9163 -102.5853 186.9897 0.0485 231.4187 0.0301 -0.0030 0.0549 -601.0523 -525.5066 -163.5924 0.0036 0.0120 92.2617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.272672 0.000000 5.706204 2.722627 0.000000 4.437239 2.862516 2.437461 0.000000 3.092767 4.189468 2.877736 1.426550 0.000000 4.975726 3.104642 3.708927 1.416872 2.465734 0.000000 2.150621 5.301423 4.281778 2.441944 1.405382 2.825109 0.000000 4.434088 4.507704 4.877931 2.441764 2.830620 1.409177 2.440000 0.000000 3.102576 5.446782 5.120336 2.831168 2.455755 2.454521 1.414787 1.414311 0.000000 5.546174 1.914361 1.229438 1.485176 2.470788 2.558267 3.768475 3.830727 4.314261 0.000000 3.178443 4.536319 2.541378 2.179413 1.093466 3.448572 2.187785 3.923899 3.454838 2.639626 0.000000 6.068611 2.592872 4.023376 2.175454 3.452960 1.092920 3.917990 2.181590 3.448142 2.794461 4.344652 0.000000 5.271955 5.076806 5.843216 3.435551 3.925041 2.173764 3.429459 1.094460 2.170485 4.726215 5.018353 2.516475 0.000000 3.169674 6.499733 6.192617 3.924811 3.445706 3.444199 2.184021 2.180811 1.093646 5.407729 4.360648 4.351507 2.500547 0.000000 1.9405372 0.2570551 0.2269870 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= 115 115 116 116 116 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2435 LenP2D= 8642. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 9.50D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 116 116 116 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -815.102857384949 -814.709397204073 0.393460180876 -815.108726787785 -0.399329583712 -815.300567586053 -0.191840798268 -815.309277772776 -0.008710186723 -815.310859377314 -0.001581604538 -815.312852066981 -0.001992689667 -815.312949463166 -0.000097396185 -815.312971148627 -0.000021685461 -815.312972664922 -0.000001516295 -815.312973183837 -0.000000518915 -815.312973209886 -0.000000026049 -815.312973213654 -0.000000003768 -815.312973213951 -0.000000000298 -815.312973213963 -0.000000000011 -815.312973213954 0.000000000009 -815.312973214 16 8.048995467777e+02 -2.937674147904e+03 8.066638565932e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24836274. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.15130226e-01 1.23396911e+00 -1.73635500e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 17 8 6 6 6 6 6 6 6 1 1 1 1 0.017667289 -0.013756081 0.000011816 -0.024100653 0.024205049 0.000020823 -0.011875740 0.001255998 -0.000031562 -0.011082658 0.025485094 0.000044463 0.008482484 -0.019746778 -0.000012245 0.002395256 0.020025111 0.000002144 -0.007803379 0.001502767 -0.000030186 -0.001235435 0.006899420 -0.000031253 0.014031904 0.011569277 0.000021521 0.019072197 -0.058847012 0.000000987 -0.004277945 -0.003365092 0.000000805 -0.008409022 -0.000792006 -0.000004545 0.001569648 0.005354226 0.000001830 0.005566054 0.000210026 0.000005404 0.058847012 0.013701332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.325947998690 -815.325960799985 -0.000012801295 -815.325944602934 0.000016197051 -815.325975476602 -0.000030873668 -815.325977947169 -0.000002470567 -815.325978015904 -0.000000068735 -815.325978030871 -0.000000014966 -815.325978031679 -0.000000000809 -815.325978031713 -0.000000000034 -815.325978031717 -0.000000000004 -815.325978031725 -0.000000000008 -815.325978032 11 8.043396227599e+02 -2.916782374762e+03 7.965632860139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24835483. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 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 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 -100.705213 -18.816556 -10.061080 -9.986373 -9.970220 -9.955918 -9.955658 -9.950279 -9.949095 -9.184000 -7.008461 -6.997493 -6.995995 -1.021587 -0.829028 -0.770188 -0.733473 -0.727673 -0.654708 -0.620869 -0.580177 -0.524348 -0.490711 -0.461292 -0.439398 -0.424270 -0.414480 -0.405842 -0.398217 -0.366972 -0.359627 -0.333657 -0.293682 -0.283034 -0.281208 -0.272157 -0.264619 -0.254865 -0.238193 -0.131562 -0.090013 -0.079251 -0.042280 -0.038535 0.030055 0.036068 0.040309 0.070746 0.088006 0.110044 0.123556 0.139735 0.158480 0.172582 0.189142 0.227292 0.230551 0.240375 0.247592 0.274394 0.289316 0.313827 0.332067 0.336019 0.345374 0.350150 0.362146 0.363052 0.385927 0.390687 0.406845 0.414201 0.422398 0.451463 0.461778 0.477953 0.508358 0.559340 0.580497 0.599570 0.617531 0.640980 0.647253 0.660436 0.727803 0.735854 0.750767 0.753888 0.798706 0.833640 0.874069 0.907314 0.929140 0.959700 0.991183 1.031100 1.061811 1.122116 1.150928 1.231756 1.265827 1.415847 1.621934 5.872307 5.911676 5.927420 8.766503 12.855225 22.220828 22.436198 22.503007 22.545239 22.610677 22.644592 22.730040 41.479961 217.661124 137.016876 29.116004 15.956444 15.957475 15.954644 15.955242 15.954002 15.954519 15.955557 21.398282 20.480924 20.496021 20.497329 2.707757 1.517647 2.544979 1.926612 1.551856 0.813990 1.713054 1.435177 1.637970 1.368921 1.481592 1.958034 1.243215 1.445365 2.053762 1.272325 1.158592 1.459837 1.237612 1.131921 2.339761 2.217141 1.293577 2.564947 0.590340 0.810507 1.820383 1.356816 1.414712 2.783069 1.825623 0.281338 0.306875 0.306275 1.700128 1.300145 1.211620 1.284826 1.404319 1.197145 1.361249 1.386006 1.523040 1.277165 1.285014 1.475216 1.303328 1.569765 1.349379 1.856743 1.428084 1.407632 2.125590 2.047968 1.526098 2.496837 2.057191 2.218411 1.500125 1.761582 1.504125 2.113723 1.919302 2.910576 2.312110 2.964602 2.219574 2.733017 2.655533 2.579569 3.115025 2.662926 2.255885 2.854320 1.658875 2.671971 2.468379 2.676038 2.726240 2.835722 2.876590 2.844538 3.192583 2.391561 3.209883 2.356124 2.749541 2.688980 2.871142 5.129900 16.520357 16.571245 16.516149 34.804081 2.867622 57.394779 57.396721 57.384775 57.402929 57.386832 57.395966 57.381009 105.844346 561.869263 8.043396227599D+02 PT473.200S Tue Jun 6 17:10:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O C C C C C C C H H H H 0.157242 0.010254 -0.145027 0.465285 -0.270567 -0.333885 -0.366503 -0.206468 -0.152748 -0.229859 0.296269 0.264893 0.249380 0.261733 0.00000 -9.95592 -9.95566 -9.95028 -9.94909 -9.18400 -7.00846 -6.99749 -6.99600 -1.02159 -0.82903 -0.77019 -0.73347 -0.72767 -0.65471 -0.62087 -0.58018 -0.52435 -0.49071 -0.46129 -0.43940 -0.42427 -0.41448 -0.40584 -0.39822 -0.36697 -0.35963 -0.33366 -0.29368 -0.28303 -0.28121 -0.27216 -0.26462 -0.25486 -0.23819 -0.13156 -0.09001 -0.07925 -0.04228 -0.03854 0.03005 0.03607 0.04031 0.07075 0.08801 0.11004 0.12356 0.13974 0.15848 0.17258 0.18914 0.22729 0.23055 0.24037 0.24759 0.27439 0.28932 0.31383 0.33207 0.33602 0.34537 0.35015 0.36215 0.36305 0.38593 0.39069 0.40684 0.41420 0.42240 0.45146 0.46178 0.47795 0.50836 0.55934 0.58050 0.59957 0.61753 0.64098 0.64725 0.66044 0.72780 0.73585 0.75077 0.75389 0.79871 0.83364 0.87407 0.90731 0.92914 0.95970 0.99118 1.03110 1.06181 1.12212 1.15093 1.23176 1.26583 1.41585 1.62193 5.87231 5.91168 5.92742 8.76650 12.85523 22.22083 22.43620 22.50301 22.54524 22.61068 22.64459 22.73004 41.47996 217.66112 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 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 -100.70521 -18.81656 -10.06108 -9.98637 -9.97022 -9.95592 -9.95566 -9.95028 -9.94909 -9.18400 -7.00846 -6.99749 -6.99600 -1.02159 -0.82903 -0.77019 -0.73347 -0.72767 -0.65471 -0.62087 -0.58018 -0.52435 -0.49071 -0.46129 -0.43940 -0.42427 -0.41448 -0.40584 -0.39822 -0.36697 -0.35963 -0.33366 -0.29368 -0.28303 -0.28121 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-0.17243 0.57643 -1.00569 -0.16800 0.76243 0.00020 0.60170 -0.00023 -0.88285 0.00055 1.81132 1.15449 -0.00060 0.98773 1.44460 0.00698 0.32080 0.33737 -0.77160 -0.00051 -0.71485 0.00007 -0.17063 0.31062 -0.08465 -3.03881 -0.27811 1.95697 1.23284 -0.01931 1.13852 -0.00094 -0.22892 0.00064 0.42219 0.00195 0.75700 0.13484 0.24418 -0.39417 -1.15463 -0.26628 -0.87069 1.01766 0.66569 -1.94900 -2.02368 3.22369 -0.34780 -2.47717 -0.04143 0.00001 -0.02877 0.01254 -0.03964 -0.29238 -0.07362 0.11936 0.05684 -0.11562 0.05934 0.01488 -0.07434 -0.00621 -0.00527 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.03704 0.96126 0.83161 0.93566 1.06193 0.48308 0.63522 0.85154 0.01636 0.02226 0.02592 0.74386 1.22398 0.97494 1.01046 1.09042 0.91878 1.79092 1.79581 1.80013 0.22864 0.22803 0.22827 0.76709 0.83152 0.88110 0.76995 0.83897 0.97078 1.13258 0.85905 0.98741 0.85123 1.27665 1.07804 1.00427 0.38690 0.18075 0.34732 1.17437 0.81400 0.75920 0.39546 0.86702 0.92845 0.81084 -0.17407 -0.23072 0.23663 1.17441 0.81396 0.75864 0.55799 0.89590 0.96610 0.74214 -0.02190 0.19578 0.19396 1.17441 0.81402 0.75760 0.55919 0.95285 0.92104 0.72770 0.11761 0.05739 0.21626 1.17454 0.81401 0.74667 0.67246 0.84233 0.88112 0.79995 0.06148 0.05046 0.28057 1.17441 0.81414 0.75922 0.51680 0.90838 0.94705 0.75081 -0.05903 0.15174 0.23664 1.17445 0.81408 0.76306 0.52443 0.95541 0.90172 0.73754 0.13395 -0.05546 0.20840 1.17478 0.81374 0.78948 0.60525 0.85873 0.84627 0.69890 0.09796 0.09856 0.18842 0.50772 0.20136 0.50801 0.22148 0.51306 0.23978 0.51212 0.22710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O C C C C C C C H H H H 0.138128 -0.093646 -0.104208 0.418815 -0.276977 -0.298068 -0.323609 -0.200160 -0.157576 -0.172080 0.290926 0.270507 0.247161 0.260786 0.00000 1.22373191e+00 1.05352362e+00 -1.13562303e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1104 2.6778 -0.0003 4.1043 -85.5400 -74.3445 -81.2781 -1.7006 0.0009 -0.0009 -5.1525 6.0430 -0.8906 -1.7006 0.0009 -0.0009 -34.8700 72.9482 -0.0144 -8.6944 24.5589 0.0009 -35.0060 15.1655 -0.0031 -0.0010 -3085.1446 -819.3362 -103.8906 213.0446 -0.1253 251.2515 0.0364 -0.1466 0.0512 -622.4007 -548.3875 -170.6411 0.0034 -0.0410 99.2264 0 -815.325978 2.592E-9 2.607E-4 -3.8307281,4.49285,-0.6621219,-1.2643365,0.0006838,-0.000637 C01 [X(C7H4Cl1I1O1)] 1.2237319 1.0535236 -0.0001136 @ -0.000006169 -0.000006006 -0.000000226 -0.000355659 0.000097301 -0.000012382 -0.000247456 -0.000353792 -0.000022749 -0.000154494 -0.000792537 -0.000017541 -0.000518656 0.000392347 -0.000001119 -0.000244159 0.000164189 0.000000256 0.000572497 -0.000454593 0.000000664 0.000228365 0.000378346 0.000000715 -0.000107095 0.000100216 -0.000000534 0.000639228 0.000389950 0.000054514 0.000021568 -0.000129275 -0.000000463 0.000032459 0.000117065 -0.000001730 0.000009096 0.000039297 0.000000092 0.000130475 0.000057492 0.000000503 262.4317699999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074378 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4ClIO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.4317699999999 0 1 AuxInfo=1/0/N:8,6,9,5,4,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32672.inp" -scrdir="/scratch/" chk=000074378-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 000074378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 16 12 12 12 12 12 12 12 1 1 1 1 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000729 0.000267 0.006654 0.002203 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.797055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.5535004324 117 263 117 39 39 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.272671 0.000000 5.706203 2.722627 0.000000 4.437239 2.862515 2.437461 0.000000 3.092767 4.189468 2.877735 1.426550 0.000000 4.975726 3.104641 3.708926 1.416872 2.465735 0.000000 2.150620 5.301423 4.281777 2.441945 1.405382 2.825110 0.000000 4.434088 4.507703 4.877931 2.441764 2.830620 1.409177 2.440001 0.000000 3.102575 5.446782 5.120336 2.831168 2.455755 2.454522 1.414788 1.414311 0.000000 5.546174 1.914361 1.229438 1.485176 2.470788 2.558267 3.768476 3.830726 4.314261 0.000000 3.178443 4.536318 2.541377 2.179413 1.093466 3.448572 2.187784 3.923898 3.454837 2.639626 0.000000 6.068611 2.592871 4.023376 2.175454 3.452960 1.092920 3.917991 2.181590 3.448142 2.794460 4.344652 0.000000 5.271954 5.076806 5.843215 3.435550 3.925041 2.173764 3.429459 1.094460 2.170484 4.726215 5.018352 2.516475 0.000000 3.169673 6.499733 6.192617 3.924812 3.445706 3.444200 2.184021 2.180812 1.093646 5.407730 4.360648 4.351508 2.500547 0.000000 C7H4ClIO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 1.9405375 0.2570551 0.2269871 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= 2556 NPrTT= 12609 LenC2= 2435 LenP2D= 8642. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 9.50D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 116 116 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -815.153858422304 -814.845739730010 0.308118692293 -815.156730624467 -0.310990894457 -815.309834352579 -0.153103728112 -815.320532575789 -0.010698223210 -815.324306950747 -0.003774374958 -815.325881838551 -0.001574887804 -815.325971874479 -0.000090035928 -815.325991977023 -0.000020102545 -815.325993248552 -0.000001271528 -815.325994045056 -0.000000796505 -815.325994075913 -0.000000030857 -815.325994082442 -0.000000006529 -815.325994082788 -0.000000000346 -815.325994082814 -0.000000000026 -815.325994082817 -0.000000000004 -815.325994083 16 8.043395521289e+02 -2.916782198556e+03 7.965631519120e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24835905. IVT= 61471 IEndB= 61471 NGot= 4160749568 MDV= 4136858942 LenX= 4136858942 LenY= 4136844812 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749307 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=24821681. 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= 6903 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.76D-15 2.22D-09 XBig12= 3.98D+02 1.14D+01. AX will form 45 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.76D-15 2.22D-09 XBig12= 1.40D+02 3.26D+00. 42 vectors produced by pass 2 Test12= 6.76D-15 2.22D-09 XBig12= 7.14D-01 2.59D-01. 42 vectors produced by pass 3 Test12= 6.76D-15 2.22D-09 XBig12= 9.57D-04 3.99D-03. 37 vectors produced by pass 4 Test12= 6.76D-15 2.22D-09 XBig12= 4.21D-07 1.00D-04. 11 vectors produced by pass 5 Test12= 6.76D-15 2.22D-09 XBig12= 3.11D-11 8.11D-07. 2 vectors produced by pass 6 Test12= 6.76D-15 2.22D-09 XBig12= 2.98D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 221 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.920 8.914 110.834 0.016 0.001 35.207 335.106 31.054 259.404 0.025 0.002 49.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT271.800S Tue Jun 6 17:11:37 2017 -100.70521 -18.81655 -10.06108 -9.98638 -9.97022 -9.95592 -9.95566 -9.95028 -9.94910 -9.18400 -7.00846 -6.99750 -6.99600 -1.02158 -0.82903 -0.77019 -0.73347 -0.72768 -0.65471 -0.62087 -0.58018 -0.52435 -0.49071 -0.46129 -0.43940 -0.42427 -0.41448 -0.40584 -0.39822 -0.36698 -0.35963 -0.33366 -0.29368 -0.28304 -0.28120 -0.27216 -0.26462 -0.25490 -0.23819 -0.13156 -0.09002 -0.07926 -0.04228 -0.03853 0.03005 0.03606 0.04030 0.07075 0.08800 0.11005 0.12355 0.13973 0.15848 0.17256 0.18913 0.22727 0.23055 0.24035 0.24758 0.27437 0.28931 0.31383 0.33206 0.33602 0.34538 0.35013 0.36215 0.36302 0.38594 0.39069 0.40685 0.41422 0.42239 0.45147 0.46177 0.47794 0.50836 0.55936 0.58050 0.59956 0.61755 0.64098 0.64727 0.66045 0.72780 0.73586 0.75080 0.75391 0.79871 0.83368 0.87407 0.90733 0.92913 0.95969 0.99116 1.03109 1.06183 1.12213 1.15091 1.23174 1.26581 1.41585 1.62195 5.87235 5.91165 5.92742 8.76650 12.85524 22.22083 22.43620 22.50301 22.54523 22.61067 22.64459 22.73004 41.47996 217.66112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O C C C C C C C H H H H 0.138129 -0.093583 -0.104208 0.418814 -0.277037 -0.298046 -0.323627 -0.200149 -0.157578 -0.172118 0.290925 0.270533 0.247159 0.260785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I Cl O C C C C C C C 0.138129 -0.093583 -0.104208 0.418814 0.013888 -0.027513 -0.323627 0.047010 0.103207 -0.172118 0.00000 -8.87209691e-01 1.34924153e+00 1.13479927e-04 1.83919819e+02 8.91439901e+00 1.10833524e+02 1.59620695e-02 1.46988077e-03 3.52065387e+01 -16.6866 -8.8985 -6.6614 -0.0007 -0.0006 0.0005 29.0592 108.2050 133.4436 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 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 28.8946 108.2009 133.4322 164.4924 190.5601 257.6054 338.3781 383.6387 408.9137 465.4001 490.1115 639.0409 639.4485 658.8376 687.1432 806.9600 873.4308 922.0966 943.1351 981.5222 997.6605 1063.7905 1102.3678 1183.4964 1194.2584 1293.7170 1378.2612 1397.5372 1453.4086 1560.6628 1591.3055 1710.9326 3152.6669 3172.3216 3173.4600 3185.7879 16.6281 14.9166 5.6362 4.5240 20.9253 6.4626 8.0969 15.1244 3.2801 4.9934 8.7125 7.2695 6.2221 8.7265 2.2732 1.4586 8.8623 1.4056 1.4184 5.9974 1.3625 2.3500 1.5838 1.3857 1.9653 1.2709 7.9364 2.9289 2.2084 6.3154 6.5676 12.9785 1.0880 1.0935 1.0935 1.0980 0.0082 0.1029 0.0591 0.0721 0.4477 0.2527 0.5462 1.3115 0.3232 0.6372 1.2331 1.7491 1.4990 2.2318 0.6324 0.5596 3.9834 0.7042 0.7434 3.4042 0.7990 1.5669 1.1340 1.1436 1.6515 1.2533 8.8825 3.3704 2.7485 9.0629 9.7986 22.3841 6.3712 6.4838 6.4882 6.5659 0.0260 1.9127 0.0011 0.9577 0.3275 0.0665 20.1814 15.8427 0.8757 8.9117 0.1572 1.6464 0.0052 207.9791 46.0341 38.3383 67.4883 7.7327 5.7964 12.1784 0.1888 32.5577 4.8094 135.9870 163.0361 0.7908 0.6252 50.2101 18.2481 42.1764 8.6771 249.1753 3.8799 0.2591 3.2947 5.7012 53 17 8 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.45 0.00 0.00 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