Gaussian 09 GINC-KIMIK2021 CBGUSER 000224468 EM64L-G09RevD.01 2-Dec-2017 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 172.97629999999998 0 1 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19ClClO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22504.inp" -scrdir="/scratch/" chk=000224468.chk nprocshared=4 mem=7GB #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 000224468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 9 9 8 8 10 9 10 19 6 7 11 12 8 13 14 9 15 16 10 17 18 1.7774 1.78 1.2182 1.4781 1.3865 1.0223 1.5311 1.5302 1.1099 1.1111 1.5228 1.1152 1.1132 1.5353 1.1087 1.1091 1.5448 1.1141 1.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 1 1 1 2 2 6 4 4 4 7 7 17 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 19 19 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 2 6 10 6 10 10 7 17 18 17 18 18 4 8 8 126.6334 116.6466 116.3096 114.0431 110.2205 108.1525 110.061 108.9571 104.9846 115.2948 108.1139 110.1827 109.051 108.5271 105.1894 112.5527 110.2942 109.1657 110.2393 108.9418 105.3812 105.4825 111.6673 109.0079 108.1076 107.049 114.9892 112.2241 107.8323 109.9155 109.9149 110.6689 106.0604 118.9045 121.4307 119.6643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 10 19 19 19 9 9 19 19 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 2 2 6 6 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 17 18 7 17 18 3 8 3 8 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 2 10 1 2 10 1 2 10 4 17 18 4 17 18 4 17 18 3 4 3 4 3 4 -57.9286 -179.1244 65.684 114.4055 -6.7902 -121.9818 174.3164 -5.9386 1.9596 -178.2953 64.9445 -172.7494 -58.2962 -59.4302 62.8758 177.3291 -173.6813 -51.3752 63.078 -70.7272 52.8427 168.1781 53.7329 177.3028 -67.3618 168.3454 -68.0847 47.2507 50.3019 165.904 -74.5757 -71.501 44.1011 163.6214 174.4154 -69.9825 49.5378 81.8622 -158.1462 -41.328 -41.7382 78.2534 -164.9284 -156.9152 -36.9237 79.8946 116.5851 -63.1533 2.947 -176.7914 -117.1585 63.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3741 NPrTT= 18001 LenC2= 3550 LenP2D= 12097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.16D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00512 0.00661 0.00956 0.01241 0.02325 0.02752 0.03860 0.04114 0.04605 0.04710 0.04907 0.05103 0.05538 0.05866 0.07618 0.08441 0.08518 0.08945 0.09274 0.09460 0.09739 0.11803 0.12544 0.13813 0.15311 0.16344 0.16476 0.19632 0.20299 0.22784 0.24649 0.25219 0.27317 0.28459 0.28885 0.29284 0.30147 0.31418 0.32079 0.32247 0.32260 0.32427 0.32555 0.32722 0.32790 0.33114 0.34333 0.44171 0.48501 0.95071 RFO step: Lambda=-8.65420591D-07. 1 2 3 0.00124829 0.00000175 0.00000000 0.00000492 0.00000477 0.00000477 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.62125 3.53406 2.38563 2.79421 2.61278 1.93450 2.92292 2.91437 2.09119 2.09202 2.90905 2.08745 2.09583 2.91695 2.09317 2.09335 2.95334 2.08672 2.09152 2.28448 2.04572 1.95199 2.02709 1.89747 1.86149 1.90780 1.90202 1.86071 2.05412 1.88992 1.92680 1.86691 1.85294 1.86394 1.98162 1.93168 1.89040 1.90431 1.88410 1.86766 1.85564 1.91920 1.87900 1.87145 1.88600 2.04379 1.98738 1.85150 1.92235 1.90749 1.91573 1.87518 2.10889 2.12760 2.04642 -1.07600 3.10869 1.08454 2.11823 0.01972 -2.00443 -3.12664 0.04006 -0.03547 3.13123 1.07400 -3.09095 -1.05613 -1.08541 1.03281 3.06764 -3.08570 -0.96747 1.06735 -1.11185 1.03661 3.07893 1.04220 -3.09252 -1.05020 3.06949 -1.06523 0.97709 0.89298 2.90343 -1.25828 -1.23708 0.77337 2.89484 3.06053 -1.21221 0.90926 1.32159 -2.89489 -0.84253 -0.84183 1.22488 -3.00594 -2.86562 -0.79891 1.25345 1.97014 -1.19684 -0.02748 3.08872 -2.14136 0.97485 0.00004 0.00011 0.00031 0.00000 -0.00013 0.00015 -0.00004 0.00006 -0.00001 -0.00003 0.00019 -0.00003 0.00000 0.00013 0.00000 -0.00007 0.00026 -0.00002 -0.00002 0.00014 0.00001 -0.00015 -0.00003 0.00002 -0.00005 -0.00002 0.00007 0.00001 0.00003 0.00003 0.00003 -0.00007 -0.00006 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00007 0.00003 -0.00006 0.00009 0.00007 -0.00006 -0.00003 0.00002 -0.00003 0.00002 0.00015 0.00002 -0.00017 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00006 0.00002 0.00002 -0.00002 0.00006 0.00002 -0.00002 0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00005 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00002 -0.00008 0.00085 -0.00002 0.00011 -0.00006 -0.00017 0.00004 -0.00007 -0.00013 0.00004 -0.00005 -0.00020 -0.00005 0.00004 -0.00017 0.00008 -0.00007 -0.00009 -0.00002 0.00001 0.00022 0.00000 -0.00032 -0.00004 0.00004 -0.00020 0.00010 -0.00008 0.00021 0.00006 -0.00002 0.00014 -0.00018 -0.00016 0.00016 -0.00011 0.00022 -0.00016 0.00008 -0.00025 0.00021 -0.00020 -0.00025 -0.00047 0.00000 0.00026 0.00060 0.00001 -0.00010 0.00010 -0.00021 0.00002 0.00018 -0.00005 0.00014 -0.00019 -0.00154 -0.00121 -0.00142 0.00134 0.00166 0.00145 0.00174 0.00274 -0.00102 -0.00002 0.00037 0.00016 0.00043 0.00024 0.00002 0.00029 0.00008 -0.00013 0.00013 0.00006 0.00026 0.00054 0.00016 0.00036 0.00065 0.00042 0.00062 0.00090 -0.00011 -0.00048 0.00027 0.00002 -0.00034 0.00041 -0.00001 -0.00038 0.00037 -0.00025 -0.00051 -0.00040 -0.00052 -0.00079 -0.00068 -0.00068 -0.00095 -0.00084 -0.00076 -0.00177 -0.00041 -0.00143 -0.00104 -0.00205 0.00000 -0.00003 0.00014 0.00005 0.00001 0.00029 -0.00006 0.00026 -0.00010 -0.00003 0.00070 -0.00001 -0.00001 0.00051 -0.00012 -0.00009 0.00069 0.00001 -0.00003 0.00035 0.00002 -0.00045 -0.00019 -0.00008 -0.00021 -0.00038 0.00076 0.00014 0.00038 0.00024 -0.00004 -0.00048 -0.00041 0.00029 -0.00020 -0.00029 0.00046 -0.00021 0.00016 0.00012 0.00059 -0.00004 -0.00066 0.00043 -0.00044 0.00018 0.00036 -0.00020 -0.00037 0.00049 -0.00024 -0.00004 0.00048 -0.00021 -0.00029 -0.00150 -0.00218 -0.00184 0.00056 -0.00012 0.00023 0.00183 0.00258 -0.00014 0.00061 0.00081 0.00063 0.00110 0.00152 0.00135 0.00182 0.00150 0.00133 0.00180 0.00039 -0.00025 0.00000 -0.00017 -0.00082 -0.00056 0.00020 -0.00044 -0.00019 -0.00091 0.00000 -0.00011 -0.00110 -0.00019 -0.00031 -0.00103 -0.00012 -0.00023 -0.00050 -0.00019 -0.00010 0.00017 0.00048 0.00058 0.00006 0.00037 0.00047 -0.00092 -0.00167 -0.00105 -0.00180 -0.00139 -0.00214 0.00085 -0.00005 0.00025 -0.00001 -0.00016 0.00033 -0.00013 0.00013 -0.00006 -0.00007 0.00050 -0.00006 0.00003 0.00034 -0.00004 -0.00016 0.00060 -0.00001 -0.00002 0.00056 0.00002 -0.00078 -0.00023 -0.00004 -0.00041 -0.00029 0.00067 0.00035 0.00044 0.00022 0.00011 -0.00066 -0.00057 0.00046 -0.00031 -0.00007 0.00031 -0.00013 -0.00009 0.00033 0.00038 -0.00029 -0.00113 0.00043 -0.00018 0.00079 0.00037 -0.00030 -0.00027 0.00027 -0.00022 0.00014 0.00045 -0.00004 -0.00046 -0.00304 -0.00340 -0.00327 0.00190 0.00155 0.00168 0.00356 0.00531 -0.00116 0.00059 0.00118 0.00079 0.00153 0.00176 0.00137 0.00211 0.00159 0.00120 0.00194 0.00045 0.00000 0.00054 -0.00001 -0.00046 0.00008 0.00062 0.00018 0.00072 -0.00102 -0.00048 0.00016 -0.00108 -0.00053 0.00010 -0.00104 -0.00050 0.00014 -0.00075 -0.00070 -0.00050 -0.00035 -0.00030 -0.00010 -0.00062 -0.00058 -0.00037 -0.00167 -0.00344 -0.00146 -0.00323 -0.00243 -0.00419 3.62210 3.53402 2.38588 2.79420 2.61262 1.93484 2.92279 2.91451 2.09113 2.09195 2.90954 2.08739 2.09586 2.91729 2.09312 2.09320 2.95393 2.08671 2.09150 2.28503 2.04574 1.95121 2.02686 1.89743 1.86108 1.90752 1.90269 1.86105 2.05456 1.89014 1.92690 1.86625 1.85237 1.86440 1.98132 1.93161 1.89070 1.90419 1.88401 1.86799 1.85602 1.91892 1.87787 1.87188 1.88581 2.04458 1.98776 1.85119 1.92208 1.90776 1.91551 1.87532 2.10934 2.12756 2.04596 -1.07904 3.10529 1.08127 2.12013 0.02127 -2.00274 -3.12308 0.04537 -0.03663 3.13182 1.07519 -3.09016 -1.05460 -1.08365 1.03419 3.06975 -3.08411 -0.96627 1.06929 -1.11141 1.03662 3.07947 1.04219 -3.09297 -1.05012 3.07011 -1.06505 0.97781 0.89196 2.90295 -1.25812 -1.23816 0.77284 2.89494 3.05949 -1.21270 0.90940 1.32083 -2.89560 -0.84303 -0.84218 1.22458 -3.00604 -2.86625 -0.79949 1.25308 1.96847 -1.20028 -0.02895 3.08549 -2.14378 0.97066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000067 0.007343 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108102e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 9 9 8 8 10 9 10 19 6 7 11 12 8 13 14 9 15 16 10 17 18 1.9163 1.8701 1.2624 1.4786 1.3826 1.0237 1.5467 1.5422 1.1066 1.1071 1.5394 1.1046 1.1091 1.5436 1.1077 1.1078 1.5628 1.1042 1.1068 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 9 9 10 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 1 1 1 2 2 6 4 4 4 7 7 17 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 19 19 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 2 6 10 6 10 10 7 17 18 17 18 18 4 8 8 130.8908 117.211 111.8408 116.1436 108.7169 106.6557 109.309 108.9778 106.6106 117.6927 108.2842 110.3974 106.9661 106.1654 106.7961 113.5387 110.677 108.3117 109.1092 107.9511 107.0089 106.3202 109.9622 107.6587 107.2263 108.0597 117.1004 113.8687 106.0829 110.1426 109.291 109.7631 107.4399 120.8304 121.9024 117.251 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 10 19 19 19 9 9 19 19 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 2 2 6 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 17 18 7 17 18 3 8 3 8 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 2 10 1 2 10 1 2 10 4 17 18 4 17 18 4 17 18 3 4 3 4 3 -61.65 178.1147 62.1394 121.3654 1.1301 -114.8452 -179.1432 2.295 -2.0321 179.406 61.5359 -177.0985 -60.5117 -62.1896 59.1759 175.7627 -176.7976 -55.4321 61.1547 -63.7044 59.3936 176.4096 59.7137 -177.1882 -60.1722 175.869 -61.033 55.9831 51.1639 166.3543 -72.0944 -70.8796 44.3108 165.8621 175.3553 -69.4543 52.097 75.7213 -165.865 -48.2733 -48.2331 70.1806 -172.2277 -164.1881 -45.7744 71.8173 112.8807 -68.5739 -1.5747 176.9706 -122.6907 -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 = 0.0001|-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 0 172.97629999999998 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19ClClO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.831341 0.000000 3.616600 2.782722 0.000000 3.215980 4.002491 2.244863 0.000000 3.122676 4.095796 4.419506 3.242075 0.000000 2.734384 2.678073 3.502381 3.180221 1.531106 0.000000 3.784919 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-0.33620 -0.53153 -1.23804 -1.44180 -0.75141 0.10323 0.70155 -0.00095 -0.48183 -0.31743 0.03283 -0.25776 -0.00631 -0.14374 -0.51624 0.17738 0.33073 -0.33888 0.01094 0.82217 -0.17874 0.01650 0.00020 0.01537 0.04424 -0.01275 0.00983 -0.06720 -0.12344 -0.03356 0.00747 -0.04183 -0.03791 0.03260 0.02703 0.01310 -0.00580 -0.01304 -0.02606 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22402 0.97438 1.01093 1.08495 0.92061 1.80311 1.80236 1.78308 0.22700 0.22711 0.22895 0.93094 0.92136 0.67343 0.92863 0.92826 0.49623 0.74384 1.22401 0.97456 1.01058 1.08991 0.90994 1.78436 1.80203 1.80190 0.22889 0.22702 0.22714 0.68939 0.91904 0.91562 0.52309 0.89597 0.89357 1.13245 0.85922 0.97372 0.83249 1.15201 1.22881 1.02688 0.29632 0.35561 0.33763 1.15916 0.83118 0.82545 0.69126 0.97077 0.98193 1.15951 0.10091 0.18086 0.41793 1.17427 0.81424 0.72288 0.61866 0.85664 0.88515 0.92549 0.08332 0.11804 0.20553 1.17429 0.81420 0.72381 0.59842 0.86791 0.90251 0.89395 0.03909 0.16895 0.13746 1.17428 0.81425 0.72635 0.60904 0.90807 0.86668 0.89299 0.17289 0.04597 0.15159 1.17452 0.81368 0.71530 0.89880 0.82186 0.92789 0.78070 0.16721 0.23653 0.11493 1.17432 0.81428 0.73007 0.63857 0.80616 0.90815 0.91607 0.11176 0.16567 0.15708 1.17446 0.81410 0.78915 0.15923 0.84815 0.88948 0.77572 0.04342 0.06948 0.14169 0.50937 0.26393 0.51235 0.26664 0.50515 0.23771 0.50571 0.25768 0.51084 0.27427 0.51284 0.27747 0.51221 0.26716 0.50712 0.25633 0.49115 0.18254 5.5360 0.6119 -0.1068 5.5707 -76.5248 -70.5247 -74.2424 -5.1768 -1.3499 -3.2931 -2.7608 3.2392 -0.4784 -5.1768 -1.3499 -3.2931 62.0692 -49.8985 -25.2593 30.9714 -9.9298 -3.4064 18.0771 -11.4620 -7.7067 3.3785 -1143.7776 -614.6410 -405.7795 43.0844 -2.0683 36.6182 -27.7181 -3.1868 -16.3368 -310.5351 -268.3829 -186.3557 -18.9735 -7.0560 20.9544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97629999999998 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19ClClO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.030456 0.000000 3.729342 2.897410 0.000000 3.304280 4.091632 2.300966 0.000000 3.241651 4.210551 4.573116 3.238817 0.000000 2.838327 2.751791 3.633926 3.145106 1.546741 0.000000 3.895420 5.026400 4.436292 2.533003 1.542219 2.621638 0.000000 1.916281 1.870144 2.474164 2.516536 2.641071 1.539402 3.260264 0.000000 3.382527 4.912122 3.719280 1.478633 2.581185 3.202562 1.543582 3.078584 0.000000 2.816301 2.784250 1.262420 1.382626 3.385495 2.646543 3.276249 1.562840 2.602808 0.000000 2.798393 4.475407 5.049622 3.660616 1.106608 2.171518 2.175238 2.910909 2.824215 3.816979 0.000000 4.217444 4.867815 5.465560 4.218798 1.107051 2.144654 2.171277 3.538817 3.521029 4.346511 1.774981 0.000000 3.073078 2.727839 4.412151 4.186648 2.164412 1.104630 3.540719 2.140650 4.194176 3.539297 2.475343 2.418553 0.000000 3.803344 2.959647 3.544353 3.324325 2.195039 1.109067 2.899530 2.133178 3.607295 2.793511 3.096591 2.491348 1.777152 0.000000 4.668294 5.206091 4.375976 2.703889 2.193561 2.893814 1.107657 3.616454 2.174625 3.401062 3.100502 2.525568 3.867420 2.732053 0.000000 4.611174 6.053095 5.494058 3.442073 2.163118 3.544396 1.107756 4.270763 2.159577 4.326631 2.488858 2.456389 4.320240 3.870190 1.780977 0.000000 4.371697 5.930306 4.361117 2.076142 3.509342 4.253204 2.174447 4.134662 1.104247 3.416015 3.745356 4.317385 5.262705 4.540288 2.568935 2.392965 0.000000 2.767381 4.948646 4.122097 2.130359 2.746530 3.412826 2.182418 3.123451 1.106783 2.966735 2.538934 3.755792 4.229410 4.098431 3.088848 2.571881 1.782388 0.000000 4.181475 4.782125 2.414438 1.023695 4.192529 4.096125 3.281902 3.408722 2.149096 2.003182 4.646042 5.118552 5.148984 4.121106 3.251806 4.081750 2.257757 2.849992 0.000000 1.2952093 0.8140919 0.7138125 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18001 LenC2= 3537 LenP2D= 12000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.17D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1283.25013054749 -1282.77473159392 0.475398953569 -1283.35184787068 -0.577116276767 -1283.42554306816 -0.073695197474 -1283.46279250844 -0.037249440288 -1283.48300378913 -0.020211280687 -1283.48512546285 -0.002121673719 -1283.48524044579 -0.000114982937 -1283.48524494330 -0.000004497510 -1283.48524559839 -0.000000655092 -1283.48535065709 -0.000105058696 -1283.48535097814 -0.000000321054 -1283.48535058792 0.000000390216 -1283.48535103959 -0.000000451671 -1283.48535105109 -0.000000011495 -1283.48535105128 -0.000000000186 -1283.48535105130 -0.000000000022 -1283.48535105130 -0.000000000003 -1283.48535105 18 1.279728146794e+03 -4.568344729040e+03 1.238231158400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17801728e+00 2.40758907e-01 -4.20054597e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009045060 0.008307668 0.051331513 -0.039733680 0.012356680 -0.016930777 -0.052504708 -0.033303394 -0.027504444 0.013078621 0.012459956 0.006944290 0.009780019 0.008946357 -0.002848276 0.004412538 0.015336158 -0.008790253 0.011610337 0.000683611 0.000028948 0.014940899 -0.007863175 -0.023560206 0.004099857 -0.008437742 0.006058163 0.043193879 0.001412664 0.016759997 -0.001089397 -0.001735737 -0.001674574 -0.002755783 -0.001644727 -0.000828392 -0.000828841 -0.006364168 0.002656351 -0.000662039 -0.001583150 0.003706024 -0.001315389 -0.001447158 0.001171051 -0.000908500 0.000780041 0.002125877 -0.005469687 0.002335105 -0.002437002 0.001705898 -0.001193892 -0.005423839 -0.006599084 0.000954904 -0.000784450 0.052504708 0.015548112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1283.50189341217 -1283.50205593792 -0.000162525745 -1283.50205489090 0.000001047021 -1283.50205685314 -0.000001962247 -1283.50197024136 0.000086611790 -1283.50196919706 0.000001044299 -1283.50197070521 -0.000001508154 -1283.50197075621 -0.000000051004 -1283.50197089639 -0.000000140179 -1283.50197089757 -0.000000001179 -1283.50197089767 -0.000000000099 -1283.50197089768 -0.000000000009 -1283.50197089766 0.000000000018 -1283.50197090 13 1.279131281175e+03 -4.527070509005e+03 1.217996683230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -100.706644 -100.700359 -18.748547 -14.041931 -10.036561 -10.023447 -9.955104 -9.932376 -9.918671 -9.918240 -9.185342 -9.179202 -7.011170 -7.005702 -6.997602 -6.997242 -6.991260 -6.990430 -0.966187 -0.860371 -0.819175 -0.742618 -0.741584 -0.697677 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-0.04844 -0.09758 0.42235 -0.20828 0.12778 0.41944 -0.27878 -0.19642 0.19692 -0.44348 -0.24771 -0.48495 -0.39191 0.11370 0.34793 -0.25039 -0.12964 -0.72527 -0.07795 0.38747 -0.44578 0.08824 0.00233 0.00059 -0.01427 -0.00354 0.01207 -0.00093 0.01277 0.00283 -0.00059 -0.01047 0.00225 0.00751 0.00294 0.00529 -0.01143 0.00117 0.00243 0.00032 -0.00001 0.00007 -0.00008 0.00010 0.00173 -0.00007 -0.00008 0.00047 -0.00014 0.00063 -0.00021 0.00190 -0.00024 0.00031 -0.00039 0.00015 0.00006 -0.00015 0.01727 -0.00534 -0.01889 0.00244 0.00085 0.00382 0.02733 -0.04043 0.03919 -0.07595 -0.02044 -0.03007 -0.06960 -0.03167 0.04642 0.01203 0.03878 -0.04639 -0.02240 -0.06460 -0.04492 -0.01442 -0.01968 -0.05352 0.01500 0.03839 0.00500 -0.00589 -0.01512 -0.03994 -0.22813 0.10177 1.50560 -0.13044 -0.04037 -0.08467 -0.25217 -0.00580 1.00684 0.09661 -0.31391 0.20407 -0.36301 0.41406 -0.48504 0.49154 -0.19123 -0.03083 -0.26210 -0.19126 0.22217 -0.52050 0.04739 -0.01871 -0.67417 -0.12454 0.29536 -0.60875 -0.17419 -0.27403 -0.14153 -0.43129 0.38375 0.21193 -0.17689 -0.04777 0.03530 0.01768 0.23642 -0.16923 0.46808 -0.44020 0.63399 0.40282 -0.50411 1.54983 -0.57884 0.15207 -0.30692 1.00341 -0.44441 -1.69704 0.06256 0.55634 -0.22077 0.58394 -0.57589 -0.12949 0.09184 0.02016 -0.12121 -0.26868 0.17470 0.40291 0.32059 0.17433 0.70952 -0.20639 -0.03721 0.00164 0.05448 0.00768 0.00262 0.00887 -0.05663 -0.12231 -0.04471 0.02789 -0.05421 -0.02945 0.02457 0.03852 0.00060 -0.01030 -0.00948 -0.02607 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97462 1.01142 1.08631 0.92689 1.80253 1.80201 1.78232 0.22747 0.22759 0.22965 0.91870 0.91145 0.65528 0.95703 0.95548 0.56401 0.74386 1.22398 0.97476 1.01090 1.09299 0.91468 1.78430 1.80162 1.80096 0.22920 0.22729 0.22751 0.68422 0.91079 0.90019 0.58086 0.91197 0.90436 1.13255 0.85915 0.97784 0.85490 1.13043 1.21303 1.02545 0.30875 0.36349 0.35926 1.15917 0.83118 0.82644 0.69255 0.96771 0.98599 1.15585 0.08234 0.19104 0.42538 1.17429 0.81425 0.72378 0.62429 0.84601 0.88380 0.92986 0.08116 0.11960 0.19793 1.17430 0.81421 0.72600 0.60811 0.86262 0.90529 0.89220 0.04356 0.15987 0.14284 1.17430 0.81427 0.72613 0.61485 0.90117 0.86103 0.89899 0.15267 0.04661 0.16003 1.17483 0.81362 0.72502 0.90046 0.78012 0.90300 0.71401 0.14896 0.17840 0.14589 1.17432 0.81429 0.73203 0.63410 0.79546 0.91630 0.92135 0.09809 0.14815 0.17094 1.17454 0.81415 0.78914 0.19691 0.84289 0.87579 0.76185 0.03724 0.07252 0.15240 0.51035 0.26460 0.51317 0.26664 0.50815 0.23270 0.50635 0.25848 0.51137 0.27779 0.51246 0.27925 0.51562 0.26622 0.50974 0.24906 0.49104 0.17869 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N C C C C C C H H H H H H H H H -0.000625 0.075556 -0.224832 -0.317641 -0.394981 -0.328992 -0.350041 -0.484313 -0.405035 0.282577 0.225055 0.220191 0.259152 0.235177 0.210840 0.208292 0.218160 0.241197 0.330261 0.00000 2.36319581e+00 2.23235759e-01 -1.60460142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0066 0.5674 -0.4078 6.0472 -77.0216 -70.6762 -74.6203 -5.4743 -0.7588 -3.7210 -2.9156 3.4299 -0.5142 -5.4743 -0.7588 -3.7210 70.7300 -50.2383 -27.7041 34.1730 -8.7223 -4.3558 19.9882 -12.6618 -8.0266 3.2323 -1213.7095 -641.1182 -435.7698 40.7172 -1.6521 35.2669 -29.9658 -4.4870 -17.5902 -328.7923 -283.7241 -194.7674 -19.4051 -7.5387 22.5797 0 -1283.5019709 2.443E-9 1.314E-4 -2.1676957,2.5500222,-0.3823265,-4.0699902,-0.564182,-2.7665096 C01 [X(C6H9Cl2N1O1)] 2.3631958 0.2232358 -0.1604601 @ 0.000054707 -0.000017473 0.000038687 -0.000099201 0.000011136 -0.000056635 -0.000265772 -0.000107967 -0.000144244 0.000063785 0.000426606 0.000021684 0.000044996 0.000100588 -0.000031808 0.000326319 0.000238835 -0.000116112 0.000217022 0.000061460 -0.000036540 -0.000080211 0.000225762 -0.000029623 -0.000008016 -0.000091480 0.000047109 0.000189971 -0.000429250 0.000268429 0.000003235 -0.000055971 0.000005194 -0.000086954 -0.000002537 -0.000018610 -0.000035213 -0.000049118 0.000047916 -0.000030743 -0.000092732 0.000022678 -0.000032682 -0.000023913 0.000005719 -0.000070594 -0.000035591 0.000020888 -0.000069300 -0.000031947 0.000009111 -0.000024513 0.000016454 -0.000023219 -0.000096836 -0.000142861 -0.000030625 172.97629999999998 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19ClClO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000224468 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.97629999999998 0 1 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19ClClO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4395.inp" -scrdir="/scratch/" chk=000224468-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 000224468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 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 (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| 0.000439 0.000140 0.020853 0.006746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.921620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.4405475031 134 300 134 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97629999999998 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19ClClO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.030457 0.000000 3.729342 2.897410 0.000000 3.304280 4.091631 2.300966 0.000000 3.241650 4.210551 4.573116 3.238817 0.000000 2.838328 2.751791 3.633926 3.145106 1.546741 0.000000 3.895420 5.026400 4.436293 2.533003 1.542220 2.621638 0.000000 1.916281 1.870145 2.474163 2.516536 2.641071 1.539402 3.260264 0.000000 3.382527 4.912122 3.719280 1.478633 2.581185 3.202562 1.543582 3.078584 0.000000 2.816301 2.784250 1.262420 1.382625 3.385495 2.646544 3.276249 1.562840 2.602808 0.000000 2.798393 4.475407 5.049622 3.660616 1.106608 2.171518 2.175238 2.910909 2.824215 3.816979 0.000000 4.217445 4.867816 5.465560 4.218799 1.107052 2.144654 2.171278 3.538818 3.521030 4.346512 1.774981 0.000000 3.073078 2.727839 4.412151 4.186647 2.164412 1.104630 3.540719 2.140650 4.194176 3.539296 2.475342 2.418553 0.000000 3.803344 2.959647 3.544353 3.324325 2.195039 1.109066 2.899530 2.133178 3.607295 2.793511 3.096590 2.491348 1.777151 0.000000 4.668294 5.206091 4.375976 2.703889 2.193562 2.893814 1.107657 3.616454 2.174626 3.401062 3.100502 2.525568 3.867420 2.732053 0.000000 4.611174 6.053094 5.494057 3.442073 2.163118 3.544396 1.107755 4.270763 2.159577 4.326631 2.488858 2.456389 4.320240 3.870190 1.780976 0.000000 4.371697 5.930306 4.361118 2.076142 3.509342 4.253204 2.174447 4.134662 1.104247 3.416015 3.745356 4.317385 5.262704 4.540288 2.568935 2.392965 0.000000 2.767381 4.948646 4.122097 2.130358 2.746529 3.412827 2.182418 3.123451 1.106783 2.966735 2.538934 3.755792 4.229410 4.098431 3.088848 2.571881 1.782387 0.000000 4.181475 4.782125 2.414438 1.023695 4.192529 4.096125 3.281901 3.408721 2.149095 2.003181 4.646042 5.118552 5.148983 4.121105 3.251806 4.081749 2.257757 2.849991 0.000000 C6H9Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97629999999998 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19ClClO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.2952091 0.8140919 0.7138124 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= 3741 NPrTT= 18001 LenC2= 3537 LenP2D= 12000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.17D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1283.26750681637 -1282.61857042820 0.648936388165 -1283.24994818487 -0.631377756669 -1283.49128302457 -0.241334839704 -1283.49791262992 -0.006629605342 -1283.50093760886 -0.003024978945 -1283.50156765902 -0.000630050160 -1283.50187499165 -0.000307332630 -1283.50196490245 -0.000089910799 -1283.50197048187 -0.000005579422 -1283.50197121912 -0.000000737253 -1283.50201146559 -0.000040246469 -1283.50201176113 -0.000000295542 -1283.50201173722 0.000000023914 -1283.50201177001 -0.000000032792 -1283.50201177732 -0.000000007303 -1283.50201177750 -0.000000000183 -1283.50201177750 0.000000000001 -1283.50201177751 -0.000000000013 -1283.50201178 19 1.279131214866e+03 -4.527069943771e+03 1.217996169625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146391. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.82D-15 1.67D-09 XBig12= 1.57D+02 5.55D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.82D-15 1.67D-09 XBig12= 7.55D+01 2.09D+00. 57 vectors produced by pass 2 Test12= 6.82D-15 1.67D-09 XBig12= 2.91D-01 8.66D-02. 57 vectors produced by pass 3 Test12= 6.82D-15 1.67D-09 XBig12= 3.36D-04 2.21D-03. 36 vectors produced by pass 4 Test12= 6.82D-15 1.67D-09 XBig12= 4.83D-08 1.90D-05. 3 vectors produced by pass 5 Test12= 6.82D-15 1.67D-09 XBig12= 7.33D-12 5.12D-07. 1 vectors produced by pass 6 Test12= 6.82D-15 1.67D-09 XBig12= 1.20D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.822 4.649 82.789 -6.849 -2.991 78.438 193.447 21.950 138.373 -25.119 -21.091 143.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT529.200S Sat Dec 2 09:36:27 2017 -100.70664 -100.70038 -18.74855 -14.04195 -10.03656 -10.02346 -9.95511 -9.93237 -9.91867 -9.91824 -9.18534 -9.17922 -7.01117 -7.00572 -6.99760 -6.99724 -6.99128 -6.99045 -0.96619 -0.86038 -0.81918 -0.74262 -0.74159 -0.69768 -0.63045 -0.61758 -0.54426 -0.51403 -0.47569 -0.45878 -0.43010 -0.41750 -0.40949 -0.39161 -0.38949 -0.36556 -0.34803 -0.34423 -0.32320 -0.31204 -0.31126 -0.28315 -0.27597 -0.26132 -0.25744 -0.22752 -0.21718 -0.08343 -0.04648 -0.01002 0.05144 0.07902 0.08914 0.09939 0.10785 0.11091 0.12043 0.13401 0.14402 0.15278 0.16859 0.17576 0.19972 0.20481 0.22331 0.23217 0.25732 0.26169 0.28860 0.29361 0.30318 0.31691 0.33461 0.33841 0.35461 0.36318 0.39930 0.40258 0.42128 0.43571 0.44835 0.46089 0.48990 0.49891 0.55690 0.59177 0.61608 0.63043 0.64957 0.67762 0.70654 0.71401 0.71879 0.75033 0.76748 0.82531 0.83945 0.85927 0.86505 0.87749 0.92265 0.94001 0.97730 1.00780 1.03964 1.07866 1.09071 1.10562 1.11675 1.12780 1.14195 1.18555 1.34550 1.37429 1.42864 1.65337 5.88304 5.90204 5.91091 5.92241 5.92998 5.93608 8.68190 8.74381 22.37567 22.48100 22.52554 22.56800 22.63443 22.64627 31.46124 41.53749 217.56237 217.62629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N C C C C C C H H H H H H H H H -0.000700 0.075534 -0.224829 -0.317588 -0.394889 -0.329009 -0.350068 -0.484073 -0.405117 0.282421 0.225026 0.220178 0.259144 0.235149 0.210856 0.208274 0.218178 0.241238 0.330276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O N C C C C C C -0.000700 0.075534 -0.224829 0.012688 0.050315 0.165284 0.069061 -0.484073 0.054299 0.282421 0.00000 -2.26111902e+00 -6.48942610e-01 -3.55918033e-01 1.08821692e+02 4.64920955e+00 8.27889870e+01 -6.84923752e+00 -2.99078629e+00 7.84375880e+01 -15.2539 -11.6441 -0.0012 0.0018 0.0020 12.1722 75.1121 126.9676 161.4222 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 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 75.0785 126.9547 161.4148 194.2479 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