Gaussian 09 GINC-KIMIK2068 CBGUSER 000148937 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.4432999999999 0 1 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.2,12.2/rA:14ClClClN2N2N1C3C3C3C3C3C3HH/rB:;;;s4;s5;s4;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24645.inp" -scrdir="/scratch/" chk=000148937.chk nprocshared=4 mem=3GB #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 000148937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 14 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 2 2 2 0 0 0 0 0 0 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 5 7 7 8 9 10 10 11 11 8 9 12 5 7 6 8 9 10 11 12 13 12 14 1.7274 1.7274 1.721 1.2482 1.4042 1.1413 1.3949 1.3949 1.3948 1.3948 1.3948 1.0881 1.3949 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 8 1 1 7 2 2 7 8 8 12 9 9 12 3 3 10 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 9 9 7 10 10 7 11 11 12 13 13 12 14 14 10 11 11 112.5935 120.0104 119.9871 120.0025 121.4781 118.5196 120.0023 121.4669 118.5379 119.9952 119.9933 120.1207 119.886 120.0023 120.1101 119.8877 119.994 120.0014 120.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 4 4 5 5 6 6 1 1 -1 -2 180.247 estimate D2E/DX2|estimate D2E/DX2 179.3686 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 5 5 4 4 9 9 4 4 8 8 1 1 7 7 2 2 7 7 8 8 13 13 9 9 14 14 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 1 10 1 10 2 11 2 11 12 13 12 13 12 14 12 14 3 11 3 11 3 10 3 10 -90.0001 90.0849 0.0277 -179.9196 179.9427 -0.0046 -0.0814 179.9299 -179.9965 0.0149 -179.9545 0.0718 -0.0057 -179.9793 179.9961 -0.0377 -0.0149 179.9512 -179.841 0.0057 0.1328 179.9794 179.8512 0.0046 -0.115 -179.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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= 3916 NPrTT= 19170 LenC2= 3441 LenP2D= 11429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.19D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.01547 0.02121 0.02153 0.02156 0.02162 0.02175 0.02192 0.02212 0.03195 0.10494 0.10844 0.13637 0.15814 0.15989 0.16440 0.23455 0.23998 0.24403 0.24689 0.24998 0.27316 0.30701 0.32290 0.32955 0.34842 0.35041 0.40020 0.42752 0.43514 0.45124 0.46683 0.47101 0.50728 0.75775 1.04209 RFO step: Lambda=-1.18458743D-07. 1 2 0.00057480 0.00000025 0.00000163 0.00000162 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 3.43288 3.41443 3.42549 2.39277 2.66471 2.23864 2.69608 2.69986 2.65812 2.65203 2.65761 2.06430 2.66096 2.06341 2.20772 2.23836 2.01683 2.02799 2.09848 2.04661 2.13810 2.07662 2.06505 2.14152 2.06822 2.09917 2.11579 2.06591 2.10156 2.11572 2.07959 2.07896 2.12464 3.39793 3.14170 0.00071 -3.14119 0.00077 -3.14140 -3.14052 0.00050 -0.00084 3.14136 3.14048 -0.00050 3.14089 -0.00065 -0.00014 3.14150 -3.14084 0.00094 0.00015 -3.14126 -3.14154 -0.00025 0.00000 3.14129 3.14154 0.00024 -0.00025 -3.14154 0.00002 -0.00001 0.00004 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00005 0.00001 -0.00002 0.00001 -0.00011 -0.00011 0.00008 0.00003 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00009 -0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00032 -0.00009 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 0.00002 -0.00023 -0.00010 -0.00003 0.00011 0.00003 0.00007 -0.00010 0.00005 0.00003 -0.00009 0.00007 -0.00006 -0.00001 0.00005 -0.00003 -0.00003 0.00003 0.00001 -0.00005 -0.00048 0.00064 0.00109 0.00133 0.00029 0.00030 0.00006 0.00007 0.00002 -0.00013 0.00022 0.00008 -0.00016 -0.00002 -0.00017 -0.00002 -0.00025 -0.00014 -0.00011 0.00000 0.00011 0.00013 -0.00003 -0.00002 0.00002 0.00000 -0.00009 -0.00011 0.00006 -0.00006 0.00018 -0.00001 -0.00006 -0.00001 0.00001 -0.00010 -0.00008 0.00010 0.00006 -0.00001 -0.00011 0.00000 -0.00018 -0.00024 0.00020 0.00004 -0.00010 0.00009 0.00001 0.00003 -0.00003 0.00000 -0.00008 0.00015 -0.00007 -0.00008 -0.00006 0.00013 -0.00017 0.00006 0.00011 -0.00016 -0.00076 -0.00147 -0.00131 0.00020 0.00010 0.00004 -0.00007 -0.00039 -0.00022 -0.00025 -0.00007 0.00006 0.00001 0.00016 0.00011 0.00029 0.00007 0.00012 -0.00011 -0.00011 -0.00011 -0.00007 -0.00007 -0.00002 -0.00002 0.00021 0.00021 0.00004 -0.00004 0.00015 0.00003 0.00026 -0.00010 0.00002 -0.00008 -0.00006 0.00013 0.00011 0.00002 -0.00008 0.00002 -0.00042 -0.00033 0.00018 0.00015 -0.00008 0.00016 -0.00009 0.00009 0.00001 -0.00009 -0.00001 0.00009 -0.00008 -0.00002 -0.00008 0.00011 -0.00013 0.00007 0.00006 -0.00063 -0.00013 -0.00038 0.00002 0.00049 0.00040 0.00010 0.00000 -0.00038 -0.00034 -0.00003 0.00000 -0.00011 0.00000 -0.00001 0.00009 0.00004 -0.00008 0.00001 -0.00011 0.00000 0.00002 -0.00010 -0.00008 0.00000 -0.00002 0.00011 0.00010 3.43292 3.41439 3.42563 2.39280 2.66496 2.23855 2.69610 2.69978 2.65806 2.65216 2.65772 2.06432 2.66088 2.06344 2.20730 2.23803 2.01701 2.02814 2.09840 2.04677 2.13801 2.07670 2.06506 2.14142 2.06821 2.09926 2.11571 2.06588 2.10147 2.11583 2.07945 2.07903 2.12470 3.39730 3.14158 0.00033 -3.14117 0.00126 -3.14100 -3.14042 0.00050 -0.00122 3.14101 3.14045 -0.00050 3.14078 -0.00065 -0.00015 -3.14159 -3.14080 0.00086 0.00016 -3.14136 -3.14153 -0.00022 -0.00010 3.14121 3.14153 0.00022 -0.00013 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000031 0.002807 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 7 7 8 9 10 10 11 11 8 9 12 5 7 6 8 9 10 11 12 13 12 14 1.8166 1.8068 1.8127 1.2662 1.4101 1.1846 1.4267 1.4287 1.4066 1.4034 1.4063 1.0924 1.4081 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 4 4 8 1 1 7 2 2 7 8 8 12 9 9 12 3 3 10 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 9 9 7 10 10 7 11 11 12 13 13 12 14 14 10 11 11 126.493 128.2486 115.556 116.1954 120.2339 117.2622 122.5039 118.9814 118.3188 122.6998 118.5002 120.2738 121.2259 118.3677 120.4102 121.2221 119.1515 119.1155 121.733 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 A20 4 5 6 1 -1 194.6873 -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 5 5 4 4 9 9 4 4 8 8 1 1 7 7 2 2 7 7 8 8 13 13 9 9 14 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 1 10 1 10 2 11 2 11 12 13 12 13 12 14 12 14 3 11 3 11 3 10 3 0.0406 -179.9769 0.0441 -179.9889 -179.9383 0.0287 -0.0482 179.9865 179.9365 -0.0288 179.9597 -0.0372 -0.0083 -180.0051 -179.9571 0.0538 0.0084 -179.9807 -179.9968 -0.0141 0.0 179.9827 179.9968 0.014 -0.0142 -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 0 220.4432999999999 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.2,12.2/rA:14ClClClN2N2N1C3C3C3C3C3C3HH/rB:;;;s4;s5;s4;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.451300 0.000000 5.379560 5.379936 0.000000 3.010179 3.009435 5.914784 0.000000 3.441337 3.441375 6.497588 1.248246 0.000000 4.140368 4.140596 7.189566 2.389542 1.141329 0.000000 2.728679 2.728591 4.510560 1.404224 2.208347 3.207937 0.000000 1.727369 4.019207 3.999883 2.424203 3.074223 3.936067 1.394853 0.000000 4.019258 1.727420 3.999973 2.423932 3.074604 3.936636 1.394869 2.416000 0.000000 2.688888 4.516875 2.703221 3.699370 4.312905 5.089234 2.415964 1.394830 2.789803 0.000000 4.516649 2.689141 2.703330 3.699088 4.313023 5.089495 2.415846 2.789635 1.394776 2.416000 0.000000 3.992254 3.992513 1.720978 4.193808 4.814155 5.577148 2.789585 2.415846 2.415917 1.394842 1.394853 0.000000 2.825073 5.604899 2.850342 4.578405 5.138159 5.847267 3.402863 2.157015 3.877886 1.088085 3.401307 2.154527 0.000000 5.604646 2.825274 2.850543 4.577962 5.138232 5.847525 3.402677 3.877692 2.156830 3.401291 1.088058 2.154532 4.298400 0.000000 0.7731918 0.4921432 0.3216649 -14.07821 -9.99750 -9.99749 -9.99391 -9.99279 -9.94781 -9.94779 -9.21783 -9.21781 -9.21465 -7.04360 -7.04360 -7.04023 -7.02969 -7.02969 -7.02880 -7.02879 -7.02645 -7.02579 -1.10179 -0.96545 -0.87684 -0.84687 -0.84407 -0.77858 -0.72576 -0.70291 -0.61656 -0.59446 -0.54963 -0.50803 -0.49230 -0.47439 -0.47263 -0.44226 -0.42950 -0.41271 -0.40690 -0.39424 -0.37675 -0.35547 -0.35470 -0.31560 -0.30447 -0.29935 -0.29217 -0.28605 -0.25129 -0.24797 -0.23932 -0.09282 -0.07923 -0.07495 -0.05184 -0.03931 0.01594 0.01622 0.05631 0.08319 0.12363 0.14054 0.14739 0.17149 0.22625 0.23526 0.23959 0.25368 0.26250 0.28751 0.29616 0.30498 0.32257 0.32380 0.33502 0.35240 0.35440 0.36770 0.37695 0.37842 0.38003 0.41543 0.41607 0.43918 0.44768 0.46922 0.47898 0.48296 0.51617 0.52947 0.53289 0.54676 0.58260 0.60422 0.61721 0.62775 0.63304 0.65142 0.67618 0.69101 0.71601 0.71782 0.73445 0.75435 0.75839 0.83994 0.84019 0.88776 0.92836 0.93183 0.99032 1.01900 1.03515 1.12931 1.13733 1.23994 1.25190 1.29512 1.38258 1.43528 5.84067 5.85123 5.85563 5.87105 5.87251 5.87641 5.88487 5.88716 5.89552 8.73865 8.87404 8.87882 22.21109 22.48912 22.53619 22.62838 22.64392 22.76390 31.19363 31.48815 31.52571 217.63696 217.79776 217.80523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97466 1.00958 1.09355 0.92251 1.79964 1.78654 1.80220 0.22696 0.22805 0.22731 0.89065 0.72405 0.91701 0.84923 0.59140 0.94075 0.74383 1.22402 0.97466 1.00958 1.09356 0.92249 1.79963 1.78654 1.80220 0.22696 0.22805 0.22731 0.89055 0.72410 0.91704 0.84910 0.59150 0.94081 0.74382 1.22403 0.97448 1.00981 1.09133 0.92222 1.78342 1.80384 1.80145 0.22822 0.22667 0.22748 0.68526 0.94364 0.90645 0.52372 0.94284 0.93310 1.15961 0.83047 0.87316 0.77909 0.88483 1.12343 0.93870 0.01512 0.31014 0.17157 1.15943 0.83062 0.89395 0.45060 1.02834 1.02104 0.99795 0.18381 0.29765 0.13617 1.16044 0.82952 0.95717 0.79698 0.85201 0.95881 0.87954 0.17659 0.23331 0.16906 1.17423 0.81391 0.75759 0.28391 0.83281 0.93360 0.86587 -0.05105 -0.33560 0.19091 1.17433 0.81389 0.74610 0.66703 0.92539 0.83461 0.85047 0.07694 -0.05307 0.24972 1.17433 0.81389 0.74611 0.66698 0.92541 0.83459 0.85044 0.07678 -0.05300 0.24977 1.17431 0.81405 0.75065 0.49317 0.90116 0.94293 0.79998 0.00866 0.11481 0.19958 1.17431 0.81405 0.75065 0.49313 0.90119 0.94293 0.80000 0.00863 0.11476 0.19956 1.17435 0.81402 0.75345 0.60780 0.80891 0.96334 0.83421 -0.05445 0.02098 0.23325 0.50961 0.20737 0.50963 0.20736 -1.7577 -0.0002 0.2716 1.7786 -92.5086 -85.1849 -92.2948 0.0012 -1.3647 0.0026 -2.5125 4.8112 -2.2987 0.0012 -1.3647 0.0026 52.5146 -0.0009 3.4506 12.7218 0.0037 -8.9922 12.2000 0.0000 3.1905 0.0056 -2378.1519 -1365.4467 -234.8964 0.0024 4.9070 -0.0203 -0.0112 52.7762 -0.0264 -590.4783 -464.5278 -278.2147 0.0092 15.2501 -0.0092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.4432999999999 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.2,12.2/rA:14ClClClN2N2N1C3C3C3C3C3C3HH/rB:;;;s4;s5;s4;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.608674 0.000000 5.526778 5.534312 0.000000 3.247423 2.928759 6.060549 0.000000 2.979564 4.156234 6.963091 1.266201 0.000000 3.465895 5.242648 8.044094 2.430758 1.184639 0.000000 2.818788 2.794173 4.657198 1.410102 2.390686 3.552983 0.000000 1.816600 4.097805 4.088136 2.552405 3.048102 4.020640 1.426702 0.000000 4.118765 1.806837 4.085013 2.401618 3.612076 4.796612 1.428705 2.424099 0.000000 2.760353 4.621581 2.783391 3.820618 4.446095 5.425405 2.484111 1.406616 2.814862 0.000000 4.634324 2.764043 2.784344 3.718979 4.854139 6.029325 2.485378 2.818412 1.403394 2.458401 0.000000 4.073517 4.072966 1.812690 4.248724 5.165448 6.267330 2.844508 2.417482 2.414572 1.406347 1.408118 0.000000 2.869104 5.713961 2.928463 4.718680 5.158029 6.012157 3.468142 2.172815 3.907233 1.092380 3.450530 2.182648 0.000000 5.726198 2.887098 2.929123 4.572566 5.773389 6.957597 3.469620 3.910313 2.170975 3.449795 1.091911 2.183816 4.356830 0.000000 0.7893540 0.4429091 0.2837155 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= 139 139 139 140 140 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 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 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 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 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 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= 3916 NPrTT= 19170 LenC2= 3407 LenP2D= 11214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.04D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 139 139 139 139 139 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1773.18964997175 -1773.18920537346 0.000444598289 -1773.34077271141 -0.151567337954 -1772.65324581062 0.687526900793 -1773.32021982279 -0.666974012172 -1773.40250689848 -0.082287075689 -1773.40276335477 -0.000256456293 -1773.40365330452 -0.000889949744 -1773.40372919591 -0.000075891398 -1773.40373517575 -0.000005979838 -1773.40378766696 -0.000052491211 -1773.40378748236 0.000000184606 -1773.40378688677 0.000000595585 -1773.40378794292 -0.000001056150 -1773.40378796546 -0.000000022535 -1773.40378796651 -0.000000001055 -1773.40378796658 -0.000000000071 -1773.40378796657 0.000000000009 -1773.40378796660 -0.000000000030 -1773.40378797 19 1.768727034768e+03 -6.028081350381e+03 1.569437513882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531817. IVT= 86066 IEndB= 86066 NGot= 402653184 MDV= 341775268 LenX= 341775268 LenY= 341752923 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.91546400e-01 -6.37241990e-05 1.06853724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 7 7 7 6 6 6 6 6 6 1 1 0.019406283 -0.030828762 -0.003842466 0.019354822 0.030804842 -0.003840646 -0.040567057 0.000007749 0.009045369 0.014967759 -0.000015608 -0.026984394 -0.028504126 0.000017471 -0.038984821 0.058422521 -0.000031518 0.066664021 -0.004400242 0.000017620 -0.005115822 -0.024571946 0.015788504 0.003374976 -0.024518659 -0.015818789 0.003424207 -0.009074852 -0.012494827 0.001236268 -0.009114417 0.012545624 0.001229959 0.031258298 -0.000004551 -0.006730427 -0.001315955 -0.003751418 0.000261947 -0.001342428 0.003763664 0.000261830 0.066664021 0.021190034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1773.42991518278 -1773.43065224310 -0.000737060318 -1773.43066282023 -0.000010577130 -1773.43065484943 0.000007970799 -1773.43066543381 -0.000010584377 -1773.43089728127 -0.000231847462 -1773.43089754845 -0.000000267180 -1773.43089740303 0.000000145418 -1773.43089754046 -0.000000137432 -1773.43089756486 -0.000000024394 -1773.43089756561 -0.000000000757 -1773.43089756567 -0.000000000056 -1773.43089756568 -0.000000000010 -1773.43089756568 -0.000000000001 -1773.43089757 14 1.767740171698e+03 -5.973863000354e+03 1.543025667924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531817. IVT= 86066 IEndB= 86066 NGot= 402653184 MDV= 341775268 LenX= 341775268 LenY= 341752923 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741105 -100.730024 -100.729838 -14.188822 -14.105088 -14.096720 -10.013993 -10.010800 -10.005364 -10.001911 -9.959059 -9.957058 -9.220050 -9.208960 -9.208632 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97499 1.00974 1.09358 0.92965 1.79739 1.78715 1.80262 0.22734 0.22849 0.22765 0.85887 0.72529 0.91810 0.83081 0.65599 0.96715 0.74385 1.22399 0.97493 1.00976 1.09637 0.92283 1.80045 1.78430 1.80235 0.22714 0.22863 0.22763 0.89799 0.69020 0.91515 0.88615 0.59256 0.96079 0.74384 1.22401 0.97476 1.01015 1.09203 0.92769 1.78132 1.80341 1.80259 0.22886 0.22704 0.22773 0.65207 0.93410 0.91699 0.54432 0.95801 0.97203 1.15961 0.83041 0.87670 0.73983 0.87879 0.97841 1.08307 0.00459 0.16470 0.32578 1.15948 0.83073 0.89115 0.50599 1.02051 0.97465 1.01410 0.05191 0.24498 0.30280 1.16058 0.82946 0.96741 0.85426 0.87076 0.84611 0.92079 0.16346 0.17987 0.23711 1.17431 0.81405 0.76269 0.29149 0.81643 0.91832 0.86162 -0.04647 -0.27613 0.19978 1.17444 0.81396 0.74115 0.67823 0.89299 0.79625 0.85880 0.06244 -0.07546 0.26083 1.17444 0.81394 0.74229 0.70066 0.92139 0.78571 0.84101 0.05958 -0.04762 0.25355 1.17435 0.81408 0.75240 0.51300 0.89020 0.94755 0.79106 -0.00512 0.12987 0.21006 1.17434 0.81408 0.75216 0.51213 0.90636 0.93573 0.78888 0.03286 0.08930 0.20968 1.17446 0.81403 0.74888 0.64420 0.76478 0.94484 0.83535 -0.04792 -0.02807 0.25009 0.50522 0.20811 0.50577 0.20594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N N N C C C C C C H H -0.002633 0.014909 -0.020950 -0.041900 0.003694 -0.029799 0.483918 -0.203636 -0.244957 -0.217444 -0.215516 -0.100645 0.286672 0.288286 0.00000 -6.13635816e-01 -9.19505479e-02 2.51049761e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5597 -0.2337 0.0064 1.5771 -95.9421 -87.9355 -89.3264 0.8599 -0.1426 -0.1016 -4.8741 3.1325 1.7416 0.8599 -0.1426 -0.1016 42.4207 -7.2904 -6.2554 5.9609 12.1334 -3.4734 25.6555 -2.1147 -2.1026 1.5130 -2898.6741 -1479.0520 -100.9396 132.3194 -17.6784 79.5083 46.3733 -11.8630 52.3261 -689.6974 -471.5718 -276.9704 16.3311 -4.4342 25.8768 0 -1773.4308976 3.5E-9 3.214E-5 -3.6237849,2.3289718,1.2948131,0.6393497,-0.1060361,-0.0755314 C01 [X(C6H2Cl3N3)] -0.6136358 -0.0919505 0.0025105 @ 0.000032299 0.000000214 -0.000001399 -0.000006779 -0.000011307 0.000003229 -0.000040779 -0.000013398 0.000001476 0.000046620 -0.000008389 -0.000008026 0.000035751 0.000005396 0.000002721 -0.000039850 -0.000028553 -0.000002383 -0.000080976 0.000035765 0.000020212 -0.000019475 -0.000033770 -0.000005201 0.000066399 0.000023946 -0.000004024 0.000048562 -0.000023274 -0.000005248 -0.000069182 -0.000050512 -0.000003357 0.000033530 0.000085080 -0.000003361 -0.000016453 -0.000002358 0.000001807 0.000010332 0.000021161 0.000003554 220.4432999999999 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.2,12.2/rA:14ClClClN2N2N1C3C3C3C3C3C3HH/rB:;;;s4;s5;s4;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000148937 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.4432999999999 0 1 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.2,12.2/rA:14ClClClN2N2N1C3C3C3C3C3C3HH/rB:;;;s4;s5;s4;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25894.inp" -scrdir="/scratch/" chk=000148937-Freq.chk nprocshared=4 mem=3GB #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 000148937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 14 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 2 2 2 0 0 0 0 0 0 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| 0.000319 0.000097 0.008542 0.002367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.524717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.6663150489 148 332 148 55 55 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 0 220.4432999999999 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.2,12.2/rA:14ClClClN2N2N1C3C3C3C3C3C3HH/rB:;;;s4;s5;s4;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.608673 0.000000 5.526778 5.534312 0.000000 3.247422 2.928759 6.060549 0.000000 2.979563 4.156233 6.963090 1.266200 0.000000 3.465895 5.242647 8.044094 2.430758 1.184639 0.000000 2.818788 2.794173 4.657198 1.410101 2.390686 3.552983 0.000000 1.816600 4.097805 4.088136 2.552405 3.048102 4.020640 1.426703 0.000000 4.118764 1.806837 4.085013 2.401618 3.612076 4.796612 1.428704 2.424099 0.000000 2.760352 4.621581 2.783391 3.820617 4.446094 5.425404 2.484111 1.406616 2.814861 0.000000 4.634324 2.764043 2.784344 3.718980 4.854139 6.029326 2.485378 2.818412 1.403394 2.458402 0.000000 4.073517 4.072966 1.812690 4.248723 5.165447 6.267330 2.844508 2.417481 2.414571 1.406347 1.408118 0.000000 2.869103 5.713961 2.928463 4.718680 5.158028 6.012157 3.468142 2.172815 3.907233 1.092381 3.450531 2.182648 0.000000 5.726197 2.887097 2.929123 4.572565 5.773388 6.957597 3.469620 3.910313 2.170974 3.449794 1.091910 2.183816 4.356831 0.000000 C6H2Cl3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.4432999999999 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.2,12.2/rA:14ClClClN2N2N1C3C3C3C3C3C3HH/rB:;;;s4;s5;s4;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; 0.7893542 0.4429091 0.2837155 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= 3916 NPrTT= 19170 LenC2= 3407 LenP2D= 11214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.04D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 139 139 139 139 139 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1773.23716681944 -1773.21820076494 0.018966054503 -1773.39989153182 -0.181690766876 -1773.34292059618 0.056970935635 -1773.36352894015 -0.020608343964 -1773.42748832603 -0.063959385880 -1773.43056104954 -0.003072723512 -1773.43085812362 -0.000297074079 -1773.43087566870 -0.000017545080 -1773.43087040226 0.000005266435 -1773.43087025219 0.000000150070 -1773.43086928826 0.000000963937 -1773.43087049103 -0.000001202778 -1773.43087070164 -0.000000210611 -1773.43087070263 -0.000000000990 -1773.43087070289 -0.000000000257 -1773.43087070290 -0.000000000005 -1773.43087070291 -0.000000000013 -1773.43087070 18 1.767740087945e+03 -5.973862742903e+03 1.543025469206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532053. IVT= 86302 IEndB= 86302 NGot= 402653184 MDV= 341775032 LenX= 341775032 LenY= 341752687 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= 11026 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= 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62450347. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.14D-14 2.22D-09 XBig12= 7.28D+02 2.13D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.14D-14 2.22D-09 XBig12= 7.23D+02 8.76D+00. 42 vectors produced by pass 2 Test12= 1.14D-14 2.22D-09 XBig12= 8.60D+00 6.55D-01. 42 vectors produced by pass 3 Test12= 1.14D-14 2.22D-09 XBig12= 1.66D-02 1.80D-02. 42 vectors produced by pass 4 Test12= 1.14D-14 2.22D-09 XBig12= 5.64D-06 3.09D-04. 17 vectors produced by pass 5 Test12= 1.14D-14 2.22D-09 XBig12= 9.65D-10 5.02D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 2.22D-09 XBig12= 2.32D-13 6.46D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 2.22D-09 XBig12= 4.69D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 230 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.721 6.794 129.490 -0.012 -0.004 40.264 488.939 54.212 275.113 -0.063 -0.027 56.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT407.700S 2017-07-22T15:00:24.000+02:00 -100.74112 -100.73003 -100.72982 -14.18883 -14.10509 -14.09673 -10.01399 -10.01081 -10.00537 -10.00191 -9.95906 -9.95706 -9.22006 -9.20896 -9.20862 -7.04608 -7.03501 -7.03491 -7.03182 -7.03170 -7.02086 -7.02060 -7.02046 -7.01979 -1.07563 -0.94351 -0.86272 -0.82505 -0.81941 -0.76968 -0.73332 -0.70554 -0.62935 -0.58832 -0.55347 -0.49945 -0.48094 -0.47072 -0.46137 -0.43971 -0.42535 -0.40772 -0.40694 -0.38713 -0.37430 -0.34665 -0.34377 -0.31194 -0.30381 -0.30034 -0.29120 -0.28212 -0.27909 -0.25274 -0.22471 -0.10906 -0.10208 -0.08423 -0.07550 -0.03914 -0.02279 -0.01579 0.05864 0.06104 0.11088 0.11855 0.14140 0.16224 0.19354 0.22529 0.23535 0.24673 0.26816 0.29161 0.29714 0.30445 0.31381 0.31843 0.33044 0.34990 0.35955 0.36295 0.36583 0.37819 0.38261 0.39456 0.40140 0.40482 0.42090 0.46717 0.47387 0.49001 0.49788 0.53250 0.54861 0.55368 0.57561 0.59766 0.59939 0.61912 0.64628 0.65340 0.65842 0.68007 0.69517 0.72299 0.74070 0.74895 0.76447 0.80415 0.85686 0.89543 0.94272 0.96263 0.97547 1.02652 1.05662 1.09414 1.14849 1.19256 1.23748 1.31667 1.33844 1.47516 5.83699 5.85065 5.85773 5.87543 5.87666 5.87791 5.88939 5.90234 5.91352 8.71303 8.83722 8.83916 22.19224 22.47822 22.52215 22.60251 22.62877 22.72795 31.15643 31.48052 31.51755 217.60032 217.74838 217.75134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N N N C C C C C C H H -0.002594 0.014988 -0.020997 -0.041842 0.003640 -0.029775 0.483872 -0.203685 -0.245065 -0.217524 -0.215488 -0.100517 0.286710 0.288278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl N N N C C C C C C -0.002594 0.014988 -0.020997 -0.041842 0.003640 -0.029775 0.483872 -0.203685 -0.245065 0.069186 0.072790 -0.100517 0.00000 5.95706077e-01 -1.73176363e-01 5.76231908e-05 2.01720541e+02 6.79406583e+00 1.29490209e+02 -1.16776703e-02 -3.67544279e-03 4.02643273e+01 -6.0381 -0.0024 0.0026 0.0030 0.9183 4.2270 27.3420 101.4427 129.0595 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 27.3408 101.4415 129.0593 131.1697 173.6830 191.1447 197.6457 268.5935 324.1975 339.8438 347.4190 411.8756 448.6563 498.8979 501.8625 549.9977 565.9628 670.4033 713.2129 759.3049 803.4083 854.0863 865.6900 1025.8484 1108.4213 1134.7296 1186.4942 1328.6855 1353.2382 1384.5682 1448.2542 1542.8594 1576.4939 2063.6597 3186.0273 3191.5151 18.0975 15.9957 12.2213 16.1051 24.9142 25.7239 4.8422 15.8488 9.3462 15.7872 31.2835 8.2008 13.8349 5.3149 9.7963 4.2628 8.0613 10.9180 6.5540 11.4682 8.9656 1.3962 1.3552 5.6767 1.9850 6.9475 1.5334 4.7029 3.5690 5.4114 5.8824 9.5833 8.2051 13.9863 1.0935 1.0937 0.0080 0.0970 0.1199 0.1633 0.4428 0.5537 0.1114 0.6737 0.5788 1.0743 2.2247 0.8197 1.6408 0.7794 1.4537 0.7597 1.5214 2.8911 1.9642 3.8956 3.4096 0.6001 0.5984 3.5197 1.4369 5.2706 1.2719 4.8917 3.8507 6.1120 7.2694 13.4406 12.0148 35.0937 6.5400 6.5634 0.0174 0.3864 0.4402 0.1969 0.5372 0.1284 0.0013 0.8459 0.0167 6.1110 0.1130 5.4547 2.0475 0.0073 3.4339 7.3816 28.9622 6.2766 12.9072 79.2251 37.7140 35.3002 6.1406 2.8405 21.2320 2.1899 8.0327 18.3985 27.5407 11.5546 251.1709 59.1735 21.3093 595.5751 2.2569 1.3588 17 17 17 7 7 7 6 6 6 6 6 6 1 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