Gaussian 09 GINC-KIMIK2074 CBGUSER 000283314 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.9876 0 1 AuxInfo=1/0/N:10,5,9,4,7,8,6,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s5;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23769.inp" -scrdir="/scratch/" chk=000283314.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000283314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 6 7 8 9 10 10 10 7 8 6 16 17 5 7 10 6 11 8 9 9 12 13 14 15 1.7214 1.7205 1.4014 1.01 1.0081 1.396 1.4102 1.4891 1.4152 1.0877 1.416 1.3933 1.3936 1.093 1.1027 1.097 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 6 6 16 5 5 7 4 4 6 3 3 5 1 1 4 2 2 6 7 7 8 4 4 4 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 16 17 17 7 10 10 6 11 11 5 8 8 4 9 9 6 9 9 8 12 12 13 14 15 14 15 15 118.4173 117.466 113.5576 118.6833 121.4013 119.9153 120.8656 119.599 119.5277 119.8893 121.4497 118.5509 119.2357 118.898 121.8663 120.015 118.7243 121.2606 118.7674 120.7584 120.4741 111.0529 113.2339 111.1682 107.2862 106.3561 107.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 16 16 17 17 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 11 11 3 3 5 5 1 1 4 4 2 2 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 5 8 5 8 6 11 6 11 1 9 1 9 13 14 15 13 14 15 3 8 3 8 2 9 2 9 8 12 8 12 7 12 7 12 -164.1271 19.742 -21.6209 162.2483 -0.5051 -179.4922 179.6198 0.6326 -179.8382 0.1367 0.0388 -179.9862 -120.9353 -0.1549 120.8589 59.1911 179.9715 -59.0146 -175.3782 0.8643 3.6097 179.8522 -4.5896 175.3079 179.2292 -0.8733 179.8329 -0.0451 -0.1421 179.9799 -179.583 0.2953 0.5182 -179.6035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 88 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16519 LenC2= 3149 LenP2D= 10743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.94D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00693 0.00910 0.01570 0.01618 0.01871 0.01925 0.01996 0.02040 0.02045 0.02085 0.02130 0.02176 0.07245 0.07342 0.14632 0.15999 0.16000 0.16000 0.16013 0.16040 0.16070 0.18376 0.23581 0.24982 0.25000 0.25033 0.25098 0.25599 0.29162 0.33397 0.33459 0.33466 0.33967 0.34315 0.34685 0.35297 0.40981 0.41507 0.43926 0.44928 0.45583 0.46056 0.46355 0.46992 0.52354 RFO step: Lambda=-6.03122815D-07. 1 2 3 0.00084416 0.00000112 0.00000000 0.00007326 0.00007325 0.00007325 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.45979 3.46473 2.62347 1.92189 1.91783 2.67138 2.67758 2.86193 2.69537 2.07225 2.68777 2.65941 2.64998 2.06438 2.08886 2.08371 2.08885 2.09451 2.10791 2.08077 2.04560 2.10832 2.12927 2.14497 2.07078 2.06743 2.12507 2.12251 2.03560 2.09045 2.05757 2.13516 2.06790 2.07717 2.13812 2.06692 2.11137 2.10489 1.93991 1.93945 1.93986 1.89096 1.85988 1.89099 3.13769 -0.00235 -0.00498 3.13817 0.00049 -3.14078 -3.14136 0.00056 3.14123 0.00020 -0.00011 -3.14113 -2.10623 0.00114 2.10852 1.03509 -3.14072 -1.03334 -3.14088 -0.00077 0.00039 3.14050 -0.00032 3.14050 -3.14043 0.00039 3.14159 -0.00002 -0.00056 3.14101 3.14107 -0.00051 0.00025 -3.14133 -0.00009 -0.00011 0.00012 0.00001 0.00004 0.00001 0.00016 0.00010 -0.00005 0.00003 0.00021 -0.00001 0.00009 0.00005 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00006 -0.00002 -0.00004 -0.00008 0.00007 0.00002 0.00006 0.00007 -0.00013 0.00011 0.00004 -0.00015 0.00018 -0.00009 -0.00009 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00002 0.00005 0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00126 -0.00126 0.00053 0.00015 0.00023 -0.00009 0.00015 -0.00019 -0.00005 -0.00004 0.00012 0.00008 0.00015 0.00006 0.00007 0.00003 0.00007 0.00001 -0.00034 -0.00079 0.00027 -0.00002 -0.00024 -0.00012 0.00005 0.00007 -0.00033 0.00008 0.00026 0.00019 0.00022 -0.00041 0.00036 0.00005 -0.00042 0.00043 -0.00023 -0.00020 0.00017 0.00020 0.00018 -0.00022 -0.00015 -0.00021 0.00176 0.00136 0.00100 0.00059 -0.00008 -0.00032 -0.00002 -0.00026 0.00010 -0.00011 0.00004 -0.00017 -0.00004 -0.00007 -0.00008 0.00002 -0.00001 -0.00002 -0.00016 0.00023 0.00008 0.00046 0.00021 0.00018 -0.00017 -0.00020 -0.00007 -0.00009 0.00013 0.00011 0.00000 0.00002 0.00003 0.00005 0.00021 0.00015 -0.00019 -0.00014 -0.00015 0.00004 0.00024 0.00037 -0.00011 0.00010 0.00031 -0.00011 0.00004 0.00011 -0.00004 0.00003 -0.00004 -0.00040 -0.00002 0.00042 -0.00008 -0.00006 0.00014 0.00026 -0.00008 -0.00018 -0.00008 0.00012 -0.00004 0.00013 0.00017 -0.00030 0.00021 0.00016 -0.00037 0.00052 -0.00025 -0.00027 -0.00016 -0.00035 -0.00015 0.00026 0.00019 0.00026 0.00142 -0.00009 0.00291 0.00139 -0.00034 -0.00040 -0.00021 -0.00028 0.00034 -0.00010 0.00021 -0.00023 -0.00018 -0.00020 -0.00022 -0.00005 -0.00007 -0.00008 -0.00090 0.00055 -0.00083 0.00061 0.00049 0.00111 -0.00096 -0.00033 -0.00013 0.00005 0.00031 0.00049 0.00055 0.00037 -0.00008 -0.00026 -0.00105 -0.00111 0.00034 0.00001 0.00008 -0.00005 0.00039 0.00019 -0.00016 0.00006 0.00043 -0.00003 0.00020 0.00017 0.00003 0.00006 0.00003 -0.00001 0.00001 0.00000 0.00019 -0.00009 -0.00010 0.00014 -0.00003 -0.00011 -0.00041 0.00020 0.00022 0.00032 0.00039 -0.00071 0.00057 0.00022 -0.00079 0.00095 -0.00049 -0.00046 0.00001 -0.00015 0.00003 0.00005 0.00004 0.00004 0.00318 0.00127 0.00390 0.00198 -0.00042 -0.00072 -0.00023 -0.00053 0.00044 -0.00021 0.00025 -0.00040 -0.00023 -0.00027 -0.00030 -0.00003 -0.00007 -0.00010 -0.00105 0.00077 -0.00075 0.00107 0.00070 0.00129 -0.00112 -0.00053 -0.00020 -0.00004 0.00044 0.00060 0.00055 0.00039 -0.00005 -0.00021 3.45875 3.46362 2.62381 1.92190 1.91790 2.67133 2.67797 2.86211 2.69521 2.07231 2.68820 2.65939 2.65018 2.06455 2.08890 2.08378 2.08887 2.09449 2.10793 2.08077 2.04579 2.10823 2.12917 2.14511 2.07076 2.06732 2.12466 2.12270 2.03582 2.09078 2.05795 2.13445 2.06847 2.07738 2.13733 2.06787 2.11089 2.10443 1.93992 1.93930 1.93989 1.89101 1.85991 1.89103 3.14087 -0.00108 -0.00108 3.14016 0.00007 -3.14150 -3.14159 0.00002 -3.14152 -0.00001 0.00015 -3.14153 -2.10646 0.00088 2.10822 1.03506 -3.14079 -1.03344 3.14125 0.00000 -0.00037 3.14157 0.00038 -3.14139 -3.14156 -0.00014 3.14139 -0.00006 -0.00012 -3.14157 -3.14157 -0.00012 0.00020 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000060 0.004725 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.556148e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 6 7 8 9 10 10 10 7 8 6 16 17 5 7 10 6 11 8 9 9 12 13 14 15 1.8308 1.8335 1.3883 1.017 1.0149 1.4136 1.4169 1.5145 1.4263 1.0966 1.4223 1.4073 1.4023 1.0924 1.1054 1.1027 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 6 6 16 5 5 7 4 4 6 3 3 5 1 1 4 2 2 6 7 7 8 4 4 4 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 16 17 17 7 10 10 6 11 11 5 8 8 4 9 9 6 9 9 8 12 12 13 14 15 14 15 15 120.0064 120.7744 119.2192 117.2041 120.7976 121.9983 122.8976 118.6472 118.4552 121.7578 121.6106 116.6315 119.7742 117.8899 122.3359 118.4821 119.0128 122.5051 118.4258 120.9726 120.6016 111.1487 111.1222 111.1458 108.344 106.5631 108.3457 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 16 16 17 17 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 11 11 3 3 5 5 1 1 4 4 2 2 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 6 6 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 5 8 5 8 6 11 6 11 1 9 1 9 13 14 15 13 14 15 3 8 3 8 2 9 2 9 8 12 8 12 7 12 7 179.7764 -0.1344 -0.2852 179.804 0.028 -179.9534 -179.9867 0.0319 -180.021 0.0116 -0.0061 -179.9735 -120.6781 0.0656 120.8093 59.3065 -179.9498 -59.2061 180.0407 -0.0443 0.0221 179.9372 -0.0184 -180.0625 -179.9336 0.0223 179.9998 -0.0012 -0.0322 -180.0332 -180.03 -0.029 0.0143 -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|-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 0 0 0 168.9876 AuxInfo=1/0/N:10,5,9,4,7,8,6,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s5;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.361836 0.000000 5.919389 3.024014 0.000000 2.706110 4.529000 3.717775 0.000000 3.995962 4.023470 2.437866 1.396025 0.000000 4.520417 2.720718 1.401366 2.445159 1.415200 0.000000 1.721418 3.976354 4.198305 1.410164 2.413959 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-0.04090 0.01064 -0.00497 -0.03698 -0.03716 -0.04478 0.05565 -0.01350 0.00502 0.00033 -0.01075 0.01372 -0.00513 -0.01456 -0.08919 0.07531 -0.04769 -0.55051 -1.16634 -0.14381 -0.73505 0.79539 -0.64215 -0.50590 -0.39987 0.41415 0.25416 0.05751 -0.55936 -0.21705 0.08647 -0.75641 0.75444 0.54022 0.17299 0.11018 0.09398 0.17960 0.17715 0.00025 -0.10990 -0.00948 0.15796 -0.01847 0.17178 0.11772 0.21832 0.28216 0.83671 -0.00390 0.47490 0.39106 -0.65356 -0.00085 -0.11050 0.92430 0.10689 -0.37555 0.67180 0.07174 -0.50265 -0.87965 0.35321 1.23972 0.15360 -0.26723 -1.03006 -0.82102 -0.30888 0.83197 0.21467 -0.91513 0.47838 -0.19098 -0.20254 -0.30162 -0.30065 -0.16361 -0.04747 0.28807 0.58242 -0.03689 0.00719 0.01128 0.03510 -0.05981 0.01203 -0.09920 0.03817 -0.01521 0.04284 -0.02083 -0.01365 0.02473 0.01625 -0.01217 -0.02663 -0.01979 0.00801 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74380 1.22406 0.97425 1.00985 1.08617 0.92197 1.78869 1.79819 1.80236 0.22785 0.22719 0.22767 0.75127 0.87124 0.91525 0.64241 0.82611 0.96806 0.74381 1.22406 0.97425 1.00997 1.08515 0.92632 1.78873 1.79776 1.80268 0.22785 0.22730 0.22759 0.75169 0.86451 0.91994 0.63760 0.83401 0.96784 1.15911 0.83127 0.82165 0.77026 0.95960 0.97346 1.20682 0.18126 0.18627 0.56083 1.17436 0.81398 0.75972 0.31020 0.92461 0.90247 0.77424 -0.13158 -0.36592 0.19025 1.17428 0.81407 0.74503 0.53613 0.90249 0.92863 0.82170 0.16736 0.23832 0.26992 1.17438 0.81403 0.76697 0.27281 0.87219 0.90182 0.80265 -0.06366 -0.29218 0.17435 1.17428 0.81392 0.74045 0.67082 0.82824 0.91056 0.88268 0.04000 0.05288 0.26858 1.17425 0.81400 0.73787 0.67017 0.83129 0.89686 0.90026 0.03705 0.03359 0.27585 1.17433 0.81403 0.75037 0.48821 0.89903 0.94988 0.78892 -0.04563 0.17151 0.21686 1.17415 0.81431 0.72262 0.72167 0.89638 0.92323 0.93263 0.16304 0.23970 0.23415 0.51816 0.24118 0.50958 0.22068 0.50705 0.24676 0.51446 0.26056 0.50730 0.24745 0.49780 0.20111 0.50361 0.19976 1.0949 2.8413 -0.8395 3.1585 -68.8187 -65.3951 -75.9821 1.9566 -2.6483 -1.6208 1.2466 4.6702 -5.9168 1.9566 -2.6483 -1.6208 24.4033 64.5753 -3.1498 9.8423 39.7716 -8.1451 -3.4376 14.0635 -3.7431 -4.5949 -1788.3941 -783.4278 -89.0211 42.5108 -31.3915 39.9222 -10.6229 -11.7409 -6.1550 -437.0263 -337.4349 -169.2443 -14.1436 -11.7632 -0.7523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9876 AuxInfo=1/0/N:10,5,9,4,7,8,6,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s5;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.562339 0.000000 6.055547 3.054619 0.000000 2.817101 4.666391 3.762851 0.000000 4.115443 4.117318 2.458894 1.413632 0.000000 4.667333 2.805653 1.388281 2.494602 1.426329 0.000000 1.830844 4.103838 4.225056 1.416915 2.416069 2.836778 0.000000 4.089359 1.833456 2.453606 2.832939 2.424063 1.422305 2.413667 0.000000 2.782620 2.796783 3.744779 2.474122 2.816739 2.476493 1.407301 1.402309 0.000000 3.143400 6.180838 5.004301 1.514467 2.546423 3.876379 2.564260 4.347382 3.866731 0.000000 4.981304 4.979175 2.688233 2.164996 1.096588 2.174261 3.410690 3.418605 3.913326 2.735796 0.000000 2.906936 2.923844 4.624434 3.462929 3.909161 3.462932 2.180878 2.172451 1.092422 4.744291 5.005748 0.000000 3.042407 6.661815 5.686431 2.173346 3.281587 4.528049 2.887809 4.858881 4.222367 1.105378 3.509548 4.983861 0.000000 4.242546 6.653888 4.962766 2.170945 2.642141 4.067944 3.473245 4.850834 4.644892 1.102654 2.365504 5.613173 1.790224 0.000000 3.041035 6.662296 5.687451 2.173305 3.282302 4.528465 2.887115 4.858992 4.222102 1.105371 3.511044 4.983525 1.772100 1.790237 0.000000 6.616059 2.583150 1.017023 4.581771 3.375282 2.091374 4.813772 2.662980 4.059848 5.912447 3.700698 4.766945 6.562125 5.944622 6.563870 0.000000 6.639181 4.063404 1.014870 4.088305 2.680032 2.097394 4.824900 3.373204 4.569031 5.106993 2.477412 5.518605 5.823161 4.842889 5.823407 1.752707 0.000000 1.5908686 0.6160824 0.4453382 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3403 NPrTT= 16519 LenC2= 3135 LenP2D= 10639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.17D-04 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1244.98559251272 -1245.03627755886 -0.050685046135 -1245.18986203702 -0.153584478163 -1245.18413748282 0.005724554195 -1245.20322236870 -0.019084885874 -1245.20604334248 -0.002820973784 -1245.20607416122 -0.000030818738 -1245.20608231237 -0.000008151152 -1245.20608238075 -0.000000068378 -1245.20629621258 -0.000213831833 -1245.20629644769 -0.000000235111 -1245.20629631889 0.000000128805 -1245.20629648923 -0.000000170344 -1245.20629649197 -0.000000002743 -1245.20629649216 -0.000000000182 -1245.20629649214 0.000000000014 -1245.20629649215 -0.000000000010 -1245.20629649 17 1.241592664330e+03 -4.258659191107e+03 1.113951755683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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. Integral accuracy reduced to 1.0D-05 until final iterations. 4.30753394e-01 1.11784553e+00 -3.30272056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.042008607 -0.027368299 -0.000504667 0.044217345 -0.023573988 0.000092376 -0.002641607 -0.003699839 -0.006802870 -0.001994972 0.000449223 -0.000984500 0.004236396 -0.004582915 0.000118491 0.008715619 0.007670684 0.004755656 0.026683812 0.018020591 0.000636962 -0.029470299 0.020601253 0.000189309 0.000119207 -0.005092772 -0.000623376 -0.013022733 0.006936969 0.000184085 0.000297970 0.005301083 0.000350225 0.000248612 -0.000249570 -0.000155041 -0.002083953 -0.000706687 0.001331408 0.003256807 0.003611127 -0.000008839 -0.002178037 -0.000700791 -0.001579660 0.008035590 -0.007798392 0.001833296 -0.002411152 0.011182321 0.001167146 0.044217345 0.012676225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1245.21955562432 -1245.21968488523 -0.000129260909 -1245.21967970199 0.000005183244 -1245.21968777621 -0.000008074219 -1245.21982215888 -0.000134382669 -1245.21982195981 0.000000199067 -1245.21982229608 -0.000000336273 -1245.21982246579 -0.000000169707 -1245.21982248697 -0.000000021180 -1245.21982248716 -0.000000000187 -1245.21982248720 -0.000000000046 -1245.21982248723 -0.000000000023 -1245.21982249 12 1.240966017341e+03 -4.229023158700e+03 1.099540542601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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. 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 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 -100.711402 -100.699054 -14.019542 -9.971083 -9.966067 -9.958880 -9.932954 -9.926322 -9.915940 -9.898315 -9.190317 -9.178035 -7.015854 -7.003710 -7.002501 -7.002129 -6.990050 -6.989859 -0.861457 -0.808246 -0.784961 -0.747476 -0.701578 -0.666419 -0.620590 -0.570825 -0.539134 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0.00493 -0.00016 -0.17267 0.31438 -0.05897 -0.00260 0.11453 0.04822 -0.19811 0.00294 0.47413 0.00130 0.37078 0.12049 0.01342 -0.30765 -0.00143 0.28011 -0.12069 -0.04187 -0.41897 0.06394 -0.00147 -0.74757 -0.00056 -0.03402 0.86065 0.66577 2.05362 0.42045 -0.84631 -1.18586 0.28388 -0.52936 0.69705 0.76762 -1.03054 -0.00107 -0.08793 -0.19451 0.00451 -0.27820 -0.08893 0.06728 0.22296 0.70151 -0.00030 0.00014 -0.02975 -0.14943 -0.11228 -0.08721 -0.16646 0.08040 -0.03202 0.00911 -0.00981 -0.01288 0.02720 0.01082 0.00695 -0.02070 -0.03340 0.01681 -0.00001 0.00000 0.00025 -0.00002 -0.00029 0.00004 -0.00013 -0.00001 0.00008 -0.00005 -0.00024 -0.00008 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.09115 -0.05737 -0.03638 0.03497 0.01626 -0.07019 -0.04808 0.08399 0.04725 0.19910 0.04072 0.08662 -0.11462 -0.06060 0.00035 -0.00576 0.00137 -0.03728 -0.00880 0.04108 -0.00027 -0.00012 0.00928 -0.00078 0.00008 -0.00002 -0.00017 -0.00017 0.00773 0.00035 -0.01968 -0.11904 0.00091 -0.04488 0.01820 -0.06111 -0.01824 0.01850 0.08823 0.00062 0.00813 -0.09283 -0.05703 -0.03320 0.00000 0.07856 -0.00003 -0.00971 -0.05560 0.00045 -0.06666 0.03788 -0.10652 0.00081 -0.08085 0.03299 -0.08618 0.00052 0.05196 0.00000 0.13459 0.14495 0.00389 -0.08509 -0.00013 0.05493 0.02210 -0.02509 0.06786 0.13628 -0.00053 -0.02193 0.00023 -0.01740 0.17626 0.20347 0.37037 0.11253 0.12773 0.41416 -0.37183 0.46517 -0.36794 -0.21268 0.41668 0.00323 0.14632 -0.34127 0.65906 0.32560 0.22573 -0.01120 -0.26729 -0.56594 0.00001 -0.00001 -0.00744 -0.00101 -0.00136 -0.00180 0.02051 -0.00759 0.00731 0.00484 0.00225 0.00701 -0.00535 -0.01027 0.00071 -0.01414 0.00378 -0.00149 0.00004 0.00001 0.00038 -0.00076 -0.00041 0.00026 0.00087 0.00027 -0.00004 0.00037 0.00103 0.00028 -0.00021 0.00015 0.00039 0.00000 0.00000 0.00008 0.01427 -0.00724 0.00266 0.00655 0.00923 -0.01368 -0.02170 0.03345 0.02533 0.09746 0.02521 0.07527 -0.09125 -0.04247 0.00027 0.01486 0.00183 -0.04582 -0.01266 0.06876 -0.00038 -0.00001 0.00252 -0.00804 0.00025 -0.00014 -0.00024 -0.00116 -0.03407 0.00135 -0.15980 -1.32137 0.01376 -1.17789 0.27142 -0.64024 -0.61068 -0.34670 0.45302 0.00260 -0.08746 -0.54437 -0.44731 -0.59932 -0.00001 0.83187 0.00094 0.20312 -0.04061 0.00055 0.25416 -0.06814 -0.16610 0.00203 -0.12901 0.05384 -0.27801 0.00227 0.00196 0.00201 0.34146 0.87825 -0.01376 0.33009 -0.00100 -0.20662 -0.01639 -0.08973 0.43870 0.26975 0.00061 0.76666 0.00117 -0.06163 -0.96917 -0.40214 -2.31976 -0.24556 0.00699 -0.88024 0.52470 -0.26726 0.71525 -0.04400 -0.86582 -0.00302 0.32219 -0.53839 0.48755 0.01230 0.01261 -0.15162 0.33056 0.56752 -0.00025 -0.00007 0.00452 -0.03505 -0.04661 -0.00113 -0.07359 0.03165 -0.00575 0.05174 -0.00877 -0.00472 0.02040 0.00108 -0.01353 -0.02022 -0.01443 0.00631 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22403 0.97457 1.01028 1.08699 0.92821 1.78802 1.79701 1.80257 0.22846 0.22770 0.22797 0.73547 0.85082 0.91412 0.69064 0.84616 0.98675 0.74383 1.22403 0.97458 1.01038 1.08563 0.93249 1.78716 1.79756 1.80281 0.22853 0.22775 0.22791 0.72462 0.85653 0.91778 0.67058 0.86971 0.98681 1.15901 0.83143 0.81029 0.75235 0.96137 0.97509 1.22405 0.19670 0.22036 0.56220 1.17441 0.81401 0.75941 0.34741 0.91549 0.89537 0.76710 -0.13671 -0.35059 0.19354 1.17430 0.81410 0.74381 0.54490 0.89104 0.92050 0.82601 0.16737 0.23861 0.27866 1.17439 0.81407 0.76779 0.26511 0.87464 0.89892 0.79796 -0.07990 -0.34219 0.17515 1.17443 0.81394 0.73610 0.71596 0.78867 0.88434 0.87706 0.05569 0.01174 0.26759 1.17440 0.81399 0.73359 0.72678 0.78693 0.87398 0.89613 0.06095 0.00058 0.27527 1.17435 0.81406 0.75263 0.50087 0.88844 0.95523 0.78392 -0.03100 0.17076 0.22088 1.17418 0.81433 0.72318 0.72579 0.88720 0.91435 0.93361 0.16428 0.22894 0.23631 0.51425 0.25558 0.50784 0.21766 0.50585 0.24769 0.51220 0.26753 0.50585 0.24770 0.48767 0.19209 0.49470 0.19319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N C C C C C C C H H H H H H H -0.063593 -0.068678 -0.692845 0.620564 -0.599305 0.654062 -0.325498 -0.342601 -0.230140 -0.802178 0.230169 0.274507 0.246458 0.220273 0.246451 0.320246 0.312110 0.00000 5.42857178e-01 1.36418580e+00 9.07104910e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3798 3.4674 0.0023 3.7319 -69.1969 -65.2221 -76.4062 2.4629 0.0032 -0.0046 1.0782 5.0529 -6.1311 2.4629 0.0032 -0.0046 26.9164 72.5763 0.0493 11.7531 47.0978 0.0586 -3.4445 16.2989 -0.0042 -0.0202 -1881.6785 -814.9327 -88.8265 43.8525 0.2934 42.0466 -0.2372 0.1303 -0.2113 -458.5775 -355.1707 -176.0136 -0.0929 -0.0184 -1.9410 0 -1245.2198225 9.158E-9 1.202E-4 0.8016075,3.7567267,-4.5583342,1.8310826,0.0024079,-0.0034255 C01 [X(C7H7Cl2N1)] 0.5428572 1.3641858 0.0009071 @ 0.000080908 0.000045192 -0.000006409 -0.000106902 0.000043257 -0.000010339 0.000079581 0.000117491 -0.000042059 0.000152114 0.000113874 -0.000014689 0.000049756 -0.000055892 -0.000058414 -0.000184530 0.000116147 0.000139764 -0.000236759 -0.000372705 0.000019325 0.000353245 -0.000350628 0.000009452 -0.000079112 0.000314231 -0.000010250 -0.000135165 0.000046909 0.000000953 0.000003759 0.000035293 -0.000013328 0.000003575 -0.000053043 -0.000006044 0.000001727 -0.000018805 0.000009620 0.000033792 0.000014491 0.000000766 0.000003573 -0.000014703 -0.000008661 -0.000005513 -0.000024260 -0.000041681 -0.000014049 0.000043151 0.000031994 168.9876 AuxInfo=1/0/N:10,5,9,4,7,8,6,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s5;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000283314 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.9876 0 1 AuxInfo=1/0/N:10,5,9,4,7,8,6,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s5;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24176.inp" -scrdir="/scratch/" chk=000283314-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 000283314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000120 0.005993 0.001379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.2967466791 130 292 130 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9876 AuxInfo=1/0/N:10,5,9,4,7,8,6,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s5;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.562340 0.000000 6.055548 3.054620 0.000000 2.817101 4.666391 3.762851 0.000000 4.115443 4.117318 2.458894 1.413632 0.000000 4.667333 2.805653 1.388281 2.494603 1.426330 0.000000 1.830844 4.103839 4.225057 1.416915 2.416069 2.836778 0.000000 4.089359 1.833456 2.453606 2.832939 2.424063 1.422305 2.413667 0.000000 2.782620 2.796784 3.744779 2.474122 2.816739 2.476494 1.407301 1.402309 0.000000 3.143400 6.180838 5.004301 1.514467 2.546423 3.876379 2.564260 4.347382 3.866731 0.000000 4.981303 4.979174 2.688233 2.164997 1.096587 2.174261 3.410689 3.418604 3.913325 2.735796 0.000000 2.906936 2.923844 4.624434 3.462929 3.909161 3.462932 2.180878 2.172451 1.092422 4.744291 5.005747 0.000000 3.042407 6.661815 5.686431 2.173346 3.281586 4.528049 2.887809 4.858881 4.222367 1.105378 3.509548 4.983861 0.000000 4.242547 6.653888 4.962766 2.170945 2.642141 4.067944 3.473245 4.850834 4.644892 1.102654 2.365504 5.613173 1.790224 0.000000 3.041035 6.662297 5.687452 2.173305 3.282302 4.528466 2.887115 4.858993 4.222103 1.105372 3.511044 4.983526 1.772100 1.790237 0.000000 6.616059 2.583150 1.017022 4.581771 3.375282 2.091373 4.813771 2.662980 4.059848 5.912447 3.700698 4.766944 6.562125 5.944622 6.563870 0.000000 6.639181 4.063403 1.014869 4.088305 2.680032 2.097394 4.824900 3.373204 4.569031 5.106993 2.477411 5.518605 5.823161 4.842889 5.823408 1.752707 0.000000 C7H7Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9876 AuxInfo=1/0/N:10,5,9,4,7,8,6,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s5;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;; 1.5908685 0.6160823 0.4453382 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= 3403 NPrTT= 16519 LenC2= 3135 LenP2D= 10639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.17D-04 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1245.02218499477 -1245.06320237346 -0.041017378695 -1245.20459437690 -0.141392003443 -1245.19838356508 0.006210811822 -1245.21538031078 -0.016996745697 -1245.21965766602 -0.004277355236 -1245.21967692887 -0.000019262850 -1245.21968723925 -0.000010310390 -1245.21968771177 -0.000000472513 -1245.21982237541 -0.000134663646 -1245.21982255647 -0.000000181058 -1245.21982246853 0.000000087944 -1245.21982263249 -0.000000163965 -1245.21982263658 -0.000000004083 -1245.21982263730 -0.000000000721 -1245.21982263733 -0.000000000035 -1245.21982263733 0.000000000007 -1245.21982264 17 1.240966017086e+03 -4.229023101402e+03 1.099540515000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.08D-15 1.85D-09 XBig12= 3.18D+02 9.19D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.08D-15 1.85D-09 XBig12= 5.97D+01 1.22D+00. 51 vectors produced by pass 2 Test12= 7.08D-15 1.85D-09 XBig12= 4.69D-01 1.21D-01. 51 vectors produced by pass 3 Test12= 7.08D-15 1.85D-09 XBig12= 4.53D-04 2.54D-03. 40 vectors produced by pass 4 Test12= 7.08D-15 1.85D-09 XBig12= 1.01D-07 5.86D-05. 8 vectors produced by pass 5 Test12= 7.08D-15 1.85D-09 XBig12= 1.67D-11 7.60D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.85D-09 XBig12= 2.77D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.074 4.000 110.260 0.004 -0.004 44.075 283.376 17.620 213.865 0.006 -0.003 63.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT410.200S 2018-03-30T08:45:19.000+02:00 -100.71140 -100.69905 -14.01954 -9.97108 -9.96607 -9.95888 -9.93295 -9.92632 -9.91594 -9.89831 -9.19032 -9.17803 -7.01585 -7.00371 -7.00250 -7.00213 -6.99005 -6.98986 -0.86146 -0.80825 -0.78496 -0.74748 -0.70158 -0.66642 -0.62059 -0.57082 -0.53913 -0.49327 -0.47570 -0.43093 -0.42420 -0.40342 -0.38615 -0.38109 -0.35813 -0.35774 -0.33309 -0.32822 -0.31074 -0.29503 -0.28115 -0.26552 -0.25556 -0.22469 -0.18133 -0.04764 -0.03556 -0.02976 0.00443 0.05797 0.09201 0.10048 0.10303 0.12333 0.14746 0.15276 0.16752 0.17423 0.17892 0.21389 0.22890 0.24299 0.24460 0.27016 0.28001 0.30078 0.33149 0.33398 0.35038 0.36488 0.36704 0.37310 0.37989 0.38770 0.39166 0.40048 0.42470 0.43480 0.43814 0.48239 0.51714 0.51996 0.52901 0.54056 0.55984 0.60732 0.64598 0.65007 0.68302 0.69558 0.70442 0.70813 0.75128 0.76965 0.81955 0.86097 0.88975 0.89272 0.92917 0.94509 1.00186 1.01242 1.04721 1.06548 1.10476 1.12974 1.15002 1.18003 1.27132 1.28135 1.33933 1.43817 5.86836 5.88416 5.90422 5.91074 5.92032 5.93509 8.78010 8.85994 22.25145 22.51241 22.58088 22.62112 22.65321 22.67856 22.77610 31.48301 217.67476 217.77100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N C C C C C C C H H H H H H H -0.063594 -0.068679 -0.692845 0.620565 -0.599305 0.654061 -0.325498 -0.342601 -0.230141 -0.802178 0.230169 0.274507 0.246458 0.220273 0.246451 0.320246 0.312110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N C C C C C C C -0.063594 -0.068679 -0.060489 0.620565 -0.369136 0.654061 -0.325498 -0.342601 0.044366 -0.088996 0.00000 5.42314927e-01 1.36440032e+00 3.54197580e-04 1.50074106e+02 3.99996625e+00 1.10259695e+02 3.56543267e-03 -3.61270555e-03 4.40747105e+01 -5.3082 0.0020 0.0023 0.0037 0.1677 7.3618 91.5946 118.4507 142.5488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.5937 118.4250 142.5476 186.5245 243.5604 244.3928 288.5080 329.8285 351.2821 374.9048 389.0530 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