Gaussian 09 GINC-KIMIK2033 CBGUSER 000226883 EM64L-G09RevD.01 8-Jan-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 171.58429999999993 0 1 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,4.3,5.3,7.2,9.1/rA:15ClSO1NN2C3C3CC3C3HHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s2;s5s9;s4;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28096.inp" -scrdir="/scratch/" chk=000226883.chk nprocshared=4 mem=7500MB #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 000226883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 7 8 8 9 9 10 8 6 9 7 6 7 11 6 10 8 12 13 10 14 15 1.7707 1.6966 1.7149 1.2284 1.4157 1.3891 1.0167 1.287 1.3813 1.5105 1.0926 1.0935 1.3792 1.0805 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 6 2 2 4 3 3 4 1 1 1 7 7 12 2 2 10 5 5 9 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 7 11 11 10 4 5 5 4 8 8 7 12 13 12 13 13 10 14 14 9 15 15 87.7883 127.4734 113.5812 118.9454 107.2359 114.4466 119.4648 126.0887 127.5478 120.4391 112.0041 107.7592 108.431 109.1217 112.9752 109.3142 109.1674 109.5983 121.7832 128.6185 115.9126 119.1737 124.9137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 7 7 11 11 6 6 11 11 10 10 6 6 3 3 3 4 4 4 2 2 14 14 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 9 9 6 6 6 6 7 7 7 7 6 6 10 10 8 8 8 8 8 8 10 10 10 10 4 5 10 14 2 5 2 5 3 8 3 8 2 4 9 15 1 12 13 1 12 13 5 15 5 15 -179.9874 -0.0517 0.0669 -179.9772 179.9203 -0.0104 0.0223 -179.9084 0.0058 -178.893 179.899 1.0001 0.0173 179.9449 0.0398 179.9964 -58.8297 -178.5901 59.6423 120.1577 0.3973 -121.3703 -0.0765 179.9696 179.9715 0.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 3081 NPrTT= 15101 LenC2= 2783 LenP2D= 9410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00162 0.01400 0.01847 0.02038 0.02181 0.02247 0.03464 0.03920 0.04975 0.06630 0.07075 0.11614 0.13134 0.15799 0.16052 0.16186 0.16605 0.20067 0.22195 0.23174 0.23764 0.25373 0.25665 0.28987 0.31031 0.31930 0.34701 0.35011 0.35794 0.36088 0.41810 0.44313 0.45049 0.46430 0.48813 0.53275 0.61920 0.94202 RFO step: Lambda=-8.10866696D-08. 1 2 3 0.00193956 0.00000200 0.00000000 0.00000176 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.59408 3.52718 3.39805 2.37505 2.64032 2.63753 1.94211 2.48623 2.64758 2.90060 2.07824 2.07796 2.61377 2.05457 2.06017 1.50565 2.21866 2.05429 2.01023 1.94803 2.05598 1.99685 2.23035 2.21144 2.04574 2.02601 2.02118 1.84777 1.84808 1.91003 1.90975 1.92491 1.93835 2.09387 2.25096 2.03589 2.06864 2.17865 3.14084 -0.00154 0.00261 -3.13794 3.08225 -0.05844 -0.05509 3.08741 -0.00412 3.13694 3.13331 -0.00882 0.00003 3.14074 0.00219 3.14100 -3.13226 1.06492 -1.04607 0.00981 -2.07619 2.09600 -0.00337 3.14120 3.13706 -0.00156 -0.00013 0.00011 -0.00001 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00054 -0.00013 0.00017 0.00007 -0.00025 0.00002 -0.00014 -0.00001 0.00006 -0.00003 0.00007 0.00005 0.00001 0.00000 -0.00008 -0.00003 -0.00020 0.00023 0.00012 -0.00004 -0.00011 0.00015 -0.00011 0.00003 0.00008 0.00004 0.00011 0.00033 0.00001 -0.00029 -0.00020 0.00013 0.00006 -0.00018 -0.00006 -0.00003 0.00009 0.00008 -0.00029 0.00006 -0.00001 0.00344 0.00387 0.00247 0.00290 -0.00048 -0.00029 0.00047 0.00065 0.00044 0.00002 -0.00040 -0.00008 -0.00032 -0.00050 -0.00009 -0.00049 -0.00067 -0.00026 0.00017 -0.00017 0.00024 -0.00010 -0.00029 0.00021 -0.00001 -0.00004 -0.00001 0.00013 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00009 -0.00002 -0.00007 0.00002 -0.00005 -0.00005 0.00010 0.00008 0.00002 -0.00010 0.00007 0.00016 0.00007 -0.00017 -0.00004 -0.00008 0.00005 0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00003 0.00017 -0.00011 -0.00009 0.00063 0.00040 0.00080 0.00057 0.00021 0.00007 0.00004 -0.00010 -0.00018 0.00005 0.00009 0.00006 0.00005 -0.00007 0.00016 0.00017 0.00005 0.00028 0.00005 0.00008 0.00002 0.00005 -0.00080 0.00075 -0.00014 0.00013 0.00006 -0.00012 -0.00001 -0.00013 -0.00001 0.00010 -0.00001 0.00007 0.00004 0.00001 0.00000 -0.00010 0.00006 -0.00023 0.00017 0.00015 -0.00009 -0.00016 0.00025 -0.00003 0.00005 -0.00002 0.00011 0.00027 0.00040 -0.00016 -0.00033 -0.00028 0.00017 0.00007 -0.00024 -0.00006 -0.00002 0.00008 0.00005 -0.00012 -0.00006 -0.00010 0.00407 0.00427 0.00328 0.00347 -0.00027 -0.00022 0.00051 0.00056 0.00026 0.00007 -0.00031 -0.00002 -0.00027 -0.00057 0.00007 -0.00032 -0.00062 0.00003 0.00022 -0.00010 0.00027 -0.00005 3.59327 3.52793 3.39791 2.37519 2.64038 2.63742 1.94210 2.48610 2.64757 2.90071 2.07823 2.07803 2.61380 2.05458 2.06017 1.50554 2.21872 2.05407 2.01039 1.94818 2.05589 1.99670 2.23060 2.21141 2.04579 2.02599 2.02129 1.84804 1.84848 1.90986 1.90942 1.92463 1.93853 2.09394 2.25072 2.03583 2.06862 2.17873 3.14089 -0.00166 0.00255 -3.13804 3.08632 -0.05417 -0.05181 3.09089 -0.00439 3.13672 3.13382 -0.00826 0.00029 3.14080 0.00187 3.14098 -3.13253 1.06435 -1.04600 0.00950 -2.07681 2.09603 -0.00315 3.14110 3.13733 -0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000025 0.005322 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 4 5 5 7 8 8 9 9 10 8 6 9 7 6 7 11 6 10 8 12 13 10 14 15 1.9019 1.8665 1.7982 1.2568 1.3972 1.3957 1.0277 1.3157 1.401 1.5349 1.0998 1.0996 1.3831 1.0872 1.0902 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 6 6 7 6 2 2 4 3 3 4 1 1 1 7 7 12 2 2 10 5 5 9 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 7 11 11 10 4 5 5 4 8 8 7 12 13 12 13 13 10 14 14 9 15 15 86.2672 127.1198 117.7022 115.1776 111.6139 117.7989 114.4113 127.7898 126.706 117.2122 116.0818 115.8052 105.8694 105.887 109.4364 109.4204 110.2893 111.0595 119.9698 128.9706 116.6477 118.5244 124.8276 -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 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 9 9 6 6 7 7 11 11 6 6 11 11 10 10 6 6 3 3 3 4 4 4 2 2 14 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 9 9 9 6 6 9 9 6 6 6 6 7 7 7 7 6 6 10 10 8 8 8 8 8 8 10 10 10 4 5 10 14 2 5 2 5 3 8 3 8 2 4 9 15 1 12 13 1 12 13 5 15 5 179.9569 -0.0884 0.1495 -179.7908 176.5997 -3.3481 -3.1564 176.8958 -0.2358 179.7334 179.5255 -0.5052 0.0017 179.9509 0.1252 179.966 -179.4654 61.0156 -59.9355 0.5623 -118.9567 120.0922 -0.1932 179.9773 179.7403 -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 0 171.58429999999993 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,4.3,5.3,7.2,9.1/rA:15ClSO1NN2C3C3CC3C3HHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s2;s5s9;s4;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 6.104301 0.000000 3.043187 4.657732 0.000000 3.646219 2.621167 2.349094 0.000000 5.418789 2.585109 2.976211 2.409775 0.000000 4.885034 1.696572 3.002735 1.415696 1.287000 0.000000 2.654913 3.973063 1.228351 1.389118 3.019561 2.515301 0.000000 1.770666 4.955854 2.381294 2.404928 4.487516 3.781816 1.510524 0.000000 7.173174 1.714936 5.181236 3.731817 2.339872 2.365333 4.871877 6.131234 0.000000 6.720835 2.535720 4.352358 3.531204 1.381253 2.148884 4.355880 5.782692 1.379190 0.000000 3.801611 2.597826 3.223163 1.016730 3.247669 2.046846 2.080981 2.499954 4.060219 4.176275 0.000000 2.356319 4.706765 3.288367 2.473597 4.831677 3.878224 2.182603 1.092567 6.106443 6.004378 2.109601 0.000000 2.366350 5.658877 2.702679 3.135669 5.052574 4.447667 2.137790 1.093528 6.780110 6.365579 3.264382 1.781586 0.000000 8.207350 2.461830 6.258773 4.763697 3.378568 3.428439 5.941780 7.168437 1.080540 2.220356 4.994676 7.079587 7.820531 0.000000 7.460045 3.589708 4.909938 4.482987 2.129450 3.157290 5.134750 6.614783 2.186312 1.081700 5.203023 6.940068 7.145256 2.673034 0.000000 2.8686444 0.4412017 0.4017998 -10.02603 -10.00828 -9.96706 -9.94827 -9.94475 -9.18261 -7.75416 -7.00887 -6.99406 -6.99378 -5.77529 -5.77061 -5.76534 -0.98953 -0.95056 -0.88399 -0.81054 -0.78763 -0.71095 -0.65560 -0.59687 -0.57451 -0.52693 -0.49300 -0.47132 -0.44659 -0.43575 -0.41625 -0.40341 -0.39554 -0.36875 -0.35828 -0.35449 -0.29577 -0.28017 -0.26844 -0.26175 -0.25242 -0.21980 -0.21507 -0.07986 -0.04012 -0.02651 0.00268 0.02518 0.05156 0.06058 0.10453 0.11919 0.13358 0.14416 0.14934 0.16731 0.19301 0.21413 0.22971 0.25085 0.26075 0.27952 0.28732 0.29019 0.29089 0.32246 0.34052 0.34361 0.35065 0.37328 0.37914 0.39906 0.41856 0.45928 0.48092 0.49851 0.53091 0.53469 0.55713 0.57012 0.59365 0.59689 0.60894 0.63147 0.65018 0.69212 0.71388 0.73448 0.75810 0.77204 0.78046 0.79940 0.82090 0.86241 0.88953 0.93985 0.98597 1.01701 1.06764 1.08588 1.11580 1.17288 1.25445 1.33873 1.42796 1.65217 5.05341 5.09716 5.18881 5.89051 5.89697 5.90305 7.38189 8.66284 22.35742 22.40770 22.43110 22.56792 22.61299 31.43870 31.50189 41.52916 191.64966 217.54397 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 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0.00351 0.02456 -0.00891 -0.00776 -0.00067 -0.00172 0.00191 -0.00926 0.00039 0.00671 0.00079 0.00003 0.00007 0.00001 0.00088 -0.00055 0.00144 0.00037 0.00047 0.00000 -0.00049 0.00081 0.00074 -0.00016 0.00005 -0.00007 -0.00238 0.00012 -0.00001 -0.00519 0.01121 -0.01875 -0.00055 -0.00611 -0.02541 0.01005 0.03201 0.03676 -0.03534 -0.01206 0.01072 0.02692 0.05838 0.01849 -0.09793 -0.06154 0.02735 0.00189 0.02355 0.00234 0.00031 -0.00793 -0.00885 -0.09344 0.00129 0.00406 0.00090 -0.00340 -0.07556 0.01004 0.03147 0.06661 0.45132 -0.02462 0.38794 0.78138 -0.59471 0.00783 0.86088 0.02919 0.07106 -0.00881 -0.04066 -0.64860 -0.50778 1.20047 -0.19254 0.98517 -1.24971 -0.77651 -1.51427 0.29640 1.43963 0.42745 0.43557 -2.12777 0.04614 0.26852 -0.10014 -0.29840 0.71724 0.10166 0.84610 0.33345 -1.66583 0.49873 -0.02241 -0.94081 0.29862 0.44734 0.87283 0.10213 -0.85955 -0.29652 -0.22483 0.13024 0.35572 -0.94606 0.04330 -0.00867 0.15539 -0.26745 0.41644 3.10812 -0.38957 -3.05205 0.74564 1.85148 0.12265 0.00097 -0.01243 0.25356 0.00688 0.01003 -0.01934 -0.07980 -0.05682 -0.04435 -0.04015 -0.01776 0.00948 -0.00181 -0.03708 0.07735 -0.00189 -0.01572 -0.01162 0.00000 -0.00001 0.00000 -0.00004 -0.00028 -0.00005 -0.00034 -0.00008 -0.00027 -0.00039 -0.00008 -0.00010 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00367 0.02008 -0.01678 0.00556 -0.00813 -0.05941 0.05922 -0.07353 -0.00936 0.11125 0.05682 0.05006 0.07153 0.11884 0.05292 0.13455 0.01446 0.00526 -0.00856 0.16844 0.00038 0.00008 -0.00388 -0.00455 -0.05315 0.00165 0.02618 0.00048 -0.00127 -0.05669 0.01154 0.01948 -0.05423 -0.01234 -0.00128 -0.03807 0.10027 -0.03201 0.01095 -0.04075 0.00917 -0.02231 -0.01534 -0.02199 -0.10402 -0.09186 0.03666 0.05654 0.03375 -0.05678 -0.04503 -0.03641 -0.02721 -0.10898 -0.01146 0.11284 0.13685 -0.05753 0.06627 0.00084 0.00381 -0.06130 0.02285 0.04856 -0.03265 0.02777 -0.01021 0.00049 -0.07398 -0.01376 0.01456 -0.05400 0.06205 0.02973 0.00289 -0.06923 0.11944 -0.00455 -0.13746 0.01516 -0.04544 -0.20509 0.15198 -0.12991 -0.95835 -0.00820 -0.99656 0.45230 0.51038 0.01651 -0.00010 -0.00085 -0.00100 -0.00083 -0.00109 0.00307 0.00557 0.00656 0.02791 -0.01725 0.00542 0.00236 0.00214 0.00445 0.01342 -0.00008 0.00113 0.00125 0.00003 -0.00002 -0.00008 0.00036 0.00143 0.00069 0.00339 0.00050 0.00003 0.00067 0.00090 0.00003 -0.00015 0.00011 -0.00012 -0.00138 0.00149 -0.00001 -0.00624 -0.00875 -0.00397 -0.00247 -0.00483 -0.00495 0.00600 -0.00593 0.00801 0.02094 0.00074 0.01299 0.03858 0.07502 0.03757 0.08426 0.00909 0.01021 -0.00339 0.11484 0.00070 0.00015 -0.00727 -0.01503 -0.09541 0.00192 0.01730 0.00032 -0.01209 -0.12584 -0.00277 -0.00565 -0.00753 0.08201 -0.04399 -0.03366 0.80650 -0.21797 0.27157 -0.12321 0.14387 -0.65687 -0.28207 -0.34979 -0.88251 -1.54504 0.47951 1.04933 0.59758 -0.14166 -0.28143 0.41097 -0.67057 -2.38916 -0.40355 0.28219 2.14695 -0.16976 -0.32177 0.21883 0.24211 -0.52763 -0.12018 -0.00793 -0.69019 2.02637 -0.29346 -0.46376 0.17025 0.02946 0.45705 -0.45704 0.99309 -0.50316 0.30542 0.49274 -0.59650 0.51192 -0.23365 -0.07471 -0.00421 0.89686 -1.15670 0.34000 2.61523 0.07088 3.01327 -1.53689 -1.77306 0.06620 0.00061 -0.14238 0.10783 0.01212 0.00763 -0.02231 0.01155 -0.06433 -0.07011 0.04567 -0.12811 -0.00484 0.01151 -0.03101 -0.06678 0.00584 0.00402 -0.01290 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22405 0.97382 1.01206 1.08656 0.91811 1.79582 1.80269 1.78988 0.22793 0.22736 0.22821 0.83480 0.92276 0.76218 0.81124 0.94400 0.65884 0.74101 1.22740 0.97683 1.00778 1.09426 0.80025 1.79279 1.80047 1.80617 0.21060 0.20902 0.20900 0.64161 0.74598 0.80790 0.27963 0.48425 0.81342 1.13251 0.85915 0.98103 0.84007 1.32578 1.05753 1.00260 0.41406 0.18703 0.34610 1.15915 0.83112 0.82981 0.70418 0.96617 0.99245 1.16757 0.10556 0.14110 0.47369 1.15974 0.83031 0.89425 0.71837 0.99558 1.06530 0.88632 0.01926 0.10287 0.25739 1.17426 0.81419 0.78200 0.37978 0.86207 0.90300 0.87610 -0.01274 0.15607 0.23827 1.17446 0.81419 0.79176 0.18305 0.87767 0.87823 0.76000 0.05327 0.02699 0.15451 1.17424 0.81409 0.72666 0.83099 0.87342 0.94847 0.86552 0.14738 0.22643 0.16101 1.17432 0.81420 0.76294 0.57157 0.93836 0.86216 0.85973 0.18264 0.04404 0.30820 1.17439 0.81421 0.77452 0.40335 0.84933 0.95170 0.80597 0.08205 0.12387 0.21478 0.49732 0.18272 0.51745 0.23037 0.50752 0.19375 0.50697 0.20940 0.51438 0.21388 2.7732 -4.9493 -1.3694 5.8362 -66.3987 -73.1434 -72.4068 6.2230 5.9748 2.0226 4.2509 -2.4938 -1.7571 6.2230 5.9748 2.0226 106.5224 29.8935 -18.1659 19.8747 8.9122 -15.6560 2.9694 15.1126 -5.3393 -3.2509 -2675.9788 -436.7932 -159.7016 26.5288 128.0455 61.4394 7.3566 57.5103 0.8790 -521.6014 -489.1414 -104.0072 12.8900 24.2994 7.8136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58429999999993 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,4.3,5.3,7.2,9.1/rA:15ClSO1NN2C3C3CC3C3HHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s2;s5s9;s4;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.140746 0.000000 4.078962 4.834470 0.000000 3.011656 2.805076 2.371628 0.000000 5.441608 2.691574 2.985638 2.436372 0.000000 4.352080 1.866504 2.992019 1.397195 1.315655 0.000000 2.918025 4.159948 1.256825 1.395722 3.047206 2.500778 0.000000 1.901903 5.235470 2.387461 2.487536 4.557788 3.834516 1.534933 0.000000 6.641383 1.798172 5.254075 3.866231 2.369442 2.506041 4.987695 6.336485 0.000000 6.597190 2.633241 4.373438 3.607882 1.401037 2.247621 4.415908 5.900323 1.383145 0.000000 2.358476 2.844525 3.229930 1.027721 3.314641 2.084087 2.055412 2.547598 4.282960 4.317908 0.000000 2.443480 5.922883 2.707420 3.198238 5.080633 4.472955 2.165391 1.099757 6.950158 6.437722 3.298529 0.000000 2.443634 5.903877 2.700070 3.204954 5.108043 4.480811 2.165076 1.099608 6.949284 6.455489 3.304962 1.804793 0.000000 7.592615 2.523638 6.334928 4.912184 3.415285 3.576598 6.068085 7.393943 1.087233 2.233095 5.243620 8.011067 8.006229 0.000000 7.555473 3.694982 4.891921 4.544752 2.147139 3.247599 5.167998 6.692263 2.196353 1.090195 5.331333 7.167217 7.194350 2.690008 0.000000 1.9131705 0.5171314 0.4082981 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15101 LenC2= 2782 LenP2D= 9358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.66D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1235.43000796315 -1234.91704300724 0.512964955908 -1235.39024927315 -0.473206265906 -1235.68576859678 -0.295519323628 -1235.68657041977 -0.000801822995 -1235.69328613201 -0.006715712237 -1235.69437952171 -0.001093389700 -1235.69448359438 -0.000104072675 -1235.69449226970 -0.000008675312 -1235.69449468003 -0.000002410338 -1235.69452106041 -0.000026380379 -1235.69452115923 -0.000000098820 -1235.69452101980 0.000000139434 -1235.69452121196 -0.000000192157 -1235.69452121645 -0.000000004494 -1235.69452121667 -0.000000000220 -1235.69452121674 -0.000000000071 -1235.69452121674 0.000000000004 -1235.69452122 18 1.232703304581e+03 -4.231726865165e+03 1.108088321343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 983040000 MDV= 950960280 LenX= 950960280 LenY= 950943963 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09104569e+00 -1.94722164e+00 -5.38774911e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 8 7 7 6 6 6 6 6 1 1 1 1 1 -0.030168069 0.004908107 0.030882506 0.022278913 -0.071887838 -0.001427201 0.008293497 0.036491540 0.000680312 0.017525497 0.003227414 0.000706359 0.008030251 0.033404423 0.002603856 -0.083298919 -0.001697659 -0.009663345 -0.004292087 -0.020322443 -0.003673120 0.012585283 -0.012994185 -0.024367052 0.033915101 0.020826762 0.004902928 0.018719935 0.013121865 0.002710959 -0.006803018 -0.003987739 -0.000059271 -0.000568390 -0.006793470 -0.001112180 -0.003099181 0.001769136 -0.003282444 0.003443956 -0.000370084 0.000439713 0.003437229 0.004304170 0.000657976 0.083298919 0.021692539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.72814376733 -1235.72842759486 -0.000283827531 -1235.72842877388 -0.000001179024 -1235.72842742631 0.000001347570 -1235.72843097526 -0.000003548951 -1235.72851001413 -0.000079038863 -1235.72851012735 -0.000000113222 -1235.72850998945 0.000000137900 -1235.72851014700 -0.000000157555 -1235.72851014911 -0.000000002105 -1235.72851014927 -0.000000000164 -1235.72851014933 -0.000000000056 -1235.72851014932 0.000000000009 -1235.72851014930 0.000000000020 -1235.72851015 14 1.231724271131e+03 -4.205270900776e+03 1.095429647479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 983040000 MDV= 950960280 LenX= 950960280 LenY= 950943963 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= 8001 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 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 -100.721031 -88.138236 -18.770624 -14.077985 -14.021287 -10.041264 -10.018966 -9.986844 -9.951528 -9.948926 -9.199615 -7.739494 -7.025101 -7.012431 -7.011153 -5.761201 -5.757196 -5.750867 -0.986576 -0.924065 -0.876802 -0.796680 -0.749178 -0.701459 -0.665723 -0.602073 -0.574104 -0.520797 -0.480797 -0.458755 -0.454881 -0.431224 -0.404618 -0.395539 -0.389598 -0.371999 -0.355815 -0.343776 -0.298499 -0.297949 -0.279998 -0.266469 -0.252172 -0.224696 -0.216223 -0.087299 -0.060455 -0.042061 -0.037593 0.010293 0.017275 0.067525 0.087880 0.118091 0.127341 0.133419 0.153326 0.162271 0.180121 0.213317 0.234702 0.249096 0.258092 0.259187 0.274684 0.290714 0.293029 0.307805 0.339573 0.345026 0.346474 0.375816 0.378586 0.380614 0.409170 0.436393 0.482923 0.497140 0.522336 0.533010 0.556762 0.567514 0.584232 0.593569 0.604089 0.607989 0.649377 0.679722 0.706336 0.754953 0.761747 0.768098 0.783097 0.803425 0.833995 0.870011 0.888454 0.903675 0.980774 1.043099 1.052886 1.065260 1.107842 1.183174 1.246397 1.330521 1.421468 1.636179 5.066864 5.088910 5.168720 5.868308 5.888805 5.904448 7.365004 8.676188 22.340518 22.387114 22.411068 22.542208 22.605810 31.436061 31.491494 41.510786 191.617175 217.554701 137.017084 121.096016 29.117059 22.044562 22.046111 15.958168 15.956748 15.956239 15.956376 15.955468 21.398475 18.392383 20.480343 20.496456 20.498465 17.454956 17.459842 17.470884 2.451088 2.033888 2.037006 2.522522 2.177484 2.039909 2.044325 1.827005 1.593267 1.676946 1.669772 1.504786 1.076665 1.682471 1.248679 1.850510 1.722117 2.328911 1.497748 1.863602 2.207501 1.927304 2.249302 1.776811 2.071005 2.377703 1.648174 1.959842 2.592716 2.062577 1.913323 2.008279 2.434975 1.720276 1.335343 1.528768 1.421807 1.463517 1.566394 1.485359 1.921506 1.945990 1.214072 1.392026 1.235503 1.305702 1.577566 1.252126 1.502932 1.550682 1.645092 2.119773 1.899359 1.559791 2.699668 1.936622 2.271858 3.161151 2.589525 3.206019 3.102582 2.071662 2.631704 2.278542 2.838469 2.800439 2.189737 2.466267 2.354185 3.145625 2.889541 2.816614 2.595638 2.655646 2.728951 2.923089 2.949840 2.718409 2.852503 2.914501 3.222882 2.774042 2.591993 3.145969 2.676057 2.712839 2.968751 3.674808 3.855728 5.104470 13.838726 13.891710 13.875849 16.518564 16.564458 16.526148 29.759076 34.781052 57.401745 57.404513 57.401463 57.383314 57.395737 80.073684 80.070377 105.846469 495.213679 561.769912 1.231724271131D+03 PT1322.200S Mon Jan 8 17:07:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N N C C C C C H H H H H 0.035866 0.351643 -0.145878 -0.370805 0.070633 -0.173007 0.285870 -0.768206 -0.518173 -0.194179 0.319960 0.252186 0.298730 0.283625 0.271735 0.00000 -10.04126 -10.01897 -9.98684 -9.95153 -9.94893 -9.19961 -7.73949 -7.02510 -7.01243 -7.01115 -5.76120 -5.75720 -5.75087 -0.98658 -0.92406 -0.87680 -0.79668 -0.74918 -0.70146 -0.66572 -0.60207 -0.57410 -0.52080 -0.48080 -0.45875 -0.45488 -0.43122 -0.40462 -0.39554 -0.38960 -0.37200 -0.35582 -0.34378 -0.29850 -0.29795 -0.28000 -0.26647 -0.25217 -0.22470 -0.21622 -0.08730 -0.06046 -0.04206 -0.03759 0.01029 0.01728 0.06752 0.08788 0.11809 0.12734 0.13342 0.15333 0.16227 0.18012 0.21332 0.23470 0.24910 0.25809 0.25919 0.27468 0.29071 0.29303 0.30780 0.33957 0.34503 0.34647 0.37582 0.37859 0.38061 0.40917 0.43639 0.48292 0.49714 0.52234 0.53301 0.55676 0.56751 0.58423 0.59357 0.60409 0.60799 0.64938 0.67972 0.70634 0.75495 0.76175 0.76810 0.78310 0.80343 0.83400 0.87001 0.88845 0.90367 0.98077 1.04310 1.05289 1.06526 1.10784 1.18317 1.24640 1.33052 1.42147 1.63618 5.06686 5.08891 5.16872 5.86831 5.88880 5.90445 7.36500 8.67619 22.34052 22.38711 22.41107 22.54221 22.60581 31.43606 31.49149 41.51079 191.61717 217.55470 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 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 -100.72103 -88.13824 -18.77062 -14.07799 -14.02129 -10.04126 -10.01897 -9.98684 -9.95153 -9.94893 -9.19961 -7.73949 -7.02510 -7.01243 -7.01115 -5.76120 -5.75720 -5.75087 -0.98658 -0.92406 -0.87680 -0.79668 -0.74918 -0.70146 -0.66572 -0.60207 -0.57410 -0.52080 -0.48080 -0.45875 -0.45488 -0.43122 -0.40462 -0.39554 -0.38960 -0.37200 -0.35582 -0.34378 -0.29850 -0.29795 -0.28000 -0.26647 -0.25217 -0.22470 -0.21622 -0.08730 -0.06046 -0.04206 -0.03759 0.01029 0.01728 0.06752 0.08788 0.11809 0.12734 0.13342 0.15333 0.16227 0.18012 0.21332 0.23470 0.24910 0.25809 0.25919 0.27468 0.29071 0.29303 0.30780 0.33957 0.34503 0.34647 0.37582 0.37859 0.38061 0.40917 0.43639 0.48292 0.49714 0.52234 0.53301 0.55676 0.56751 0.58423 0.59357 0.60409 0.60799 0.64938 0.67972 0.70634 0.75495 0.76175 0.76810 0.78310 0.80343 0.83400 0.87001 0.88845 0.90367 0.98077 1.04310 1.05289 1.06526 1.10784 1.18317 1.24640 1.33052 1.42147 1.63618 5.06686 5.08891 5.16872 5.86831 5.88880 5.90445 7.36500 8.67619 22.34052 22.38711 22.41107 22.54221 22.60581 31.43606 31.49149 41.51079 191.61717 217.55470 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00000 0.00122 0.00017 0.00000 0.00000 0.00000 0.00000 0.00094 0.00066 0.00298 0.02903 0.00000 0.01359 -0.01530 -0.00539 0.00100 0.00156 0.00285 0.00426 0.00006 -0.00375 -0.00021 0.00583 0.00041 0.00339 0.00003 0.00001 -0.00073 -0.00039 0.00000 0.00000 -0.00033 -0.00063 0.00000 -0.00009 -0.00943 0.00229 0.00026 0.00003 0.00069 0.00563 -0.00020 0.00151 -0.00113 -0.00012 -0.00171 0.00008 0.00265 -0.00188 0.00001 -0.00179 -0.00010 -0.00186 0.00433 0.00026 0.00146 0.00463 -0.00199 0.00168 0.00133 -0.00050 0.00184 -0.00141 -0.00132 0.00175 -0.01235 -0.00341 -0.00417 -0.00008 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0.24572 -0.00160 -0.02453 0.01242 -0.08049 -0.05657 -0.04660 -0.03965 0.00438 0.00458 -0.00070 -0.04719 0.08754 -0.00539 -0.01631 -0.01188 0.00000 -0.00001 0.00000 -0.00003 -0.00028 -0.00005 -0.00031 -0.00009 -0.00029 -0.00038 -0.00008 -0.00009 -0.00002 0.00004 0.00000 -0.00001 -0.00004 0.00000 0.00174 0.01812 -0.02268 0.00737 0.00400 -0.05845 -0.05807 0.06318 -0.03512 0.11326 -0.00464 0.09160 0.00036 0.17938 -0.00844 0.05724 -0.06424 -0.02711 0.00315 0.15952 -0.00655 -0.00487 -0.00017 0.00024 -0.04103 0.03403 0.00091 -0.00041 -0.00732 -0.05841 -0.00805 -0.00726 -0.03558 0.06561 -0.02456 -0.04051 -0.00660 0.10408 -0.02095 0.00148 -0.01073 -0.00883 -0.00086 -0.02201 -0.00600 -0.05779 -0.08567 -0.00731 -0.12097 -0.06129 -0.08737 -0.01955 -0.00902 -0.00849 -0.15036 -0.05979 0.11245 0.03942 -0.06441 -0.02666 -0.08964 0.00280 -0.00154 0.02161 -0.06476 0.04743 -0.00126 -0.02035 -0.04775 0.00373 -0.02470 -0.09530 0.01046 0.01223 0.07039 0.07381 0.09182 0.08570 -0.14834 -0.06726 0.10612 0.22006 0.00450 0.25361 -0.89351 -0.00997 -1.02849 0.44340 0.48600 0.02878 0.00042 0.00391 0.00342 -0.00024 0.00479 -0.00410 0.00609 0.00613 0.02745 -0.01777 0.00302 0.00226 0.00124 0.00408 0.01386 0.00017 0.00115 0.00119 0.00004 -0.00004 -0.00007 0.00044 0.00150 0.00072 0.00318 0.00068 0.00009 0.00085 0.00109 -0.00036 0.00018 -0.00029 -0.00001 -0.00087 0.00155 0.00005 -0.00497 -0.01274 -0.00010 -0.00122 -0.00537 -0.00186 -0.00636 0.00943 -0.00180 0.01983 0.01151 0.04046 0.00010 0.11763 -0.00439 0.04797 -0.03104 -0.00279 0.00178 0.11716 -0.01099 -0.00611 -0.00022 0.00104 -0.07915 0.03640 0.00012 -0.00126 -0.02847 -0.11262 -0.01343 -0.00398 -0.02924 0.02228 -0.11179 -0.18399 -0.11357 0.99629 -0.07942 0.01546 -0.02863 -0.53134 -0.02973 0.30082 -0.06182 -0.69913 -1.11480 -0.10552 -1.62496 -0.23072 -0.41670 0.27178 0.18159 -0.50841 -1.38721 -2.09962 1.93898 -0.05653 0.22232 -0.64741 0.27184 -0.00971 0.00949 -0.22975 -0.89054 1.70960 -0.26359 -1.03826 0.22605 0.01536 -0.07193 -0.79620 -1.01030 -0.18990 0.00471 -0.52435 -0.63944 0.36967 0.01888 0.12500 -0.37698 -1.43236 0.00358 -0.63603 2.35311 -0.05292 3.12589 -1.58191 -1.68124 0.01883 -0.00116 -0.15891 0.05531 0.00054 -0.02870 0.02798 0.03582 -0.07348 -0.08790 0.04176 -0.11954 -0.00607 0.01728 -0.03646 -0.07088 0.00381 0.00928 -0.01512 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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0.72331 0.76956 0.35379 0.61651 0.77051 1.13258 0.85909 0.98382 0.85684 1.29851 1.03192 1.02890 0.41918 0.23136 0.33404 1.15913 0.83116 0.82828 0.70309 0.96189 1.04418 1.12388 0.08697 0.21064 0.38399 1.15976 0.83035 0.89155 0.72699 0.96501 1.01117 0.95046 0.02099 0.15193 0.26466 1.17447 0.81425 0.77282 0.43719 0.84366 0.85191 0.84127 -0.01318 0.17690 0.22528 1.17453 0.81422 0.79412 0.21632 0.87479 0.84045 0.76949 0.06195 0.05418 0.13537 1.17448 0.81399 0.73618 0.83714 0.92532 0.73450 0.93416 0.17808 0.10130 0.23214 1.17445 0.81421 0.76086 0.59154 0.90736 0.83702 0.85291 0.18510 0.10286 0.24977 1.17444 0.81426 0.77405 0.40520 0.83905 0.91507 0.83326 0.07861 0.13386 0.19087 0.47917 0.18326 0.50341 0.19464 0.50345 0.19450 0.50436 0.22210 0.50991 0.22493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N N C C C C C H H H H H -0.072006 0.236109 -0.176237 -0.333217 0.027141 -0.124584 0.264579 -0.667295 -0.476082 -0.158664 0.337568 0.301943 0.302050 0.273541 0.265155 0.00000 2.92564972e-01 -7.79162632e-01 4.60722790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7436 -1.9804 1.1710 2.4179 -57.8693 -78.2141 -74.4892 0.5024 2.5762 2.9417 12.3216 -8.0233 -4.2983 0.5024 2.5762 2.9417 39.4289 106.9384 -16.1421 16.5752 53.4618 -5.6979 -3.5011 30.6307 1.3882 -10.3069 -2126.4023 -723.8048 -252.5926 -219.9736 -59.8844 -178.8569 108.0985 -126.9180 118.9923 -547.2719 -435.5078 -165.9728 34.5417 -56.7333 -55.6371 0 -1235.7285101 3.16E-9 4.905E-5 9.1608,-5.9651095,-3.1956904,0.3735045,1.9153577,2.1871011 C01 [X(C5H5Cl1N2O1S1)] 0.292565 -0.7791626 0.4607228 @ 0.000011316 0.000120733 -0.000063181 0.000074672 -0.000063517 0.000058863 0.000010606 0.000050548 -0.000019771 -0.000049500 0.000002801 0.000005584 0.000012904 -0.000006553 0.000026230 -0.000058407 0.000069482 -0.000079510 0.000014423 -0.000015371 0.000009227 -0.000022218 -0.000206734 0.000082323 -0.000025629 -0.000029368 0.000012509 0.000016541 0.000006139 -0.000013326 0.000013986 0.000001136 -0.000000929 -0.000001351 0.000028736 -0.000004572 -0.000000044 0.000038857 -0.000012619 0.000004008 0.000002286 -0.000004024 -0.000001307 0.000000826 0.000003198 171.58429999999993 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,4.3,5.3,7.2,9.1/rA:15ClSO1NN2C3C3CC3C3HHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s2;s5s9;s4;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226883 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.58429999999993 0 1 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,4.3,5.3,7.2,9.1/rA:15ClSO1NN2C3C3CC3C3HHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s2;s5s9;s4;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29052.inp" -scrdir="/scratch/" chk=000226883-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 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 (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| 0.000247 0.000061 0.113078 0.041374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.866969e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.3884639082 126 284 126 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58429999999993 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,4.3,5.3,7.2,9.1/rA:15ClSO1NN2C3C3CC3C3HHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s2;s5s9;s4;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.140746 0.000000 4.078962 4.834470 0.000000 3.011657 2.805076 2.371628 0.000000 5.441609 2.691574 2.985638 2.436372 0.000000 4.352081 1.866504 2.992019 1.397195 1.315655 0.000000 2.918026 4.159948 1.256824 1.395722 3.047206 2.500778 0.000000 1.901903 5.235470 2.387461 2.487536 4.557788 3.834516 1.534933 0.000000 6.641383 1.798172 5.254074 3.866231 2.369441 2.506041 4.987695 6.336485 0.000000 6.597190 2.633241 4.373437 3.607882 1.401037 2.247621 4.415907 5.900323 1.383146 0.000000 2.358476 2.844526 3.229930 1.027721 3.314641 2.084088 2.055412 2.547597 4.282961 4.317908 0.000000 2.443479 5.922883 2.707420 3.198237 5.080633 4.472955 2.165391 1.099757 6.950157 6.437722 3.298528 0.000000 2.443634 5.903877 2.700070 3.204955 5.108044 4.480811 2.165076 1.099608 6.949285 6.455489 3.304962 1.804794 0.000000 7.592616 2.523638 6.334928 4.912185 3.415285 3.576598 6.068085 7.393943 1.087234 2.233096 5.243621 8.011067 8.006229 0.000000 7.555473 3.694982 4.891921 4.544751 2.147138 3.247599 5.167998 6.692262 2.196353 1.090195 5.331333 7.167216 7.194350 2.690008 0.000000 C5H5ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58429999999993 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,4.3,5.3,7.2,9.1/rA:15ClSO1NN2C3C3CC3C3HHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s2;s5s9;s4;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 1.9131703 0.5171314 0.4082981 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= 3081 NPrTT= 15101 LenC2= 2782 LenP2D= 9358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.66D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1235.46698568364 -1234.62862846872 0.838357214922 -1235.25118015782 -0.622551689107 -1235.71962684069 -0.468446682864 -1235.71480679422 0.004820046469 -1235.69555547588 0.019251318344 -1235.72657155173 -0.031016075859 -1235.72832655670 -0.001755004965 -1235.72837504938 -0.000048492678 -1235.72838688004 -0.000011830663 -1235.72847457002 -0.000087689984 -1235.72847432572 0.000000244309 -1235.72847454303 -0.000000217312 -1235.72847469219 -0.000000149167 -1235.72847473989 -0.000000047699 -1235.72847474124 -0.000000001351 -1235.72847474138 -0.000000000134 -1235.72847474139 -0.000000000011 -1235.72847474139 -0.000000000005 -1235.72847474 19 1.231724318444e+03 -4.205270978972e+03 1.095429721878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040853. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.59D-15 2.08D-09 XBig12= 2.92D+02 1.32D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.59D-15 2.08D-09 XBig12= 1.39D+02 2.45D+00. 45 vectors produced by pass 2 Test12= 7.59D-15 2.08D-09 XBig12= 1.15D+00 1.90D-01. 45 vectors produced by pass 3 Test12= 7.59D-15 2.08D-09 XBig12= 2.41D-03 7.81D-03. 39 vectors produced by pass 4 Test12= 7.59D-15 2.08D-09 XBig12= 5.14D-07 8.55D-05. 11 vectors produced by pass 5 Test12= 7.59D-15 2.08D-09 XBig12= 5.39D-11 1.63D-06. 2 vectors produced by pass 6 Test12= 7.59D-15 2.08D-09 XBig12= 7.98D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 232 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.927 -5.453 110.895 -0.215 -0.514 39.982 242.035 -16.598 289.757 -0.303 -1.853 58.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT343.900S Mon Jan 8 17:08:50 2018 -100.72103 -88.13823 -18.77062 -14.07799 -14.02129 -10.04126 -10.01897 -9.98684 -9.95152 -9.94892 -9.19962 -7.73949 -7.02510 -7.01243 -7.01115 -5.76120 -5.75719 -5.75086 -0.98657 -0.92406 -0.87680 -0.79668 -0.74918 -0.70146 -0.66572 -0.60207 -0.57410 -0.52080 -0.48080 -0.45875 -0.45488 -0.43122 -0.40462 -0.39554 -0.38960 -0.37200 -0.35581 -0.34377 -0.29850 -0.29795 -0.28000 -0.26647 -0.25217 -0.22469 -0.21622 -0.08730 -0.06045 -0.04207 -0.03759 0.01029 0.01728 0.06752 0.08788 0.11810 0.12734 0.13342 0.15334 0.16226 0.18011 0.21333 0.23469 0.24909 0.25807 0.25920 0.27471 0.29073 0.29304 0.30780 0.33956 0.34504 0.34649 0.37588 0.37858 0.38062 0.40917 0.43639 0.48292 0.49714 0.52233 0.53298 0.55677 0.56751 0.58418 0.59354 0.60406 0.60797 0.64936 0.67974 0.70639 0.75499 0.76177 0.76812 0.78307 0.80341 0.83400 0.87003 0.88843 0.90366 0.98078 1.04308 1.05287 1.06525 1.10784 1.18316 1.24641 1.33054 1.42145 1.63619 5.06684 5.08889 5.16870 5.86831 5.88879 5.90446 7.36498 8.67619 22.34052 22.38712 22.41107 22.54221 22.60582 31.43606 31.49149 41.51079 191.61718 217.55470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N N C C C C C H H H H H -0.072009 0.236144 -0.176217 -0.333228 0.027139 -0.124527 0.264522 -0.667291 -0.476117 -0.158671 0.337573 0.301943 0.302049 0.273521 0.265171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S O N N C C C C C -0.072009 0.236144 -0.176217 0.004345 0.027139 -0.124527 0.264522 -0.063300 -0.202597 0.106500 0.00000 1.83445893e-01 -9.33326989e-01 -9.92013616e-03 1.42926905e+02 -5.45328002e+00 1.10894669e+02 -2.14602339e-01 -5.13903689e-01 3.99816530e+01 -8.3876 -5.9882 -0.0020 -0.0006 0.0020 3.7931 5.4618 59.2656 88.2717 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 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 3.4437 59.2555 88.2682 94.5433 192.0726 270.5337 275.4765 375.9977 465.8967 494.7556 543.6565 558.4527 599.1553 670.0957 682.0191 699.0806 725.1491 799.9508 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