Gaussian 09 GINC-KIMIK2033 CBGUSER 000035642 EM64L-G09RevD.01 5-May-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 320.77689999999996 0 1 AuxInfo=1/0/N:9,8,10,11,1,2,3,4,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12BrBrClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15153.inp" -scrdir="/scratch/" chk=000035642.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035642 1 2 3 4 5 6 7 8 9 10 11 12 79 79 35 35 14 14 14 12 12 12 12 1 78.9183361 78.9183361 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 11 8 11 8 10 10 11 9 12 1.9489 1.9489 1.708 1.7081 1.3427 1.3428 1.3429 1.3428 1.3428 1.3427 1.4907 1.0944 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 8 8 10 5 5 6 1 1 1 2 2 8 3 3 6 4 4 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 10 11 6 9 9 2 8 12 8 12 12 6 7 7 5 7 7 113.3714 113.3722 113.373 126.6265 116.6876 116.6859 112.9148 110.9339 105.3361 110.9357 105.3383 111.1119 116.6931 116.6811 126.6259 116.6948 116.6741 126.6311 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 11 11 8 8 10 10 8 8 11 11 10 10 5 5 5 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 8 8 10 10 10 10 11 11 9 9 9 9 9 9 6 9 4 7 5 9 3 7 3 6 4 5 1 2 12 1 2 12 -0.0055 179.9901 179.9632 0.0123 0.0037 -179.992 179.9826 -0.0083 -179.9771 0.0139 -179.967 -0.0161 -116.8228 116.8286 0.0009 63.1733 -63.1753 179.997 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 58 100 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 12 12 12 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= 13082 LenC2= 2600 LenP2D= 8836. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 2.85D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00888 0.01619 0.02448 0.02448 0.02449 0.02449 0.02473 0.08018 0.09716 0.16016 0.16057 0.16763 0.17792 0.23600 0.24361 0.25000 0.25000 0.25055 0.25179 0.26104 0.30123 0.34230 0.34437 0.34942 0.51095 0.51840 0.55450 0.56593 0.56636 0.59879 RFO step: Lambda=-3.27434554D-06. 1 2 3 0.00164979 0.00000458 0.00000000 0.00000529 0.00000322 0.00000322 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.78617 3.78617 3.37990 3.38020 2.58733 2.56730 2.58391 2.55389 2.57082 2.55744 2.85025 2.07125 1.99431 1.99435 1.98358 2.18013 2.01010 2.09296 1.96367 1.92346 1.86387 1.92348 1.86388 1.92362 2.04316 2.03127 2.20876 2.03851 2.03943 2.20524 0.00054 -3.14102 -3.13993 -0.00144 0.00043 -3.14120 -3.14139 -0.00071 3.14065 -0.00004 3.13970 0.00121 -2.05281 2.05286 0.00001 1.08881 -1.08870 -3.14155 -0.00012 -0.00013 0.00042 0.00044 0.00028 -0.00034 -0.00006 -0.00051 0.00018 0.00021 -0.00020 0.00012 0.00008 0.00045 0.00012 -0.00029 0.00028 0.00000 0.00007 -0.00001 -0.00004 -0.00002 -0.00004 0.00004 0.00022 0.00007 -0.00029 0.00001 0.00005 -0.00006 -0.00004 -0.00004 -0.00012 0.00010 -0.00003 -0.00003 -0.00002 0.00005 0.00007 0.00000 0.00014 -0.00009 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00000 -0.00009 -0.00009 0.00114 0.00113 0.00033 -0.00022 0.00001 -0.00046 -0.00009 -0.00025 -0.00025 -0.00011 -0.00029 -0.00013 -0.00055 -0.00009 -0.00011 0.00020 -0.00011 0.00012 -0.00004 0.00012 -0.00003 -0.00007 -0.00020 -0.00032 0.00051 -0.00034 -0.00021 0.00055 0.00005 0.00005 0.00017 -0.00014 0.00004 0.00004 0.00002 -0.00006 -0.00009 -0.00001 -0.00019 0.00012 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00087 -0.00090 0.00131 0.00138 0.00049 -0.00059 -0.00010 -0.00091 0.00034 0.00041 -0.00063 0.00044 0.00034 0.00163 0.00049 -0.00110 0.00102 0.00009 0.00039 -0.00009 -0.00025 -0.00015 -0.00026 0.00037 0.00094 0.00028 -0.00122 0.00002 0.00014 -0.00013 -0.00170 -0.00186 -0.00527 0.00456 -0.00141 -0.00125 -0.00078 0.00234 0.00313 0.00003 0.00604 -0.00379 0.00018 -0.00015 0.00004 0.00003 -0.00030 -0.00011 -0.00096 -0.00099 0.00245 0.00251 0.00082 -0.00081 -0.00008 -0.00137 0.00026 0.00016 -0.00089 0.00032 0.00005 0.00150 -0.00006 -0.00119 0.00090 0.00029 0.00028 0.00003 -0.00029 -0.00003 -0.00030 0.00030 0.00074 -0.00004 -0.00070 -0.00033 -0.00009 0.00040 -0.00165 -0.00181 -0.00510 0.00443 -0.00137 -0.00121 -0.00076 0.00228 0.00303 0.00002 0.00585 -0.00368 0.00019 -0.00017 0.00004 0.00004 -0.00031 -0.00011 3.78521 3.78518 3.38235 3.38271 2.58815 2.56648 2.58383 2.55252 2.57107 2.55760 2.84937 2.07157 1.99436 1.99585 1.98352 2.17894 2.01100 2.09324 1.96395 1.92349 1.86358 1.92345 1.86358 1.92392 2.04390 2.03123 2.20805 2.03818 2.03934 2.20564 -0.00111 3.14036 3.13816 0.00299 -0.00094 3.14078 3.14104 0.00157 -3.13950 -0.00002 -3.13764 -0.00247 -2.05262 2.05270 0.00005 1.08886 -1.08901 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000183 0.006847 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.168339e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 11 8 11 8 10 10 11 9 12 2.0036 2.0036 1.7886 1.7887 1.3692 1.3586 1.3673 1.3515 1.3604 1.3533 1.5083 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 8 8 10 5 5 6 1 1 1 2 2 8 3 3 6 4 4 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 10 11 6 9 9 2 8 12 8 12 12 6 7 7 5 7 7 114.2656 114.2681 113.6507 124.9121 115.1704 119.9175 112.5098 110.2059 106.7919 110.2074 106.7923 110.2155 117.0645 116.383 126.5525 116.7982 116.8506 126.351 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 11 11 8 8 10 10 8 8 11 11 10 10 5 5 5 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 11 11 8 8 10 10 10 10 11 11 9 9 9 9 9 6 9 4 7 5 9 3 7 3 6 4 5 1 2 12 1 2 0.0308 180.033 180.0953 -0.0826 0.0249 180.0226 180.0117 -0.0409 -180.0542 -0.002 -180.1087 0.0694 -117.6175 117.6202 0.0006 62.3845 -62.3778 -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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 320.77689999999996 AuxInfo=1/0/N:9,8,10,11,1,2,3,4,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12BrBrClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.248700 0.000000 5.536528 5.537002 0.000000 6.261343 6.261085 5.202392 0.000000 3.808943 3.809055 4.389141 2.604112 0.000000 3.250626 3.250713 2.604011 4.389138 2.399552 0.000000 5.197272 5.197456 2.603857 2.603773 2.399524 2.399513 0.000000 2.845429 2.845492 3.820280 3.820231 1.342746 1.342893 2.681111 0.000000 1.948870 1.948907 5.015828 5.015829 2.413155 2.413255 4.171857 1.490746 0.000000 4.448711 4.448922 1.707998 3.820075 2.681143 1.342794 1.342808 2.244359 3.613090 0.000000 4.845325 4.845573 3.820051 1.708070 1.342811 2.681068 1.342743 2.244240 3.613010 2.244256 0.000000 2.474652 2.474718 5.920181 4.942293 2.494406 3.334973 4.678794 2.143647 1.094371 4.387599 3.829888 0.000000 0.5317766 0.2524913 0.2384964 -10.07458 -10.07219 -10.04863 -10.02932 -9.23365 -9.23119 -7.05929 -7.05685 -7.04632 -7.04388 -7.04379 -7.04132 -1.03456 -0.92567 -0.91945 -0.83471 -0.83345 -0.82657 -0.75942 -0.70450 -0.64915 -0.60583 -0.58438 -0.50715 -0.48962 -0.45640 -0.44464 -0.42471 -0.41491 -0.39914 -0.36651 -0.35803 -0.31899 -0.31047 -0.30879 -0.30191 -0.29152 -0.27710 -0.27504 -0.27175 -0.26657 -0.26596 -0.14471 -0.12855 -0.09318 -0.04311 -0.02349 0.00704 0.01684 0.02575 0.02959 0.03269 0.06013 0.06442 0.07005 0.11369 0.13227 0.15717 0.16663 0.17682 0.20277 0.22202 0.24081 0.29005 0.29784 0.30848 0.30896 0.31769 0.32485 0.34595 0.35972 0.36118 0.38796 0.39722 0.43204 0.43412 0.43760 0.45939 0.46054 0.48736 0.48975 0.51511 0.52562 0.54623 0.55128 0.56024 0.58189 0.60559 0.64925 0.67621 0.68238 0.68259 0.68874 0.69691 0.71122 0.75134 0.78520 0.80633 0.91713 0.98243 0.99899 1.11696 1.14185 1.28818 1.34102 1.38843 5.82451 5.83716 5.84393 5.85377 5.86172 5.86578 6.53299 6.87791 8.81743 8.88011 22.35356 22.37360 22.37695 22.55669 31.41727 31.44748 31.47750 217.70188 217.80597 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 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 -100.75272 -100.75027 -14.07339 -14.07206 -14.06795 -10.07458 -10.07219 -10.04863 -10.02932 -9.23365 -9.23119 -7.05929 -7.05685 -7.04632 -7.04388 -7.04379 -7.04132 -1.03456 -0.92567 -0.91945 -0.83471 -0.83345 -0.82657 -0.75942 -0.70450 -0.64915 -0.60583 -0.58438 -0.50715 -0.48962 -0.45640 -0.44464 -0.42471 -0.41491 -0.39914 -0.36651 -0.35803 -0.31899 -0.31047 -0.30879 -0.30191 -0.29152 -0.27710 -0.27504 -0.27175 -0.26657 -0.26596 -0.14471 -0.12855 -0.09318 -0.04311 -0.02349 0.00704 0.01684 0.02575 0.02959 0.03269 0.06013 0.06442 0.07005 0.11369 0.13227 0.15717 0.16663 0.17682 0.20277 0.22202 0.24081 0.29005 0.29784 0.30848 0.30896 0.31769 0.32485 0.34595 0.35972 0.36118 0.38796 0.39722 0.43204 0.43412 0.43760 0.45939 0.46054 0.48736 0.48975 0.51511 0.52562 0.54623 0.55128 0.56024 0.58189 0.60559 0.64925 0.67621 0.68238 0.68259 0.68874 0.69691 0.71122 0.75134 0.78520 0.80633 0.91713 0.98243 0.99899 1.11696 1.14185 1.28818 1.34102 1.38843 5.82451 5.83716 5.84393 5.85377 5.86172 5.86578 6.53299 6.87791 8.81743 8.88011 22.35356 22.37360 22.37695 22.55669 31.41727 31.44748 31.47750 217.70188 217.80597 -0.00001 -0.00002 0.00005 0.00005 0.00002 -0.00014 -0.00019 -0.00039 0.00009 -0.00023 -0.00028 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00773 -0.00516 -0.04131 0.05144 -0.08080 0.28353 -0.42492 -0.23395 0.00731 -0.17599 -0.06901 -0.06472 0.04959 -0.01424 -0.04494 0.11025 -0.08368 0.00057 -0.00907 -0.03192 0.00341 0.00111 0.00055 -0.00118 0.00474 -0.00535 -0.00530 0.00042 0.01739 0.00217 0.05354 -0.00848 -0.11948 0.12812 -0.00943 -0.00247 0.07356 -0.02568 -0.00330 0.01184 0.00994 0.01953 -0.05383 -0.05537 0.00063 -0.00900 -0.01425 0.02089 0.03175 0.00382 0.03081 0.00184 0.05442 0.07007 -0.03802 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-0.03535 0.00235 -0.00002 -0.01494 0.03455 -0.00003 0.00058 0.13401 -0.03889 -0.00005 -0.08390 -0.00019 0.02715 0.11327 0.06061 0.00005 -0.00005 -0.05281 0.00503 0.05726 -0.01972 0.01223 0.04777 -0.05334 -0.05673 0.30790 0.49704 0.48194 0.10380 -1.29329 0.01626 -0.27580 -0.01886 -0.00001 0.00001 0.00410 -0.00494 -0.00001 0.00099 0.05035 0.00001 0.02812 0.00044 0.01570 0.00208 0.00111 0.00952 0.00089 -0.00564 -0.00213 0.00618 -0.00006 0.00005 0.00004 -0.00025 0.00073 -0.00055 0.00145 -0.00026 -0.00073 0.00425 0.00128 0.00116 0.00011 -0.00025 0.00000 0.00000 0.00031 -0.00035 -0.01444 -0.00257 0.01475 -0.00928 0.00171 -0.02918 0.00000 0.01567 -0.00150 -0.00547 -0.00242 0.01746 0.00001 -0.03164 0.02021 0.00003 -0.07303 0.00001 0.06211 -0.00001 -0.01558 -0.02088 0.00009 0.00001 -0.09348 0.12922 0.00002 -0.06840 0.00012 0.14951 -0.00001 0.00001 0.03842 0.00008 -0.02236 0.36429 0.00168 0.57069 0.00053 0.08468 0.00000 0.00002 0.20019 0.08333 1.78818 0.40428 0.39151 1.18495 -0.82096 -0.00041 1.10056 -0.54292 1.33355 0.00078 0.08414 -0.00295 -0.77475 -1.11056 0.16428 0.00057 1.25220 -0.29096 -0.15969 0.00029 0.23986 0.34097 -0.00022 0.00294 0.64506 0.18464 0.00021 -0.44579 -0.00096 -0.42893 0.25299 0.64932 0.00001 -0.00006 -0.19663 0.01943 -0.12824 0.17162 -0.10504 0.63946 0.28858 -0.72593 -1.83630 -1.87548 -0.31521 -0.41300 2.50708 0.05460 0.55871 0.42331 0.00003 -0.00004 -0.01561 0.03136 0.04247 -0.01239 -0.18241 0.00003 -0.11607 -0.00427 -0.09300 -0.03920 -0.03515 -0.18669 -0.01090 0.02621 0.04745 -0.02590 0.00045 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S 1.21773 0.77345 1.27464 1.34043 1.03089 0.44832 0.48208 0.23169 0.02111 0.02090 0.02018 1.21773 0.77344 1.27462 1.34054 1.03079 0.44832 0.48219 0.23161 0.02111 0.02091 0.02018 0.74385 1.22398 0.97508 1.00879 1.10624 0.89230 1.80328 1.78408 1.80075 0.22627 0.22790 0.22720 0.94170 0.69573 0.90046 0.89614 0.51718 0.91116 0.74385 1.22398 0.97508 1.00881 1.10609 0.89216 1.79410 1.79325 1.80077 0.22704 0.22714 0.22721 0.82417 0.81289 0.90066 0.71433 0.69957 0.91145 1.15975 0.83024 0.89588 0.71810 0.93936 1.14231 0.86365 -0.12185 0.24049 0.26616 1.15976 0.83021 0.89778 0.71523 1.03745 1.04738 0.85807 0.01241 0.05583 0.25677 1.15974 0.83028 0.89612 0.69743 1.14837 0.92874 0.86753 0.20791 -0.15051 0.26604 1.17442 0.81407 0.79118 0.24682 0.92675 0.87945 0.75398 -0.18592 0.11430 0.22242 1.17448 0.81391 0.70853 1.06567 0.84351 0.96391 0.75086 0.13090 0.34370 0.13952 1.17431 0.81418 0.78598 0.45232 0.90735 0.88033 0.80115 0.23707 0.02191 0.21042 1.17432 0.81418 0.78469 0.45388 0.89374 0.89150 0.80119 0.15242 0.11646 0.21142 0.50473 0.09986 0.0839 -0.8858 -0.0004 0.8897 -99.4498 -96.2666 -92.1802 1.5726 0.0012 -0.0015 -3.4843 -0.3010 3.7853 1.5726 0.0012 -0.0015 77.8551 -3.8966 -0.0071 33.2854 -12.2954 -0.0029 23.6189 1.3146 -0.0045 -0.0001 -2855.5301 -1242.8024 -546.5556 -17.4620 0.0054 35.6731 0.0273 -0.0102 0.0283 -652.6315 -526.4571 -311.2114 -0.0007 0.0177 -8.8520 0 0 0 0 0 0 0 0 0 0 0 0 320.77689999999996 AuxInfo=1/0/N:9,8,10,11,1,2,3,4,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12BrBrClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.331979 0.000000 5.708859 5.708932 0.000000 6.402081 6.403137 5.362908 0.000000 3.869621 3.869674 4.497134 2.690058 0.000000 3.343879 3.343849 2.687938 4.501297 2.426339 0.000000 5.292722 5.292881 2.685551 2.686598 2.420075 2.422213 0.000000 2.894248 2.894278 3.936878 3.941214 1.369158 1.367346 2.727990 0.000000 2.003552 2.003556 5.177260 5.115745 2.430254 2.490336 4.235412 1.508288 0.000000 4.547046 4.547402 1.788566 3.924911 2.708606 1.351461 1.360417 2.283657 3.688389 0.000000 4.928609 4.928184 3.918727 1.788726 1.358554 2.712573 1.353338 2.291096 3.657641 2.271434 0.000000 2.546448 2.546458 6.056013 4.985178 2.478318 3.391186 4.702149 2.149137 1.096058 4.432568 3.832408 0.000000 0.5027926 0.2413076 0.2273081 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= 126 127 127 127 127 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 13082 LenC2= 2589 LenP2D= 8741. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 3.07D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 127 127 127 127 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1263.36030646754 -1263.32239805171 0.037908415825 -1263.51729523992 -0.194897188204 -1263.52207964242 -0.004784402510 -1263.52643026864 -0.004350626219 -1263.52742133430 -0.000991065659 -1263.52748356718 -0.000062232874 -1263.52748599225 -0.000002425077 -1263.52748648875 -0.000000496492 -1263.52748650271 -0.000000013967 -1263.52748650504 -0.000000002324 -1263.52748650521 -0.000000000171 -1263.52748650522 -0.000000000013 -1263.52748650524 -0.000000000016 -1263.52748651 14 1.242657899839e+03 -4.353507356693e+03 1.158480380667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451684. IVT= 70834 IEndB= 70834 NGot= 939524096 MDV= 903196393 LenX= 903196393 LenY= 903179052 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.29938475e-02 -3.48492771e-01 -1.70716116e-04 1 2 3 4 5 6 7 8 9 10 11 12 35 35 17 17 7 7 7 6 6 6 6 1 -0.007947390 0.007320551 -0.016968376 -0.007941086 0.007306177 0.016960485 0.011835022 0.039085010 0.000007129 0.028462849 -0.029250866 -0.000014347 -0.002915379 -0.013324675 -0.000037923 0.000832551 0.011819918 0.000007975 0.010365001 -0.000585241 -0.000032374 -0.024105454 -0.000570853 -0.000004340 -0.002126900 -0.020737379 0.000005593 -0.006622350 -0.007607805 -0.000013068 -0.003637969 0.008461122 0.000085189 0.003801104 -0.001915959 0.000004058 0.039085010 0.012689787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.53856362788 -1263.53862632010 -0.000062692213 -1263.53860833926 0.000017980841 -1263.53863917799 -0.000030838732 -1263.53864046147 -0.000001283477 -1263.53864050780 -0.000000046339 -1263.53864053065 -0.000000022842 -1263.53864053125 -0.000000000600 -1263.53864053141 -0.000000000161 -1263.53864053143 -0.000000000018 -1263.53864053 10 1.241932040195e+03 -4.320625592138e+03 1.142534315042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451684. IVT= 70834 IEndB= 70834 NGot= 939524096 MDV= 903196393 LenX= 903196393 LenY= 903179052 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -100.751186 -100.749069 -14.081704 -14.079926 -14.077206 -10.082525 -10.081185 -10.059453 -10.041447 -9.230109 -9.227982 -7.056338 -7.054228 -7.042739 -7.040626 -7.040621 -7.038465 -1.023661 -0.912641 -0.911153 -0.818538 -0.817386 -0.813199 -0.757162 -0.706048 -0.651251 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S 1.21923 0.77303 1.27225 1.33773 1.02431 0.45679 0.48941 0.24549 0.02048 0.02082 0.01878 1.21923 0.77304 1.27214 1.33774 1.02441 0.45671 0.48941 0.24557 0.02048 0.02082 0.01878 0.74387 1.22395 0.97538 1.00908 1.10652 0.90169 1.80269 1.78291 1.80112 0.22664 0.22847 0.22745 0.93016 0.67455 0.90198 0.90591 0.55173 0.92970 0.74387 1.22395 0.97537 1.00911 1.10617 0.90209 1.79344 1.79215 1.80115 0.22750 0.22764 0.22745 0.81060 0.79370 0.90227 0.74013 0.71829 0.93025 1.15981 0.83022 0.89698 0.73745 0.92979 1.13384 0.85425 -0.11083 0.24570 0.27364 1.15979 0.83022 0.89724 0.73189 1.03054 1.04091 0.85144 0.00821 0.06689 0.25988 1.15979 0.83027 0.89732 0.71280 1.14469 0.91925 0.86037 0.21125 -0.15797 0.27008 1.17451 0.81410 0.79186 0.27824 0.91482 0.86030 0.74622 -0.17148 0.10620 0.22211 1.17460 0.81393 0.71251 1.05594 0.82041 0.95693 0.72690 0.11949 0.31356 0.16073 1.17442 0.81423 0.77876 0.49295 0.88877 0.85394 0.78708 0.22711 0.02431 0.21085 1.17443 0.81423 0.77839 0.49305 0.87161 0.86906 0.78640 0.14813 0.10959 0.21097 0.50237 0.11619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Cl Cl N N N C C C C H 0.121669 0.121678 0.076205 0.074866 0.049148 0.122999 0.152156 0.263121 -0.854999 -0.252421 -0.255860 0.381438 0.00000 -9.52590084e-02 -3.80913117e-01 2.29024764e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2421 -0.9682 0.0006 0.9980 -99.8996 -96.9879 -92.4335 1.7588 -0.0014 0.0011 -3.4592 -0.5476 4.0068 1.7588 -0.0014 0.0011 77.3965 -5.4849 0.0380 32.6918 -11.5815 0.0111 22.3610 1.4222 0.0091 0.0066 -2979.9165 -1315.8452 -568.4835 -24.2231 -0.0036 31.7019 -0.0880 0.0682 -0.1369 -685.0277 -546.8851 -329.1578 -0.0072 -0.0016 -11.5916 0 -1263.5386405 9.31E-9 3.199E-4 -2.5718494,-0.4071229,2.9789722,1.3076382,-0.0010694,0.0008108 C01 [X(C4H1Br2Cl2N3)] -0.095259 -0.3809131 0.000229 @ 0.000071587 -0.000078688 0.000081159 0.000077651 -0.000079749 -0.000083996 0.000163225 0.000394479 -0.000029129 0.000301139 -0.000325997 0.000084057 0.000687529 0.000103162 0.000121068 0.000826997 -0.000412984 -0.000061931 -0.000003435 -0.000030435 0.000074905 -0.000802504 0.000034271 0.000026889 0.000062973 0.000412749 -0.000008261 -0.000742439 0.000151641 0.000128431 -0.000597243 -0.000048830 -0.000333662 -0.000045479 -0.000119619 0.000000470 320.77689999999996 AuxInfo=1/0/N:9,8,10,11,1,2,3,4,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12BrBrClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035642 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4HBr2Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.77689999999996 0 1 AuxInfo=1/0/N:9,8,10,11,1,2,3,4,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12BrBrClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15464.inp" -scrdir="/scratch/" chk=000035642-Freq.chk nprocshared=4 mem=7GB #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 000035642 1 2 3 4 5 6 7 8 9 10 11 12 79 79 35 35 14 14 14 12 12 12 12 1 78.9183361 78.9183361 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 2 2 2 0 0 0 0 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 (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| 0.000829 0.000320 0.002386 0.001141 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.961942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.6205904475 130 282 130 47 47 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 320.77689999999996 AuxInfo=1/0/N:9,8,10,11,1,2,3,4,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12BrBrClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.331979 0.000000 5.708859 5.708932 0.000000 6.402080 6.403136 5.362908 0.000000 3.869620 3.869674 4.497135 2.690058 0.000000 3.343879 3.343849 2.687939 4.501297 2.426340 0.000000 5.292721 5.292881 2.685551 2.686597 2.420075 2.422213 0.000000 2.894248 2.894278 3.936878 3.941214 1.369158 1.367346 2.727989 0.000000 2.003552 2.003556 5.177260 5.115744 2.430254 2.490336 4.235411 1.508288 0.000000 4.547047 4.547403 1.788566 3.924911 2.708607 1.351462 1.360417 2.283658 3.688390 0.000000 4.928609 4.928183 3.918727 1.788726 1.358555 2.712573 1.353338 2.291096 3.657641 2.271434 0.000000 2.546448 2.546458 6.056013 4.985178 2.478318 3.391186 4.702148 2.149138 1.096057 4.432568 3.832409 0.000000 C4HBr2Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 320.77689999999996 AuxInfo=1/0/N:9,8,10,11,1,2,3,4,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12BrBrClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; 0.5027926 0.2413076 0.2273081 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= 13082 LenC2= 2589 LenP2D= 8741. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 3.07D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 127 127 127 127 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1263.37806139257 -1263.32136042374 0.056700968836 -1263.52732749327 -0.205967069533 -1263.53276268838 -0.005435195113 -1263.53765682886 -0.004894140475 -1263.53845260350 -0.000795774645 -1263.53863605836 -0.000183454860 -1263.53863988352 -0.000003825158 -1263.53864072134 -0.000000837819 -1263.53864072449 -0.000000003153 -1263.53864073612 -0.000000011629 -1263.53864073631 -0.000000000184 -1263.53864073638 -0.000000000076 -1263.53864073638 0.000000000005 -1263.53864074 14 1.241932037189e+03 -4.320625569814e+03 1.142534301441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451888. IVT= 71038 IEndB= 71038 NGot= 939524096 MDV= 903196189 LenX= 903196189 LenY= 903178848 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523842 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37384888. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.00D-14 2.56D-09 XBig12= 2.67D+02 8.28D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.00D-14 2.56D-09 XBig12= 1.27D+02 2.54D+00. 36 vectors produced by pass 2 Test12= 1.00D-14 2.56D-09 XBig12= 1.08D+00 2.18D-01. 36 vectors produced by pass 3 Test12= 1.00D-14 2.56D-09 XBig12= 3.71D-03 9.91D-03. 36 vectors produced by pass 4 Test12= 1.00D-14 2.56D-09 XBig12= 2.48D-06 2.41D-04. 17 vectors produced by pass 5 Test12= 1.00D-14 2.56D-09 XBig12= 4.99D-10 3.41D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 2.56D-09 XBig12= 8.47D-14 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 200 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.976 9.517 121.311 -0.007 0.000 92.893 245.020 26.671 250.204 -0.014 0.022 170.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT350.200S Fri May 5 12:24:29 2017 -100.75119 -100.74907 -14.08170 -14.07993 -14.07721 -10.08253 -10.08119 -10.05945 -10.04145 -9.23011 -9.22798 -7.05634 -7.05423 -7.04274 -7.04063 -7.04062 -7.03847 -1.02366 -0.91264 -0.91115 -0.81854 -0.81739 -0.81320 -0.75716 -0.70605 -0.65125 -0.61013 -0.57748 -0.50183 -0.48175 -0.45239 -0.43895 -0.41987 -0.41269 -0.38907 -0.36910 -0.35438 -0.31515 -0.30799 -0.30730 -0.30187 -0.29260 -0.27941 -0.27759 -0.27560 -0.27067 -0.26986 -0.15496 -0.13588 -0.11169 -0.06320 -0.05871 -0.03002 0.00691 0.02320 0.02487 0.03214 0.05866 0.06137 0.06707 0.10027 0.12221 0.15428 0.15461 0.16340 0.20962 0.22167 0.23783 0.28075 0.28890 0.30406 0.30607 0.31610 0.32984 0.34196 0.34608 0.35572 0.36861 0.38941 0.42812 0.42977 0.44054 0.44071 0.46117 0.48501 0.48554 0.48856 0.52332 0.54272 0.54699 0.55461 0.58326 0.60802 0.64564 0.67420 0.67989 0.68039 0.68681 0.69558 0.70505 0.74864 0.78823 0.81360 0.92162 0.97776 0.98297 1.10792 1.12937 1.28359 1.33622 1.37950 5.82661 5.83808 5.84399 5.85437 5.85981 5.86603 6.31878 6.63646 8.76696 8.84477 22.33297 22.35946 22.36252 22.53319 31.40788 31.43667 31.46453 217.64605 217.75885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Cl Cl N N N C C C C H 0.121669 0.121678 0.076206 0.074867 0.049149 0.122999 0.152157 0.263120 -0.854999 -0.252421 -0.255863 0.381438 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Cl Cl N N N C C C C 0.121669 0.121678 0.076206 0.074867 0.049149 0.122999 0.152157 0.263120 -0.473560 -0.252421 -0.255863 0.00000 9.47338998e-02 -3.81039249e-01 -5.15980727e-04 1.40976175e+02 9.51677945e+00 1.21311375e+02 -7.39345902e-03 -3.02705795e-05 9.28933131e+01 -2.5567 0.0011 0.0023 0.0024 5.7534 7.0688 19.1543 56.2505 96.9047 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 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 19.0463 56.2497 96.9044 128.5191 140.9514 152.6793 189.1845 216.9426 235.9964 388.3761 414.5849 438.2999 558.0663 616.9991 633.0220 647.1380 701.9517 798.3740 817.9001 887.7919 913.9259 1143.1970 1170.4004 1176.3436 1207.9437 1258.8066 1334.8106 1424.1263 1439.9895 3155.4100 36.7412 39.4736 24.1134 36.3012 16.1656 14.5868 32.2592 16.4359 25.2730 21.1141 13.8905 16.0203 10.5460 9.8691 12.3586 6.0419 10.3045 12.2177 12.2055 13.3771 7.9346 2.9437 1.0608 8.4990 11.9220 2.0086 10.9066 8.6864 11.4881 1.0880 0.0079 0.0736 0.1334 0.3533 0.1892 0.2003 0.6803 0.4558 0.8293 1.8764 1.4067 1.8133 1.9351 2.2136 2.9178 1.4908 2.9915 4.5883 4.8107 6.2121 3.9048 2.2667 0.8561 6.9292 10.2493 1.8753 11.4493 10.3798 14.0352 6.3826 0.1730 0.0621 0.4622 0.0514 0.0058 0.2381 0.0448 0.5244 0.3616 5.1631 4.6771 4.2725 87.4286 61.2380 0.0001 21.0922 51.8837 138.9613 0.0290 4.4787 6.8624 16.6633 24.8307 80.5985 112.9390 246.6999 20.3151 499.1442 493.8986 2.0852 35 35 17 17 7 7 7 6 6 6 6 1 0.12 0.33 -0.02 -0.11 -0.33 -0.02 0.00 0.00 0.40 0.00 0.00 -0.51 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 0.00 0.20 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 0.38 0.38 -0.13 0.08 -0.38 0.13 0.08 0.00 0.00 -0.43 0.00 0.00 -0.22 0.00 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0.237770e+00 -0.623844 -1.436453 0.888589e+04 3.948701 9.092220 1 0.113877e+02 1.056437 2.432537 2 0.420661e+01 0.623932 1.436657 3 0.267727e+01 0.427693 0.984799 4 0.216376e+01 0.335209 0.771847 5 0.202644e+01 0.306733 0.706279 6 0.191811e+01 0.282873 0.651338 7 0.167040e+01 0.222821 0.513064 8 0.154089e+01 0.187773 0.432363 9 0.147100e+01 0.167612 0.385941 10 0.118131e+01 0.072363 0.166623 11 0.115640e+01 0.063108 0.145311 12 0.113717e+01 0.055824 0.128541 13 0.107259e+01 0.030432 0.070073 14 0.105366e+01 0.022699 0.052266 0.100000e+01 0.000000 0.000000 0.223725e+09 8.349715 19.225930 0.522614e+07 6.718181 15.469184 000035642 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2408 -0.9685 -0.0013 0.9980 -100.3142 -96.9365 -92.4336 -0.9363 -0.0023 -0.0045 -3.7528 -0.3751 4.1279 -0.9363 -0.0023 -0.0045 178.1741 1.6458 0.0339 49.9222 -6.8662 0.0089 56.3139 3.6762 0.0079 0.0020 -3150.9534 -1315.4972 -568.4835 47.5037 -0.0891 -29.7457 -0.1669 -0.0023 -0.1858 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