Gaussian 09 GINC-KIMIK2133 CBGUSER 000092357 EM64L-G09RevD.01 20-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 141.512 0 1 AuxInfo=1/0/N:7,8,6,9,5,1,4,3,2/E:(1,2)/CRV:4.3,8.1/rA:17ClOO1NCCCCC3HHHHHHHH/rB:;;s1;s4;s2s5;s5;s5;s2s3s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31511.inp" -scrdir="/scratch/" chk=000092357.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 000092357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 4 6 9 9 5 9 6 7 8 10 11 12 13 14 15 16 17 1.7074 1.4408 1.3738 1.2231 1.4376 1.3776 1.5282 1.5357 1.5288 1.0945 1.0961 1.0956 1.0962 1.0959 1.0956 1.096 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 5 4 4 4 6 6 7 2 2 2 5 5 10 5 5 5 12 12 13 5 5 5 15 15 16 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 9 9 6 7 8 7 8 8 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 4 4 108.224 124.6074 122.5159 111.8555 100.2287 110.7474 113.6098 110.3428 111.2234 110.3127 105.0884 109.3481 107.2521 113.3497 113.0349 108.5108 111.0869 111.5862 111.1611 107.8412 107.7717 107.2036 111.4268 111.261 111.0483 107.2168 107.7638 107.9408 123.3361 108.6294 128.0309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 9 9 9 6 6 1 1 1 9 9 9 1 1 5 5 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 9 9 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 10 11 3 4 6 7 8 6 7 8 2 3 2 3 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 -21.3873 -143.3747 99.1488 -170.9489 9.688 172.1609 -71.3452 53.4542 -19.1903 97.3036 -137.8971 175.9937 -3.3308 7.0697 -172.2547 23.78 143.1293 -92.8619 -93.0161 26.3331 150.3419 144.2216 -96.4292 27.5796 -174.541 -54.1631 65.4557 -64.4829 55.895 175.5139 58.8107 179.1886 -61.1926 -67.2042 52.3919 172.6502 -179.3919 -59.7958 60.4625 57.8284 177.4246 -62.3172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 102 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2680 LenP2D= 9588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.30D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00381 0.00414 0.01193 0.01801 0.03940 0.04212 0.04805 0.05495 0.05588 0.05614 0.05667 0.05769 0.06311 0.08005 0.10128 0.11292 0.12776 0.15814 0.15998 0.16003 0.16023 0.16187 0.16448 0.18249 0.19221 0.21999 0.25369 0.27438 0.29038 0.29518 0.29858 0.34072 0.34120 0.34148 0.34155 0.34170 0.34186 0.34278 0.34727 0.34906 0.40620 0.42380 0.48588 0.96454 RFO step: Lambda=-2.61148175D-06. 1 2 3 0.00191703 0.00000274 0.00000000 0.00006075 0.00006069 0.00006069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D36 D37 D38 D39 D40 D41 D42 3.42935 2.82840 2.69928 2.33452 2.83271 2.67042 2.94926 2.92224 2.90216 2.07909 2.08595 2.08736 2.08765 2.08579 2.08616 2.08472 2.08797 1.88814 2.07912 2.05384 1.98042 1.67760 1.95340 1.94739 1.95112 1.96015 1.95750 1.84445 1.87280 1.88699 1.97156 1.94397 1.93826 1.91930 1.93956 1.93228 1.89273 1.88606 1.89256 1.93035 1.93435 1.92325 1.89072 1.88299 1.90098 2.16801 1.84207 2.27267 -0.39908 -2.50721 1.68408 -3.05570 0.05706 -3.08086 -1.04822 1.16148 -0.54589 1.48674 -2.58674 2.88112 -0.29170 0.33677 -2.83605 0.53538 2.57792 -1.50973 -1.49908 0.54345 2.73899 2.56599 -1.67467 0.52087 -3.10037 -1.00447 1.09985 -1.24094 0.85497 2.95928 0.97860 3.07451 -1.10436 -1.23965 0.85763 2.96308 -3.10067 -1.00340 1.10206 0.96782 3.06509 -1.11264 -0.00026 0.00026 -0.00050 0.00028 0.00022 0.00054 0.00024 0.00016 -0.00003 0.00002 0.00001 0.00004 -0.00001 0.00004 0.00004 0.00001 0.00006 0.00011 -0.00010 0.00007 0.00000 -0.00016 -0.00003 0.00008 0.00011 0.00004 -0.00005 0.00006 -0.00009 -0.00002 0.00005 -0.00006 0.00007 0.00003 -0.00007 -0.00014 0.00004 0.00005 0.00009 -0.00006 0.00003 -0.00007 0.00003 0.00004 0.00003 0.00028 0.00000 -0.00028 0.00000 -0.00004 -0.00005 -0.00004 -0.00003 0.00006 0.00010 0.00007 0.00004 0.00007 0.00005 -0.00005 -0.00003 0.00004 0.00006 -0.00004 -0.00009 -0.00001 0.00004 -0.00001 0.00006 -0.00003 -0.00008 0.00000 0.00004 0.00007 0.00004 -0.00011 -0.00008 -0.00011 0.00000 0.00003 0.00000 -0.00005 -0.00003 -0.00002 0.00008 0.00010 0.00011 -0.00007 -0.00005 -0.00004 -0.00155 -0.00013 -0.00101 0.00030 -0.00027 0.00058 0.00044 0.00054 0.00010 0.00007 0.00020 0.00013 0.00006 0.00021 0.00011 0.00014 0.00011 0.00000 -0.00065 -0.00008 0.00058 -0.00065 -0.00124 -0.00001 0.00118 0.00054 0.00007 0.00040 -0.00066 0.00006 0.00018 -0.00009 0.00010 -0.00007 -0.00025 -0.00026 0.00026 0.00020 0.00015 -0.00008 0.00035 -0.00050 0.00018 0.00002 0.00004 0.00083 -0.00013 -0.00069 -0.00023 -0.00031 -0.00009 -0.00025 0.00099 0.00019 0.00079 -0.00010 0.00149 0.00209 0.00120 -0.00036 0.00102 -0.00148 -0.00010 -0.00068 -0.00114 -0.00093 0.00066 0.00020 0.00041 -0.00084 -0.00130 -0.00109 -0.00278 -0.00267 -0.00282 -0.00360 -0.00348 -0.00363 -0.00184 -0.00172 -0.00187 0.00104 0.00143 0.00137 0.00153 0.00192 0.00186 -0.00058 -0.00018 -0.00024 0.00037 0.00034 -0.00099 0.00001 0.00131 0.00113 0.00038 0.00014 -0.00031 -0.00001 -0.00017 -0.00005 -0.00009 -0.00015 -0.00001 -0.00011 0.00005 0.00032 -0.00026 -0.00061 -0.00086 0.00001 0.00064 -0.00024 -0.00019 -0.00031 0.00009 0.00013 -0.00034 -0.00041 0.00065 -0.00066 0.00056 0.00054 -0.00014 -0.00091 0.00020 0.00010 0.00024 -0.00042 0.00001 0.00006 0.00012 0.00005 0.00019 0.00048 0.00043 -0.00093 0.00096 0.00030 0.00006 -0.00080 -0.00133 0.00271 0.00270 0.00313 -0.00026 -0.00027 0.00015 -0.00178 -0.00231 0.00102 0.00049 -0.00031 -0.00029 0.00044 -0.00098 -0.00095 -0.00022 -0.00068 -0.00066 0.00007 -0.00106 -0.00054 -0.00095 -0.00081 -0.00030 -0.00070 -0.00132 -0.00080 -0.00120 -0.00012 -0.00025 0.00004 0.00017 0.00004 0.00033 0.00061 0.00049 0.00077 -0.00118 0.00022 -0.00202 0.00031 0.00103 0.00169 0.00086 0.00068 -0.00021 0.00006 0.00004 0.00009 -0.00003 0.00006 0.00009 0.00003 0.00017 0.00038 -0.00061 -0.00040 -0.00003 -0.00060 -0.00064 -0.00024 0.00099 0.00021 0.00017 0.00066 -0.00101 -0.00043 0.00079 -0.00075 0.00067 0.00046 -0.00038 -0.00118 0.00046 0.00030 0.00039 -0.00050 0.00035 -0.00044 0.00029 0.00008 0.00023 0.00133 0.00031 -0.00161 0.00069 -0.00005 -0.00005 -0.00102 -0.00029 0.00292 0.00352 0.00306 0.00116 0.00176 0.00130 -0.00219 -0.00134 -0.00038 0.00047 -0.00104 -0.00144 -0.00053 -0.00034 -0.00074 0.00017 -0.00155 -0.00195 -0.00104 -0.00386 -0.00322 -0.00378 -0.00439 -0.00376 -0.00431 -0.00317 -0.00253 -0.00309 0.00093 0.00120 0.00143 0.00168 0.00195 0.00218 0.00003 0.00030 0.00053 3.42817 2.82863 2.69726 2.33484 2.83374 2.67211 2.95012 2.92291 2.90195 2.07915 2.08599 2.08744 2.08762 2.08585 2.08626 2.08475 2.08814 1.88852 2.07851 2.05344 1.98040 1.67700 1.95276 1.94715 1.95211 1.96035 1.95767 1.84511 1.87178 1.88656 1.97234 1.94322 1.93893 1.91976 1.93917 1.93110 1.89320 1.88635 1.89295 1.92985 1.93470 1.92281 1.89101 1.88306 1.90121 2.16934 1.84238 2.27106 -0.39839 -2.50727 1.68403 -3.05672 0.05676 -3.07794 -1.04470 1.16454 -0.54474 1.48850 -2.58544 2.87893 -0.29304 0.33639 -2.83558 0.53434 2.57648 -1.51026 -1.49943 0.54271 2.73916 2.56443 -1.67662 0.51983 -3.10423 -1.00769 1.09607 -1.24534 0.85121 2.95497 0.97544 3.07198 -1.10744 -1.23871 0.85883 2.96452 -3.09899 -1.00145 1.10424 0.96784 3.06539 -1.11211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000540 0.000123 0.008749 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.653585e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 4 6 9 9 5 9 6 7 8 10 11 12 13 14 15 16 17 1.8147 1.4967 1.4284 1.2354 1.499 1.4131 1.5607 1.5464 1.5358 1.1002 1.1038 1.1046 1.1047 1.1038 1.104 1.1032 1.1049 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-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 = 0.0001 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 6 1 1 5 4 4 4 6 6 7 2 2 2 5 5 10 5 5 5 12 12 13 5 5 5 15 15 16 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 9 9 6 7 8 7 8 8 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 4 4 108.1827 119.1248 117.6765 113.4699 96.1196 111.9215 111.5773 111.791 112.3081 112.1565 105.679 107.3033 108.1163 112.9619 111.3812 111.0543 109.9679 111.1285 110.7112 108.4455 108.0632 108.4359 110.6011 110.8299 110.1943 108.3303 107.8872 108.9181 124.2177 105.5429 130.2146 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 9 9 9 6 6 1 1 1 9 9 9 1 1 5 5 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 9 9 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 10 11 3 4 6 7 8 6 7 8 2 3 2 3 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -22.8658 -143.6527 96.4908 -175.0787 3.2691 -176.5201 -60.0586 66.548 -31.2773 85.1841 -148.2092 165.0761 -16.713 19.2953 -162.4938 30.6752 147.7038 -86.5011 -85.8912 31.1374 156.9325 147.0201 -95.9513 29.8438 -177.6383 -57.5518 63.0168 -71.1007 48.9859 169.5545 56.0698 176.1564 -63.2751 -71.0265 49.1384 169.7722 -177.6553 -57.4904 63.1434 55.4518 175.6167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.512 AuxInfo=1/0/N:7,8,6,9,5,1,4,3,2/E:(1,2)/CRV:4.3,8.1/rA:17ClOO1NCCCCC3HHHHHHHH/rB:;;s1;s4;s2s5;s5;s5;s2s3s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.870741 0.000000 3.086592 2.286889 0.000000 1.707374 2.234741 2.338709 0.000000 2.787488 2.357435 3.516363 1.437636 0.000000 3.949616 1.440757 3.451255 2.276513 1.528213 0.000000 3.384746 3.187260 4.282156 2.447283 1.535655 2.515023 0.000000 3.272765 3.635687 4.704872 2.482871 1.528827 2.522757 2.515067 0.000000 2.709501 1.373785 1.223052 1.377567 2.332166 2.280580 3.222760 3.580865 0.000000 4.829643 2.078131 4.267238 3.194138 2.204376 1.094512 2.592074 3.112720 3.149354 0.000000 4.413778 2.052822 3.911296 2.838399 2.201799 1.096148 3.438045 2.608266 2.837792 1.778004 0.000000 4.401539 3.762890 5.218814 3.396779 2.183891 2.809501 1.095649 2.763521 4.100043 2.506690 3.625859 0.000000 3.683599 2.971904 3.948781 2.689895 2.190529 2.748844 1.096167 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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 H 1S|2S|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 0.74389 1.22395 0.97475 1.01112 1.11536 0.87899 1.80505 1.77508 1.80580 0.22665 0.22967 0.22725 0.95882 0.57410 0.96174 0.94763 0.32807 0.97723 1.13235 0.85929 0.95569 0.86903 1.05240 1.09584 1.29756 0.20677 0.27504 0.43933 1.13249 0.85920 0.97697 0.82669 1.06341 1.27390 1.06116 0.21873 0.42455 0.37423 1.15917 0.83105 0.81304 0.79783 0.98266 0.83308 1.26833 0.15625 0.24350 0.48564 1.17435 0.81404 0.74419 0.39755 0.82827 0.83417 0.91160 -0.02680 -0.02426 -0.01206 1.17433 0.81409 0.74941 0.63073 0.71547 0.93110 0.97840 0.05008 0.11632 0.21587 1.17421 0.81425 0.72616 0.68504 0.92525 0.93494 0.86862 0.20237 0.23516 0.12446 1.17420 0.81428 0.72545 0.69540 0.89990 0.93085 0.90202 0.17425 0.22191 0.18015 1.17438 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4.857665 2.509740 1.535758 2.571748 2.557567 0.000000 2.769919 1.428399 1.235377 1.413126 2.435410 2.369553 3.223497 3.710208 0.000000 4.910202 2.104805 4.348593 3.228234 2.232915 1.100206 2.678012 3.156415 3.223788 0.000000 4.493819 2.118041 4.031612 2.756399 2.215920 1.103836 3.503030 2.650318 2.913513 1.817001 0.000000 4.345024 3.837281 5.231123 3.473183 2.185865 2.909985 1.104581 2.777827 4.150193 2.649562 3.753558 0.000000 3.640677 2.913967 3.846384 2.780133 2.200753 2.751785 1.104736 3.518415 2.994869 2.729677 3.826058 1.792410 0.000000 2.954981 4.056453 4.599309 2.815797 2.194727 3.526952 1.103753 2.845715 3.726290 3.761268 4.369281 1.787295 1.791630 0.000000 3.096038 4.541349 5.262144 2.863945 2.184112 3.530933 2.779828 1.103950 4.228589 4.103834 3.712151 3.065435 3.815987 2.620316 0.000000 3.612627 3.877802 4.883646 2.696777 2.186435 2.810764 3.516453 1.103188 3.805420 3.579081 2.471069 3.812426 4.363530 3.828650 1.789345 0.000000 4.424869 4.244487 5.715865 3.457857 2.179659 2.846989 2.839829 1.104909 4.511410 3.074711 2.878103 2.610689 3.825256 3.260191 1.785726 1.796729 0.000000 1.5853267 1.4882731 0.9314468 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2670 LenP2D= 9521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -859.703756588321 -859.076220920634 0.627535667687 -859.727463134551 -0.651242213917 -859.955666725615 -0.228203591064 -859.959980435207 -0.004313709592 -859.961905851501 -0.001925416294 -859.962213596896 -0.000307745395 -859.962381425170 -0.000167828275 -859.962446293668 -0.000064868498 -859.962460106189 -0.000013812521 -859.962460348476 -0.000000242287 -859.962601465511 -0.000141117035 -859.962601649794 -0.000000184283 -859.962601632148 0.000000017646 -859.962601654794 -0.000000022646 -859.962601656248 -0.000000001454 -859.962601656384 -0.000000000136 -859.962601656387 -0.000000000004 -859.962601656381 0.000000000006 -859.962601656 19 8.575720602144e+02 -3.172654900653e+03 8.828095066608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506861. IVT= 59168 IEndB= 59168 NGot= 4160749568 MDV= 4139203111 LenX= 4139203111 LenY= 4139189674 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43362131e+00 -1.12410610e-01 1.07825214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001230471 0.034164948 -0.002858879 -0.012931360 -0.026010477 -0.006439572 -0.030144330 0.009278537 -0.002040667 -0.003449067 -0.025815339 0.011491912 0.041763674 0.001662211 -0.007230958 0.013262328 -0.013763260 0.010122443 0.002834380 0.002173546 -0.006881454 0.000603581 0.003093982 0.004834384 -0.020417361 0.015822985 -0.001975712 0.001451186 -0.001581773 -0.004202436 0.003392041 0.001036493 0.007047087 0.005076876 -0.003139276 0.000414563 -0.005078057 -0.002761383 -0.002686653 0.001789289 0.005626153 -0.000569170 0.002026269 0.004848236 -0.002733610 -0.002941415 -0.000614177 0.005246833 0.003992438 -0.004021406 -0.001538110 0.041763674 0.011886165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.975509856835 -859.975687251469 -0.000177394635 -859.975674957288 0.000012294181 -859.975691740672 -0.000016783384 -859.975691877697 -0.000000137025 -859.975808475051 -0.000116597354 -859.975808429321 0.000000045731 -859.975808368124 0.000000061197 -859.975808624894 -0.000000256770 -859.975808633805 -0.000000008910 -859.975808634972 -0.000000001167 -859.975808635017 -0.000000000045 -859.975808635031 -0.000000000014 -859.975808635 13 8.568602800372e+02 -3.147620597917e+03 8.708563057850e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505737. IVT= 59168 IEndB= 59168 NGot= 4160749568 MDV= 4139203111 LenX= 4139203111 LenY= 4139189674 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O 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 -100.745379 -18.816735 -18.763034 -14.086711 -10.057976 -9.993314 -9.981897 -9.915601 -9.913352 -9.222164 -7.051643 -7.032904 -7.032307 -1.027473 -0.954060 -0.892423 -0.775428 -0.731139 -0.657764 -0.652905 -0.569273 -0.538682 -0.471744 -0.468410 -0.440540 -0.419292 -0.395577 -0.387581 -0.381584 -0.367401 -0.364730 -0.357555 -0.340737 -0.316101 -0.312322 -0.294015 -0.260329 -0.245857 -0.226314 -0.116195 -0.023672 0.024223 0.066608 0.075305 0.091682 0.098844 0.108415 0.112677 0.136839 0.140438 0.147004 0.160378 0.170211 0.190935 0.194758 0.205632 0.238205 0.257591 0.275499 0.279263 0.290588 0.295612 0.317003 0.327564 0.347184 0.355667 0.368925 0.391763 0.416631 0.426950 0.488500 0.496289 0.536967 0.560553 0.593713 0.619467 0.666583 0.678630 0.732164 0.758392 0.783301 0.792857 0.822408 0.845592 0.877760 0.915224 0.925848 0.946507 0.973110 1.018489 1.061937 1.080265 1.100593 1.110447 1.128195 1.205420 1.231405 1.256652 1.338027 1.614782 1.695247 5.843697 5.872123 5.883031 8.577753 22.352420 22.451328 22.561756 22.610702 22.612413 31.423006 41.478408 41.523446 217.440210 137.017374 29.116255 29.117234 22.047227 15.958184 15.960647 15.957536 15.955824 15.955908 21.400740 20.478069 20.501387 20.502385 2.322292 2.706313 2.285911 2.289095 2.308475 1.591907 1.369911 1.605817 2.109878 1.685134 1.357186 1.341084 1.303497 1.295649 1.874594 1.589739 1.568993 1.632263 1.419660 1.263205 1.946249 2.122391 2.435002 2.349086 2.430683 2.257357 3.082236 2.424736 2.171758 1.303044 1.540728 1.442600 1.227554 1.383486 1.911923 1.373181 1.249493 1.400980 1.112802 1.154265 1.519975 1.678775 1.413948 1.273984 1.619843 1.676053 1.515646 2.564756 1.523956 1.415041 1.871663 1.766142 2.249521 2.644015 1.659543 1.880563 2.296459 1.963517 3.604864 3.105982 2.381148 2.242765 2.383068 3.125849 2.775167 2.601684 2.684067 2.691550 2.777386 3.038296 2.883457 2.851183 2.983121 2.999292 3.015188 3.015081 2.850868 2.865509 2.681294 2.743142 2.595812 2.659702 2.968241 2.786263 2.901534 3.984998 5.023558 5.271163 16.510531 16.539472 16.512965 34.729720 57.396200 57.416032 57.397842 57.393838 57.379760 80.071776 105.849034 105.843882 561.670041 8.568602800372D+02 PT511.300S 2017-06-20T02:37:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C H H H H H H H H 0.234842 -0.183313 -0.211331 -0.570545 0.358950 -0.375800 -0.690465 -0.718423 0.290652 0.237330 0.238208 0.220085 0.241686 0.231899 0.234221 0.237350 0.224656 0.00000 -9.99331 -9.98190 -9.91560 -9.91335 -9.22216 -7.05164 -7.03290 -7.03231 -1.02747 -0.95406 -0.89242 -0.77543 -0.73114 -0.65776 -0.65290 -0.56927 -0.53868 -0.47174 -0.46841 -0.44054 -0.41929 -0.39558 -0.38758 -0.38158 -0.36740 -0.36473 -0.35755 -0.34074 -0.31610 -0.31232 -0.29401 -0.26033 -0.24586 -0.22631 -0.11620 -0.02367 0.02422 0.06661 0.07531 0.09168 0.09884 0.10842 0.11268 0.13684 0.14044 0.14700 0.16038 0.17021 0.19093 0.19476 0.20563 0.23821 0.25759 0.27550 0.27926 0.29059 0.29561 0.31700 0.32756 0.34718 0.35567 0.36892 0.39176 0.41663 0.42695 0.48850 0.49629 0.53697 0.56055 0.59371 0.61947 0.66658 0.67863 0.73216 0.75839 0.78330 0.79286 0.82241 0.84559 0.87776 0.91522 0.92585 0.94651 0.97311 1.01849 1.06194 1.08027 1.10059 1.11045 1.12819 1.20542 1.23141 1.25665 1.33803 1.61478 1.69525 5.84370 5.87212 5.88303 8.57775 22.35242 22.45133 22.56176 22.61070 22.61241 31.42301 41.47841 41.52345 217.44021 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74538 -18.81674 -18.76303 -14.08671 -10.05798 -9.99331 -9.98190 -9.91560 -9.91335 -9.22216 -7.05164 -7.03290 -7.03231 -1.02747 -0.95406 -0.89242 -0.77543 -0.73114 -0.65776 -0.65290 -0.56927 -0.53868 -0.47174 -0.46841 -0.44054 -0.41929 -0.39558 -0.38758 -0.38158 -0.36740 -0.36473 -0.35755 -0.34074 -0.31610 -0.31232 -0.29401 -0.26033 -0.24586 -0.22631 -0.11620 -0.02367 0.02422 0.06661 0.07531 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0.24629 -0.33248 -0.26061 -0.28776 -0.52453 0.79169 0.62786 0.10356 0.41251 0.17863 0.44122 0.16835 0.02234 0.01966 0.01208 -0.00106 0.01412 0.01681 0.01489 0.01555 -0.00727 0.00535 -0.00048 0.00167 0.00095 0.00003 0.00296 0.00005 -0.00002 0.00000 0.00013 0.00075 -0.00017 -0.00012 0.00339 -0.00034 0.00143 -0.00043 0.00092 0.00082 -0.00040 0.00156 -0.00760 0.00210 0.00655 -0.00884 0.01799 -0.02258 0.00055 0.01259 -0.01213 -0.01743 -0.03562 0.05112 -0.09727 -0.01503 -0.07487 0.14980 0.03543 -0.03553 0.01455 0.05041 0.00274 0.00509 0.03350 0.03471 -0.02032 -0.09062 0.11249 -0.70138 0.23515 -0.08199 -0.02071 0.01458 0.61698 -0.43454 -0.87277 1.01265 1.32312 0.50272 0.38469 0.25921 -0.99121 -0.15873 -0.39166 -0.04307 0.06645 -0.52010 0.43338 0.22290 -0.24304 -0.11770 -0.15744 0.29132 -0.07931 -0.13832 -0.21581 -0.40349 -0.26273 -0.20775 -0.70916 -0.64011 0.18482 -0.19856 0.20124 -0.56008 -0.22995 0.10122 -0.20325 -0.27821 -0.53820 -0.23009 -0.97472 -1.08376 -0.36290 0.59459 0.25952 0.89378 0.93260 -1.46575 -1.17552 -0.08029 -0.18933 0.17847 -0.36187 0.10262 -0.08131 0.00158 -0.07643 -0.03275 -0.12521 -0.10042 -0.04770 -0.02722 0.04388 -0.13314 -0.00845 -0.01413 0.00079 -0.00347 -0.01934 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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 0.74390 1.22393 0.97504 1.01118 1.11407 0.89076 1.80469 1.77590 1.80441 0.22705 0.23000 0.22753 0.94973 0.57637 0.94178 0.97114 0.41827 0.96765 1.13249 0.85918 0.96229 0.89505 1.03169 1.07268 1.28332 0.24249 0.29649 0.44586 1.13255 0.85913 0.98251 0.83625 1.05649 1.26269 1.05709 0.22294 0.41518 0.37088 1.15956 0.83071 0.83672 0.85076 0.95119 0.77810 1.22269 0.12425 0.24562 0.46594 1.17448 0.81400 0.74476 0.45070 0.80355 0.81447 0.90477 -0.01601 0.00850 -0.00242 1.17444 0.81409 0.74913 0.65070 0.69612 0.91773 0.96584 0.05474 0.11266 0.20981 1.17423 0.81430 0.72453 0.69797 0.92421 0.93528 0.85730 0.20476 0.23110 0.11989 1.17423 0.81429 0.72500 0.70230 0.89187 0.92639 0.90096 0.16302 0.21530 0.18235 1.17451 0.81431 0.79734 0.13673 0.87882 0.79900 0.79144 0.04995 0.11354 0.15131 0.51295 0.25299 0.51311 0.24696 0.50854 0.27060 0.50837 0.24947 0.50740 0.25655 0.50777 0.25729 0.50812 0.25260 0.50791 0.27487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C H H H H H H H H 0.146589 -0.221547 -0.195717 -0.465547 0.303204 -0.345254 -0.683561 -0.695714 0.293051 0.234058 0.239926 0.220866 0.242156 0.236046 0.234943 0.239282 0.217219 0.00000 2.42427489e+00 -2.65598784e-01 1.01719874e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1619 -0.6751 0.2585 6.2042 -67.7281 -59.1872 -58.3438 -2.3598 -0.9778 -1.3878 -5.9751 2.5658 3.4092 -2.3598 -0.9778 -1.3878 20.0053 -36.8383 5.7423 4.1010 -16.2259 4.6816 -4.2489 -17.3267 0.6286 0.0226 -816.7983 -645.5236 -231.9404 12.9109 -23.1989 -2.6462 0.5700 -10.6222 5.9784 -241.4795 -163.8910 -154.2405 4.3750 -5.9807 4.4983 0 -859.9758086 8.576E-9 2.578E-4 -4.4423195,1.9076456,2.5346739,-1.7544478,-0.7269978,-1.0318028 C01 [X(C5H8Cl1N1O2)] 2.4242749 -0.2655988 0.1017199 @ 0.000060488 -0.000263171 -0.000037904 -0.000272171 0.000538359 -0.000065353 -0.000184457 0.000337927 -0.000061579 0.000054615 0.000643498 0.000188267 0.000695384 0.000030532 -0.000043350 0.000056795 -0.000168456 0.000163967 0.000041412 0.000068442 -0.000304171 -0.000123589 0.000036765 0.000172683 -0.000169810 -0.001243891 -0.000001626 -0.000135170 -0.000032291 -0.000115000 -0.000052072 0.000078397 0.000020230 0.000048168 0.000003915 0.000011738 -0.000026604 -0.000007216 0.000054392 -0.000019415 0.000075627 0.000093259 0.000001673 0.000013665 -0.000041515 -0.000003008 -0.000033456 0.000016138 0.000027759 -0.000078649 -0.000050174 141.512 AuxInfo=1/0/N:7,8,6,9,5,1,4,3,2/E:(1,2)/CRV:4.3,8.1/rA:17ClOO1NCCCCC3HHHHHHHH/rB:;;s1;s4;s2s5;s5;s5;s2s3s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092357 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 141.512 0 1 AuxInfo=1/0/N:7,8,6,9,5,1,4,3,2/E:(1,2)/CRV:4.3,8.1/rA:17ClOO1NCCCCC3HHHHHHHH/rB:;;s1;s4;s2s5;s5;s5;s2s3s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32380.inp" -scrdir="/scratch/" chk=000092357-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 000092357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001315 0.000273 0.039460 0.009057 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.176360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.9282089920 114 260 114 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.512 AuxInfo=1/0/N:7,8,6,9,5,1,4,3,2/E:(1,2)/CRV:4.3,8.1/rA:17ClOO1NCCCCC3HHHHHHHH/rB:;;s1;s4;s2s5;s5;s5;s2s3s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.964068 0.000000 3.145384 2.356077 0.000000 1.814735 2.262521 2.403615 0.000000 2.861519 2.436897 3.624657 1.499005 0.000000 4.040754 1.496726 3.559355 2.276299 1.560683 0.000000 3.325668 3.207719 4.244558 2.523711 1.546380 2.572713 0.000000 3.381673 3.744765 4.857665 2.509740 1.535758 2.571749 2.557567 0.000000 2.769919 1.428399 1.235377 1.413125 2.435411 2.369553 3.223498 3.710208 0.000000 4.910202 2.104805 4.348594 3.228234 2.232915 1.100206 2.678012 3.156415 3.223788 0.000000 4.493819 2.118041 4.031612 2.756399 2.215921 1.103836 3.503031 2.650318 2.913512 1.817001 0.000000 4.345024 3.837281 5.231123 3.473182 2.185864 2.909985 1.104581 2.777827 4.150193 2.649562 3.753558 0.000000 3.640677 2.913966 3.846385 2.780133 2.200753 2.751785 1.104736 3.518415 2.994869 2.729677 3.826058 1.792410 0.000000 2.954981 4.056453 4.599310 2.815797 2.194726 3.526953 1.103753 2.845715 3.726290 3.761267 4.369281 1.787295 1.791631 0.000000 3.096038 4.541349 5.262144 2.863945 2.184112 3.530934 2.779828 1.103951 4.228589 4.103834 3.712151 3.065435 3.815988 2.620316 0.000000 3.612627 3.877801 4.883646 2.696777 2.186435 2.810764 3.516453 1.103189 3.805419 3.579080 2.471068 3.812426 4.363530 3.828650 1.789345 0.000000 4.424869 4.244486 5.715865 3.457857 2.179658 2.846989 2.839829 1.104908 4.511409 3.074710 2.878102 2.610689 3.825255 3.260191 1.785726 1.796729 0.000000 C5H8ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.512 AuxInfo=1/0/N:7,8,6,9,5,1,4,3,2/E:(1,2)/CRV:4.3,8.1/rA:17ClOO1NCCCCC3HHHHHHHH/rB:;;s1;s4;s2s5;s5;s5;s2s3s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.5853267 1.4882731 0.9314468 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= 2775 NPrTT= 13742 LenC2= 2670 LenP2D= 9521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -859.728680983012 -859.105269893453 0.623411089559 -859.732933760048 -0.627663866595 -859.966858641240 -0.233924881192 -859.971403564049 -0.004544922809 -859.975136508540 -0.003732944492 -859.975511055747 -0.000374547207 -859.975670738108 -0.000159682361 -859.975777976339 -0.000107238231 -859.975811343193 -0.000033366854 -859.975812294069 -0.000000950876 -859.975831021251 -0.000018727183 -859.975831210319 -0.000000189068 -859.975831153405 0.000000056914 -859.975831228310 -0.000000074906 -859.975831236567 -0.000000008256 -859.975831236868 -0.000000000301 -859.975831236916 -0.000000000048 -859.975831236926 -0.000000000010 -859.975831237 19 8.568602019907e+02 -3.147620654806e+03 8.708564125864e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22505925. IVT= 59356 IEndB= 59356 NGot= 4160749568 MDV= 4139202923 LenX= 4139202923 LenY= 4139189486 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22498426. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.42D-15 1.85D-09 XBig12= 1.20D+02 4.92D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.42D-15 1.85D-09 XBig12= 7.05D+01 2.92D+00. 51 vectors produced by pass 2 Test12= 5.42D-15 1.85D-09 XBig12= 2.78D-01 6.98D-02. 51 vectors produced by pass 3 Test12= 5.42D-15 1.85D-09 XBig12= 1.02D-04 1.25D-03. 31 vectors produced by pass 4 Test12= 5.42D-15 1.85D-09 XBig12= 3.55D-08 2.07D-05. 5 vectors produced by pass 5 Test12= 5.42D-15 1.85D-09 XBig12= 3.30D-12 2.18D-07. 1 vectors produced by pass 6 Test12= 5.42D-15 1.85D-09 XBig12= 4.88D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 241 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.538 3.333 82.365 -2.003 -0.525 54.594 158.158 11.895 153.081 -6.904 0.842 81.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293.200S 2017-06-20T02:39:13.000+02:00 -100.74537 -18.81674 -18.76303 -14.08672 -10.05798 -9.99332 -9.98190 -9.91560 -9.91335 -9.22215 -7.05163 -7.03289 -7.03230 -1.02747 -0.95406 -0.89242 -0.77543 -0.73114 -0.65776 -0.65291 -0.56927 -0.53868 -0.47175 -0.46841 -0.44054 -0.41929 -0.39558 -0.38758 -0.38158 -0.36740 -0.36473 -0.35755 -0.34074 -0.31610 -0.31232 -0.29401 -0.26033 -0.24586 -0.22631 -0.11620 -0.02367 0.02422 0.06661 0.07530 0.09168 0.09884 0.10841 0.11268 0.13684 0.14043 0.14701 0.16037 0.17020 0.19092 0.19475 0.20563 0.23819 0.25759 0.27549 0.27924 0.29057 0.29559 0.31699 0.32753 0.34717 0.35566 0.36892 0.39176 0.41665 0.42693 0.48847 0.49628 0.53691 0.56053 0.59371 0.61945 0.66660 0.67859 0.73215 0.75840 0.78332 0.79285 0.82246 0.84562 0.87775 0.91522 0.92584 0.94649 0.97311 1.01849 1.06192 1.08026 1.10060 1.11045 1.12819 1.20540 1.23140 1.25666 1.33802 1.61475 1.69524 5.84369 5.87211 5.88302 8.57775 22.35242 22.45133 22.56175 22.61070 22.61241 31.42299 41.47841 41.52345 217.44022 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C H H H H H H H H 0.146658 -0.221519 -0.195686 -0.465622 0.303216 -0.345273 -0.683612 -0.695757 0.292991 0.234071 0.239944 0.220881 0.242164 0.236067 0.234953 0.239288 0.217237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O N C C C C C 0.146658 -0.221519 -0.195686 -0.465622 0.303216 0.128742 0.015500 -0.004278 0.292991 0.00000 2.30411745e+00 -8.04814688e-01 3.54022395e-02 8.75376129e+01 3.33267968e+00 8.23646621e+01 -2.00281562e+00 -5.24786545e-01 5.45939096e+01 -14.7170 -0.0017 -0.0011 0.0020 13.9599 16.4655 87.7271 126.2418 184.2251 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 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 87.6933 126.2004 184.2104 184.8710 196.5082 238.9816 280.0667 314.7798 342.3359 444.4963 449.5980 527.0503 580.1945 638.2761 664.1125 820.3351 896.4536 920.7632 923.9150 942.0113 973.4237 997.7663 1013.6720 1114.6954 1148.5041 1195.6226 1249.9883 1261.0341 1337.2086 1380.2946 1398.6036 1454.6365 1466.1304 1471.1915 1475.8335 1486.5543 1736.2458 2989.1318 2993.5668 3029.4675 3087.7594 3091.5461 3096.6568 3102.9336 3119.2515 4.5428 4.2695 1.8189 5.6313 1.8152 1.1450 3.1580 2.5795 2.7103 4.3721 3.2904 4.6964 5.1756 7.5980 11.9003 3.3126 6.4251 2.5489 1.9797 1.8041 2.1398 2.7335 1.4708 5.5910 1.3348 2.5531 2.4408 3.1339 1.3639 1.2143 1.2055 1.0528 1.0511 1.0727 1.0664 1.0550 12.8788 1.0353 1.0360 1.0606 1.0998 1.1001 1.1000 1.1008 1.1075 0.0206 0.0401 0.0364 0.1134 0.0413 0.0385 0.1459 0.1506 0.1871 0.5090 0.3919 0.7686 1.0265 1.8238 3.0924 1.3134 3.0422 1.2732 0.9957 0.9432 1.1946 1.6033 0.8905 4.0931 1.0373 2.1503 2.2469 2.9362 1.4369 1.3631 1.3893 1.3125 1.3312 1.3679 1.3686 1.3736 22.8743 5.4502 5.4702 5.7351 6.1779 6.1948 6.2146 6.2447 6.3489 1.7062 4.3941 1.1808 1.4784 0.9350 0.3089 1.9460 1.8327 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