Gaussian 09 GINC-KIMIK2077 CBGUSER 000284964 EM64L-G09RevD.01 29-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 175.55139999999994 0 1 AuxInfo=1/0/N:11,8,6,9,10,12,7,5,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:23ClONNC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s2s6;s7;s8;s1s10s11;s6;s6;s3;s8;s9;s9;s10;s11;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12435.inp" -scrdir="/scratch/" chk=000284964.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 000284964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 9 23 5 6 15 7 21 22 7 8 9 13 14 10 11 16 17 18 12 19 12 20 1.7288 1.4307 0.9836 1.4394 1.4911 1.0307 1.4228 1.0156 1.0135 1.4363 1.3985 1.5377 1.1167 1.1112 1.4024 1.4019 1.0893 1.1074 1.1053 1.3969 1.089 1.3892 1.0886 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 9 5 5 6 7 7 21 3 3 7 3 3 3 9 9 13 4 4 5 5 5 11 2 2 2 6 6 17 7 7 12 8 8 12 1 1 10 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 23 6 15 15 21 22 22 7 8 8 9 13 14 13 14 14 5 10 10 11 16 16 6 17 18 17 18 18 12 19 19 12 20 20 10 11 11 109.9139 116.9798 110.66 110.5498 114.5726 114.4812 110.3433 116.9358 123.858 119.1051 108.6355 108.9651 113.2521 108.5237 110.2816 107.0726 120.3847 119.827 119.6185 121.137 120.6659 118.1967 111.1067 102.9516 108.7153 111.4117 112.7174 109.4684 119.1104 120.8035 120.0859 118.6867 120.2931 121.0194 118.5162 119.1525 122.3303 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 23 23 23 6 6 15 15 5 5 5 15 15 15 21 21 22 22 3 3 8 8 3 3 7 7 3 3 3 13 13 13 14 14 14 4 4 5 5 5 5 16 16 7 7 19 19 8 8 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 17 18 7 8 7 8 9 13 14 9 13 14 5 10 5 10 4 10 4 10 11 16 11 16 2 17 18 2 17 18 2 17 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 10 51.4304 170.7912 -73.1692 -174.5439 1.7587 57.6551 -126.0423 169.52 51.4593 -67.5883 -62.6256 179.3137 60.2661 39.1299 -145.6226 168.0494 -16.7031 -7.1333 177.6093 176.3806 1.1232 -176.7549 3.4792 -0.5277 179.7063 -77.7165 168.1151 44.5917 40.6235 -73.5449 162.9317 157.6183 43.4499 -80.0735 -175.9989 3.8433 -0.7147 179.1274 -0.4687 179.8513 179.3029 -0.3772 -179.9316 -0.3083 0.2252 179.8485 -179.473 0.906 0.2046 -179.4164 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-06 120 138 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= 4851 NPrTT= 24155 LenC2= 4437 LenP2D= 15110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.94D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00474 0.01027 0.01230 0.01386 0.01606 0.01703 0.01788 0.02019 0.02089 0.02093 0.02096 0.02148 0.02161 0.02203 0.02923 0.04592 0.05352 0.05576 0.05917 0.08711 0.11898 0.12477 0.13805 0.13986 0.15945 0.15951 0.15964 0.16019 0.16045 0.16610 0.19829 0.22001 0.22476 0.22756 0.23954 0.24804 0.24994 0.25544 0.26893 0.28194 0.30160 0.32114 0.32528 0.32936 0.33122 0.33429 0.34915 0.34969 0.35058 0.39447 0.39594 0.41674 0.41851 0.42483 0.42909 0.44737 0.44981 0.45668 0.45987 0.46884 0.48936 0.50747 RFO step: Lambda=-3.38459182D-07. 1 2 0.00081289 0.00000096 0.00000073 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.45813 2.76691 1.88162 2.69617 2.79193 1.94751 2.65672 1.92818 1.92376 2.71520 2.67043 2.90610 2.08797 2.10473 2.67567 2.67729 2.06753 2.08378 2.10521 2.66038 2.06863 2.65288 2.06517 1.85330 2.10746 1.96772 1.97544 2.05875 2.07212 2.03437 2.04106 2.16072 2.08129 1.89595 1.88656 1.97139 1.89869 1.92696 1.88271 2.06830 2.12706 2.08761 2.11692 2.09653 2.06940 1.93591 1.85894 1.93117 1.92656 1.92100 1.88886 2.08159 2.09994 2.10133 2.06299 2.10795 2.11210 2.06532 2.08254 2.13525 0.64193 2.73889 -1.49522 -3.09190 0.03349 0.77834 -2.37945 2.90830 0.85085 -1.23083 -0.96487 -3.02232 1.17918 0.54157 -2.62244 -3.11940 -0.00022 0.00060 -3.11909 -3.12556 0.03793 3.13764 0.02406 -0.02051 -3.13409 -1.04890 -3.10513 1.09414 1.00083 -1.05539 -3.13931 3.06366 1.00744 -1.07648 3.14134 0.02712 -0.02291 -3.13713 -0.01182 -3.13546 3.10218 -0.02146 -3.13817 -0.01036 -0.02397 3.10383 -3.12776 0.02775 -0.00417 -3.13184 0.00002 0.00002 0.00006 -0.00003 0.00001 -0.00003 0.00007 0.00001 -0.00007 0.00001 0.00001 0.00004 -0.00005 0.00004 -0.00003 -0.00006 -0.00003 0.00000 0.00002 -0.00008 0.00000 -0.00005 0.00000 -0.00009 -0.00005 -0.00001 0.00005 -0.00013 0.00004 0.00005 0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00011 0.00013 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00007 0.00000 0.00009 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00001 -0.00004 0.00005 0.00002 0.00003 0.00004 0.00007 0.00005 -0.00005 0.00001 -0.00011 0.00002 0.00000 -0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00004 0.00002 0.00011 -0.00012 0.00002 0.00008 -0.00029 -0.00006 -0.00003 -0.00009 0.00007 0.00002 -0.00002 0.00005 0.00001 -0.00001 -0.00007 0.00003 -0.00010 0.00008 0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00005 0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00210 0.00208 0.00208 0.00015 -0.00006 0.00013 -0.00007 0.00012 0.00011 0.00003 0.00011 0.00010 0.00002 -0.00025 -0.00054 -0.00101 -0.00129 -0.00050 -0.00023 -0.00031 -0.00003 0.00027 0.00011 0.00006 -0.00010 -0.00049 -0.00043 -0.00043 -0.00045 -0.00039 -0.00039 -0.00045 -0.00039 -0.00039 0.00028 0.00020 -0.00001 -0.00009 -0.00005 -0.00004 0.00011 0.00012 0.00001 0.00002 0.00009 0.00010 0.00002 0.00001 0.00001 0.00000 -0.00015 0.00007 0.00013 0.00001 0.00007 -0.00006 0.00019 0.00003 -0.00012 0.00006 0.00004 0.00024 -0.00019 0.00011 -0.00003 -0.00010 -0.00008 0.00002 0.00003 -0.00012 0.00000 -0.00006 0.00000 -0.00058 -0.00022 -0.00024 0.00010 -0.00102 -0.00026 -0.00025 0.00010 -0.00010 -0.00001 0.00025 -0.00044 -0.00024 -0.00010 0.00032 0.00019 -0.00035 0.00037 -0.00004 -0.00009 0.00010 -0.00001 0.00013 -0.00036 -0.00010 0.00061 -0.00012 -0.00017 0.00005 -0.00001 -0.00004 0.00013 0.00005 -0.00018 0.00009 -0.00001 -0.00007 -0.00199 -0.00140 -0.00186 -0.00071 -0.00100 -0.00026 -0.00056 0.00019 0.00042 0.00062 -0.00038 -0.00016 0.00005 0.00134 0.00064 -0.00185 -0.00255 -0.00047 0.00021 -0.00019 0.00049 -0.00004 -0.00032 -0.00034 -0.00062 0.00184 0.00182 0.00172 0.00140 0.00138 0.00128 0.00176 0.00173 0.00164 0.00035 0.00010 -0.00037 -0.00062 0.00006 0.00009 0.00034 0.00037 -0.00027 0.00009 -0.00002 0.00033 0.00043 0.00007 0.00041 0.00004 -0.00022 0.00006 0.00010 0.00006 0.00009 -0.00002 0.00023 0.00010 -0.00006 0.00001 0.00004 0.00014 -0.00016 0.00011 -0.00007 -0.00013 -0.00007 0.00000 0.00006 -0.00009 0.00003 -0.00002 0.00003 -0.00047 -0.00034 -0.00022 0.00018 -0.00131 -0.00032 -0.00028 0.00002 -0.00003 0.00001 0.00024 -0.00039 -0.00023 -0.00011 0.00025 0.00022 -0.00045 0.00044 -0.00001 -0.00012 0.00013 0.00000 0.00011 -0.00040 -0.00003 0.00063 -0.00013 -0.00017 0.00005 -0.00002 -0.00003 0.00016 0.00003 -0.00019 0.00011 0.00000 -0.00011 0.00011 0.00068 0.00022 -0.00056 -0.00106 -0.00013 -0.00063 0.00031 0.00053 0.00065 -0.00027 -0.00006 0.00007 0.00109 0.00011 -0.00286 -0.00384 -0.00097 -0.00001 -0.00049 0.00046 0.00023 -0.00022 -0.00028 -0.00072 0.00135 0.00138 0.00129 0.00095 0.00099 0.00089 0.00130 0.00134 0.00125 0.00063 0.00029 -0.00037 -0.00071 0.00001 0.00005 0.00045 0.00049 -0.00026 0.00010 0.00007 0.00044 0.00045 0.00008 0.00041 0.00004 3.45791 2.76697 1.88172 2.69622 2.79202 1.94749 2.65695 1.92828 1.92370 2.71521 2.67047 2.90624 2.08781 2.10484 2.67560 2.67717 2.06746 2.08378 2.10527 2.66029 2.06866 2.65286 2.06519 1.85283 2.10712 1.96750 1.97562 2.05744 2.07180 2.03408 2.04108 2.16069 2.08130 1.89619 1.88617 1.97116 1.89859 1.92722 1.88294 2.06785 2.12751 2.08759 2.11680 2.09667 2.06940 1.93602 1.85854 1.93113 1.92719 1.92087 1.88869 2.08164 2.09993 2.10130 2.06315 2.10798 2.11191 2.06543 2.08254 2.13514 0.64204 2.73957 -1.49499 -3.09246 0.03243 0.77821 -2.38008 2.90862 0.85138 -1.23018 -0.96514 -3.02238 1.17924 0.54266 -2.62233 -3.12226 -0.00407 -0.00037 -3.11911 -3.12605 0.03839 3.13786 0.02384 -0.02079 -3.13481 -1.04755 -3.10374 1.09543 1.00178 -1.05440 -3.13842 3.06496 1.00878 -1.07524 -3.14122 0.02741 -0.02328 -3.13784 -0.01181 -3.13541 3.10263 -0.02097 -3.13843 -0.01026 -0.02390 3.10427 -3.12731 0.02784 -0.00376 -3.13180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000036 0.003650 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.809282e-07 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 9 23 5 6 15 7 21 22 7 8 9 13 14 10 11 16 17 18 12 19 12 20 1.83 1.4642 0.9957 1.4267 1.4774 1.0306 1.4059 1.0203 1.018 1.4368 1.4131 1.5378 1.1049 1.1138 1.4159 1.4168 1.0941 1.1027 1.114 1.4078 1.0947 1.4038 1.0928 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 5 5 6 7 7 21 3 3 7 3 3 3 9 9 13 4 4 5 5 5 11 2 2 2 6 6 17 7 7 12 8 8 12 1 1 10 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 23 6 15 15 21 22 22 7 8 8 9 13 14 13 14 14 5 10 10 11 16 16 6 17 18 17 18 18 12 19 19 12 20 20 10 11 11 106.186 120.7484 112.7419 113.1846 117.9578 118.7238 116.5606 116.9442 123.8004 119.249 108.6298 108.092 112.9522 108.7871 110.4068 107.8716 118.5048 121.8717 119.6111 121.2906 120.1226 118.5679 110.9194 106.5095 110.6477 110.3839 110.0652 108.2238 119.266 120.3179 120.3973 118.2007 120.7769 121.0143 118.334 119.3206 122.3408 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 23 23 23 6 6 15 15 5 5 5 15 15 15 21 21 22 22 3 3 8 8 3 3 7 7 3 3 3 13 13 13 14 14 14 4 4 5 5 5 5 16 16 7 7 19 19 8 8 20 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 17 18 7 8 7 8 9 13 14 9 13 14 5 10 5 10 4 10 4 10 11 16 11 16 2 17 18 2 17 18 2 17 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 36.7798 156.9268 -85.6695 -177.1531 1.9186 44.5956 -136.3326 166.6336 48.7503 -70.5216 -55.2831 -173.1663 67.5618 31.0296 -150.2547 -178.7285 -0.0128 0.0346 -178.7109 -179.0814 2.1732 179.7733 1.3784 -1.1751 -179.57 -60.0975 -177.9106 62.6895 57.3435 -60.4695 -179.8694 175.5349 57.7219 -61.678 -180.0146 1.5539 -1.3128 -179.7443 -0.6775 -179.6487 177.7417 -1.2295 -179.8036 -0.5937 -1.3734 177.8366 -179.2074 1.5902 -0.2387 -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 = -0.0001|-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 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:11,8,6,9,10,12,7,5,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:23ClONNC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s2s6;s7;s8;s1s10s11;s6;s6;s3;s8;s9;s9;s10;s11;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.571096 0.000000 5.957496 3.061563 0.000000 5.132876 5.271200 2.812889 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0.00072 0.00003 -0.00017 0.00004 0.00019 0.00007 0.00009 0.00012 -0.00004 0.00000 0.00004 0.00678 0.00252 -0.00127 -0.00089 -0.00123 -0.01980 0.00288 -0.02489 -0.04524 0.03627 0.00869 0.04246 -0.00839 0.07560 0.04654 -0.06583 -0.00076 -0.03658 -0.00685 -0.05973 0.04267 0.02386 -0.03265 -0.02708 0.00477 -0.00354 0.07526 0.07575 -0.00252 -0.03286 0.00841 -0.02033 -0.04406 -0.03443 0.05331 0.19175 -0.50276 -0.80385 -0.01373 0.05594 -0.19562 0.08426 0.32396 0.82706 -0.45275 0.49701 0.42241 -0.07154 -0.13202 0.38649 -0.53753 0.08359 -0.08001 -0.09046 -0.05390 0.21137 0.05199 -0.11946 0.16779 -0.00594 -0.14423 -0.00061 -0.47079 -0.09386 -0.05678 -0.02819 0.00008 0.20740 0.20324 0.01215 0.06766 0.02831 0.01751 0.00649 0.08675 0.16839 -0.06569 -0.00147 0.12256 -0.04605 -0.20554 0.15756 -0.01151 0.06426 -0.04034 0.07445 -0.08133 -0.21422 -0.05177 0.02314 -0.28037 0.11561 -0.01809 -0.11787 -0.31212 -1.45356 -0.27197 -1.03746 -0.47534 0.25057 0.22029 0.85334 -0.18123 -0.13010 0.19482 0.21190 -0.44969 0.38756 -0.17417 -0.00310 0.23298 -0.01578 -0.08837 -0.17376 -0.14900 0.10951 0.23215 0.21735 -0.00017 0.00434 -0.00461 -0.00967 -0.00651 -0.02201 -0.00428 -0.00152 0.01854 0.00945 -0.00035 0.00841 0.00147 0.02293 -0.04169 -0.00188 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74380 1.22406 0.97419 1.01016 1.08459 0.92608 1.78391 1.80322 1.80203 0.22828 0.22701 0.22772 0.69005 0.93256 0.91072 0.54785 0.95364 0.96279 1.13230 0.85955 0.94452 0.88915 1.19789 1.21103 1.05100 0.43338 0.40471 0.30545 1.15932 0.83093 0.82800 0.79909 0.93774 1.02295 1.09327 0.14878 0.25750 0.34859 1.15923 0.83112 0.83085 0.79224 0.98207 0.93616 1.18803 0.18236 0.18061 0.56015 1.17432 0.81407 0.75860 0.32145 0.81964 0.93089 0.84173 -0.06768 -0.09279 0.22912 1.17433 0.81425 0.73247 0.63775 0.84636 0.83390 0.95240 0.04800 0.10063 0.25722 1.17438 0.81400 0.76358 0.35395 0.93129 0.83769 0.80310 -0.06293 -0.04704 0.18516 1.17431 0.81409 0.75027 0.51202 0.92619 0.92287 0.79620 0.03902 0.10365 0.26069 1.17439 0.81421 0.74437 0.60707 0.90429 0.93231 0.75869 0.12936 0.21992 0.05429 1.17427 0.81409 0.74371 0.51129 0.91024 0.92033 0.82816 0.08221 0.12231 0.25238 1.17430 0.81409 0.74562 0.52002 0.90939 0.92968 0.80635 0.03709 0.10307 0.23410 1.17436 0.81399 0.75284 0.60241 0.79072 0.96341 0.84914 -0.06535 0.00307 0.24580 0.50642 0.25014 0.51286 0.28035 0.49925 0.21725 0.51929 0.23214 0.51421 0.26947 0.51711 0.29974 0.51446 0.23703 0.51473 0.23406 0.50034 0.20400 0.50451 0.20555 0.48787 0.16740 -1.2939 -1.6049 1.2831 2.4282 -96.5087 -65.2355 -82.1192 -2.4220 -7.9890 3.3518 -15.2209 16.0523 -0.8314 -2.4220 -7.9890 3.3518 -27.4537 -27.3120 8.3780 -19.0873 -11.9956 44.4938 -25.5420 -2.6125 -5.9949 -5.0100 -4146.5378 -534.6947 -183.1926 -57.7179 -110.3909 -31.9153 45.5879 61.4548 35.4406 -653.1107 -666.8727 -156.7152 27.1943 19.9545 7.7264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:11,8,6,9,10,12,7,5,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:23ClONNC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s2s6;s7;s8;s1s10s11;s6;s6;s3;s8;s9;s9;s10;s11;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.595521 0.000000 6.069053 2.887130 0.000000 5.252585 4.813911 2.754485 0.000000 4.644198 4.129256 1.426750 2.443146 0.000000 6.990061 2.473206 1.477423 4.229635 2.524641 0.000000 4.112330 4.968112 2.440873 1.405877 1.436822 3.811598 0.000000 4.111743 4.929683 2.505146 3.731312 1.413129 2.970051 2.458768 0.000000 8.388346 1.464186 2.449358 4.890148 3.792627 1.537842 4.861572 4.458586 0.000000 2.788571 6.283266 3.742753 2.466459 2.465701 4.988574 1.415905 2.827286 6.174511 0.000000 2.799211 6.253421 3.794926 4.256934 2.466539 4.386688 2.851442 1.416762 5.867305 2.463173 0.000000 1.829964 6.805375 4.239626 3.737462 2.814306 5.191093 2.436322 2.420280 6.567892 1.407813 1.403843 0.000000 6.813661 2.694462 2.101778 4.692377 2.722286 1.104907 4.071689 2.781584 2.163383 5.086755 4.129875 5.084768 0.000000 7.122113 3.435759 2.169481 4.809934 2.948331 1.113773 4.275391 3.108775 2.190868 5.334792 4.466074 5.384586 1.793495 0.000000 6.502924 3.179737 1.030579 2.523777 2.057802 2.108021 2.634729 3.273496 2.662043 3.999071 4.458440 4.708577 2.988763 2.564833 0.000000 4.963607 4.789986 2.766387 4.617854 2.178482 2.642022 3.455138 1.094090 4.154104 3.921087 2.164886 3.406937 2.261450 2.590238 3.609858 0.000000 9.143698 2.068185 3.413416 5.966708 4.658625 2.182242 5.839417 5.091830 1.102690 7.097068 6.499449 7.350306 2.506979 2.518535 3.695187 4.573215 0.000000 8.762409 2.129613 2.726253 4.847803 4.133850 2.186683 5.034935 4.975330 1.114030 6.401129 6.362099 6.936586 3.091606 2.544984 2.499025 4.784976 1.795918 0.000000 2.907806 7.050108 4.622407 2.722384 3.462406 5.955723 2.183557 3.921731 7.041424 1.094673 3.448947 2.177111 6.099813 6.335127 4.737999 5.015553 8.013951 7.190468 0.000000 2.937907 6.999290 4.688301 5.349756 3.457036 5.040804 3.944261 2.187698 6.552239 3.452330 1.092839 2.178542 4.646683 4.995540 5.402124 2.499337 7.053204 7.116984 4.348393 0.000000 6.096686 3.981712 2.467913 1.020349 2.657227 3.853854 2.088693 4.039737 4.235422 3.326662 4.805936 4.494100 4.350283 4.587869 2.197836 4.771669 5.329209 4.187099 3.660385 5.881704 0.000000 5.309876 5.700367 3.772241 1.018010 3.362403 5.247106 2.094866 4.547047 5.859488 2.660829 4.844186 4.056549 5.693529 5.810127 3.481328 5.504927 6.946396 5.760459 2.485977 5.922583 1.733890 0.000000 7.822159 0.995713 2.351405 3.924599 3.462818 2.454675 4.129027 4.406232 1.986979 5.434771 5.648811 6.052706 2.671565 3.526517 2.683458 4.472464 2.848821 2.531210 6.147237 6.476707 3.083837 4.785997 0.000000 2.0519102 0.3322343 0.2963341 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= 146 146 146 146 146 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 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 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= 4851 NPrTT= 24155 LenC2= 4431 LenP2D= 15074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.25D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -955.259952842008 -955.314830925532 -0.054878083524 -955.478534456369 -0.163703530837 -955.479547061867 -0.001012605497 -955.488931577280 -0.009384515413 -955.489479203768 -0.000547626488 -955.489509165514 -0.000029961745 -955.489511899423 -0.000002733909 -955.489512911655 -0.000001012232 -955.489473438890 0.000039472766 -955.489473698305 -0.000000259415 -955.489473648075 0.000000050230 -955.489473729281 -0.000000081206 -955.489473731396 -0.000000002115 -955.489473731593 -0.000000000197 -955.489473731620 -0.000000000027 -955.489473731614 0.000000000005 -955.489473732 17 9.522037931877e+02 -3.756169981481e+03 1.094691411461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.09070188e-01 -6.31409596e-01 5.04805348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.045369591 0.004930976 -0.007106237 -0.009869106 -0.005458431 -0.023037592 0.003444470 0.011756150 0.003057107 -0.001442832 0.010321001 -0.008652604 -0.007820179 -0.015974714 -0.002539552 -0.002049617 -0.002465831 -0.000307200 -0.005515756 -0.007092204 0.007810364 -0.004187934 0.006963011 -0.001364230 -0.001936821 0.010813265 0.002429707 -0.000790350 -0.001204173 0.001559363 -0.001724902 0.009187014 -0.000524854 -0.021326518 -0.004266794 0.003167075 -0.002625918 -0.005001981 0.005651103 0.002247038 -0.000009993 0.002510778 -0.001999075 -0.004651967 -0.001105746 -0.002225700 0.001773813 0.000592676 0.004191218 -0.000860982 0.005312718 0.002663698 0.000951042 0.009363269 0.002022113 -0.003532699 -0.000343251 0.001992200 0.002620427 -0.000295599 -0.012239458 0.001921670 0.001096070 0.008575931 -0.006473416 0.003078219 0.005247907 -0.004245186 -0.000351584 0.045369591 0.008499140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.501424111671 -955.501467518533 -0.000043406862 -955.501466285311 0.000001233222 -955.501468244303 -0.000001958992 -955.501479606786 -0.000011362483 -955.501479865263 -0.000000258477 -955.501479744519 0.000000120744 -955.501479983945 -0.000000239427 -955.501479991031 -0.000000007086 -955.501479991244 -0.000000000213 -955.501479991326 -0.000000000082 -955.501479991342 -0.000000000016 -955.501479991 12 9.517705748152e+02 -3.746432233731e+03 1.090040353475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -100.692615 -18.756442 -14.027460 -14.018505 -9.958598 -9.956338 -9.953821 -9.949245 -9.945383 -9.911942 -9.911437 -9.907487 -9.171654 -6.997345 -6.983648 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1.083797 1.099995 1.108624 1.132089 1.148663 1.237001 1.262616 1.285460 1.408058 1.465033 1.551901 1.630872 5.885009 5.918174 5.919865 8.814555 22.259758 22.492021 22.528568 22.584283 22.595147 22.653390 22.686844 22.774498 31.481197 31.534095 41.482393 217.716082 137.016913 29.119063 22.047308 22.047344 15.956490 15.956787 15.959449 15.956058 15.958143 15.954251 15.955148 15.955043 21.398059 20.479154 20.497531 20.497364 2.469571 1.806522 1.931528 2.058487 2.203227 1.766856 1.681719 1.938052 1.454702 1.617406 1.572902 1.355194 1.283114 1.627109 1.490165 1.406861 1.276210 1.643124 1.428556 1.265742 1.525124 1.172963 1.282027 1.671697 1.538215 1.602488 2.019661 1.483418 2.380894 1.851043 2.189039 1.508525 1.629036 1.483927 1.652683 2.614991 1.450995 1.536531 1.227109 1.414958 1.435799 1.510934 1.443015 1.495570 1.338804 1.487316 1.385729 1.460339 1.308644 1.543634 1.365478 1.505253 1.941354 0.922918 1.875678 1.458025 1.237093 1.405014 1.275389 1.312764 1.747421 2.091726 1.406063 1.484631 1.825310 1.816321 1.782437 2.084832 2.179801 2.200644 1.770650 1.805578 2.063889 1.878985 2.562130 2.120461 1.810210 1.899948 2.696884 1.978342 2.174662 2.351302 2.997757 2.295555 2.421521 2.793076 2.500402 2.495825 3.085363 2.698491 2.530927 2.587800 2.819082 2.923723 2.824569 2.743722 2.981672 2.968719 2.585332 2.809631 3.006341 3.027310 2.942493 3.021774 2.749029 2.826448 2.712102 2.886995 3.027462 3.085171 2.918297 2.657973 2.717313 2.763601 3.072298 3.493207 4.035110 4.740592 16.519903 16.516658 16.580125 34.858721 57.410888 57.408889 57.406968 57.408118 57.380879 57.397139 57.395262 57.382667 80.071495 80.070092 105.852340 561.916370 9.517705748152D+02 PT1099.700S 2018-03-29T06:24:57.000+02:00 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 O N N C C C C C C C C H H H H H H H H H H H -0.032671 -0.428981 -0.426180 -0.642838 0.270642 -0.397303 0.246824 -0.299300 -0.338905 -0.358992 -0.273714 -0.130395 0.243447 0.206796 0.283498 0.248570 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0.94522 0.95092 0.98517 0.99178 1.00609 1.01181 1.07574 1.08380 1.09999 1.10862 1.13209 1.14866 1.23700 1.26262 1.28546 1.40806 1.46503 1.55190 1.63087 5.88501 5.91817 5.91987 8.81455 22.25976 22.49202 22.52857 22.58428 22.59515 22.65339 22.68684 22.77450 31.48120 31.53410 41.48239 217.71608 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 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 -100.69262 -18.75644 -14.02746 -14.01851 -9.95860 -9.95634 -9.95382 -9.94924 -9.94538 -9.91194 -9.91144 -9.90749 -9.17165 -6.99735 -6.98365 -6.98348 -0.92855 -0.87484 -0.83798 -0.79326 -0.74385 -0.69167 -0.67663 -0.64141 -0.58767 -0.55772 -0.54252 -0.50153 -0.48441 -0.45221 -0.44948 -0.43547 -0.42104 -0.40614 -0.39956 -0.39427 -0.36728 -0.35747 -0.34806 -0.33627 -0.32260 -0.30412 -0.28081 -0.27399 -0.26009 -0.24621 -0.21925 -0.20471 -0.17153 -0.03603 -0.02488 -0.00742 0.02541 0.06281 0.06875 0.09002 0.09391 0.10369 0.10595 0.11738 0.12964 0.13313 0.15560 0.16221 0.17014 0.17908 0.19255 0.19740 0.20862 0.21233 0.24204 0.25504 0.26738 0.29412 0.29659 0.30052 0.31500 0.32510 0.33465 0.33676 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.22403 0.97447 1.01055 1.08545 0.93034 1.78232 1.80302 1.80232 0.22895 0.22738 0.22801 0.66264 0.92582 0.91065 0.58476 0.97381 0.98403 1.13237 0.85949 0.94809 0.90437 1.13816 1.20244 1.09311 0.38187 0.41253 0.36528 1.15921 0.83107 0.81830 0.77599 0.94805 1.00764 1.12829 0.16227 0.23745 0.38876 1.15909 0.83133 0.81571 0.76759 0.98612 0.94666 1.20575 0.22014 0.19601 0.56082 1.17433 0.81409 0.75930 0.31655 0.81641 0.93245 0.83977 -0.06578 -0.07660 0.21518 1.17431 0.81427 0.73301 0.62671 0.84120 0.84216 0.95685 0.04558 0.10792 0.25003 1.17437 0.81404 0.76242 0.33966 0.92451 0.83806 0.81056 -0.08840 -0.05518 0.19027 1.17433 0.81413 0.74905 0.52128 0.91564 0.91607 0.79872 0.05341 0.09733 0.26540 1.17441 0.81422 0.74153 0.61840 0.90716 0.88871 0.78807 0.12482 0.19125 0.07814 1.17429 0.81414 0.74344 0.52365 0.90140 0.91905 0.82519 0.06947 0.12512 0.25788 1.17434 0.81413 0.74670 0.53162 0.90012 0.92674 0.80135 0.03628 0.10210 0.24239 1.17449 0.81401 0.74860 0.63947 0.74216 0.95041 0.84277 -0.05193 -0.03354 0.24820 0.51212 0.24720 0.51110 0.27858 0.49643 0.21541 0.51663 0.24383 0.51508 0.26313 0.51401 0.30415 0.51117 0.24304 0.51192 0.23749 0.49326 0.20398 0.49565 0.19812 0.48073 0.17645 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 O N N C C C C C C C C H H H H H H H H H H H -0.082384 -0.437721 -0.457035 -0.689214 0.274308 -0.392039 0.289679 -0.305362 -0.326706 -0.353626 -0.275778 -0.074633 0.240678 0.210317 0.288155 0.239542 0.221788 0.181840 0.245792 0.250590 0.302757 0.306229 0.342823 0.00000 -7.03636338e-01 -5.49928863e-01 7.46093156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7885 -1.3978 1.8964 2.9578 -99.0047 -63.9107 -82.8997 -5.6832 -8.2214 0.9427 -17.0664 18.0277 -0.9613 -5.6832 -8.2214 0.9427 -49.7266 -28.5178 11.7982 -20.4956 5.7188 46.1140 -25.5846 -1.9169 -1.0514 -0.9122 -4218.8430 -517.3118 -170.8590 -163.9895 -98.0980 -57.3742 14.0366 62.2129 14.1177 -671.4927 -684.6866 -149.0870 -1.7891 25.3056 -10.1379 0 -955.50148 8.274E-9 5.581E-5 -12.688414,13.4031315,-0.7147174,-4.225357,-6.1123744,0.700854 C01[X(C8H11Cl1N2O1)] -0.7036363 -0.5499289 0.7460932 @ 0.000018322 -0.000000938 0.000008789 -0.000120102 0.000025787 -0.000053035 0.000008308 0.000013677 0.000007681 -0.000006312 -0.000182938 0.000164833 -0.000047890 -0.000037329 0.000062735 0.000015001 0.000025561 -0.000036679 0.000122206 0.000002578 -0.000142323 0.000027664 0.000058477 0.000017435 0.000074623 0.000102796 0.000017823 0.000013544 0.000106449 -0.000000197 -0.000037050 -0.000051950 0.000013209 -0.000104235 -0.000046127 -0.000002876 0.000001823 -0.000047719 0.000023559 0.000035753 -0.000002073 0.000046247 0.000030158 -0.000009978 -0.000045876 0.000022561 -0.000020737 -0.000025505 -0.000062415 -0.000049855 -0.000040893 -0.000009723 0.000004733 0.000015126 -0.000003777 -0.000004725 0.000011748 0.000020833 -0.000015364 -0.000003883 -0.000014647 0.000087420 -0.000028844 -0.000046343 0.000053183 -0.000043533 0.000061699 -0.000010925 0.000034457 175.55139999999994 AuxInfo=1/0/N:11,8,6,9,10,12,7,5,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:23ClONNC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s2s6;s7;s8;s1s10s11;s6;s6;s3;s8;s9;s9;s10;s11;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000284964 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55139999999994 0 1 AuxInfo=1/0/N:11,8,6,9,10,12,7,5,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:23ClONNC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s2s6;s7;s8;s1s10s11;s6;s6;s3;s8;s9;s9;s10;s11;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12947.inp" -scrdir="/scratch/" chk=000284964-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 000284964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000219 0.000063 0.015111 0.004058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.495658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.1198172568 150 344 150 49 49 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 0 175.55139999999994 AuxInfo=1/0/N:11,8,6,9,10,12,7,5,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:23ClONNC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s2s6;s7;s8;s1s10s11;s6;s6;s3;s8;s9;s9;s10;s11;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.595522 0.000000 6.069054 2.887130 0.000000 5.252586 4.813912 2.754485 0.000000 4.644198 4.129256 1.426750 2.443146 0.000000 6.990062 2.473205 1.477423 4.229635 2.524641 0.000000 4.112330 4.968112 2.440873 1.405877 1.436822 3.811598 0.000000 4.111744 4.929682 2.505146 3.731312 1.413129 2.970051 2.458768 0.000000 8.388346 1.464185 2.449357 4.890148 3.792627 1.537841 4.861572 4.458585 0.000000 2.788571 6.283266 3.742753 2.466459 2.465701 4.988574 1.415905 2.827286 6.174510 0.000000 2.799211 6.253421 3.794927 4.256934 2.466539 4.386688 2.851441 1.416762 5.867305 2.463173 0.000000 1.829964 6.805375 4.239626 3.737462 2.814306 5.191093 2.436321 2.420280 6.567892 1.407812 1.403843 0.000000 6.813661 2.694462 2.101778 4.692377 2.722286 1.104908 4.071690 2.781584 2.163382 5.086755 4.129875 5.084768 0.000000 7.122114 3.435759 2.169482 4.809935 2.948331 1.113774 4.275392 3.108774 2.190869 5.334792 4.466074 5.384586 1.793496 0.000000 6.502925 3.179738 1.030579 2.523778 2.057802 2.108021 2.634729 3.273496 2.662043 3.999071 4.458440 4.708577 2.988763 2.564833 0.000000 4.963607 4.789986 2.766387 4.617853 2.178482 2.642022 3.455139 1.094090 4.154104 3.921087 2.164886 3.406937 2.261451 2.590239 3.609858 0.000000 9.143698 2.068185 3.413415 5.966708 4.658624 2.182242 5.839417 5.091829 1.102690 7.097067 6.499449 7.350305 2.506978 2.518535 3.695187 4.573215 0.000000 8.762409 2.129614 2.726252 4.847803 4.133850 2.186682 5.034935 4.975329 1.114030 6.401129 6.362099 6.936586 3.091606 2.544984 2.499025 4.784976 1.795918 0.000000 2.907807 7.050108 4.622407 2.722384 3.462406 5.955723 2.183556 3.921731 7.041423 1.094673 3.448947 2.177111 6.099813 6.335127 4.737999 5.015552 8.013951 7.190468 0.000000 2.937907 6.999289 4.688301 5.349755 3.457036 5.040804 3.944260 2.187698 6.552238 3.452330 1.092839 2.178541 4.646683 4.995540 5.402123 2.499336 7.053203 7.116983 4.348393 0.000000 6.096686 3.981713 2.467912 1.020349 2.657226 3.853853 2.088692 4.039736 4.235422 3.326662 4.805935 4.494099 4.350283 4.587869 2.197836 4.771669 5.329209 4.187098 3.660385 5.881703 0.000000 5.309877 5.700367 3.772240 1.018009 3.362403 5.247106 2.094866 4.547047 5.859488 2.660829 4.844186 4.056549 5.693529 5.810127 3.481329 5.504927 6.946395 5.760459 2.485977 5.922582 1.733890 0.000000 7.822160 0.995713 2.351405 3.924599 3.462818 2.454675 4.129027 4.406232 1.986979 5.434771 5.648811 6.052706 2.671565 3.526518 2.683458 4.472465 2.848821 2.531210 6.147237 6.476706 3.083837 4.785997 0.000000 C8H11ClN2O 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 0 175.55139999999994 AuxInfo=1/0/N:11,8,6,9,10,12,7,5,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:23ClONNC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s2s6;s7;s8;s1s10s11;s6;s6;s3;s8;s9;s9;s10;s11;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0519102 0.3322342 0.2963341 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= 4851 NPrTT= 24155 LenC2= 4431 LenP2D= 15074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.25D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -955.283820863498 -955.331171618279 -0.047350754781 -955.488768752154 -0.157597133875 -955.489184299601 -0.000415547448 -955.500654328397 -0.011470028796 -955.501397583028 -0.000743254631 -955.501448661460 -0.000051078432 -955.501452034362 -0.000003372902 -955.501453532732 -0.000001498370 -955.501497346510 -0.000043813778 -955.501497633573 -0.000000287064 -955.501497564358 0.000000069216 -955.501497692099 -0.000000127741 -955.501497695883 -0.000000003784 -955.501497696179 -0.000000000296 -955.501497696199 -0.000000000020 -955.501497696198 0.000000000000 -955.501497696 17 9.517706613041e+02 -3.746432538885e+03 1.090040562628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 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= 6.87D-15 1.39D-09 XBig12= 3.26D+02 1.08D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 7.63D+01 1.63D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 4.89D-01 1.20D-01. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 4.86D-04 2.12D-03. 43 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 4.40D-08 1.95D-05. 6 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 2.38D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 9.98D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.867 -4.563 116.980 7.434 -0.054 60.725 296.889 -20.484 237.162 15.903 -3.093 94.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT797.600S 2018-03-29T06:29:15.000+02:00 -100.69260 -18.75644 -14.02746 -14.01851 -9.95860 -9.95634 -9.95382 -9.94924 -9.94538 -9.91194 -9.91144 -9.90749 -9.17164 -6.99733 -6.98364 -6.98347 -0.92855 -0.87484 -0.83798 -0.79326 -0.74385 -0.69167 -0.67663 -0.64141 -0.58767 -0.55772 -0.54252 -0.50152 -0.48441 -0.45221 -0.44948 -0.43547 -0.42103 -0.40614 -0.39956 -0.39427 -0.36728 -0.35747 -0.34806 -0.33627 -0.32260 -0.30411 -0.28081 -0.27399 -0.26009 -0.24620 -0.21925 -0.20471 -0.17153 -0.03603 -0.02488 -0.00742 0.02541 0.06282 0.06875 0.09003 0.09391 0.10369 0.10595 0.11738 0.12964 0.13312 0.15559 0.16221 0.17013 0.17908 0.19255 0.19740 0.20862 0.21233 0.24204 0.25504 0.26738 0.29411 0.29659 0.30052 0.31500 0.32511 0.33464 0.33676 0.35291 0.36045 0.37531 0.38343 0.39435 0.39707 0.40452 0.41453 0.42266 0.43069 0.43783 0.44404 0.49797 0.50436 0.51993 0.53210 0.56360 0.58091 0.61066 0.62496 0.63005 0.66378 0.67315 0.68718 0.69999 0.70371 0.74117 0.76384 0.76616 0.79972 0.84775 0.87686 0.90328 0.90717 0.91496 0.94521 0.95091 0.98517 0.99178 1.00610 1.01182 1.07574 1.08379 1.09999 1.10863 1.13209 1.14865 1.23700 1.26262 1.28547 1.40807 1.46503 1.55190 1.63088 5.88502 5.91816 5.91987 8.81457 22.25976 22.49202 22.52857 22.58428 22.59515 22.65339 22.68684 22.77450 31.48120 31.53410 41.48239 217.71609 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 O N N C C C C C C C C H H H H H H H H H H H -0.082374 -0.437718 -0.457038 -0.689218 0.274307 -0.392097 0.289704 -0.305342 -0.326691 -0.353695 -0.275765 -0.074621 0.240699 0.210323 0.288155 0.239548 0.221786 0.181837 0.245805 0.250582 0.302763 0.306231 0.342818 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N C C C C C C C C -0.082374 -0.094900 -0.168884 -0.080225 0.274307 0.058925 0.289704 -0.065794 0.076933 -0.107890 -0.025182 -0.074621 0.00000 -7.46236631e-01 5.46099439e-01 -7.06325890e-01 1.74866778e+02 -4.56311042e+00 1.16979984e+02 7.43407645e+00 -5.41729166e-02 6.07249493e+01 -0.0017 -0.0015 -0.0015 3.7895 4.7966 7.7123 40.5865 57.2124 96.4704 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 40.5462 57.1922 96.4535 129.1396 166.4601 205.8247 227.2761 257.2487 306.2109 338.9781 368.2197 387.1505 439.0720 454.7192 473.0417 511.1112 520.9205 553.8873 575.1317 644.1320 689.9062 723.4909 786.1729 815.2259 840.1717 863.4470 878.8776 906.3204 912.6866 1019.8440 1035.7312 1071.9641 1085.9403 1107.4338 1137.9503 1185.8206 1215.4099 1237.5784 1276.0660 1310.6310 1316.5224 1349.1568 1385.2888 1398.9185 1424.6452 1452.5221 1467.7689 1482.3842 1508.3893 1592.4025 1607.4617 1636.4243 2922.1129 2932.9746 3049.5532 3075.5344 3153.1983 3154.3314 3180.0475 3413.6190 3481.9885 3515.0728 3658.4873 6.8744 3.8991 4.8929 4.1447 3.4688 3.7817 4.5721 3.2884 3.2490 3.2843 3.0950 1.7348 2.2619 1.5687 1.9016 1.5986 2.5198 4.2351 4.3773 4.4597 1.8320 2.7161 1.4277 2.4378 1.4928 2.7437 3.5698 1.7550 1.4639 2.6190 1.7502 2.5835 1.8131 1.8722 1.3589 1.3050 1.1983 2.5759 1.3725 2.1185 1.3195 1.4086 1.2545 4.6133 3.7311 1.4074 1.0857 1.1210 3.6578 6.8676 2.9269 1.4818 1.0691 1.0712 1.0914 1.0931 1.0910 1.0894 1.0962 1.0742 1.0648 1.0460 1.1008 0.0067 0.0075 0.0268 0.0407 0.0566 0.0944 0.1391 0.1282 0.1795 0.2223 0.2472 0.1532 0.2569 0.1911 0.2507 0.2461 0.4029 0.7655 0.8531 1.0902 0.5138 0.8377 0.5199 0.9546 0.6208 1.2052 1.6246 0.8494 0.7185 1.6049 1.1062 1.7491 1.2598 1.3528 1.0368 1.0812 1.0430 2.3245 1.3168 2.1440 1.3474 1.5107 1.4184 5.3192 4.4616 1.7495 1.3781 1.4514 4.9034 10.2604 4.4560 2.3379 5.3786 5.4292 5.9801 6.0917 6.3910 6.3865 6.5315 7.3751 7.6066 7.6144 8.6807 2.2375 5.3498 1.2193 3.6617 8.9300 3.3803 0.9256 0.4610 2.8084 24.4489 10.0229 8.9114 51.7255 20.8110 36.9341 183.8082 65.6333 6.5149 21.8428 88.4952 89.6897 54.8146 41.7560 18.3581 42.2107 15.4215 81.0757 12.5268 1.7259 64.8547 10.5728 21.8782 2.9442 13.9444 42.5178 46.1571 56.2662 60.6661 5.2088 53.0947 4.0078 4.3107 42.7352 12.3096 22.6772 39.5615 40.3020 4.7092 222.0174 10.8116 6.0900 174.4233 40.6806 118.6403 24.3520 41.0052 12.3828 5.0885 2.9944 4.5584 28.6851 23.4614 26.1508 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.01 0.19 0.27 -0.04 0.27 -0.01 -0.01 -0.20 -0.02 -0.01 -0.10 -0.01 -0.01 -0.18 -0.04 0.02 -0.11 -0.02 -0.01 -0.11 -0.01 -0.01 -0.20 0.00 0.05 0.19 -0.03 0.00 -0.01 -0.02 0.00 -0.11 -0.03 0.00 0.00 0.09 -0.04 -0.20 -0.23 0.07 -0.17 -0.02 -0.02 -0.20 0.00 -0.01 -0.28 -0.02 0.06 0.27 -0.15 0.11 0.29 -0.04 0.00 0.07 -0.02 0.00 -0.11 -0.06 -0.03 -0.18 -0.03 0.00 -0.03 0.30 -0.05 0.12 0.00 0.04 0.01 0.04 0.29 -0.12 0.00 -0.08 -0.05 -0.06 -0.05 0.14 0.01 -0.05 -0.05 0.01 -0.09 0.15 -0.03 -0.03 0.04 0.03 -0.04 -0.13 0.00 -0.06 0.06 -0.03 -0.01 0.06 0.03 -0.02 -0.12 0.00 0.00 -0.02 0.03 0.06 0.25 -0.01 -0.24 0.25 -0.03 -0.19 -0.16 0.05 -0.05 -0.20 0.01 -0.05 0.31 -0.03 -0.28 -0.10 -0.05 0.00 0.13 0.06 -0.01 -0.18 -0.12 -0.14 -0.02 -0.10 -0.03 0.28 0.09 0.24 -0.24 0.01 0.08 -0.11 0.23 0.11 -0.01 0.01 -0.09 -0.05 -0.10 -0.10 0.04 -0.02 -0.10 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