Gaussian 09 GINC-KIMIK2065 CBGUSER 000002182 EM64L-G09RevD.01 10-Apr-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 249.03249999999986 0 1 AuxInfo=1/0/N:16,14,7,10,8,15,11,12,13,9,2,1,5,6,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClO1NNN2CC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;s7;s4s5s6;s4;s5s8;s3s6s10;s1s8;s11;s2s13;s14s15;s7;s7;s10;s10;s5;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23361.inp" -scrdir="/scratch/" chk=000002182.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 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 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 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 13 14 14 15 16 13 15 12 7 9 10 9 11 21 9 12 8 17 18 11 13 12 19 20 14 15 16 22 16 23 1.7407 1.7308 1.2243 1.4443 1.3714 1.4411 1.3694 1.4065 1.0136 1.311 1.3917 1.5119 1.0959 1.096 1.4103 1.4012 1.5274 1.0926 1.0925 1.4005 1.3944 1.3953 1.0874 1.3933 1.0872 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 7 9 9 9 11 9 4 4 4 8 8 17 7 7 11 4 4 5 4 4 4 12 12 19 5 5 8 3 3 6 1 1 8 11 11 16 2 2 13 14 14 15 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 11 21 21 12 8 17 18 17 18 18 11 13 13 5 6 6 12 19 20 19 20 20 8 14 14 6 10 10 8 15 15 16 22 22 13 16 16 15 23 23 127.1028 122.9111 109.9861 122.264 120.3336 117.4024 106.4107 111.644 108.5194 108.5204 109.497 109.4951 109.1215 120.6926 119.6234 119.6841 118.1571 113.8935 127.9493 99.19 112.063 112.0653 110.21 110.2138 112.3546 120.1395 120.4579 119.4026 125.9588 123.5214 110.5197 120.109 119.5689 120.3221 120.4212 120.3977 119.1811 122.7032 117.2471 120.0497 120.1204 118.874 121.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 11 11 21 21 9 9 21 21 12 12 9 9 4 4 17 17 18 18 7 7 13 13 7 7 11 11 4 4 19 19 20 20 5 5 8 8 1 1 8 8 11 11 22 22 2 2 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 9 9 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 17 18 8 17 18 5 6 5 6 12 19 20 12 19 20 4 6 4 6 8 14 8 14 4 5 3 10 11 13 11 13 11 13 5 14 5 14 1 15 1 15 3 6 3 6 3 6 16 22 16 22 2 16 2 16 15 23 15 23 14 23 14 23 0.032 -120.7388 120.8013 -179.96 59.2691 -59.1907 -0.0447 179.9961 179.9482 -0.011 -179.9906 63.7025 -63.6787 0.0161 -116.2907 116.3281 0.029 179.9818 -179.9674 -0.0146 -0.0055 179.9661 179.9911 -0.0374 -0.0008 -179.9553 179.9186 0.0118 -0.0056 -179.988 120.1932 -59.7892 -120.2044 59.8132 -0.006 -179.9779 179.9764 0.0045 -0.023 179.9827 179.9944 0.0001 -179.9265 -0.017 -62.2143 117.6952 62.3572 -117.7333 -179.9763 0.019 -0.0045 179.9908 -0.0274 -179.999 179.9669 -0.0047 -0.0001 -179.9835 -179.9954 0.0212 -179.9684 0.0146 0.0047 179.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 7021 NPrTT= 35335 LenC2= 6163 LenP2D= 20488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.47D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00748 0.00954 0.00995 0.01417 0.01456 0.01757 0.01819 0.01936 0.02047 0.02076 0.02111 0.02115 0.02118 0.02159 0.02163 0.02170 0.04589 0.05510 0.06894 0.07398 0.08257 0.09247 0.09923 0.10783 0.13511 0.16001 0.16052 0.19882 0.22712 0.23254 0.24015 0.24600 0.24888 0.25000 0.25000 0.25013 0.25287 0.27042 0.28864 0.30021 0.30920 0.32204 0.34132 0.34151 0.34520 0.34527 0.35134 0.35141 0.37064 0.38062 0.39685 0.41938 0.43544 0.44076 0.45119 0.45431 0.45875 0.46504 0.47255 0.47477 0.49775 0.61342 0.93163 RFO step: Lambda=-4.63280703D-06. 1 2 3 0.00105000 0.00000290 0.00000000 0.00000419 0.00000284 0.00000284 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.42889 3.41637 2.36753 2.77154 2.60635 2.77516 2.59635 2.66719 1.92775 2.54232 2.68989 2.88600 2.09791 2.09789 2.69345 2.66818 2.97868 2.08969 2.08970 2.67601 2.66820 2.65679 2.06916 2.66284 2.06625 2.20844 2.20044 1.87430 2.13445 2.03706 2.11168 1.84210 1.93508 1.92179 1.92177 1.91508 1.91511 1.85332 2.12179 2.10208 2.05932 2.07991 2.04241 2.16087 1.77034 1.96577 1.96576 1.92770 1.92788 1.90348 2.08670 2.09284 2.10365 2.21963 2.16791 1.89564 2.06222 2.09680 2.12416 2.09911 2.09578 2.08830 2.11877 2.07805 2.08637 2.09376 2.10456 2.08487 0.00037 -2.12231 2.12308 3.14156 1.01888 -1.01892 -0.00015 3.14130 -3.14140 0.00005 3.14148 1.08084 -1.08086 -0.00045 -2.06109 2.06039 -0.00017 3.14158 3.14158 0.00013 0.00020 -3.14141 -3.14155 0.00002 0.00043 -3.14131 -3.14005 -0.00069 -0.00032 3.14134 2.12629 -1.01523 -2.12693 1.01473 0.00007 -3.14150 -3.14159 0.00003 -0.00006 3.14152 -3.14158 -0.00001 3.14015 0.00071 -1.05512 2.08863 1.05216 -2.08728 3.14159 0.00000 -0.00003 3.14157 0.00000 3.14156 -3.14158 -0.00001 0.00001 3.14159 -3.14159 0.00000 3.14158 0.00000 0.00001 -3.14157 0.00019 -0.00015 -0.00077 -0.00003 -0.00062 -0.00033 0.00010 -0.00020 0.00000 0.00017 -0.00039 -0.00033 -0.00011 -0.00011 0.00034 -0.00001 -0.00051 -0.00011 -0.00013 -0.00021 -0.00040 0.00004 -0.00001 0.00012 -0.00011 -0.00007 -0.00002 0.00008 -0.00005 -0.00008 0.00013 -0.00020 0.00010 -0.00007 -0.00007 -0.00001 -0.00001 0.00006 -0.00004 0.00013 -0.00009 0.00018 0.00000 -0.00018 -0.00004 -0.00006 -0.00004 0.00006 0.00000 0.00008 -0.00013 0.00016 -0.00003 -0.00009 -0.00007 0.00016 -0.00007 0.00000 0.00007 0.00004 -0.00010 0.00006 0.00022 -0.00031 0.00009 -0.00009 -0.00006 0.00014 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00005 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00002 -0.00011 0.00012 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 0.00140 0.00097 -0.00006 -0.00001 -0.00089 -0.00002 0.00021 -0.00028 -0.00005 0.00052 0.00021 -0.00057 -0.00006 -0.00006 0.00007 -0.00021 -0.00031 -0.00007 -0.00006 -0.00012 -0.00061 -0.00004 -0.00013 -0.00025 -0.00009 -0.00061 0.00059 0.00002 0.00001 -0.00102 0.00101 -0.00004 0.00036 0.00007 0.00008 -0.00018 -0.00019 -0.00017 0.00018 0.00036 -0.00054 0.00051 0.00004 -0.00055 0.00026 -0.00009 -0.00009 0.00013 0.00016 -0.00031 -0.00045 0.00028 0.00017 0.00038 -0.00009 -0.00028 -0.00042 0.00002 0.00039 0.00014 -0.00035 0.00021 -0.00009 -0.00016 0.00024 -0.00041 0.00051 -0.00010 0.00001 -0.00005 0.00007 -0.00003 -0.00009 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00031 0.00025 -0.00007 -0.00034 0.00022 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00007 0.00005 0.00025 -0.00012 0.00000 -0.00001 0.00021 0.00020 -0.00021 -0.00021 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00024 0.00012 -0.00014 0.00022 -0.00034 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00068 -0.00077 -0.00004 -0.00093 -0.00080 0.00009 -0.00029 0.00007 0.00011 -0.00087 -0.00073 -0.00026 -0.00025 0.00098 0.00012 -0.00142 -0.00026 -0.00030 -0.00036 -0.00057 0.00016 0.00007 0.00047 -0.00027 -0.00014 -0.00010 0.00024 -0.00022 -0.00023 0.00046 -0.00088 0.00017 -0.00055 -0.00052 0.00019 0.00017 0.00056 -0.00006 0.00025 -0.00019 0.00045 0.00012 -0.00057 -0.00043 -0.00070 -0.00061 0.00069 -0.00019 0.00115 -0.00021 0.00033 -0.00012 -0.00065 -0.00028 0.00096 -0.00016 0.00001 0.00014 0.00022 -0.00051 0.00028 0.00097 -0.00114 0.00018 -0.00023 -0.00065 0.00088 -0.00033 -0.00031 -0.00036 0.00055 0.00057 0.00053 0.00001 0.00072 -0.00074 -0.00003 0.00137 0.00112 0.00061 0.00211 0.00187 0.00136 0.00036 -0.00041 0.00031 -0.00046 -0.00034 -0.00021 -0.00028 -0.00015 -0.00234 -0.00158 -0.00746 0.00355 0.00033 0.00021 -0.00012 -0.00024 0.00076 0.00064 -0.00004 -0.00017 0.00008 -0.00005 0.00011 0.00011 -0.00001 0.00000 0.00711 -0.00351 0.00636 -0.00425 0.00813 -0.00248 -0.00006 -0.00007 0.00007 0.00006 -0.00001 0.00004 -0.00001 0.00004 -0.00004 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00164 0.00029 -0.00083 -0.00005 -0.00182 -0.00082 0.00030 -0.00057 0.00002 0.00063 -0.00066 -0.00131 -0.00032 -0.00032 0.00105 -0.00009 -0.00172 -0.00033 -0.00037 -0.00047 -0.00118 0.00012 -0.00006 0.00022 -0.00036 -0.00074 0.00048 0.00026 -0.00021 -0.00125 0.00147 -0.00092 0.00053 -0.00048 -0.00044 0.00001 -0.00002 0.00039 0.00012 0.00061 -0.00073 0.00096 0.00015 -0.00111 -0.00016 -0.00079 -0.00070 0.00082 -0.00004 0.00083 -0.00066 0.00061 0.00005 -0.00030 -0.00040 0.00067 -0.00057 0.00004 0.00054 0.00036 -0.00086 0.00049 0.00088 -0.00130 0.00042 -0.00064 -0.00014 0.00078 -0.00032 -0.00036 -0.00029 0.00053 0.00048 0.00056 0.00001 0.00070 -0.00071 -0.00002 0.00132 0.00081 0.00086 0.00204 0.00153 0.00158 0.00034 -0.00040 0.00029 -0.00045 -0.00031 -0.00020 -0.00026 -0.00014 -0.00226 -0.00154 -0.00721 0.00344 0.00033 0.00021 0.00009 -0.00004 0.00055 0.00043 -0.00005 -0.00017 0.00007 -0.00005 0.00010 0.00011 -0.00001 -0.00001 0.00687 -0.00339 0.00623 -0.00403 0.00779 -0.00247 -0.00005 -0.00006 0.00007 0.00006 0.00000 0.00005 -0.00001 0.00004 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00004 3.43054 3.41666 2.36671 2.77149 2.60453 2.77434 2.59665 2.66662 1.92777 2.54295 2.68923 2.88469 2.09759 2.09757 2.69450 2.66809 2.97696 2.08936 2.08933 2.67554 2.66702 2.65690 2.06910 2.66306 2.06590 2.20770 2.20092 1.87456 2.13424 2.03580 2.11314 1.84118 1.93561 1.92131 1.92133 1.91509 1.91508 1.85371 2.12191 2.10269 2.05859 2.08088 2.04256 2.15975 1.77017 1.96498 1.96506 1.92852 1.92784 1.90431 2.08604 2.09345 2.10370 2.21934 2.16751 1.89630 2.06164 2.09684 2.12470 2.09948 2.09492 2.08879 2.11965 2.07675 2.08679 2.09311 2.10442 2.08565 0.00005 -2.12267 2.12278 -3.14110 1.01936 -1.01836 -0.00014 -3.14118 3.14107 0.00003 -3.14038 1.08166 -1.08000 0.00159 -2.05956 2.06197 0.00017 3.14117 -3.14132 -0.00032 -0.00012 3.14157 3.14137 -0.00012 -0.00184 3.14034 3.13592 0.00274 0.00001 3.14155 2.12638 -1.01527 -2.12638 1.01516 0.00002 3.14152 -3.14152 -0.00002 0.00005 -3.14155 3.14159 -0.00001 -3.13617 -0.00268 -1.04889 2.08460 1.05995 -2.08975 3.14154 -0.00006 0.00004 -3.14156 -0.00001 -3.14157 -3.14159 0.00003 -0.00003 3.14158 3.14157 -0.00001 -3.14157 0.00001 0.00000 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000765 0.000142 0.006522 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.183834e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 13 14 14 15 16 13 15 12 7 9 10 9 11 21 9 12 8 17 18 11 13 12 19 20 14 15 16 22 16 23 1.8145 1.8079 1.2528 1.4666 1.3792 1.4686 1.3739 1.4114 1.0201 1.3453 1.4234 1.5272 1.1102 1.1102 1.4253 1.4119 1.5763 1.1058 1.1058 1.4161 1.4119 1.4059 1.095 1.4091 1.0934 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 7 9 9 9 11 9 4 4 4 8 8 17 7 7 11 4 4 5 4 4 4 12 12 19 5 5 8 3 3 6 1 1 8 11 11 16 2 2 13 14 14 15 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 11 21 21 12 8 17 18 17 18 18 11 13 13 5 6 6 12 19 20 19 20 20 8 14 14 6 10 10 8 15 15 16 22 22 13 16 16 15 23 23 126.5344 126.076 107.3896 122.2949 116.7149 120.9902 105.5446 110.8717 110.1106 110.1095 109.726 109.7275 106.1871 121.5697 120.4401 117.9903 119.1703 117.0212 123.8084 101.4327 112.6303 112.6297 110.4491 110.4592 109.0612 119.559 119.9108 120.5301 127.1757 124.2123 108.6119 118.1563 120.138 121.7056 120.2702 120.0791 119.6506 121.3963 119.0633 119.5403 119.9634 120.5825 119.4541 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 11 11 21 21 9 9 21 21 12 12 9 9 4 4 17 17 18 18 7 7 13 13 7 7 11 11 4 4 19 19 20 20 5 5 8 8 1 1 8 8 11 11 22 22 2 2 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 9 9 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 17 18 8 17 18 5 6 5 6 12 19 20 12 19 20 4 6 4 6 8 14 8 14 4 5 3 10 11 13 11 13 11 13 5 14 5 14 1 15 1 15 3 6 3 6 3 6 16 22 16 22 2 16 2 16 15 23 15 23 14 23 14 0.0214 -121.5994 121.6433 -180.0017 58.3776 -58.3798 -0.0085 -180.0167 180.011 0.0029 -180.0064 61.9277 -61.9289 -0.0258 -118.0917 118.0517 -0.0097 179.9991 -180.001 0.0077 0.0114 180.0102 180.0024 0.0012 0.0245 180.016 180.0882 -0.0398 -0.0185 179.9853 121.8276 -58.1686 -121.8642 58.1396 0.004 180.0052 -179.9997 0.0015 -0.0032 -180.004 180.0005 -0.0004 -180.0826 0.0406 -60.4537 119.6696 60.2846 -119.5922 179.9997 -0.0003 -0.0015 -180.0014 -0.0002 -180.0016 -179.9993 -0.0007 0.0004 179.9998 180.0003 -0.0003 -180.0007 -0.0001 0.0007 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 249.03249999999986 AuxInfo=1/0/N:16,14,7,10,8,15,11,12,13,9,2,1,5,6,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClO1NNN2CC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;s7;s4s5s6;s4;s5s8;s3s6s10;s1s8;s11;s2s13;s14s15;s7;s7;s10;s10;s5;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189070 0.000000 7.817091 9.894571 0.000000 4.469234 6.469451 3.448496 0.000000 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2.673012 8.186321 5.036599 3.713139 6.082226 4.311312 2.799511 4.857061 6.473999 2.426371 6.973177 2.414834 1.395308 1.393289 0.000000 2.917376 5.421767 5.134246 2.071783 3.635500 4.210987 1.095888 2.143072 3.209448 2.809072 3.247315 4.073269 2.809029 4.435111 4.126212 4.785551 0.000000 2.917344 5.421800 5.133667 2.071881 3.635757 4.211291 1.096002 2.143135 3.209875 2.808611 3.247444 4.073270 2.809214 4.435395 4.126498 4.785893 1.785800 0.000000 5.556179 8.055456 2.789010 2.110249 4.250362 3.117242 2.890840 4.243498 3.037378 1.092556 4.755273 2.163226 5.340339 6.135793 6.594546 6.931151 3.273163 2.732646 0.000000 5.556029 8.055830 2.789888 2.110266 4.251055 3.117521 2.890710 4.243866 3.037642 1.092542 4.755960 2.163262 5.340525 6.136476 6.594865 6.931672 2.733035 3.272118 1.815300 0.000000 6.058372 6.456745 5.023966 3.276630 1.013617 2.692255 3.902905 3.339818 2.074814 4.378679 2.077947 3.997636 4.505924 2.601133 4.762276 3.990005 4.624772 4.624961 5.052739 5.053623 0.000000 5.619688 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73970 -100.72897 -18.73343 -14.07464 -14.05489 -13.98529 -10.03180 -9.99713 -9.99400 -9.99241 -9.98817 -9.97480 -9.96278 -9.95219 -9.94585 -9.94360 -9.22017 -9.20969 -7.04579 -7.03539 -7.03213 -7.03129 -7.02150 -7.02079 -0.98996 -0.95218 -0.90411 -0.87661 -0.84782 -0.82286 -0.79569 -0.74100 -0.70992 -0.69026 -0.66479 -0.61247 -0.60048 -0.55836 -0.54079 -0.51381 -0.49816 -0.48548 -0.47698 -0.45682 -0.44729 -0.43601 -0.43285 -0.41660 -0.40482 -0.40384 -0.39037 -0.38126 -0.36059 -0.34994 -0.34304 -0.33011 -0.32420 -0.30848 -0.28744 -0.27672 -0.25312 -0.23581 -0.21661 -0.20999 -0.19867 -0.07971 -0.07585 -0.03787 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97478 1.00922 1.09385 0.91876 1.80323 1.78290 1.80219 0.22654 0.22844 0.22741 0.93771 0.67631 0.91578 0.90742 0.53274 0.94942 0.74382 1.22403 0.97459 1.00960 1.09155 0.91913 1.78369 1.80244 1.80242 0.22838 0.22678 0.22751 0.68682 0.92599 0.91759 0.53968 0.90056 0.95722 1.13247 0.85921 0.97665 0.82724 1.07336 1.32934 0.99543 0.19811 0.42396 0.35046 1.15903 0.83124 0.81675 0.64086 0.96134 0.95207 1.22528 0.10580 0.08832 0.42882 1.15899 0.83126 0.81650 0.72736 0.96372 1.00027 1.20339 0.04510 0.18895 0.45936 1.15967 0.83037 0.87986 0.73269 0.92747 1.09504 0.94541 -0.06124 0.23058 0.31975 1.17421 0.81418 0.73116 0.63894 0.79542 0.90878 0.97922 0.05309 0.11328 0.23375 1.17424 0.81393 0.74766 0.35157 0.90392 0.90163 0.82922 -0.17599 -0.16767 0.20721 1.17433 0.81430 0.78775 0.14955 0.91902 0.85007 0.80843 -0.00021 0.16667 0.16754 1.17421 0.81416 0.73916 0.62420 0.78837 0.93136 0.97245 0.02967 0.14164 0.26031 1.17430 0.81392 0.76021 0.32178 0.84692 0.93559 0.82441 -0.04726 -0.13127 0.19875 1.17449 0.81398 0.79338 0.28448 0.89550 0.87232 0.74867 0.06884 0.21753 0.16815 1.17430 0.81382 0.73390 0.72080 0.95186 0.79500 0.86400 0.01321 -0.04229 0.25360 1.17428 0.81409 0.74751 0.53096 0.91388 0.93833 0.80076 0.09188 0.17067 0.25099 1.17429 0.81391 0.74079 0.64303 0.81007 0.94087 0.86641 -0.08521 0.04173 0.24579 1.17435 0.81405 0.75388 0.51111 0.94462 0.91486 0.77269 0.09141 -0.00233 0.21563 0.51553 0.22510 0.51548 0.22522 0.51172 0.22036 0.51173 0.22042 0.48923 0.16451 0.51673 0.23476 0.51323 0.22040 5.6927 0.1176 -0.0009 5.6939 -149.2341 -93.0336 -105.1734 13.8425 0.0092 0.0036 -33.4204 22.7801 10.6403 13.8425 0.0092 0.0036 60.3254 85.0448 -0.0060 -41.3054 15.0710 -0.0504 -59.5611 13.6732 0.0052 -0.0079 -6705.8871 -1097.9328 -120.4258 262.9792 0.3091 190.0592 0.0140 -0.0498 -0.0109 -1103.3992 -932.2030 -226.4012 0.0361 -0.0146 50.6917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.03249999999986 AuxInfo=1/0/N:16,14,7,10,8,15,11,12,13,9,2,1,5,6,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClO1NNN2CC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;s7;s4s5s6;s4;s5s8;s3s6s10;s1s8;s11;s2s13;s14s15;s7;s7;s10;s10;s5;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.264899 0.000000 8.007073 10.114793 0.000000 4.518948 6.583471 3.569583 0.000000 5.224701 6.042577 4.713274 2.374272 0.000000 6.693714 8.217850 2.398117 2.323399 2.398868 0.000000 3.055041 5.358782 4.977675 1.466635 2.922060 3.721498 0.000000 2.775575 4.137117 5.977760 2.465641 2.451211 4.193693 1.527205 0.000000 5.406704 6.885479 3.423575 1.379223 1.373929 1.345335 2.541980 2.849687 0.000000 5.560673 7.945473 2.504973 1.468552 3.599288 2.437801 2.616154 3.886024 2.295558 0.000000 4.098380 4.631251 5.856757 2.800282 1.411415 3.689866 2.577415 1.425311 2.439651 4.247694 0.000000 6.852575 8.867650 1.252845 2.357728 3.538563 1.423426 3.801179 4.731720 2.205097 1.576250 4.621271 0.000000 1.814493 2.814529 7.343854 3.787067 3.724936 5.604885 2.551640 1.411938 4.260203 5.131164 2.431883 6.107191 0.000000 4.621922 4.094784 7.133580 4.215704 2.447588 4.846451 3.876027 2.467273 3.719991 5.657404 1.416086 5.925088 2.807454 0.000000 2.803327 1.807866 8.399989 4.929833 4.234900 6.429975 3.861550 2.466303 5.107411 6.349421 2.823508 7.147689 1.411950 2.437435 0.000000 4.113334 2.780109 8.303577 5.096840 3.734029 6.107940 4.375969 2.848854 4.886215 6.565270 2.447247 7.065425 2.437437 1.405911 1.409115 0.000000 2.913568 5.501595 5.330316 2.122064 3.696603 4.336887 1.110167 2.170100 3.263633 2.925584 3.304204 4.239845 2.842894 4.508972 4.184029 4.859879 0.000000 2.913103 5.501419 5.330723 2.122042 3.696937 4.337147 1.110156 2.170110 3.263843 2.925576 3.304419 4.239754 2.842719 4.509177 4.183950 4.859961 1.775409 0.000000 5.695055 8.253154 2.863782 2.151562 4.296283 3.180949 2.985478 4.336933 3.059105 1.105819 4.838074 2.219314 5.472385 6.234731 6.739913 7.059824 3.381796 2.870310 0.000000 5.695308 8.253266 2.862980 2.151558 4.295948 3.180538 2.985478 4.336912 3.058832 1.105823 4.837893 2.219447 5.472470 6.234547 6.739949 7.059742 2.870314 3.381810 1.801217 0.000000 6.151757 6.617889 4.986882 3.278620 1.020122 2.589352 3.941232 3.382138 2.046580 4.340414 2.124957 3.940099 4.551995 2.666267 4.836205 4.064816 4.692114 4.692497 5.051096 5.050687 0.000000 5.716874 4.947664 7.348523 4.837063 2.682902 4.968714 4.756723 3.458585 4.055118 6.205889 2.181393 6.208659 3.902406 1.094953 3.427669 2.167631 5.421337 5.421613 6.829815 6.829552 2.466295 0.000000 4.970424 2.893984 9.278878 6.160750 4.620943 7.019060 5.469287 3.942227 5.855581 7.628754 3.441729 8.054180 3.426309 2.176321 2.167121 1.093414 5.930685 5.930780 8.129659 8.129562 4.781068 2.503922 0.000000 1.1195290 0.2167330 0.1820018 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 7021 NPrTT= 35335 LenC2= 6135 LenP2D= 20309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.87D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1543.60256683160 -1542.78803179496 0.814535036635 -1543.50342102291 -0.715389227950 -1543.85704483545 -0.353623812535 -1543.87197236090 -0.014927525454 -1543.88276409449 -0.010791733592 -1543.88560434747 -0.002840252978 -1543.88679083842 -0.001186490949 -1543.88695951472 -0.000168676297 -1543.88698963119 -0.000030116474 -1543.88699656731 -0.000006936117 -1543.88703218538 -0.000035618067 -1543.88703213963 0.000000045749 -1543.88703230033 -0.000000160703 -1543.88703255358 -0.000000253254 -1543.88703258561 -0.000000032030 -1543.88703258693 -0.000000001318 -1543.88703258706 -0.000000000131 -1543.88703258710 -0.000000000038 -1543.88703258708 0.000000000018 -1543.88703259 20 1.539528435101e+03 -6.162386781243e+03 1.817552197056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23966676e+00 4.62756131e-02 -3.40470441e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.003103429 -0.032470101 -0.000004261 0.035454710 -0.014394181 -0.000003368 -0.048131678 -0.004572427 -0.000024467 0.021050767 -0.005813217 0.000000507 0.003049008 0.003814548 -0.000010312 -0.014760317 0.035291377 -0.000063375 0.002663409 0.003452738 0.000063075 -0.007215183 -0.006745100 -0.000018829 0.019656701 -0.010033703 0.000059063 0.006722424 0.005218608 -0.000069098 -0.001768762 -0.003280962 -0.000040632 0.002454572 0.001450955 0.000139476 -0.006064719 0.020090746 0.000009908 0.000430367 0.008818760 0.000002319 -0.009694711 0.012015349 0.000017732 -0.004482973 0.011594079 0.000017444 0.003255694 -0.009253326 -0.004382047 0.003239672 -0.009208618 0.004320550 -0.002308692 -0.007991448 0.004000665 -0.002301929 -0.008012302 -0.003998998 -0.007857773 0.004190881 -0.000009392 -0.001405179 0.005444558 0.000002165 0.004911163 0.000392785 -0.000008126 0.048131678 0.011404614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1543.90237860020 -1543.90242100726 -0.000042407058 -1543.90240443218 0.000016575074 -1543.90242622710 -0.000021794919 -1543.90242682999 -0.000000602891 -1543.90242691818 -0.000000088185 -1543.90242693949 -0.000000021314 -1543.90242693991 -0.000000000416 -1543.90242694006 -0.000000000156 -1543.90242694007 -0.000000000007 -1543.90242694 10 1.538472288049e+03 -6.118400071438e+03 1.796217296746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737657 -100.728763 -18.740741 -14.077757 -14.065360 -13.994591 -10.035879 -10.006499 -10.001905 -10.001089 -9.998388 -9.985841 -9.971982 -9.960326 -9.954538 -9.951355 -9.216580 -9.207642 -7.042581 -7.033865 -7.028610 -7.027960 -7.019505 -7.018977 -0.978481 -0.941483 -0.897626 -0.861369 -0.837126 -0.804888 -0.788709 -0.738511 -0.708616 -0.688912 -0.663825 -0.610060 -0.601568 -0.553456 -0.539418 -0.510767 -0.496732 -0.476205 -0.475242 -0.453575 -0.443960 -0.431072 -0.425141 -0.417111 -0.402939 -0.401912 -0.382158 -0.379290 -0.361657 -0.352618 -0.337230 -0.322438 -0.320207 -0.307215 -0.285769 -0.277892 -0.256715 -0.243261 -0.220554 -0.212625 -0.201673 -0.086009 -0.082318 -0.068252 -0.044693 -0.010317 0.018672 0.033964 0.048247 0.058558 0.080733 0.083151 0.091499 0.101750 0.121725 0.123301 0.131681 0.149291 0.163008 0.173091 0.179927 0.185505 0.196956 0.204833 0.205024 0.220849 0.233169 0.245022 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-0.00510 -0.05710 0.02036 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97500 1.00948 1.09474 0.92262 1.80308 1.78181 1.80233 0.22678 0.22892 0.22764 0.93301 0.65721 0.91480 0.92222 0.56077 0.96392 0.74384 1.22400 0.97487 1.00985 1.09354 0.92157 1.78278 1.80186 1.80262 0.22884 0.22709 0.22769 0.66990 0.91546 0.91775 0.57200 0.91248 0.96952 1.13254 0.85915 0.97988 0.84424 1.04959 1.32038 1.00117 0.20788 0.43187 0.36192 1.15908 0.83123 0.81590 0.66417 0.94955 0.94611 1.21553 0.11712 0.08481 0.42791 1.15901 0.83125 0.81684 0.73432 0.96227 0.99753 1.19800 0.04900 0.19763 0.45823 1.15981 0.83026 0.88608 0.77271 0.89505 1.08091 0.94013 -0.04361 0.25552 0.33271 1.17427 0.81420 0.72897 0.66489 0.77611 0.90145 0.97597 0.06240 0.11292 0.22768 1.17427 0.81397 0.74745 0.37641 0.89673 0.89263 0.82715 -0.18114 -0.16420 0.21602 1.17440 0.81430 0.78990 0.16293 0.90694 0.84488 0.79995 -0.01704 0.15965 0.17625 1.17430 0.81417 0.73558 0.65326 0.76257 0.92304 0.96416 0.03654 0.14860 0.24839 1.17434 0.81395 0.75979 0.34393 0.84027 0.92753 0.81925 -0.04437 -0.14727 0.20060 1.17460 0.81403 0.79121 0.32309 0.87842 0.85240 0.73214 0.05876 0.19868 0.17612 1.17442 0.81384 0.73312 0.75434 0.93752 0.76362 0.85262 -0.02185 -0.03015 0.25165 1.17431 0.81412 0.74725 0.54186 0.90443 0.93289 0.79899 0.10036 0.16140 0.25158 1.17440 0.81397 0.73704 0.68116 0.77799 0.92347 0.85763 -0.07003 0.01756 0.24725 1.17438 0.81409 0.75466 0.52652 0.94038 0.90773 0.76753 0.07856 0.01043 0.22035 0.50848 0.23079 0.50848 0.23078 0.50640 0.23094 0.50639 0.23086 0.48480 0.16378 0.51235 0.23969 0.50964 0.22534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N N N C C C C C C C C C C H H H H H H H 0.007822 0.004338 -0.188617 -0.211411 -0.404083 -0.109585 -0.438865 0.400716 0.187849 -0.460611 0.311987 0.000554 -0.229129 -0.427183 -0.160440 -0.194624 0.260731 0.260741 0.262662 0.262749 0.351423 0.247956 0.265022 0.00000 2.13448919e+00 4.46083940e-02 2.75776023e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4253 0.1134 0.0007 5.4265 -150.7847 -93.0550 -106.0858 15.3069 -0.0061 -0.0003 -34.1429 23.5868 10.5561 15.3069 -0.0061 -0.0003 54.0586 83.8837 -0.0282 -43.7525 13.7479 0.0217 -61.4016 13.7940 -0.0104 0.0008 -6981.3285 -1131.1759 -122.0890 306.2309 -0.1389 213.9550 -0.0018 0.0213 0.0098 -1141.0622 -972.7827 -233.6527 -0.0008 0.0090 56.2488 0 -1543.9024269 8.503E-9 2.775E-4 -25.384415,17.5362424,7.8481726,11.3803236,-0.0045694,-0.0002253 C01 [X(C10H7Cl2N3O1)] 2.1344892 0.0446084 0.0002758 @ 0.000019724 -0.000179942 -0.000000305 -0.000096207 0.000203867 0.000000487 0.000763232 0.000050968 0.000103375 -0.000546714 0.000388938 0.000002718 0.000276426 0.000069644 -0.000002006 -0.000474115 -0.000051370 0.000087257 0.000319598 0.000142973 0.000001928 -0.000215403 -0.000757459 0.000000861 0.000338344 -0.000947892 -0.000002801 -0.000301878 0.000140730 0.000092951 -0.000098509 0.000681778 -0.000004822 0.000009817 -0.000154960 -0.000282147 0.000269976 0.000635171 0.000000079 -0.000054912 -0.000195063 0.000001116 -0.000366162 -0.000665428 -0.000000933 0.000389528 0.000164473 -0.000000539 -0.000052197 0.000116412 0.000047047 -0.000051026 0.000116209 -0.000045815 0.000118619 0.000121384 -0.000032101 0.000091795 0.000151365 0.000031094 -0.000110936 -0.000019971 0.000001925 -0.000077461 -0.000021874 0.000000348 -0.000151538 0.000010049 0.000000284 249.03249999999986 AuxInfo=1/0/N:16,14,7,10,8,15,11,12,13,9,2,1,5,6,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClO1NNN2CC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;s7;s4s5s6;s4;s5s8;s3s6s10;s1s8;s11;s2s13;s14s15;s7;s7;s10;s10;s5;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000002182 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.03249999999986 0 1 AuxInfo=1/0/N:16,14,7,10,8,15,11,12,13,9,2,1,5,6,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClO1NNN2CC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;s7;s4s5s6;s4;s5s8;s3s6s10;s1s8;s11;s2s13;s14s15;s7;s7;s10;s10;s5;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23725.inp" -scrdir="/scratch/" chk=000002182-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 000002182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 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 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| 0.001024 0.000279 0.004304 0.001128 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.359810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.8081140972 190 436 190 65 65 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.03249999999986 AuxInfo=1/0/N:16,14,7,10,8,15,11,12,13,9,2,1,5,6,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClO1NNN2CC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;s7;s4s5s6;s4;s5s8;s3s6s10;s1s8;s11;s2s13;s14s15;s7;s7;s10;s10;s5;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.264899 0.000000 8.007073 10.114793 0.000000 4.518947 6.583471 3.569583 0.000000 5.224701 6.042577 4.713274 2.374273 0.000000 6.693714 8.217850 2.398116 2.323399 2.398868 0.000000 3.055041 5.358782 4.977675 1.466634 2.922060 3.721498 0.000000 2.775575 4.137117 5.977760 2.465641 2.451211 4.193693 1.527205 0.000000 5.406704 6.885479 3.423575 1.379223 1.373930 1.345335 2.541980 2.849688 0.000000 5.560673 7.945473 2.504972 1.468552 3.599287 2.437801 2.616154 3.886024 2.295558 0.000000 4.098380 4.631252 5.856756 2.800282 1.411415 3.689866 2.577415 1.425311 2.439651 4.247694 0.000000 6.852575 8.867649 1.252845 2.357727 3.538563 1.423427 3.801178 4.731720 2.205097 1.576250 4.621271 0.000000 1.814493 2.814529 7.343854 3.787066 3.724936 5.604885 2.551640 1.411938 4.260203 5.131163 2.431883 6.107190 0.000000 4.621921 4.094783 7.133580 4.215703 2.447589 4.846451 3.876027 2.467272 3.719991 5.657403 1.416086 5.925088 2.807454 0.000000 2.803327 1.807865 8.399988 4.929833 4.234901 6.429975 3.861551 2.466303 5.107412 6.349421 2.823509 7.147689 1.411950 2.437434 0.000000 4.113334 2.780110 8.303576 5.096840 3.734029 6.107940 4.375969 2.848853 4.886215 6.565269 2.447247 7.065424 2.437437 1.405910 1.409116 0.000000 2.913568 5.501594 5.330316 2.122064 3.696604 4.336887 1.110168 2.170100 3.263633 2.925585 3.304203 4.239845 2.842893 4.508971 4.184029 4.859879 0.000000 2.913103 5.501419 5.330723 2.122042 3.696938 4.337147 1.110156 2.170111 3.263844 2.925577 3.304420 4.239754 2.842719 4.509177 4.183951 4.859961 1.775409 0.000000 5.695055 8.253153 2.863783 2.151562 4.296283 3.180950 2.985477 4.336933 3.059105 1.105819 4.838074 2.219314 5.472384 6.234731 6.739913 7.059824 3.381796 2.870310 0.000000 5.695308 8.253265 2.862980 2.151558 4.295949 3.180539 2.985478 4.336912 3.058832 1.105823 4.837893 2.219447 5.472469 6.234546 6.739949 7.059742 2.870314 3.381809 1.801217 0.000000 6.151757 6.617889 4.986881 3.278620 1.020122 2.589351 3.941232 3.382138 2.046581 4.340414 2.124957 3.940098 4.551995 2.666268 4.836206 4.064816 4.692114 4.692497 5.051097 5.050687 0.000000 5.716874 4.947664 7.348523 4.837063 2.682902 4.968714 4.756723 3.458585 4.055118 6.205889 2.181393 6.208659 3.902406 1.094953 3.427669 2.167630 5.421337 5.421614 6.829815 6.829552 2.466296 0.000000 4.970423 2.893984 9.278878 6.160750 4.620943 7.019061 5.469288 3.942227 5.855581 7.628754 3.441729 8.054180 3.426309 2.176321 2.167121 1.093415 5.930685 5.930781 8.129659 8.129562 4.781069 2.503922 0.000000 C10H7Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.03249999999986 AuxInfo=1/0/N:16,14,7,10,8,15,11,12,13,9,2,1,5,6,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClO1NNN2CC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;s7;s4s5s6;s4;s5s8;s3s6s10;s1s8;s11;s2s13;s14s15;s7;s7;s10;s10;s5;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1195292 0.2167330 0.1820019 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= 7021 NPrTT= 35335 LenC2= 6135 LenP2D= 20309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.87D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1543.63507666695 -1542.80289104025 0.832185626702 -1543.51456223959 -0.711671199343 -1543.86353198061 -0.348969741023 -1543.88266065059 -0.019128669975 -1543.89744017802 -0.014779527430 -1543.90091056744 -0.003470389419 -1543.90228471482 -0.001374147386 -1543.90249390124 -0.000209186411 -1543.90253807201 -0.000044170779 -1543.90255103098 -0.000012958963 -1543.90247329104 0.000077739936 -1543.90247328248 0.000000008559 -1543.90247345342 -0.000000170936 -1543.90247364957 -0.000000196149 -1543.90247368391 -0.000000034343 -1543.90247368542 -0.000000001506 -1543.90247368553 -0.000000000117 -1543.90247368555 -0.000000000014 -1543.90247368554 0.000000000003 -1543.90247369 20 1.538472016906e+03 -6.118399585048e+03 1.796216980360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 402653184 MDV= 237894116 LenX= 237894116 LenY= 237857575 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= 18145 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120535. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.13D-14 1.39D-09 XBig12= 6.36D+02 1.58D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.13D-14 1.39D-09 XBig12= 1.65D+02 2.10D+00. 69 vectors produced by pass 2 Test12= 1.13D-14 1.39D-09 XBig12= 8.27D-01 1.20D-01. 69 vectors produced by pass 3 Test12= 1.13D-14 1.39D-09 XBig12= 1.51D-03 4.66D-03. 66 vectors produced by pass 4 Test12= 1.13D-14 1.39D-09 XBig12= 6.79D-07 8.29D-05. 21 vectors produced by pass 5 Test12= 1.13D-14 1.39D-09 XBig12= 1.23D-10 2.06D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.39D-09 XBig12= 2.15D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 365 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.794 -4.474 153.928 0.004 0.002 63.480 478.294 4.828 319.753 0.030 0.005 98.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1172.200S 2017-04-10T22:02:07.000+02:00 -100.73766 -100.72876 -18.74074 -14.07776 -14.06537 -13.99459 -10.03588 -10.00651 -10.00192 -10.00109 -9.99839 -9.98584 -9.97199 -9.96033 -9.95455 -9.95136 -9.21659 -9.20764 -7.04259 -7.03387 -7.02862 -7.02797 -7.01951 -7.01898 -0.97848 -0.94148 -0.89763 -0.86138 -0.83713 -0.80489 -0.78872 -0.73851 -0.70862 -0.68891 -0.66383 -0.61006 -0.60157 -0.55346 -0.53942 -0.51077 -0.49674 -0.47621 -0.47524 -0.45358 -0.44396 -0.43107 -0.42514 -0.41711 -0.40294 -0.40192 -0.38216 -0.37929 -0.36166 -0.35262 -0.33723 -0.32244 -0.32021 -0.30723 -0.28576 -0.27790 -0.25672 -0.24326 -0.22056 -0.21263 -0.20167 -0.08601 -0.08232 -0.06826 -0.04470 -0.01032 0.01866 0.03395 0.04823 0.05856 0.08072 0.08314 0.09149 0.10172 0.12172 0.12329 0.13166 0.14928 0.16297 0.17304 0.17991 0.18544 0.19694 0.20482 0.20493 0.22083 0.23310 0.24495 0.25257 0.26837 0.28655 0.28677 0.29581 0.30614 0.30847 0.32236 0.32664 0.32855 0.33651 0.34390 0.35511 0.35795 0.36198 0.36978 0.37083 0.37743 0.40963 0.41487 0.42580 0.43099 0.44972 0.46034 0.48223 0.49898 0.50441 0.50986 0.51619 0.52404 0.55741 0.58329 0.58997 0.60912 0.62159 0.62322 0.64828 0.64866 0.66850 0.69315 0.69859 0.70154 0.73573 0.73670 0.74774 0.78220 0.79319 0.80723 0.82136 0.83481 0.86104 0.88819 0.89936 0.90835 0.93819 0.94674 0.97156 0.98540 1.00396 1.04589 1.05730 1.08261 1.09727 1.11955 1.14565 1.17564 1.20085 1.22840 1.28501 1.37713 1.38342 1.47016 1.50692 1.68099 5.83450 5.84271 5.86889 5.87274 5.89634 5.95314 8.74962 8.89341 22.23547 22.39973 22.45920 22.51215 22.53153 22.55357 22.58289 22.62112 22.65481 22.75057 31.44353 31.47736 31.54263 41.54978 217.64812 217.80812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N N N C C C C C C C C C C H H H H H H H 0.007858 0.004325 -0.188598 -0.211273 -0.403904 -0.109583 -0.439007 0.400972 0.187669 -0.460591 0.311696 0.000512 -0.229228 -0.427198 -0.160337 -0.194636 0.260745 0.260755 0.262665 0.262752 0.351406 0.247966 0.265036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O N N N C C C C C C C C C C 0.007858 0.004325 -0.188598 -0.211273 -0.052498 -0.109583 0.082493 0.400972 0.187669 0.064826 0.311696 0.000512 -0.229228 -0.179233 -0.160337 0.070400 0.00000 -2.12682839e+00 1.85219700e-01 -2.76008520e-04 2.56794435e+02 -4.47351986e+00 1.53927797e+02 3.57840652e-03 1.73832510e-03 6.34799932e+01 0.0012 0.0020 0.0028 4.3501 9.8568 10.2520 29.5562 73.3704 95.6528 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5502 73.3678 95.6385 117.7842 141.0009 190.9159 192.3357 231.9802 242.0297 262.1072 288.7891 339.4209 399.7329 449.4823 462.8859 497.4950 530.8336 542.8051 576.4433 578.2895 595.3529 641.5747 681.3642 691.5406 711.0492 763.3935 790.9622 810.8973 820.4748 855.8513 924.0865 938.4436 962.1589 1006.5247 1090.5558 1125.1246 1142.9195 1145.7526 1174.9691 1192.7614 1226.3745 1231.0706 1233.2990 1278.5404 1331.9800 1350.4285 1388.4708 1423.0864 1440.5486 1466.3516 1480.2614 1543.3577 1557.4374 1595.6339 1611.0457 1677.3333 2945.0625 2978.7881 2998.3108 3059.6453 3146.4425 3177.2673 3578.0555 6.5228 6.2039 4.9839 4.7337 12.1252 3.5813 30.4988 7.0150 3.6278 10.8690 15.5698 5.8992 9.2653 6.6209 7.7979 3.7578 6.5323 2.4105 4.3040 1.2759 6.0532 7.0537 8.3365 8.7124 4.6615 6.2774 6.7975 1.4464 5.6893 4.4702 7.0525 1.3563 2.0088 1.6749 9.2623 2.3225 3.4380 1.1073 2.6055 2.3227 1.0790 2.5927 1.5399 2.6789 2.0248 3.6872 4.4315 3.2187 1.1762 2.7229 1.3461 3.0150 4.6902 6.1344 7.6510 11.1436 1.0575 1.1036 1.0574 1.1060 1.0901 1.0961 1.0779 0.0034 0.0197 0.0269 0.0387 0.1420 0.0769 0.6647 0.2224 0.1252 0.4399 0.7651 0.4004 0.8723 0.7881 0.9844 0.5480 1.0845 0.4184 0.8426 0.2514 1.2641 1.7107 2.2803 2.4549 1.3886 2.1554 2.5056 0.5603 2.2565 1.9292 3.5483 0.7037 1.0956 0.9997 6.4903 1.7323 2.6460 0.8564 2.1193 1.9469 0.9561 2.3151 1.3800 2.5801 2.1165 3.9618 5.0335 3.8406 1.4380 3.4496 1.7379 4.2312 6.7029 9.2021 11.6999 18.4720 5.4039 5.7698 5.6005 6.1004 6.3584 6.5194 8.1309 4.3474 1.2679 1.9119 3.0423 3.1435 14.7089 0.0059 5.6157 0.0647 3.7497 1.0483 1.0841 0.2800 6.9287 4.3465 2.5830 18.7174 10.6892 0.0961 83.7283 19.1421 6.6562 5.0413 24.9253 0.0176 0.3176 11.7648 62.4300 47.9178 6.4172 9.2292 0.3389 0.6822 0.0601 229.8364 9.2013 11.4414 3.7698 47.6656 2.9053 1.2667 40.8131 28.2444 12.9354 17.7040 31.7418 46.0584 39.1742 27.4128 139.3178 20.4298 225.0326 1190.1497 345.4934 97.2733 64.3321 27.2427 17.0982 16.6547 10.1252 5.9771 1.1728 77.2179 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 0.27 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.04 -0.09 -0.20 -0.45 0.09 0.20 -0.45 0.06 -0.03 0.15 -0.06 0.03 0.15 0.00 0.00 -0.26 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 -0.39 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.31 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.07 0.15 0.15 0.10 -0.15 -0.15 0.10 0.15 0.16 -0.40 -0.15 -0.16 -0.40 0.00 0.00 0.27 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 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