Gaussian 09 GINC-KIMIK2078 CBGUSER 000269109 EM64L-G09RevD.01 28-Feb-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 211.00439999999992 0 1 AuxInfo=1/0/N:12,8,10,11,13,7,6,9,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:19ClClONN2C3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s4;s6;s6;s1s5s7;s7;s3s4;s8;s2s10s12;s8;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10258.inp" -scrdir="/scratch/" chk=000269109.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 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 R20 1 2 3 3 4 4 4 5 6 6 7 7 8 8 10 10 11 11 12 12 9 13 11 19 5 6 11 9 7 8 9 10 12 14 13 15 16 17 13 18 1.6849 1.7245 1.4152 0.9858 1.3736 1.4109 1.4798 1.3525 1.4358 1.4114 1.4458 1.4051 1.3812 1.0878 1.3827 1.0903 1.1142 1.1134 1.422 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 4 4 4 7 6 6 9 6 6 12 1 1 5 7 7 13 3 3 3 4 4 16 8 8 13 2 2 10 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 19 6 11 11 9 7 8 8 9 10 10 12 14 14 5 7 7 13 15 15 4 16 17 16 17 17 13 18 18 10 12 12 111.8414 111.0907 120.0245 128.5418 107.146 106.1205 132.1192 121.7564 104.6383 120.2411 135.1207 117.2321 120.7959 121.9666 123.6846 125.3511 110.9641 116.7742 120.6333 122.5925 109.6632 103.5236 111.1549 110.1015 109.7528 112.4855 120.6005 120.4955 118.9038 119.0311 117.5759 123.3928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 6 11 5 5 11 11 5 5 5 6 6 6 4 4 4 4 8 8 4 4 7 7 6 6 10 10 6 6 9 9 6 6 14 14 7 7 15 15 8 8 18 18 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 5 5 6 6 6 6 11 11 11 11 11 11 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 4 16 17 9 9 7 8 7 8 3 16 17 3 16 17 1 7 9 10 9 10 12 14 12 14 1 5 1 5 13 15 13 15 13 18 13 18 2 12 2 12 2 10 2 10 -66.4894 176.0385 55.051 -2.004 -175.8392 2.0316 -178.6924 175.2045 -5.5195 102.3859 -144.3351 -19.9927 -70.2542 43.0248 167.3672 -178.7005 1.1677 -1.2261 178.728 179.4055 -0.6404 -178.6624 2.1624 0.5196 -178.6557 179.9268 0.0612 -0.017 -179.8826 0.2789 -179.7493 -179.7841 0.1878 -0.0715 -179.8771 179.0934 -0.7122 -179.9846 0.1688 0.0441 -179.8025 179.8697 -0.2816 -0.3216 179.5271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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= 4851 NPrTT= 24160 LenC2= 4344 LenP2D= 14708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.99D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00587 0.01162 0.01442 0.01653 0.01721 0.01750 0.01808 0.01969 0.02033 0.02077 0.02148 0.02173 0.02214 0.04275 0.06060 0.07667 0.11879 0.14193 0.15431 0.15991 0.15999 0.16075 0.19003 0.22360 0.22961 0.24197 0.24612 0.24960 0.24970 0.25000 0.25650 0.27523 0.32211 0.32300 0.34237 0.34530 0.34774 0.35066 0.35621 0.36134 0.36976 0.40975 0.41663 0.42303 0.43328 0.44923 0.46087 0.47492 0.48863 0.50351 0.52351 RFO step: Lambda=-8.60156090D-06. 1 2 3 0.00222158 0.00000713 0.00000000 0.00000737 0.00000535 0.00000535 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.38176 3.45126 2.75064 1.87328 2.66170 2.63952 2.75640 2.54645 2.71434 2.67367 2.71752 2.68020 2.65618 2.06583 2.64419 2.06520 2.08033 2.08779 2.69388 2.06658 1.91651 1.94947 2.07493 2.25546 1.82570 1.85834 2.29802 2.12682 1.81502 2.10617 2.36199 2.04573 2.13127 2.10598 2.10512 2.20226 1.97580 2.03296 2.12232 2.12791 1.98486 1.82330 1.96546 1.90960 1.85166 1.92983 2.10214 2.09880 2.08221 2.07784 2.05288 2.15245 -1.19387 3.00836 0.91332 -0.02787 -3.08998 0.02702 -3.11539 3.07874 -0.06367 1.74782 -2.50428 -0.42208 -1.29839 0.73269 2.81490 -3.12587 0.01793 -0.01475 3.12653 3.12756 -0.01434 -3.12606 0.03728 0.01461 -3.10524 -3.14146 -0.00223 0.00051 3.13975 0.00373 -3.13903 -3.13829 0.00214 -0.00502 -3.13880 3.11516 -0.01862 3.14150 0.00588 0.00108 -3.13455 -3.14104 -0.00533 -0.00719 3.12852 -0.00116 -0.00070 -0.00024 -0.00030 0.00002 0.00007 0.00019 0.00005 0.00010 -0.00003 0.00014 0.00005 -0.00012 0.00005 -0.00003 0.00006 -0.00013 -0.00006 0.00019 0.00000 -0.00040 -0.00020 0.00003 0.00017 0.00030 0.00008 -0.00007 -0.00001 0.00007 -0.00007 -0.00001 0.00004 -0.00016 0.00012 0.00041 -0.00017 -0.00025 0.00011 -0.00011 0.00000 0.00027 -0.00026 -0.00014 -0.00001 0.00007 0.00007 0.00005 0.00000 -0.00005 0.00004 0.00010 -0.00014 -0.00009 -0.00005 0.00010 0.00031 0.00024 -0.00014 -0.00013 -0.00008 -0.00007 0.00009 -0.00009 0.00003 0.00003 -0.00014 -0.00003 -0.00010 -0.00036 -0.00008 -0.00001 -0.00009 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00028 -0.00007 0.00021 0.00003 -0.00003 0.00011 0.00006 0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00004 0.00003 -0.00001 0.00002 -0.00002 -0.00209 -0.00190 -0.00144 -0.00002 -0.00219 0.00038 0.00126 0.00066 -0.00048 0.00007 0.00040 -0.00002 -0.00014 0.00018 0.00057 0.00046 -0.00041 0.00001 0.00099 0.00029 -0.00073 0.00026 0.00100 -0.00114 0.00081 -0.00033 0.00031 0.00001 0.00044 0.00010 -0.00054 -0.00024 0.00003 0.00020 0.00074 0.00038 -0.00115 0.00078 -0.00029 -0.00049 0.00079 -0.00012 0.00101 -0.00024 -0.00112 -0.00035 0.00096 -0.00037 -0.00059 0.00094 0.00066 -0.00161 0.00281 0.00276 0.00270 0.00628 0.00465 -0.00377 -0.00350 -0.00179 -0.00152 0.00585 0.00602 0.00486 0.00379 0.00396 0.00280 -0.00186 -0.00647 -0.00018 0.00024 -0.00041 0.00000 -0.00047 0.00025 -0.00017 0.00055 -0.00059 0.00432 -0.00110 0.00381 0.00015 -0.00013 0.00072 0.00044 0.00018 0.00068 -0.00052 -0.00002 -0.00065 -0.00014 -0.00038 0.00014 0.00048 -0.00003 -0.00001 -0.00052 -0.00205 -0.00136 0.00040 -0.00054 0.00129 -0.00003 -0.00032 -0.00038 0.00055 -0.00011 0.00017 0.00011 -0.00026 -0.00010 -0.00061 -0.00032 0.00020 -0.00010 -0.00044 -0.00029 -0.00065 -0.00082 -0.00061 0.00129 0.00059 0.00036 -0.00029 -0.00007 0.00004 -0.00043 0.00039 0.00038 -0.00103 0.00067 0.00112 -0.00092 -0.00020 -0.00004 -0.00041 0.00045 -0.00026 -0.00168 -0.00115 0.00008 0.00203 0.00098 -0.00058 0.00042 0.00015 -0.00054 -0.00019 0.00073 -0.00353 -0.00240 -0.00191 -0.00002 0.00145 0.00194 0.00083 0.00015 -0.00096 -0.00621 -0.00841 -0.00606 -0.00431 -0.00651 -0.00416 0.00102 -0.00199 -0.00293 -0.00186 -0.00195 -0.00088 0.00158 0.00026 0.00032 -0.00100 -0.00006 0.00315 -0.00137 0.00184 0.00091 -0.00036 0.00239 0.00112 0.00015 -0.00033 0.00143 0.00095 -0.00074 -0.00045 0.00053 0.00082 0.00021 -0.00009 0.00069 0.00039 -0.00414 -0.00326 -0.00104 -0.00056 -0.00089 0.00035 0.00094 0.00028 0.00007 -0.00004 0.00057 0.00009 -0.00040 0.00008 -0.00004 0.00014 -0.00021 -0.00009 0.00054 0.00000 -0.00138 -0.00053 0.00039 0.00015 0.00143 0.00004 0.00002 -0.00006 0.00049 -0.00033 -0.00016 0.00014 -0.00100 0.00087 0.00185 -0.00054 -0.00133 0.00074 -0.00071 -0.00004 0.00054 -0.00180 -0.00014 -0.00016 0.00091 0.00064 0.00038 0.00005 -0.00044 0.00040 0.00048 -0.00088 -0.00071 0.00036 0.00079 0.00626 0.00610 -0.00183 -0.00268 -0.00164 -0.00248 -0.00036 -0.00239 -0.00120 -0.00052 -0.00255 -0.00136 -0.00084 -0.00846 -0.00311 -0.00162 -0.00236 -0.00088 0.00110 0.00050 0.00015 -0.00045 -0.00065 0.00747 -0.00247 0.00565 0.00105 -0.00049 0.00310 0.00156 0.00034 0.00036 0.00091 0.00093 -0.00140 -0.00058 0.00015 0.00096 0.00069 -0.00012 0.00067 -0.00013 3.37762 3.44800 2.74960 1.87272 2.66081 2.63987 2.75734 2.54673 2.71441 2.67362 2.71809 2.68029 2.65578 2.06592 2.64415 2.06534 2.08012 2.08770 2.69442 2.06658 1.91512 1.94894 2.07532 2.25561 1.82714 1.85838 2.29804 2.12676 1.81551 2.10584 2.36184 2.04587 2.13027 2.10685 2.10697 2.20172 1.97448 2.03370 2.12161 2.12787 1.98540 1.82149 1.96533 1.90944 1.85257 1.93047 2.10253 2.09886 2.08177 2.07824 2.05336 2.15156 -1.19458 3.00872 0.91411 -0.02160 -3.08388 0.02518 -3.11807 3.07710 -0.06615 1.74747 -2.50667 -0.42328 -1.29891 0.73014 2.81353 -3.12671 0.00947 -0.01786 3.12491 3.12520 -0.01522 -3.12496 0.03778 0.01476 -3.10569 3.14107 0.00524 -0.00196 -3.13779 0.00478 -3.13951 -3.13519 0.00370 -0.00469 -3.13844 3.11607 -0.01769 3.14010 0.00530 0.00123 -3.13358 -3.14035 -0.00545 -0.00652 3.12838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001157 0.000192 0.008202 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225001e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 4 4 4 5 6 6 7 7 8 8 10 10 11 11 12 12 9 13 11 19 5 6 11 9 7 8 9 10 12 14 13 15 16 17 13 18 1.7895 1.8263 1.4556 0.9913 1.4085 1.3968 1.4586 1.3475 1.4364 1.4148 1.4381 1.4183 1.4056 1.0932 1.3992 1.0929 1.1009 1.1048 1.4255 1.0936 -DE/DX = -0.0012|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 11 5 5 6 4 4 4 7 6 6 9 6 6 12 1 1 5 7 7 13 3 3 3 4 4 16 8 8 13 2 2 10 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 19 6 11 11 9 7 8 8 9 10 10 12 14 14 5 7 7 13 15 15 4 16 17 16 17 17 13 18 18 10 12 12 109.8077 111.6965 118.8849 129.2284 104.6052 106.4752 131.6669 121.8579 103.9932 120.6746 135.3322 117.2116 122.1129 120.6637 120.6146 126.18 113.2052 116.4799 121.5999 121.9201 113.7242 104.4673 112.6127 109.4121 106.0922 110.5714 120.4439 120.2525 119.3021 119.0513 117.6216 123.3262 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 19 19 19 6 11 5 5 11 11 5 5 5 6 6 6 4 4 4 4 8 8 4 4 7 7 6 6 10 10 6 6 9 9 6 6 14 14 7 7 15 15 8 8 18 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 11 11 11 5 5 6 6 6 6 11 11 11 11 11 11 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 4 16 17 9 9 7 8 7 8 3 16 17 3 16 17 1 7 9 10 9 10 12 14 12 14 1 5 1 5 13 15 13 15 13 18 13 18 2 12 2 12 2 10 2 -68.4036 172.3665 52.3291 -1.5966 -177.0426 1.5479 -178.4987 176.3989 -3.6478 100.1428 -143.4849 -24.1833 -74.3922 41.9801 161.2816 -179.0994 1.0272 -0.8451 179.1371 179.196 -0.8218 -179.1101 2.1357 0.8372 -177.917 180.0075 -0.1276 0.0292 -180.1058 0.2137 -179.8529 -179.8109 0.1225 -0.2878 -179.84 178.4854 -1.0668 179.9948 0.3368 0.0616 -179.5964 -179.9682 -0.3056 -0.4118 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97453 1.00905 1.09958 0.88702 1.80363 1.78299 1.80230 0.22662 0.22804 0.22721 0.94171 0.68225 0.91950 0.94356 0.49732 0.93460 0.74381 1.22405 0.97431 1.00998 1.08688 0.92558 1.78335 1.80354 1.80216 0.22826 0.22686 0.22762 0.68370 0.93796 0.91341 0.52836 0.95005 0.95927 1.13229 0.85954 0.94569 0.88215 1.31006 1.16423 0.99092 0.50597 0.41133 0.20798 1.15925 0.83091 0.83048 0.72757 0.97301 0.92390 1.15752 0.12106 0.05591 0.41505 1.15995 0.83013 0.89978 0.79367 1.12739 0.81970 0.90390 0.21765 -0.04192 0.27894 1.17432 0.81397 0.76355 0.31376 0.81111 0.95201 0.83580 -0.04722 -0.12974 0.19220 1.17428 0.81392 0.75310 0.39970 0.92715 0.88403 0.82831 -0.14612 -0.14808 0.22292 1.17431 0.81413 0.75258 0.50660 0.92229 0.93502 0.78771 0.03273 0.13239 0.23690 1.17420 0.81409 0.74818 0.63003 0.89493 0.83558 0.89652 0.21253 -0.02562 0.25070 1.17430 0.81402 0.74796 0.53129 0.91196 0.94305 0.78908 0.04913 0.14540 0.21341 1.17444 0.81431 0.75794 0.60663 0.88790 0.86907 0.81073 0.17752 0.16317 0.06785 1.17436 0.81408 0.75341 0.51488 0.93000 0.91613 0.77847 0.03226 0.04428 0.22057 1.17436 0.81400 0.75376 0.60527 0.79593 0.95683 0.84828 -0.05520 0.01346 0.24817 0.51494 0.22399 0.51021 0.21196 0.51001 0.26281 0.50723 0.24720 0.51185 0.23159 0.48481 0.15529 1.1641 1.6604 0.4120 2.0693 -89.0897 -89.3201 -87.4407 2.2999 -0.4984 3.8640 -0.4729 -0.7032 1.1761 2.2999 -0.4984 3.8640 102.2390 37.9480 0.3252 -10.1144 20.2562 -1.4126 33.9699 16.9629 10.2008 4.1074 -2723.1424 -1523.2932 -153.1169 49.4230 -90.4194 -22.9462 -2.3092 -82.9162 -43.8479 -750.6889 -456.7432 -282.6896 0.1778 -5.4865 29.3233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.00439999999992 AuxInfo=1/0/N:12,8,10,11,13,7,6,9,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:19ClClONN2C3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s4;s6;s6;s1s5s7;s7;s3s4;s8;s2s10s12;s8;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.191027 0.000000 5.944255 7.566265 0.000000 3.906493 5.969842 2.440229 0.000000 2.733941 6.406934 3.361428 1.408511 0.000000 4.016364 4.600539 3.277403 1.396772 2.321531 0.000000 2.882506 4.090463 4.418655 2.269821 2.326135 1.436368 0.000000 5.315060 4.112893 3.692422 2.565213 3.709971 1.414843 2.492031 0.000000 1.789550 5.422827 4.367267 2.181034 1.347523 2.264968 1.438052 3.626272 0.000000 3.531611 2.788403 5.612392 3.617036 3.723501 2.480593 1.418303 2.906815 2.642097 0.000000 5.183084 7.137941 1.455576 1.458626 2.469078 2.579821 3.703324 3.261370 3.560130 4.996925 0.000000 5.662820 2.789579 5.025708 3.765200 4.675594 2.407537 2.815942 1.405590 4.210914 2.486326 4.640871 0.000000 4.910430 1.826326 5.815396 4.144655 4.656907 2.775040 2.395669 2.457314 3.810090 1.399244 5.325008 1.425539 0.000000 6.215212 4.965790 3.359558 2.927132 4.263473 2.200286 3.491221 1.093192 4.461089 3.999715 3.112971 2.176707 3.452059 0.000000 3.314030 2.941017 6.529974 4.466946 4.283340 3.480103 2.197790 3.999629 3.014745 1.092859 5.898743 3.479662 2.183870 5.092456 0.000000 5.935088 7.108339 2.032545 2.099253 3.306321 2.812635 4.112525 3.079206 4.241962 5.263295 1.100863 4.464440 5.355062 2.663637 6.243576 0.000000 5.179450 7.980108 2.139151 2.059506 2.497702 3.389110 4.277914 4.253414 3.783674 5.652770 1.104811 5.600146 6.156568 4.167384 6.451997 1.813069 0.000000 6.745271 2.885081 5.667251 4.707537 5.716644 3.410451 3.908795 2.172667 5.302945 3.457798 5.402616 1.093590 2.180378 2.514144 4.358988 5.074896 6.410495 0.000000 5.671408 7.914228 0.991297 2.718962 3.252931 3.662083 4.562162 4.297535 4.280481 5.795109 2.019720 5.556369 6.169588 4.139568 6.610527 2.871808 2.378937 6.276292 0.000000 0.7648292 0.4174044 0.2766014 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= 153 153 153 153 153 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24160 LenC2= 4328 LenP2D= 14617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.62D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1412.26642125724 -1412.28215139316 -0.015730135927 -1412.43017433798 -0.148022944813 -1412.41469784580 0.015476492180 -1412.44914394431 -0.034446098512 -1412.45734769982 -0.008203755508 -1412.45743368138 -0.000085981559 -1412.45746176670 -0.000028085321 -1412.45746340956 -0.000001642859 -1412.45756077875 -0.000097369192 -1412.45756101989 -0.000000241146 -1412.45756089784 0.000000122057 -1412.45756116015 -0.000000262313 -1412.45756116791 -0.000000007759 -1412.45756116917 -0.000000001256 -1412.45756116926 -0.000000000099 -1412.45756116928 -0.000000000011 -1412.45756116927 0.000000000005 -1412.45756117 18 1.408192364983e+03 -5.197347066981e+03 1.445330215282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58006168e-01 6.53250892e-01 1.62106292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.001074331 -0.050590288 -0.007016944 -0.046671768 -0.002545632 -0.005822079 0.005936052 0.020798149 -0.019911499 -0.009367082 0.012627593 0.008272621 0.012350936 -0.021398477 0.000083723 0.007993988 -0.003719862 0.002569754 0.015002458 0.002618546 0.002000260 0.019556098 0.001635210 0.002813456 -0.003584580 0.058186627 0.006998854 0.005274317 -0.010984121 -0.000968358 -0.008696941 -0.005514360 0.006740066 -0.012734912 0.002002388 -0.001120040 0.022852928 0.008995887 0.003906238 0.000126069 0.004296322 0.000220078 -0.002530555 -0.001207593 -0.000501386 0.002663829 -0.009933151 -0.000830926 -0.010020188 -0.003382642 0.003943716 -0.000790457 0.000751692 -0.000079106 0.001565478 -0.002636288 -0.001298427 0.058186627 0.014593383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1412.47090316024 -1412.47118539061 -0.000282230361 -1412.47118850407 -0.000003113467 -1412.47118946723 -0.000000963160 -1412.47119262084 -0.000003153605 -1412.47136509147 -0.000172470629 -1412.47136540493 -0.000000313462 -1412.47136523015 0.000000174777 -1412.47136543768 -0.000000207530 -1412.47136544154 -0.000000003856 -1412.47136544247 -0.000000000929 -1412.47136544248 -0.000000000010 -1412.47136544248 -0.000000000001 -1412.47136544247 0.000000000006 -1412.47136544 14 1.407644961271e+03 -5.166525863908e+03 1.430186161430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725671 -100.711202 -18.788805 -14.094510 -14.058922 -10.010277 -9.999174 -9.981799 -9.975627 -9.948704 -9.942484 -9.941787 -9.940908 -9.204427 -9.190167 -7.030718 -7.016146 -7.016045 -7.015771 -7.002107 -7.001840 -0.997319 -0.956083 -0.827345 -0.825420 -0.781134 -0.766172 -0.717795 -0.703680 -0.640389 -0.602771 -0.574436 -0.545985 -0.512530 -0.482303 -0.470197 -0.445969 -0.439345 -0.431329 -0.418724 -0.409029 -0.397617 -0.364057 -0.354661 -0.344349 -0.327188 -0.313218 -0.291371 -0.288982 -0.280812 -0.272680 -0.270324 -0.259849 -0.238186 -0.215183 -0.091624 -0.049899 -0.027792 -0.025687 -0.016557 0.026061 0.081665 0.084673 0.091440 0.096802 0.103229 0.115755 0.129777 0.147504 0.154019 0.155117 0.193503 0.205056 0.221729 0.234623 0.239444 0.246112 0.266393 0.271637 0.290743 0.294438 0.298359 0.314508 0.333890 0.342789 0.359112 0.362390 0.371027 0.375657 0.383573 0.392012 0.412267 0.426179 0.437179 0.443768 0.458260 0.478192 0.487633 0.511294 0.522763 0.562418 0.581313 0.584243 0.598908 0.603360 0.623251 0.637749 0.644856 0.675774 0.681654 0.695267 0.720024 0.741042 0.750480 0.763620 0.785233 0.824449 0.856380 0.864927 0.895571 0.924085 0.937088 0.964587 0.983189 0.994098 1.053986 1.058789 1.074290 1.116934 1.131785 1.160553 1.211376 1.269272 1.385047 1.405080 1.463559 1.640609 5.860427 5.867665 5.878156 5.890628 5.901912 5.903706 8.788487 8.861516 22.223880 22.450082 22.479708 22.536856 22.570743 22.645036 22.672390 22.751165 31.457473 31.494239 41.448875 217.690528 217.775400 137.016860 137.016897 29.118558 22.044678 22.048048 15.960325 15.954495 15.956893 15.953473 15.952518 15.955105 15.954405 15.955450 21.398530 21.398158 20.478682 20.498304 20.479032 20.498526 20.497714 20.497640 1.946981 2.477496 2.309521 1.824765 2.388394 2.571099 1.788715 2.002173 2.020692 1.662390 1.770645 1.581520 1.673168 1.612741 1.561332 1.507291 1.371453 1.721668 1.426267 1.492854 1.640624 1.883791 1.268105 1.562407 1.826035 2.066029 1.947922 2.413608 2.253364 2.142413 1.712427 2.201734 1.722438 1.836128 1.671802 1.730095 2.991846 2.680555 1.851625 1.479679 1.794297 2.003190 1.585320 1.777196 1.774108 1.692648 1.427876 1.452279 1.496472 1.317807 1.606895 1.481320 1.783545 1.803931 1.451495 1.534841 1.652416 1.747041 1.498705 1.920640 1.665497 1.615979 1.536909 1.671281 2.227080 1.635165 2.335993 1.793820 1.550438 2.140574 2.351335 1.832852 2.238935 2.140688 2.215978 1.933354 2.522202 2.316329 2.239324 2.490734 2.229734 2.861303 2.330987 2.185660 2.721772 3.034439 2.441193 3.149559 3.140416 3.094755 2.850838 2.602086 2.575088 2.491481 2.961984 3.139966 2.732866 2.775212 2.730682 2.904308 2.937367 2.975284 2.996311 2.663519 3.172726 2.949284 2.663421 3.570078 2.891893 3.243564 2.821795 2.800053 3.732209 3.438357 4.207218 4.656939 16.515570 16.518262 16.519438 16.574572 16.522760 16.566131 34.860210 34.905676 57.412100 57.395101 57.405727 57.405001 57.404834 57.398048 57.395431 57.382672 80.090343 80.048202 105.852876 561.910983 562.015092 1.407644961271D+03 PT574S 2018-02-28T18:46:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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-0.00338 -0.00345 -0.00552 -0.00492 0.02936 0.01298 -0.03567 -0.00027 -0.00028 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22400 0.97498 1.00926 1.09989 0.90080 1.80359 1.78119 1.80242 0.22701 0.22878 0.22754 0.93658 0.65113 0.91704 0.96291 0.54142 0.95487 0.74383 1.22402 0.97464 1.01032 1.08871 0.92854 1.78184 1.80327 1.80236 0.22894 0.22722 0.22789 0.65715 0.93044 0.91249 0.56707 0.96727 0.97710 1.13237 0.85947 0.95006 0.89814 1.28315 1.14339 1.00950 0.48737 0.40553 0.24902 1.15925 0.83091 0.83056 0.72600 0.97488 0.91718 1.16127 0.10926 0.08210 0.41789 1.16006 0.83001 0.90870 0.80818 1.11546 0.80085 0.90319 0.20325 -0.02768 0.28239 1.17432 0.81398 0.76487 0.30269 0.81820 0.95136 0.83194 -0.05543 -0.13421 0.19017 1.17428 0.81394 0.75377 0.39903 0.92371 0.88151 0.83377 -0.15181 -0.17413 0.22484 1.17433 0.81416 0.75126 0.52261 0.91089 0.93214 0.78698 0.04127 0.12849 0.24131 1.17433 0.81406 0.74311 0.69379 0.89244 0.79643 0.87670 0.19251 -0.03039 0.24375 1.17434 0.81404 0.74966 0.54841 0.90267 0.94264 0.77954 0.05291 0.14829 0.21400 1.17442 0.81431 0.75486 0.61366 0.88369 0.88120 0.81038 0.16998 0.15876 0.07853 1.17440 0.81411 0.75486 0.52870 0.92172 0.91743 0.76870 0.03147 0.04394 0.22400 1.17449 0.81402 0.74959 0.64319 0.75164 0.94480 0.83796 -0.03659 -0.02586 0.24818 0.51166 0.22786 0.50776 0.21090 0.51449 0.25445 0.51030 0.24317 0.51035 0.23041 0.48453 0.15809 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 N C C C C C C C C H H H H H H 0.012758 -0.053085 -0.417996 -0.209307 0.015592 0.342130 0.321074 -0.303439 -0.396718 -0.326519 -0.339772 -0.179311 -0.101422 0.260481 0.281334 0.231056 0.246528 0.259237 0.357378 0.00000 4.76969302e-01 7.09438337e-01 2.35469333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2123 1.8032 0.5985 2.2538 -90.8759 -90.2589 -87.9921 1.6535 -0.3467 3.8733 -1.1669 -0.5499 1.7169 1.6535 -0.3467 3.8733 109.7600 42.5723 1.7418 -12.6464 18.3770 -1.8424 35.2066 17.4083 10.7170 3.6888 -2868.8336 -1577.7839 -151.8008 44.6723 -87.0130 -26.6013 -3.0281 -69.9021 -44.5382 -786.6220 -476.8593 -292.9295 -2.2746 -1.5901 29.9114 0 -1412.4713654 3.246E-9 3.848E-4 -0.8675838,-0.4088539,1.2764377,1.229341,-0.2577624,2.8797077 C01 [X(C8H6Cl2N2O1)] 0.4769693 0.7094383 0.2354693 @ -0.000153612 0.001152289 0.000126977 0.000700147 0.000045402 0.000048358 0.000068374 0.000139857 0.000031610 0.000088227 0.000261121 -0.000231455 -0.000416776 0.000158934 0.000859752 -0.000047594 -0.000040732 0.000050996 -0.000062483 -0.000096125 0.000292447 -0.000297268 -0.000011928 -0.000011370 0.000441697 -0.001524101 -0.001056873 -0.000026053 0.000242938 0.000155058 0.000265171 -0.000289325 -0.000202262 0.000328683 0.000109957 0.000067711 -0.000963331 -0.000232564 -0.000125556 0.000149405 -0.000011135 0.000037643 0.000012909 -0.000071075 -0.000017129 0.000014476 0.000062172 -0.000272528 0.000024156 0.000092676 -0.000071481 -0.000008007 -0.000005996 -0.000026806 -0.000118120 0.000017635 0.000344907 211.00439999999992 AuxInfo=1/0/N:12,8,10,11,13,7,6,9,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:19ClClONN2C3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s4;s6;s6;s1s5s7;s7;s3s4;s8;s2s10s12;s8;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000269109 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.00439999999992 0 1 AuxInfo=1/0/N:12,8,10,11,13,7,6,9,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:19ClClONN2C3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s4;s6;s6;s1s5s7;s7;s3s4;s8;s2s10s12;s8;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16567.inp" -scrdir="/scratch/" chk=000269109-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 000269109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 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| 0.001535 0.000391 0.042912 0.012081 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.575356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.2233232127 158 360 158 55 55 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 0 211.00439999999992 AuxInfo=1/0/N:12,8,10,11,13,7,6,9,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:19ClClONN2C3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s4;s6;s6;s1s5s7;s7;s3s4;s8;s2s10s12;s8;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.191028 0.000000 5.944255 7.566265 0.000000 3.906493 5.969842 2.440229 0.000000 2.733940 6.406935 3.361428 1.408511 0.000000 4.016365 4.600539 3.277403 1.396772 2.321531 0.000000 2.882506 4.090463 4.418655 2.269821 2.326136 1.436368 0.000000 5.315060 4.112893 3.692422 2.565214 3.709972 1.414843 2.492031 0.000000 1.789550 5.422826 4.367267 2.181034 1.347524 2.264968 1.438052 3.626272 0.000000 3.531612 2.788403 5.612391 3.617036 3.723502 2.480593 1.418303 2.906815 2.642096 0.000000 5.183085 7.137941 1.455576 1.458627 2.469079 2.579822 3.703325 3.261371 3.560130 4.996926 0.000000 5.662821 2.789578 5.025707 3.765200 4.675595 2.407537 2.815942 1.405590 4.210914 2.486326 4.640871 0.000000 4.910431 1.826326 5.815396 4.144655 4.656908 2.775040 2.395669 2.457314 3.810090 1.399244 5.325008 1.425538 0.000000 6.215212 4.965790 3.359558 2.927131 4.263474 2.200286 3.491221 1.093191 4.461088 3.999715 3.112971 2.176708 3.452059 0.000000 3.314030 2.941018 6.529973 4.466946 4.283340 3.480103 2.197789 3.999629 3.014744 1.092859 5.898743 3.479662 2.183870 5.092456 0.000000 5.935089 7.108339 2.032546 2.099253 3.306322 2.812636 4.112526 3.079207 4.241963 5.263296 1.100863 4.464440 5.355062 2.663637 6.243576 0.000000 5.179449 7.980108 2.139151 2.059506 2.497702 3.389110 4.277915 4.253414 3.783674 5.652770 1.104810 5.600146 6.156568 4.167384 6.451997 1.813069 0.000000 6.745271 2.885081 5.667251 4.707537 5.716645 3.410451 3.908795 2.172666 5.302944 3.457798 5.402616 1.093590 2.180378 2.514144 4.358989 5.074897 6.410495 0.000000 5.671408 7.914227 0.991297 2.718962 3.252931 3.662083 4.562162 4.297535 4.280481 5.795108 2.019720 5.556369 6.169588 4.139567 6.610527 2.871808 2.378937 6.276292 0.000000 C8H6Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.00439999999992 AuxInfo=1/0/N:12,8,10,11,13,7,6,9,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.2/rA:19ClClONN2C3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s4;s6;s6;s1s5s7;s7;s3s4;s8;s2s10s12;s8;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.7648291 0.4174043 0.2766014 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24160 LenC2= 4328 LenP2D= 14617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.62D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1412.29711602895 -1412.30069768669 -0.003581657734 -1412.43955307042 -0.138855383730 -1412.42012232098 0.019430749435 -1412.46211158059 -0.041989259609 -1412.47100042419 -0.008888843599 -1412.47112804578 -0.000127621588 -1412.47116427424 -0.000036228461 -1412.47116687487 -0.000002600635 -1412.47131942450 -0.000152549624 -1412.47131956182 -0.000000137320 -1412.47131952633 0.000000035481 -1412.47131980086 -0.000000274524 -1412.47131980974 -0.000000008879 -1412.47131981132 -0.000000001581 -1412.47131981138 -0.000000000060 -1412.47131981142 -0.000000000037 -1412.47131981141 0.000000000010 -1412.47131981 18 1.407644954783e+03 -5.166525655168e+03 1.430186057360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 939524096 MDV= 860532824 LenX= 860532824 LenY= 860507419 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= 12561 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911318. 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= 12561 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= 9.44D-15 1.67D-09 XBig12= 3.90D+02 1.21D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.44D-15 1.67D-09 XBig12= 1.74D+02 2.44D+00. 57 vectors produced by pass 2 Test12= 9.44D-15 1.67D-09 XBig12= 9.28D-01 2.16D-01. 57 vectors produced by pass 3 Test12= 9.44D-15 1.67D-09 XBig12= 1.02D-03 4.01D-03. 50 vectors produced by pass 4 Test12= 9.44D-15 1.67D-09 XBig12= 3.47D-07 7.69D-05. 12 vectors produced by pass 5 Test12= 9.44D-15 1.67D-09 XBig12= 3.85D-11 6.74D-07. 2 vectors produced by pass 6 Test12= 9.44D-15 1.67D-09 XBig12= 6.66D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.952 2.348 140.349 -3.009 5.045 55.053 331.008 2.229 284.915 -11.325 14.275 83.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT728.800S 2018-02-28T18:49:53.000+01:00 -100.72567 -100.71121 -18.78882 -14.09450 -14.05892 -10.01028 -9.99918 -9.98180 -9.97562 -9.94870 -9.94248 -9.94179 -9.94091 -9.20443 -9.19018 -7.03072 -7.01615 -7.01605 -7.01577 -7.00212 -7.00185 -0.99732 -0.95609 -0.82734 -0.82542 -0.78113 -0.76617 -0.71779 -0.70368 -0.64039 -0.60277 -0.57443 -0.54598 -0.51253 -0.48230 -0.47020 -0.44597 -0.43934 -0.43133 -0.41872 -0.40903 -0.39762 -0.36406 -0.35466 -0.34435 -0.32719 -0.31322 -0.29137 -0.28897 -0.28081 -0.27268 -0.27032 -0.25986 -0.23819 -0.21518 -0.09162 -0.04990 -0.02779 -0.02569 -0.01656 0.02606 0.08167 0.08468 0.09145 0.09680 0.10323 0.11576 0.12978 0.14751 0.15402 0.15512 0.19351 0.20507 0.22172 0.23463 0.23946 0.24613 0.26638 0.27163 0.29076 0.29444 0.29838 0.31451 0.33389 0.34279 0.35912 0.36239 0.37104 0.37565 0.38360 0.39201 0.41227 0.42617 0.43720 0.44377 0.45826 0.47821 0.48763 0.51129 0.52277 0.56243 0.58132 0.58425 0.59889 0.60336 0.62326 0.63773 0.64485 0.67577 0.68166 0.69525 0.72004 0.74106 0.75047 0.76363 0.78522 0.82445 0.85639 0.86493 0.89556 0.92408 0.93709 0.96458 0.98318 0.99410 1.05398 1.05880 1.07429 1.11692 1.13178 1.16055 1.21138 1.26929 1.38506 1.40507 1.46357 1.64061 5.86044 5.86766 5.87817 5.89064 5.90191 5.90371 8.78847 8.86150 22.22388 22.45008 22.47971 22.53686 22.57075 22.64504 22.67239 22.75117 31.45748 31.49425 41.44886 217.69052 217.77540 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 N C C C C C C C C H H H H H H 0.012766 -0.053104 -0.417994 -0.209288 0.015590 0.342176 0.321161 -0.303472 -0.396722 -0.326552 -0.339801 -0.179352 -0.101434 0.260487 0.281336 0.231060 0.246522 0.259243 0.357381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O N N C C C C C C C C 0.012766 -0.053104 -0.060613 -0.209288 0.015590 0.342176 0.321161 -0.042986 -0.396722 -0.045216 0.137780 0.079891 -0.101434 0.00000 4.56452836e-01 -7.37968914e-01 -1.82687739e-01 1.69951851e+02 2.34828113e+00 1.40349104e+02 -3.00867050e+00 5.04461772e+00 5.50534232e+01 -2.9650 0.0023 0.0028 0.0029 3.3591 6.4290 52.2253 67.1794 118.2371 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 52.1972 67.1735 118.2368 130.7284 146.6330 218.9135 265.9484 278.7715 313.3370 353.6679 398.7913 409.5743 423.0847 463.3993 544.8581 571.4432 587.9608 622.0622 655.2337 736.0156 754.4802 797.0759 804.2476 882.3753 920.7099 945.2287 961.4286 977.5121 1052.1131 1070.7115 1124.1703 1160.8831 1245.6600 1268.1291 1275.7261 1324.1157 1346.2634 1370.5752 1401.0116 1409.5339 1451.7489 1452.6807 1473.2936 1577.1666 1621.9460 3030.6462 3111.4815 3162.3315 3177.8867 3181.9589 3561.8275 5.0427 7.0924 9.0266 13.2813 6.3407 2.7982 6.7726 7.7179 5.4836 8.0615 5.1737 1.5160 3.0315 5.5836 4.9065 4.7590 7.0003 7.0649 7.1286 4.9460 5.7589 7.5750 1.4878 1.4141 2.5302 1.3357 7.2518 4.1868 2.0801 2.3463 2.1210 1.6673 1.3952 1.6744 5.8325 1.8472 2.7494 2.2988 1.8323 2.3032 1.8145 1.8892 4.1107 8.4378 8.1749 1.0599 1.1060 1.0886 1.0940 1.0978 1.0663 0.0081 0.0189 0.0743 0.1337 0.0803 0.0790 0.2822 0.3534 0.3172 0.5941 0.4848 0.1498 0.3197 0.7064 0.8582 0.9156 1.4258 1.6107 1.8032 1.5786 1.9314 2.8355 0.5670 0.6487 1.2637 0.7031 3.9494 2.3571 1.3566 1.5848 1.5793 1.3238 1.2755 1.5864 5.5927 1.9081 2.9360 2.5442 2.1191 2.6960 2.2532 2.3489 5.2570 12.3662 12.6709 5.7356 6.3089 6.4142 6.5095 6.5489 7.9703 3.8266 0.2587 0.6722 0.7031 0.0385 5.1931 2.7937 1.1170 8.0115 24.7836 34.2761 123.9396 6.6971 39.7581 9.5313 8.1907 24.6634 3.4549 35.3781 0.0379 7.9367 122.4227 48.8246 19.7411 123.3896 0.3383 95.5962 11.3984 11.6963 10.0751 23.4451 50.6412 32.5014 75.7371 99.5936 7.0527 11.1854 37.0002 47.9156 3.2350 7.0781 19.9055 127.1013 6.8260 1.4484 37.2869 7.1768 0.5248 0.1623 3.4788 16.3748 17 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.03 -0.07 0.07 -0.03 0.05 0.02 0.25 0.31 0.16 -0.04 -0.06 -0.09 -0.02 -0.07 -0.05 -0.04 -0.05 -0.07 -0.02 -0.04 -0.02 -0.07 -0.02 -0.10 0.00 -0.06 -0.01 -0.01 -0.01 0.00 -0.02 -0.06 0.01 -0.07 0.01 -0.07 -0.04 0.01 -0.02 -0.11 -0.03 -0.15 0.02 0.00 0.04 -0.13 -0.25 0.29 -0.11 -0.14 -0.29 -0.09 0.02 -0.09 0.35 0.52 -0.11 0.02 0.01 0.03 0.05 -0.06 0.19 -0.32 0.04 0.23 0.02 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