Gaussian 09 GINC-KIMIK2133 CBGUSER 000084281 EM64L-G09RevD.01 14-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 170.98359999999997 1 1 AuxInfo=1/0/N:10,9,7,8,6,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2/rA:13ClClN2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s1s5;s5;s2s7;s6;s8s9;s7;s9;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17480.inp" -scrdir="/scratch/" chk=000084281.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 000084281 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 5 5 6 7 7 8 9 9 10 6 8 4 5 6 7 9 8 11 10 10 12 13 1.7257 1.7205 1.0901 1.3822 1.395 1.3949 1.3949 1.3949 1.0877 1.3948 1.3948 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 1 1 5 5 5 8 2 2 7 6 6 10 8 8 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 9 9 8 11 11 7 10 10 10 12 12 9 13 13 121.2297 118.7781 119.9922 121.1391 118.8633 119.9976 120.0011 119.6985 120.3004 120.0119 119.9816 120.0065 120.0083 120.8811 119.1106 119.9943 120.8059 119.1997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 4 4 3 3 5 5 1 1 -1 -2 180.005 estimate D2E/DX2|estimate D2E/DX2 180.0049 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 7 7 3 3 6 6 1 1 5 5 5 5 11 11 2 2 7 7 6 6 12 12 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 1 9 1 9 8 11 8 11 10 12 10 12 2 10 2 10 9 13 9 13 8 13 8 13 0.0792 -179.9658 -179.9598 -0.0047 179.9667 -0.0325 0.0047 -179.9945 179.9608 -0.0322 0.0047 -179.9883 -179.9991 -0.0047 0.0001 179.9945 179.9991 -0.0018 0.0047 -179.9962 -0.0047 179.9962 179.9884 -0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 13 13 13 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= 13747 LenC2= 2527 LenP2D= 8825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.49D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01928 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.07656 0.15577 0.16019 0.16065 0.19966 0.21700 0.22669 0.24688 0.25017 0.25399 0.31230 0.32394 0.35125 0.35147 0.35329 0.41278 0.42552 0.44459 0.46453 0.46569 0.47911 0.50179 1.42345 RFO step: Lambda=-1.85857214D-06. 1 2 0.00058897 0.00000047 0.00000039 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.36745 3.37588 2.18734 2.60338 2.71336 2.70301 2.65582 2.64749 2.06710 2.68931 2.66976 2.06648 2.06846 2.07347 2.06740 2.14232 2.10612 2.11897 2.05810 2.04780 2.11063 2.12476 2.08551 2.08745 2.11022 2.09816 2.08866 2.09637 2.10978 2.08761 2.08580 3.14690 3.14187 0.00001 3.14151 3.14159 -0.00009 -3.14155 0.00003 0.00006 -3.14155 3.14157 -0.00003 0.00007 -3.14153 3.14158 0.00000 0.00000 -3.14158 3.14159 0.00002 -0.00002 -3.14159 -0.00002 3.14155 3.14158 -0.00003 -0.00020 0.00013 -0.00014 -0.00067 0.00000 0.00025 -0.00015 -0.00024 0.00004 -0.00009 0.00020 -0.00003 -0.00002 0.00018 0.00011 -0.00029 -0.00002 -0.00020 0.00022 0.00011 -0.00008 -0.00004 -0.00005 -0.00006 0.00011 -0.00005 0.00003 0.00002 -0.00010 0.00005 0.00006 -0.00004 -0.00003 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 0.00000 -0.00097 -0.00006 -0.00007 -0.00039 -0.00033 -0.00009 -0.00030 -0.00043 -0.00029 -0.00075 -0.00006 -0.00021 -0.00031 0.00064 0.00051 -0.00114 -0.00040 -0.00059 0.00098 0.00038 -0.00048 0.00010 -0.00003 -0.00044 0.00048 -0.00030 0.00040 -0.00010 -0.00040 0.00003 0.00037 0.00018 0.00007 0.00007 -0.00001 0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00014 0.00074 0.00014 -0.00142 0.00034 0.00074 -0.00016 -0.00033 0.00034 0.00033 0.00055 0.00006 0.00019 0.00027 0.00020 -0.00047 0.00011 -0.00047 0.00036 0.00015 -0.00006 -0.00009 -0.00024 0.00000 0.00023 -0.00002 -0.00018 0.00020 -0.00025 0.00018 0.00007 -0.00048 -0.00171 -0.00013 0.00014 -0.00002 0.00024 -0.00006 0.00000 -0.00017 -0.00011 0.00009 0.00011 -0.00017 -0.00016 0.00005 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00000 0.00004 0.00008 0.00002 0.00006 -0.00083 0.00068 0.00007 -0.00181 0.00001 0.00065 -0.00045 -0.00076 0.00005 -0.00042 0.00049 -0.00015 -0.00012 0.00091 0.00071 -0.00162 -0.00029 -0.00106 0.00134 0.00053 -0.00054 0.00001 -0.00027 -0.00044 0.00071 -0.00031 0.00021 0.00010 -0.00066 0.00021 0.00045 -0.00030 -0.00165 -0.00006 0.00013 0.00001 0.00019 -0.00007 -0.00002 -0.00014 -0.00008 0.00005 0.00007 -0.00014 -0.00012 0.00006 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00006 0.00001 0.00004 3.36662 3.37656 2.18740 2.60157 2.71337 2.70366 2.65536 2.64672 2.06715 2.68889 2.67025 2.06633 2.06833 2.07438 2.06811 2.14070 2.10584 2.11791 2.05944 2.04833 2.11008 2.12477 2.08524 2.08701 2.11093 2.09784 2.08887 2.09647 2.10913 2.08782 2.08624 3.14660 3.14022 -0.00004 -3.14155 -3.14159 0.00010 3.14156 0.00001 -0.00008 3.14156 -3.14156 0.00004 -0.00006 3.14154 -3.14155 0.00002 0.00000 3.14158 3.14158 -0.00002 0.00001 3.14159 0.00001 -3.14157 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000672 0.000133 0.002293 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.828963e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 5 5 6 7 7 8 9 9 10 6 8 4 5 6 7 9 8 11 10 10 12 13 1.782 1.7864 1.1575 1.3776 1.4358 1.4304 1.4054 1.401 1.0939 1.4231 1.4128 1.0935 1.0946 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 3 3 6 1 1 5 5 5 8 2 2 7 6 6 10 8 8 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 9 9 8 11 11 7 10 10 10 12 12 9 13 13 118.8009 118.4534 122.7457 120.6719 121.4079 117.9202 117.3303 120.93 121.7398 119.4911 119.6022 120.9067 120.2155 119.6712 120.1133 120.8816 119.611 119.5073 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A19 4 3 5 1 -1 180.3039 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 7 7 3 3 6 6 1 1 5 5 5 5 11 11 2 2 7 7 6 6 12 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 1 9 1 9 8 11 8 11 10 12 10 12 2 10 2 10 9 13 9 13 8 13 8 0.0007 -180.0046 -180.0001 -0.0054 180.0025 0.0016 0.0033 180.0024 -180.0012 -0.0019 0.0042 180.0035 -180.0008 -0.0001 0.0001 180.0009 179.9998 0.0009 -0.001 180.0002 -0.0012 -180.0023 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 170.98359999999997 AuxInfo=1/0/N:10,9,7,8,6,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2/rA:13ClClN2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s1s5;s5;s2s7;s6;s8s9;s7;s9;s10;/rC:;;;;;;;;;;;;; 0.000000 6.235673 0.000000 3.018435 5.090253 0.000000 3.625591 6.035093 1.090051 0.000000 2.722798 3.999807 1.382158 2.472209 0.000000 1.725671 4.510253 2.419848 3.410883 1.394986 0.000000 4.014761 2.703103 2.390093 3.373100 1.394928 2.416041 0.000000 4.515188 1.720524 3.668678 4.707949 2.416075 2.789729 1.394899 0.000000 2.692129 3.999315 3.688095 4.735059 2.416065 1.394880 2.789674 2.415819 0.000000 3.994042 2.702602 4.171862 5.261824 2.789917 2.416070 2.416017 1.394786 1.394841 0.000000 4.874841 2.857813 2.612842 3.354432 2.152271 3.399746 1.087684 2.158649 3.877347 3.403718 0.000000 2.845266 4.848021 4.579389 5.572219 3.407137 2.164298 3.876716 3.394961 1.087136 2.145431 4.964400 0.000000 4.838396 2.865847 5.258863 6.348838 3.876861 3.395678 3.406461 2.163329 2.146296 1.087021 4.309705 2.454039 0.000000 1.8782128 0.6012486 0.4554509 -10.18125 -10.15689 -10.13491 -10.11887 -10.11583 -9.38383 -9.35547 -7.20981 -7.19573 -7.19461 -7.18162 -7.16725 -7.16614 -1.35310 -1.07377 -1.00762 -1.00117 -0.94310 -0.87741 -0.84362 -0.78309 -0.72675 -0.71607 -0.70112 -0.65479 -0.64128 -0.63176 -0.59959 -0.58986 -0.57552 -0.54249 -0.53331 -0.51651 -0.47172 -0.46347 -0.44703 -0.43511 -0.40094 -0.33236 -0.32877 -0.24457 -0.22173 -0.18852 -0.14935 -0.10098 -0.09985 -0.04569 -0.03802 -0.03052 -0.00471 0.03234 0.03602 0.06884 0.07634 0.11183 0.12596 0.12663 0.14997 0.15129 0.15494 0.17843 0.19093 0.19306 0.19987 0.21568 0.21715 0.23352 0.25254 0.26566 0.27889 0.29427 0.32589 0.34022 0.36102 0.39393 0.41850 0.43181 0.46001 0.46783 0.50988 0.53387 0.54462 0.54511 0.57781 0.60717 0.65933 0.67799 0.70190 0.76826 0.77572 0.79684 0.86292 0.90980 0.97647 1.02100 1.02887 1.08945 1.17181 1.24557 5.68402 5.70804 5.71149 5.71742 5.73894 5.74295 8.62653 8.72177 22.02028 22.29744 22.36605 22.42822 22.46021 22.57487 30.97199 31.33193 217.53508 217.64054 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 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 -100.90384 -100.87528 -14.40479 -14.37779 -10.20648 -10.18125 -10.15689 -10.13491 -10.11887 -10.11583 -9.38383 -9.35547 -7.20981 -7.19573 -7.19461 -7.18162 -7.16725 -7.16614 -1.35310 -1.07377 -1.00762 -1.00117 -0.94310 -0.87741 -0.84362 -0.78309 -0.72675 -0.71607 -0.70112 -0.65479 -0.64128 -0.63176 -0.59959 -0.58986 -0.57552 -0.54249 -0.53331 -0.51651 -0.47172 -0.46347 -0.44703 -0.43511 -0.40094 -0.33236 -0.32877 -0.24457 -0.22173 -0.18852 -0.14935 -0.10098 -0.09985 -0.04569 -0.03802 -0.03052 -0.00471 0.03234 0.03602 0.06884 0.07634 0.11183 0.12596 0.12663 0.14997 0.15129 0.15494 0.17843 0.19093 0.19306 0.19987 0.21568 0.21715 0.23352 0.25254 0.26566 0.27889 0.29427 0.32589 0.34022 0.36102 0.39393 0.41850 0.43181 0.46001 0.46783 0.50988 0.53387 0.54462 0.54511 0.57781 0.60717 0.65933 0.67799 0.70190 0.76826 0.77572 0.79684 0.86292 0.90980 0.97647 1.02100 1.02887 1.08945 1.17181 1.24557 5.68402 5.70804 5.71149 5.71742 5.73894 5.74295 8.62653 8.72177 22.02028 22.29744 22.36605 22.42822 22.46021 22.57487 30.97199 31.33193 217.53508 217.64054 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00005 -0.00166 0.00000 0.00014 0.00000 0.00000 0.00000 0.00019 0.01001 -0.01066 0.02294 0.01291 0.00879 0.01346 0.00310 0.00549 0.00000 -0.00499 -0.00938 0.00308 0.00240 -0.00119 -0.00785 0.00000 -0.00196 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0.00136 0.01439 -0.01784 0.00434 -0.00171 0.00000 -0.01247 0.05551 -0.00546 -0.01241 -0.01725 0.01149 -0.00009 -0.16838 0.00848 0.00001 0.00010 0.05970 0.00006 -0.02227 0.00003 0.00001 -0.00259 -0.00001 -0.00012 -0.11995 -0.24942 0.15164 0.00095 0.05474 0.68285 0.49834 0.31263 0.08859 0.92153 0.00066 -0.86458 0.76061 0.01215 0.50931 -0.48999 -0.00572 0.44387 -0.32320 1.21508 0.00117 1.96802 1.34479 0.00892 -0.15048 -0.82890 -0.00011 0.74037 -1.25858 0.00370 0.66406 -0.67061 0.00039 0.39810 3.10416 1.67422 -1.08077 0.14905 -0.00323 -0.02391 0.73168 0.12508 1.04381 0.40114 -0.25643 0.01793 0.33644 1.16433 1.48540 -1.18022 0.07536 -0.18619 3.53042 0.54789 1.29779 -0.55094 -3.13181 0.00010 0.00005 0.03626 -0.09483 -0.03152 -0.09478 -0.30878 -0.11602 -0.06923 -0.16427 -0.10274 -0.02540 0.03058 0.05701 -0.06691 0.01274 -0.06497 -0.02137 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74387 1.22396 0.97540 1.00886 1.10438 0.92877 1.78721 1.79826 1.80187 0.22770 0.22671 0.22690 0.73576 0.87714 0.91699 0.56375 0.78966 0.90450 0.74386 1.22397 0.97519 1.00909 1.10315 0.92741 1.78622 1.79922 1.80216 0.22780 0.22658 0.22699 0.72315 0.89003 0.91968 0.55292 0.80872 0.91882 1.15951 0.83038 0.90332 0.48669 1.03621 0.99999 0.99542 0.06868 0.20726 0.27177 1.16067 0.82912 0.98757 0.86218 0.95273 0.81992 0.85111 0.09682 0.09648 0.13145 1.17417 0.81407 0.76745 0.16779 0.81051 0.90137 0.94919 -0.09406 -0.31779 0.19925 1.17434 0.81392 0.75201 0.68591 0.88534 0.89675 0.82260 0.05811 0.08325 0.24034 1.17432 0.81402 0.75749 0.54812 0.88865 0.97927 0.76850 -0.02889 0.19252 0.18457 1.17435 0.81403 0.75609 0.59893 0.86012 0.93212 0.81678 -0.05056 0.01501 0.23743 1.17436 0.81405 0.76125 0.51472 0.89515 0.97868 0.75437 -0.09213 0.13784 0.18711 1.17443 0.81397 0.76928 0.53807 0.97476 0.92629 0.70090 0.11561 -0.04389 0.17133 0.50406 0.18340 0.50425 0.18338 0.50583 0.18163 1.3487 0.5217 -0.0003 1.4461 -50.2744 -51.4702 -68.3535 5.8087 0.0023 0.0025 6.4250 5.2292 -11.6542 5.8087 0.0023 0.0025 28.5215 11.7450 -0.0178 7.6534 3.8893 -0.0050 14.1741 8.7609 -0.0060 -0.0075 -1633.4214 -701.4163 -69.2086 146.9358 0.0085 169.0318 0.0312 -0.0207 0.0085 -380.9378 -308.8985 -147.3830 0.0054 0.0110 55.4534 0 0 0 0 0 0 0 0 0 0 0 0 0 170.98359999999997 AuxInfo=1/0/N:10,9,7,8,6,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2/rA:13ClClN2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s1s5;s5;s2s7;s6;s8s9;s7;s9;s10;/rC:;;;;;;;;;;;;; 0.000000 6.418454 0.000000 3.026131 5.172321 0.000000 3.636853 6.178519 1.157488 0.000000 2.801347 4.075689 1.377650 2.535129 0.000000 1.781977 4.636597 2.421889 3.465733 1.435848 0.000000 4.148467 2.760127 2.412796 3.451480 1.430369 2.515842 0.000000 4.632178 1.786437 3.672035 4.776808 2.418431 2.850496 1.400989 0.000000 2.785820 4.102995 3.688127 4.795915 2.434453 1.405397 2.867879 2.466803 0.000000 4.097455 2.779987 4.166764 5.324244 2.789115 2.443257 2.456874 1.423124 1.412775 0.000000 5.003581 2.923396 2.662998 3.446953 2.202474 3.503435 1.093862 2.184415 3.961609 3.458063 0.000000 2.931452 4.957524 4.581488 5.629113 3.432601 2.166218 3.961297 3.455911 1.093533 2.177603 5.055080 0.000000 4.957681 2.909311 5.261338 6.418814 3.883688 3.430354 3.440918 2.182376 2.171946 1.094582 4.356059 2.500542 0.000000 1.8615561 0.5693628 0.4360083 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= 118 118 118 118 118 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 13747 LenC2= 2521 LenP2D= 8748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.60D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 117 117 117 117 117 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1258.92083218169 -1257.96726698758 0.953565194109 -1258.76669662026 -0.799429632678 -1258.95409240635 -0.187395786090 -1259.07113983072 -0.117047424373 -1259.08477581697 -0.013635986246 -1259.09355999770 -0.008784180725 -1259.09449491044 -0.000934912739 -1259.09452201857 -0.000027108134 -1259.09452908061 -0.000007062039 -1259.09452958969 -0.000000509078 -1259.09466308686 -0.000133497172 -1259.09466315892 -0.000000072064 -1259.09466296371 0.000000195209 -1259.09466330372 -0.000000340009 -1259.09466331391 -0.000000010191 -1259.09466331491 -0.000000001001 -1259.09466331509 -0.000000000172 -1259.09466331508 0.000000000002 -1259.09466331509 -0.000000000009 -1259.09466332 20 1.255734202460e+03 -4.186185755488e+03 1.057826992789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29164662. IVT= 64936 IEndB= 64936 NGot= 4160749568 MDV= 4132533377 LenX= 4132533377 LenY= 4132518052 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.30604433e-01 2.05260034e-01 -1.30362475e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 7 7 6 6 6 6 6 6 1 1 1 0.029669278 -0.014342937 -0.000009030 -0.028296090 0.016549782 0.000005057 -0.148538959 -0.099190720 0.000080626 0.151721586 0.097587581 -0.000061775 0.003604777 0.010334927 -0.000046036 -0.000304582 -0.020695363 0.000040937 -0.013958183 0.024815362 0.000012238 0.017500080 0.003991925 0.000000032 -0.003030584 -0.003967512 -0.000007782 -0.004910306 -0.014856260 -0.000011097 -0.001832857 0.005108006 -0.000002005 0.003286110 -0.003863847 -0.000002338 -0.004910269 -0.001470943 0.000001174 0.151721586 0.041951797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.11347684822 -1259.11348008759 -0.000003239368 -1259.11347611770 0.000003969890 -1259.11348362944 -0.000007511745 -1259.11348628728 -0.000002657842 -1259.11348630428 -0.000000016995 -1259.11348630940 -0.000000005119 -1259.11348631005 -0.000000000654 -1259.11348631015 -0.000000000103 -1259.11348631014 0.000000000010 -1259.11348631016 -0.000000000018 -1259.11348631 11 1.254909157369e+03 -4.160256495411e+03 1.045493181183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29164064. IVT= 64936 IEndB= 64936 NGot= 4160749568 MDV= 4132533377 LenX= 4132533377 LenY= 4132518052 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.01558 -0.05709 -0.01401 -0.00774 -0.03431 -0.00590 0.00000 -0.17261 -0.00669 0.00001 0.00001 0.04910 0.00001 -0.01967 -0.00001 -0.00072 0.00001 0.00000 -0.00004 -0.10278 -0.22073 0.00020 0.05374 -0.18943 -0.61186 0.68545 0.18264 0.90952 -0.40441 -0.67608 0.00045 0.74342 0.63308 -0.00018 -0.45757 -0.00022 0.12211 -0.70993 0.12039 0.00118 2.12932 0.84718 0.00006 -0.33055 -1.07260 0.00040 -0.10780 -1.26525 0.00043 0.58023 -1.00875 0.00025 -0.70460 2.91042 -1.69459 -1.02269 0.58617 -0.00024 0.77449 0.00017 0.06292 0.94380 0.49398 -0.13084 0.14727 0.58093 1.08299 1.36555 1.28887 -0.01714 -0.43075 3.41607 0.63935 1.28319 -0.36245 -3.17794 0.00001 0.02342 -0.00006 -0.07705 -0.05699 -0.08752 -0.33205 -0.10164 -0.07230 -0.14466 -0.10955 -0.01199 0.03178 0.06593 -0.06909 -0.01473 -0.06957 -0.01786 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74389 1.22393 0.97572 1.00887 1.10857 0.92565 1.78551 1.79868 1.80195 0.22808 0.22683 0.22701 0.71053 0.88047 0.91655 0.57024 0.81038 0.91021 0.74388 1.22394 0.97546 1.00928 1.10546 0.92761 1.78504 1.79901 1.80238 0.22822 0.22685 0.22717 0.70370 0.88419 0.92023 0.57097 0.82771 0.93108 1.15957 0.83046 0.90053 0.54734 1.01766 0.98118 0.98422 0.04682 0.22109 0.29295 1.16086 0.82904 1.00321 0.89585 0.90778 0.78188 0.86007 0.10179 0.10982 0.16003 1.17426 0.81411 0.76725 0.24698 0.80348 0.88839 0.92720 -0.10327 -0.31214 0.20471 1.17446 0.81395 0.75013 0.71044 0.86357 0.87594 0.80411 0.04965 0.08088 0.23949 1.17439 0.81403 0.76055 0.56234 0.87304 0.97455 0.75896 -0.00198 0.17449 0.18557 1.17445 0.81406 0.75338 0.63014 0.83633 0.91530 0.80238 -0.04697 -0.01579 0.23812 1.17440 0.81409 0.76215 0.52712 0.88568 0.97654 0.74849 -0.09901 0.13473 0.19163 1.17449 0.81401 0.77047 0.55713 0.96824 0.91455 0.69049 0.11483 -0.04472 0.17501 0.49890 0.18251 0.50089 0.18810 0.50157 0.18935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N N C C C C C C H H H 0.146942 0.107817 0.018194 0.189649 0.589009 -0.362604 -0.275951 -0.101417 -0.115808 -0.134500 0.318584 0.311007 0.309078 1.00000 4.27690822e-01 7.84738725e-02 1.76017918e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0871 0.1995 0.0000 1.1052 -50.2565 -51.0404 -68.9893 5.2144 0.0014 0.0029 6.5056 5.7216 -12.2272 5.2144 0.0014 0.0029 27.6059 10.6589 0.0092 7.0737 2.5239 0.0019 13.6131 8.3827 0.0009 -0.0011 -1709.5462 -717.0691 -70.4027 157.6778 0.0071 182.9182 -0.0333 0.0035 -0.0520 -394.9762 -326.3734 -151.9844 -0.0079 0.0040 60.4981 0 -1259.1134863 4.697E-9 2.724E-4 4.8367614,4.2538958,-9.0906572,3.8768154,0.0010701,0.0021213 C01 [X(C6H3Cl2N2)] 0.6760534 0.2427383 0.0000898 @ -0.000196354 0.000055005 -0.000001177 -0.000120907 0.000050769 -0.000000538 -0.000490525 -0.000219442 -0.000025215 -0.000113330 -0.000080689 0.000012995 0.001179681 0.000393113 0.000003324 -0.000286921 0.000035704 0.000011923 -0.000551021 -0.000228102 0.000004118 0.000440829 -0.000027564 -0.000000870 0.000426464 -0.000192631 -0.000004379 -0.000321475 0.000138825 -0.000001219 0.000011714 0.000035153 0.000000650 0.000003381 0.000032386 -0.000001073 0.000018465 0.000007472 0.000001462 170.98359999999997 AuxInfo=1/0/N:10,9,7,8,6,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2/rA:13ClClN2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s1s5;s5;s2s7;s6;s8s9;s7;s9;s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000084281 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H3Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.98359999999997 1 1 AuxInfo=1/0/N:10,9,7,8,6,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2/rA:13ClClN2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s1s5;s5;s2s7;s6;s8s9;s7;s9;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32027.inp" -scrdir="/scratch/" chk=000084281-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 000084281 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 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 (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| 0.001180 0.000271 0.002065 0.000667 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.130604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.7406743756 122 276 122 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 170.98359999999997 AuxInfo=1/0/N:10,9,7,8,6,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2/rA:13ClClN2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s1s5;s5;s2s7;s6;s8s9;s7;s9;s10;/rC:;;;;;;;;;;;;; 0.000000 6.418453 0.000000 3.026130 5.172321 0.000000 3.636853 6.178519 1.157488 0.000000 2.801347 4.075689 1.377649 2.535129 0.000000 1.781978 4.636596 2.421888 3.465733 1.435848 0.000000 4.148467 2.760127 2.412796 3.451480 1.430370 2.515842 0.000000 4.632178 1.786437 3.672035 4.776808 2.418432 2.850496 1.400989 0.000000 2.785821 4.102995 3.688127 4.795916 2.434454 1.405397 2.867879 2.466803 0.000000 4.097455 2.779987 4.166763 5.324244 2.789116 2.443256 2.456874 1.423124 1.412775 0.000000 5.003581 2.923396 2.662998 3.446953 2.202475 3.503435 1.093861 2.184415 3.961610 3.458063 0.000000 2.931453 4.957524 4.581488 5.629113 3.432601 2.166218 3.961297 3.455911 1.093532 2.177602 5.055080 0.000000 4.957680 2.909312 5.261337 6.418814 3.883688 3.430354 3.440918 2.182376 2.171946 1.094581 4.356059 2.500541 0.000000 C6H3Cl2N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 170.98359999999997 AuxInfo=1/0/N:10,9,7,8,6,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2/rA:13ClClN2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s1s5;s5;s2s7;s6;s8s9;s7;s9;s10;/rC:;;;;;;;;;;;;; 1.8615561 0.5693629 0.4360083 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= 13747 LenC2= 2521 LenP2D= 8748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.60D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 117 117 117 117 117 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1258.93838726615 -1257.99523060805 0.943156658097 -1258.78994254660 -0.794711938546 -1258.89098067038 -0.101038123780 -1259.09448536103 -0.203504690657 -1259.09824903699 -0.003763675958 -1259.11237925928 -0.014130222292 -1259.11337944551 -0.001000186223 -1259.11342717402 -0.000047728513 -1259.11344541248 -0.000018238462 -1259.11344720249 -0.000001790009 -1259.11350113179 -0.000053929303 -1259.11350120647 -0.000000074675 -1259.11350096150 0.000000244968 -1259.11350127327 -0.000000311768 -1259.11350130230 -0.000000029029 -1259.11350130418 -0.000000001883 -1259.11350130439 -0.000000000213 -1259.11350130441 -0.000000000021 -1259.11350130441 0.000000000008 -1259.11350130 20 1.254909079820e+03 -4.160256278126e+03 1.045493022626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29164260. IVT= 65132 IEndB= 65132 NGot= 4160749568 MDV= 4132533181 LenX= 4132533181 LenY= 4132517856 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= 7503 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29146753. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 8.09D-15 2.38D-09 XBig12= 6.07D+02 1.95D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.09D-15 2.38D-09 XBig12= 1.36D+02 2.30D+00. 39 vectors produced by pass 2 Test12= 8.09D-15 2.38D-09 XBig12= 1.39D+00 1.81D-01. 39 vectors produced by pass 3 Test12= 8.09D-15 2.38D-09 XBig12= 2.42D-03 1.03D-02. 38 vectors produced by pass 4 Test12= 8.09D-15 2.38D-09 XBig12= 1.38D-06 1.60D-04. 10 vectors produced by pass 5 Test12= 8.09D-15 2.38D-09 XBig12= 2.35D-10 2.26D-06. 2 vectors produced by pass 6 Test12= 8.09D-15 2.38D-09 XBig12= 5.65D-14 3.03D-08. 1 vectors produced by pass 7 Test12= 8.09D-15 2.38D-09 XBig12= 1.59D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 207 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.637 -13.274 113.222 -0.002 -0.010 33.326 362.330 -76.263 317.722 -0.002 -0.032 46.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT230.900S 2017-06-14T20:07:34.000+02:00 -100.90765 -100.87599 -14.39257 -14.37131 -10.21233 -10.19186 -10.16646 -10.14436 -10.13073 -10.12512 -9.38599 -9.35456 -7.21251 -7.19796 -7.19687 -7.18122 -7.16635 -7.16544 -1.29645 -1.06134 -0.99319 -0.98956 -0.93506 -0.87859 -0.84059 -0.77540 -0.72105 -0.68405 -0.68347 -0.65342 -0.62966 -0.62634 -0.60210 -0.58794 -0.56527 -0.54322 -0.53272 -0.50931 -0.46760 -0.46463 -0.44820 -0.43445 -0.40596 -0.34333 -0.34317 -0.25075 -0.23317 -0.21112 -0.18027 -0.11478 -0.11147 -0.04621 -0.04326 -0.03861 -0.01701 0.02244 0.03136 0.06708 0.07123 0.10378 0.12153 0.12986 0.14330 0.14992 0.15400 0.16887 0.18002 0.19291 0.19647 0.20407 0.21691 0.23134 0.24958 0.26645 0.27128 0.28202 0.31463 0.32425 0.35727 0.39163 0.39595 0.42053 0.44413 0.45327 0.47734 0.53060 0.53964 0.54319 0.55924 0.60556 0.63989 0.65145 0.69077 0.75368 0.76521 0.78493 0.85095 0.90317 0.96333 1.01350 1.03915 1.08226 1.15292 1.22814 5.68170 5.70743 5.70759 5.71248 5.73801 5.74074 8.60602 8.67604 22.01713 22.28441 22.35202 22.40227 22.44277 22.54149 31.00308 31.27058 217.50775 217.58284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N N C C C C C C H H H 0.146919 0.107782 0.018179 0.189656 0.589025 -0.362516 -0.276008 -0.101349 -0.115835 -0.134535 0.318590 0.311012 0.309081 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N C C C C C C 0.146919 0.107782 0.018179 0.189656 0.589025 -0.362516 0.042582 -0.101349 0.195177 0.174546 1.00000 -5.72947140e-01 4.33315936e-01 -8.97583339e-05 1.57636953e+02 -1.32736581e+01 1.13221651e+02 -1.50430000e-03 -1.03887481e-02 3.33259090e+01 -6.4384 -0.0023 0.0014 0.0020 3.3605 12.6305 87.0773 131.6358 135.8757 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 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 87.0732 131.6352 135.8748 195.5659 274.2164 311.2380 321.3150 386.2791 435.8153 471.4660 525.9758 573.3249 603.7558 671.7918 686.2690 841.0520 847.2880 877.8483 979.1386 1029.6294 1082.4129 1150.1832 1181.2531 1259.1740 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