Gaussian 09 GINC-KIMIK2034 CBGUSER 000225333 EM64L-G09RevD.01 10-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 271.01329999999984 0 1 AuxInfo=1/0/N:16,17,13,12,14,11,10,9,15,2,1,7,8,4,5,6,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClClOO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s5s6;s3;s8s9;s1s9;s10;s11;s2s12s13;s3s4s7;s7;s7;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9975.inp" -scrdir="/scratch/" chk=000225333.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 000225333 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 6 7 7 7 8 9 9 10 11 12 12 13 13 16 16 16 17 17 17 11 14 9 15 15 8 8 15 16 17 10 10 11 12 13 14 18 14 19 20 21 22 23 24 25 1.7028 1.7148 1.3705 1.4436 1.204 1.2175 1.2202 1.392 1.4882 1.485 1.4774 1.4073 1.4147 1.4092 1.3909 1.3913 1.0994 1.4055 1.0951 1.1036 1.1072 1.1029 1.1016 1.1044 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 15 15 16 5 5 6 3 3 10 8 8 9 1 1 9 10 10 14 11 11 14 2 2 12 3 3 4 7 7 7 20 20 21 7 7 7 23 23 24 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 17 6 10 10 10 11 11 9 12 12 9 13 13 14 18 18 14 19 19 12 13 13 4 7 7 20 21 22 21 22 22 23 24 25 24 25 25 118.4704 114.8218 118.2886 115.1599 124.7486 117.1565 118.0903 122.5577 117.1781 120.0101 122.0956 118.3171 119.583 118.7487 120.7345 120.5167 119.2042 119.546 121.2497 118.6333 120.738 120.6272 119.225 118.7268 122.0482 120.0842 108.2661 130.9375 108.5708 110.2714 112.9273 107.7096 109.0237 108.203 109.5412 112.7563 109.322 109.1892 108.0289 107.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 5 5 6 6 3 3 11 11 3 3 10 10 8 8 9 9 1 1 9 9 10 10 18 18 11 11 19 19 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 11 4 7 3 4 3 4 20 21 22 20 21 22 23 24 25 23 24 25 9 12 9 12 8 12 8 12 1 13 1 13 14 18 14 18 14 19 14 19 2 13 2 13 2 12 2 12 74.554 -111.2442 16.0065 -172.6403 161.4086 -28.5076 20.0678 -169.8484 153.6587 35.8722 -85.3125 -63.7676 178.4459 57.2611 -170.1597 68.0307 -51.9654 48.6259 -73.1837 166.8202 -179.8481 0.9061 0.89 -178.3558 -4.4383 174.7983 -178.4811 0.7555 5.2467 -174.6888 179.6035 -0.332 178.6529 -1.2619 -0.6125 179.4728 179.8367 0.2723 -0.2291 -179.7935 -179.9097 0.047 0.0035 179.9602 -179.6676 0.3755 -0.1027 179.9404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 8001 NPrTT= 40282 LenC2= 6992 LenP2D= 22634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.82D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00188 0.00379 0.00682 0.01125 0.01505 0.01608 0.01814 0.01993 0.02046 0.02067 0.02082 0.02105 0.02119 0.02150 0.06328 0.06979 0.07294 0.07317 0.07376 0.07617 0.09942 0.15467 0.15773 0.15862 0.15945 0.16002 0.16050 0.16080 0.16651 0.21519 0.23156 0.23516 0.24379 0.24569 0.24898 0.24987 0.24992 0.25051 0.25071 0.25759 0.27190 0.30237 0.30518 0.32632 0.32911 0.33141 0.33222 0.33339 0.33385 0.33535 0.33751 0.34166 0.34293 0.34795 0.35668 0.36495 0.39709 0.41007 0.43086 0.44887 0.45896 0.47516 0.49184 0.51518 0.66038 0.79968 0.88247 1.01092 RFO step: Lambda=-1.51318151D-08. 1 2 0.00106826 0.00000098 0.00000090 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.41302 3.42539 2.62108 2.77125 2.36235 2.43509 2.43920 2.57557 2.78669 2.78358 2.80782 2.69477 2.68250 2.67052 2.65510 2.64576 2.06414 2.66447 2.06469 2.08931 2.07806 2.09014 2.08932 2.09129 2.07227 2.05679 2.06312 2.17595 2.04011 2.16133 2.05196 2.06898 2.18910 2.04994 2.04369 2.13533 2.02426 2.12240 2.07468 2.07234 2.13611 2.07327 2.07566 2.13421 2.06534 2.10225 2.11547 2.08480 2.07342 2.12495 2.11677 1.91618 2.24883 1.92133 1.90649 1.92223 1.90944 1.90126 1.90294 1.91231 1.92172 1.92323 1.89824 1.90656 1.90149 0.94569 -2.22943 0.27197 -2.92169 -3.10882 -0.02438 0.13206 -3.06668 2.16504 0.06811 -2.02139 -1.06809 3.11817 1.02868 -2.28315 1.91301 -0.18492 0.95654 -1.13048 3.05477 -2.88613 0.30701 0.29962 -2.79042 0.05372 3.14090 -3.05445 0.03273 0.03440 -3.11862 -3.13788 -0.00772 3.05867 -0.07282 -0.03179 3.11990 3.11278 -0.01188 -0.01739 3.14113 -3.13237 0.00518 -0.00123 3.13631 -3.12678 0.01883 -0.00225 -3.13982 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00008 -0.00004 0.00005 -0.00005 -0.00002 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00015 -0.00016 0.00001 -0.00008 0.00007 0.00001 0.00002 -0.00003 0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00009 -0.00002 0.00001 0.00009 0.00002 -0.00003 -0.00006 -0.00002 0.00005 0.00005 0.00036 0.00025 -0.00021 -0.00009 -0.00003 0.00010 -0.00005 0.00008 -0.00116 -0.00114 -0.00119 -0.00112 -0.00110 -0.00116 0.00135 0.00139 0.00139 0.00133 0.00136 0.00136 0.00007 0.00008 -0.00001 0.00001 -0.00018 -0.00019 -0.00007 -0.00008 0.00012 0.00016 0.00002 0.00006 0.00004 0.00001 0.00005 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00006 0.00004 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00001 0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00002 0.00003 -0.00004 0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00007 0.00007 0.00000 0.00009 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00007 0.00001 -0.00005 -0.00002 0.00020 0.00045 -0.00020 -0.00019 0.00058 0.00059 0.00018 0.00019 -0.00138 -0.00140 -0.00135 -0.00101 -0.00103 -0.00098 -0.00004 -0.00004 -0.00002 -0.00044 -0.00044 -0.00042 -0.00016 -0.00031 -0.00017 -0.00032 0.00001 0.00017 -0.00024 -0.00008 -0.00007 -0.00016 0.00016 0.00007 0.00018 0.00013 0.00003 -0.00001 -0.00010 -0.00003 -0.00001 0.00006 -0.00004 0.00004 0.00000 0.00008 0.00003 -0.00005 -0.00003 -0.00011 0.00002 -0.00001 0.00003 0.00008 -0.00003 0.00003 -0.00011 -0.00001 0.00002 0.00000 0.00008 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00010 0.00003 0.00015 -0.00015 -0.00003 -0.00003 0.00006 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00008 0.00008 0.00001 0.00011 -0.00003 -0.00013 -0.00004 0.00000 0.00008 0.00009 -0.00012 0.00001 -0.00001 0.00000 0.00003 0.00055 0.00069 -0.00041 -0.00028 0.00056 0.00069 0.00013 0.00026 -0.00254 -0.00254 -0.00254 -0.00213 -0.00213 -0.00214 0.00131 0.00134 0.00137 0.00089 0.00092 0.00094 -0.00009 -0.00023 -0.00017 -0.00031 -0.00017 -0.00002 -0.00031 -0.00017 0.00005 0.00000 0.00018 0.00013 0.00022 0.00014 0.00008 0.00000 -0.00006 -0.00001 -0.00001 0.00004 -0.00002 0.00005 0.00006 0.00013 -0.00002 -0.00008 -0.00007 -0.00013 3.41304 3.42538 2.62111 2.77133 2.36232 2.43511 2.43908 2.57556 2.78671 2.78358 2.80790 2.69476 2.68248 2.67053 2.65510 2.64576 2.06413 2.66447 2.06469 2.08933 2.07806 2.09011 2.08933 2.09130 2.07225 2.05669 2.06315 2.17610 2.03996 2.16130 2.05193 2.06904 2.18906 2.04997 2.04370 2.13533 2.02428 2.12240 2.07467 2.07233 2.13613 2.07326 2.07567 2.13421 2.06532 2.10225 2.11549 2.08479 2.07341 2.12498 2.11669 1.91626 2.24884 1.92144 1.90646 1.92211 1.90940 1.90126 1.90302 1.91239 1.92161 1.92324 1.89823 1.90656 1.90153 0.94624 -2.22874 0.27157 -2.92198 -3.10826 -0.02369 0.13220 -3.06642 2.16250 0.06557 -2.02393 -1.07022 3.11604 1.02654 -2.28184 1.91435 -0.18355 0.95743 -1.12957 3.05571 -2.88623 0.30678 0.29945 -2.79073 0.05355 3.14088 -3.05476 0.03257 0.03445 -3.11862 -3.13770 -0.00759 3.05889 -0.07268 -0.03171 3.11991 3.11273 -0.01189 -0.01740 3.14117 -3.13239 0.00522 -0.00117 3.13644 -3.12680 0.01875 -0.00231 -3.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.004417 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.477407e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 6 7 7 7 8 9 9 10 11 12 12 13 13 16 16 16 17 17 17 11 14 9 15 15 8 8 15 16 17 10 10 11 12 13 14 18 14 19 20 21 22 23 24 25 1.8061 1.8126 1.387 1.4665 1.2501 1.2886 1.2908 1.3629 1.4747 1.473 1.4858 1.426 1.4195 1.4132 1.405 1.4001 1.0923 1.41 1.0926 1.1056 1.0997 1.1061 1.1056 1.1067 1.0966 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 15 15 16 5 5 6 3 3 10 8 8 9 1 1 9 10 10 14 11 11 14 2 2 12 3 3 4 7 7 7 20 20 21 7 7 7 23 23 24 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 17 6 10 10 10 11 11 9 12 12 9 13 13 14 18 18 14 19 19 12 13 13 4 7 7 20 21 22 21 22 22 23 24 25 24 25 25 117.8454 118.2079 124.6727 116.8898 123.8352 117.5685 118.5439 125.4259 117.4528 117.0951 122.3456 115.9818 121.6048 118.8703 118.7362 122.3904 118.7895 118.9265 122.2813 118.3354 120.4499 121.2074 119.4505 118.7981 121.7509 121.2819 109.7891 128.8487 110.0841 109.2337 110.1359 109.4027 108.9342 109.0302 109.5672 110.1066 110.1929 108.7611 109.2379 108.9475 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 15 15 9 9 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 5 5 6 6 3 3 11 11 3 3 10 10 8 8 9 9 1 1 9 9 10 10 18 18 11 11 19 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 11 4 7 3 4 3 4 20 21 22 20 21 22 23 24 25 23 24 25 9 12 9 12 8 12 8 12 1 13 1 13 14 18 14 18 14 19 14 19 2 13 2 13 2 12 2 54.1841 -127.7371 15.583 -167.4007 -178.1221 -1.3966 7.5666 -175.7078 124.0476 3.9024 -115.8169 -61.1968 178.658 58.9387 -130.8147 109.6073 -10.5953 54.8059 -64.772 175.0254 -165.3634 17.5902 17.167 -159.8795 3.0779 179.9604 -175.007 1.8754 1.9712 -178.684 -179.7873 -0.4425 175.2489 -4.1724 -1.8214 178.7573 178.3493 -0.6807 -0.9963 179.9737 -179.4716 0.2967 -0.0706 179.6976 -179.1512 1.0791 -0.1288 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.01329999999984 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74382 1.22403 0.97461 1.00940 1.09473 0.91735 1.80036 1.78660 1.80176 0.22673 0.22797 0.22730 0.90192 0.72595 0.91199 0.85244 0.57295 0.93026 0.74382 1.22404 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AuxInfo=1/0/N:16,17,13,12,14,11,10,9,15,2,1,7,8,4,5,6,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClClOO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s5s6;s3;s8s9;s1s9;s10;s11;s2s12s13;s3s4s7;s7;s7;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.537964 0.000000 2.952297 6.031684 0.000000 4.579407 6.630140 2.370055 0.000000 6.437022 5.273085 4.283999 3.921393 0.000000 5.498696 6.369366 2.759491 3.011566 2.275695 0.000000 4.815311 8.161125 2.315496 2.357504 5.192348 3.264906 0.000000 5.334192 5.231699 3.028212 3.086466 1.288593 1.290767 4.097788 0.000000 2.784373 4.647643 1.387017 2.785317 3.676158 2.887583 3.585142 2.551164 0.000000 4.096183 4.094737 2.500061 3.091431 2.374950 2.388852 4.295046 1.485833 1.426010 0.000000 1.806094 4.084563 2.398798 3.839863 4.798429 4.280966 4.647060 3.815234 1.419516 2.427445 0.000000 4.619955 2.782342 3.777702 4.244652 2.729306 3.607232 5.682946 2.458558 2.478456 1.413178 2.814073 0.000000 2.770575 2.781379 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10.040796 4.326034 3.653972 6.914651 5.139394 2.125263 5.980581 5.565198 6.269151 6.494533 7.616126 7.806780 8.273613 3.187483 1.105614 2.800480 8.249780 8.576917 0.000000 6.274778 9.006119 3.931544 2.389781 5.555300 4.186571 2.110038 4.817541 4.874825 5.253479 5.956431 6.516227 7.107697 7.321992 2.487625 1.099664 3.434653 7.008150 7.978261 1.799843 0.000000 6.936810 9.821167 4.316344 3.582425 5.902640 4.097255 2.126247 5.112145 5.447323 5.797816 6.649539 7.167925 7.879718 8.077835 3.139338 1.106053 2.784789 7.618985 8.795215 1.799815 1.796050 0.000000 5.259103 9.537562 3.528842 4.388029 7.005333 4.853958 2.117311 5.822814 4.910427 5.879890 5.669878 7.243180 7.064608 7.730232 3.274977 2.745362 1.105620 8.020258 7.750032 2.576743 3.748170 3.093921 0.000000 5.816217 9.157493 3.404836 4.273670 5.920476 3.656095 2.124905 4.828816 4.647226 5.250341 5.708081 6.637480 6.999017 7.376157 3.166820 2.827900 1.106665 7.243882 7.842221 3.245313 3.794427 2.649959 1.798373 0.000000 4.101654 7.991093 2.205221 3.885534 5.808578 3.698529 2.118351 4.550625 3.470223 4.445106 4.240074 5.753240 5.583681 6.205026 2.635959 3.439302 1.096597 6.559415 6.310603 3.761710 4.224395 3.794119 1.795518 1.793133 0.000000 0.5806619 0.2516666 0.1898499 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= 193 193 193 193 193 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 40282 LenC2= 6961 LenP2D= 22391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.36D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1676.63406106520 -1676.36710613111 0.266954934088 -1676.78754611323 -0.420439982122 -1676.86400250858 -0.076456395350 -1677.02079557775 -0.156793069168 -1677.03897128226 -0.018175704509 -1677.05690746621 -0.017936183952 -1677.06342288816 -0.006515421951 -1677.06417068177 -0.000747793611 -1677.06419200776 -0.000021325986 -1677.06419697623 -0.000004968476 -1677.06435112668 -0.000154150444 -1677.06435135777 -0.000000231092 -1677.06435122691 0.000000130856 -1677.06435162430 -0.000000397388 -1677.06435165182 -0.000000027519 -1677.06435165555 -0.000000003730 -1677.06435165627 -0.000000000719 -1677.06435165632 -0.000000000050 -1677.06435165634 -0.000000000022 -1677.06435166 20 1.672345750234e+03 -6.927095546007e+03 2.092917270301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23343196e-01 6.07324383e-01 7.97250156e-01 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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019750383 0.044354612 0.007240006 -0.047487583 -0.003388764 -0.003925047 0.007920432 0.006312881 0.013090686 -0.015045895 -0.005502053 -0.064320414 -0.050202148 -0.083363475 -0.014321911 0.095623472 0.004454238 0.009509253 -0.006361011 -0.023422594 -0.003705259 -0.038118329 0.060813317 0.003170238 0.002615464 0.000155367 0.003053817 -0.015536998 0.010854085 -0.001903603 -0.013180036 -0.035468010 -0.005590743 0.003143477 -0.014859565 -0.002159260 -0.007450542 0.003381388 -0.000316596 0.029735452 0.004858337 0.002916367 0.027790968 0.014311938 0.055832658 0.003623828 0.012442606 -0.005750388 -0.002249280 0.010175690 0.006052817 0.002594423 0.003496027 0.000709650 0.000731900 -0.000907942 -0.000060389 0.000373338 -0.000689387 0.000411370 -0.001626930 -0.000064978 0.004546033 -0.002008874 -0.002816403 0.002929848 0.001662081 0.000181553 -0.002368639 -0.000149905 -0.002232561 -0.002163120 0.003852312 -0.003076306 -0.002877372 0.095623472 0.023571204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1677.09559894955 -1677.09577520085 -0.000176251298 -1677.09577265627 0.000002544577 -1677.09592647565 -0.000153819376 -1677.09592603152 0.000000444127 -1677.09592629178 -0.000000260259 -1677.09592600771 0.000000284070 -1677.09592693701 -0.000000929300 -1677.09592697065 -0.000000033638 -1677.09592697127 -0.000000000619 -1677.09592697141 -0.000000000144 -1677.09592697138 0.000000000034 -1677.09592697139 -0.000000000016 -1677.09592697 13 1.671235825155e+03 -6.867139813425e+03 2.063750445412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732118 -100.729367 -18.833902 -18.813343 -18.813207 -18.764154 -14.226862 -14.061671 -10.064698 -10.025881 -10.006271 -10.003626 -10.002866 -9.964285 -9.959388 -9.942403 -9.941911 -9.210900 -9.208295 -7.037225 -7.034400 -7.022846 -7.022065 -7.020166 -7.019755 -1.124521 -1.037508 -0.968065 -0.961626 -0.888015 -0.857828 -0.818652 -0.799669 -0.743505 -0.712097 -0.679463 -0.673446 -0.658550 -0.586026 -0.579467 -0.544785 -0.503914 -0.499349 -0.492134 -0.479062 -0.466875 -0.452131 -0.446539 -0.440141 -0.430585 -0.417023 -0.403549 -0.395010 -0.385465 -0.375322 -0.374283 -0.373132 -0.368134 -0.352445 -0.335506 -0.312446 -0.299565 -0.292617 -0.289048 -0.278674 -0.268639 -0.264959 -0.253337 -0.249473 -0.238751 -0.227621 -0.150854 -0.081474 -0.072372 -0.061250 -0.021726 -0.020368 0.030331 0.053792 0.057711 0.072177 0.088525 0.094022 0.114014 0.118791 0.134698 0.137617 0.139723 0.153175 0.158411 0.166640 0.170136 0.181980 0.193879 0.204143 0.208353 0.216113 0.233139 0.236483 0.249342 0.255386 0.264025 0.275696 0.297927 0.299623 0.301210 0.314465 0.320048 0.320484 0.332954 0.341459 0.349659 0.357479 0.363303 0.365250 0.383292 0.386317 0.422440 0.430542 0.448331 0.456948 0.470790 0.477485 0.487809 0.500375 0.513019 0.524372 0.546120 0.564732 0.580148 0.587440 0.601810 0.611850 0.622721 0.636358 0.650303 0.657300 0.665641 0.674137 0.691730 0.707784 0.708927 0.740411 0.767971 0.777896 0.789540 0.809954 0.834284 0.843628 0.858203 0.884145 0.899518 0.921498 0.932318 0.952486 0.958259 0.976408 1.001331 1.020259 1.024514 1.051036 1.064647 1.090478 1.096739 1.117753 1.131322 1.156072 1.213536 1.240995 1.277758 1.328417 1.378416 1.430087 1.573448 1.683178 1.717916 1.799072 5.846247 5.856678 5.875913 5.883887 5.886800 5.896111 8.744958 8.840148 22.208359 22.367450 22.481016 22.516822 22.540664 22.563146 22.607456 22.634281 22.730628 31.328286 31.472336 41.442621 41.523434 41.535361 41.564623 217.638913 217.752628 137.016885 137.016871 29.114796 29.116346 29.116652 29.116961 22.047031 22.046765 15.959033 15.955922 15.955045 15.956053 15.954153 15.953824 15.953136 15.957562 15.957331 21.398426 21.398204 20.478666 20.478759 20.497979 20.498568 20.497881 20.497971 2.494876 2.444060 2.820039 2.696759 2.052736 1.842970 2.557441 2.305410 2.366281 2.095856 1.825949 1.630540 1.830692 2.001139 1.941572 1.962382 1.616134 1.840546 1.849081 1.760443 1.574315 2.002624 1.708190 1.653796 1.905486 1.908538 1.527086 1.648305 1.988624 1.384528 1.101846 1.525484 1.612266 1.495243 1.905517 1.995009 2.264152 2.365183 2.423917 2.478625 2.286423 2.020212 2.378494 2.552666 2.094839 1.940818 2.483822 1.753294 2.033793 2.683547 2.598585 2.617630 2.607772 2.941118 1.865994 1.763598 1.395041 1.642197 1.755368 1.875969 1.642885 1.903457 1.683291 1.132332 1.284412 1.393353 1.961798 2.088596 1.555154 2.075025 2.292880 1.763653 1.423467 1.437919 1.233853 1.586613 1.460775 1.829332 1.521019 1.417840 1.558374 2.035114 2.214436 1.947905 2.154388 2.030870 1.923522 2.051485 2.039252 2.483302 1.843412 2.224481 1.640512 2.149057 2.168752 2.246078 2.397888 2.435976 2.210399 2.709733 2.232018 3.286841 2.744970 2.210266 2.239199 2.473938 2.664197 2.801675 2.590703 2.541345 2.927868 2.890509 2.972592 2.674610 2.849916 2.642681 2.742877 2.409785 2.691925 2.753447 2.541293 2.523918 2.756060 2.722938 2.908856 2.876552 2.981838 2.975770 2.810039 2.948260 2.804318 3.005409 3.012307 2.841583 2.795559 2.706513 2.627369 3.000179 2.676248 3.158795 2.725569 3.681457 2.753736 2.864702 3.070080 3.365867 3.659210 4.101031 4.939278 5.193414 5.400240 5.456061 16.517451 16.515389 16.543125 16.568718 16.552073 16.517778 34.833646 34.900277 57.406912 57.394469 57.406033 57.391520 57.408992 57.396558 57.395110 57.398213 57.384657 80.066426 80.072005 105.850764 105.842705 105.841481 105.840141 561.873108 561.998345 1.671235825155D+03 PT4320S 2017-12-10T04:03:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O O N N C C C C C C C C C H H H H H H H H 0.069832 0.028117 -0.315768 -0.196390 -0.169747 -0.175321 -0.140660 0.040366 0.429220 0.312865 -0.295602 -0.356588 -0.215627 -0.131604 0.286189 -0.620292 -0.608974 0.305966 0.283325 0.233040 0.267365 0.239705 0.218940 0.247665 0.263977 0.00000 -18.76415 -14.22686 -14.06167 -10.06470 -10.02588 -10.00627 -10.00363 -10.00287 -9.96428 -9.95939 -9.94240 -9.94191 -9.21090 -9.20830 -7.03723 -7.03440 -7.02285 -7.02207 -7.02017 -7.01976 -1.12452 -1.03751 -0.96806 -0.96163 -0.88801 -0.85783 -0.81865 -0.79967 -0.74351 -0.71210 -0.67946 -0.67345 -0.65855 -0.58603 -0.57947 -0.54478 -0.50391 -0.49935 -0.49213 -0.47906 -0.46687 -0.45213 -0.44654 -0.44014 -0.43059 -0.41702 -0.40355 -0.39501 -0.38547 -0.37532 -0.37428 -0.37313 -0.36813 -0.35244 -0.33551 -0.31245 -0.29957 -0.29262 -0.28905 -0.27867 -0.26864 -0.26496 -0.25334 -0.24947 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22400 0.97489 1.00986 1.09503 0.92327 1.80029 1.78559 1.80127 0.22719 0.22859 0.22772 0.89548 0.70611 0.90131 0.88681 0.61893 0.94021 0.74384 1.22400 0.97479 1.01009 1.09233 0.92819 1.78141 1.80349 1.80239 0.22888 0.22704 0.22768 0.65304 0.93513 0.91505 0.54509 0.95965 0.96498 1.13231 0.85935 0.94219 0.90581 0.97730 1.30012 1.16422 0.20293 0.44735 0.38025 1.13252 0.85916 0.97366 0.85786 1.23975 1.09572 1.04956 0.39623 0.39795 0.24638 1.13277 0.85881 0.99286 0.93231 1.21355 1.05845 1.01186 0.37435 0.28632 0.32694 1.13276 0.85881 0.99038 0.94045 0.90447 1.34846 1.03397 0.20121 0.43982 0.34373 1.15912 0.83120 0.81911 0.67590 0.94784 1.17673 0.96889 0.06546 0.40542 0.07420 1.15966 0.83048 0.89397 0.64603 0.96078 0.98591 0.96105 0.12205 0.17239 0.23893 1.17435 0.81396 0.76958 0.25117 0.78381 0.92693 0.84052 -0.04892 -0.08314 0.15213 1.17435 0.81392 0.76436 0.35018 0.89950 0.81043 0.86926 -0.16935 -0.07628 0.20227 1.17444 0.81391 0.74211 0.72049 0.92062 0.79442 0.83939 0.04389 -0.03126 0.24563 1.17434 0.81400 0.75240 0.57470 0.89799 0.95418 0.77704 0.08189 0.12296 0.19650 1.17437 0.81402 0.75512 0.52941 0.90786 0.93224 0.77893 0.04437 0.10002 0.18848 1.17445 0.81400 0.74573 0.66598 0.77088 0.94195 0.83764 -0.05539 -0.03721 0.23110 1.17453 0.81427 0.79789 0.13889 0.84003 0.79731 0.82215 0.07673 0.14138 0.09135 1.17425 0.81436 0.73393 0.70475 0.85296 0.94243 0.89449 0.12942 0.19663 0.15953 1.17425 0.81441 0.73521 0.70361 0.96593 0.95442 0.77137 0.20033 0.20482 0.08403 0.50029 0.18763 0.50528 0.20493 0.51036 0.25902 0.50526 0.21770 0.50959 0.25242 0.51068 0.26390 0.50929 0.25186 0.50733 0.21073 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O O N N C C C C C C C C C H H H H H H H H 0.009606 -0.017075 -0.311842 -0.248796 -0.188205 -0.194041 -0.123884 0.028764 0.419612 0.361369 -0.263634 -0.345997 -0.224826 -0.089132 0.305471 -0.602758 -0.608372 0.312086 0.289796 0.230617 0.277040 0.237993 0.225419 0.238852 0.281939 0.00000 9.10668453e-01 9.76092895e-01 8.83175754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3147 2.4810 2.2448 4.0684 -89.6164 -119.2019 -115.1771 -0.0419 0.7838 -0.8548 18.3821 -11.2034 -7.1787 -0.0419 0.7838 -0.8548 191.4193 -50.9132 7.3063 16.5340 -18.6317 0.1206 33.5337 -28.7481 5.8340 1.3675 -4409.1876 -1826.7676 -492.9300 108.2986 6.0960 90.5931 -204.0410 39.9886 -188.5217 -1033.2522 -856.3525 -375.8644 -42.8190 0.0512 37.2251 0 -1677.095927 4.581E-9 1.034E-5 13.6666166,-8.3294577,-5.3371589,-0.0311685,0.582766,-0.6355367 C01 [X(C9H8Cl2N2O4)] 0.9106685 0.9760929 0.8831758 @ 0.000002543 0.000001631 0.000000279 -0.000000019 0.000005373 -0.000000665 0.000008492 -0.000010999 -0.000011631 -0.000006995 -0.000008377 -0.000002501 0.000011257 0.000015522 0.000010126 -0.000042559 0.000000867 -0.000022335 -0.000001845 -0.000015089 -0.000006093 0.000036937 -0.000023149 0.000000875 -0.000021639 0.000012964 0.000002123 -0.000001884 0.000006979 0.000007626 0.000009294 -0.000003465 -0.000005099 -0.000007888 0.000004178 -0.000003884 -0.000007629 0.000006288 0.000001189 0.000007068 0.000006042 0.000000780 -0.000001597 0.000016811 0.000022779 0.000003882 0.000005410 0.000005520 0.000007324 -0.000008634 -0.000002650 -0.000002566 0.000006364 -0.000000870 0.000004537 0.000004552 -0.000000953 0.000002655 -0.000001496 -0.000006241 -0.000002818 -0.000005993 0.000002803 0.000000051 0.000001500 0.000005749 -0.000002775 -0.000003989 0.000003626 -0.000000511 -0.000008631 -0.000000889 0.000006684 -0.000004658 0.000000338 271.01329999999984 AuxInfo=1/0/N:16,17,13,12,14,11,10,9,15,2,1,7,8,4,5,6,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClClOO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s5s6;s3;s8s9;s1s9;s10;s11;s2s12s13;s3s4s7;s7;s7;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225333 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H8Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.01329999999984 0 1 AuxInfo=1/0/N:16,17,13,12,14,11,10,9,15,2,1,7,8,4,5,6,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClClOO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s5s6;s3;s8s9;s1s9;s10;s11;s2s12s13;s3s4s7;s7;s7;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1623.inp" -scrdir="/scratch/" chk=000225333-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 000225333 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000079 0.000037 0.064253 0.014040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.172969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.0576177063 202 464 202 71 71 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.01329999999984 AuxInfo=1/0/N:16,17,13,12,14,11,10,9,15,2,1,7,8,4,5,6,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClClOO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s5s6;s3;s8s9;s1s9;s10;s11;s2s12s13;s3s4s7;s7;s7;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.537964 0.000000 2.952297 6.031683 0.000000 4.579407 6.630140 2.370055 0.000000 6.437022 5.273085 4.283999 3.921392 0.000000 5.498696 6.369366 2.759491 3.011565 2.275695 0.000000 4.815311 8.161126 2.315497 2.357504 5.192348 3.264906 0.000000 5.334192 5.231699 3.028212 3.086466 1.288592 1.290766 4.097788 0.000000 2.784373 4.647643 1.387018 2.785317 3.676157 2.887583 3.585143 2.551164 0.000000 4.096183 4.094737 2.500061 3.091431 2.374950 2.388851 4.295046 1.485833 1.426010 0.000000 1.806094 4.084564 2.398797 3.839863 4.798429 4.280966 4.647060 3.815234 1.419516 2.427445 0.000000 4.619955 2.782341 3.777701 4.244652 2.729306 3.607232 5.682947 2.458559 2.478455 1.413178 2.814073 0.000000 2.770574 2.781380 3.707751 4.833335 5.005327 5.071972 5.955248 4.304345 2.475052 2.822904 1.405017 2.454764 0.000000 4.078726 1.812639 4.219629 4.970879 4.127895 4.776329 6.364003 3.748963 2.835047 2.421362 2.417157 1.400073 1.409979 0.000000 4.070033 6.886216 1.466482 1.250103 4.246565 2.692692 1.362934 3.142885 2.444285 3.109654 3.563826 4.446012 4.781148 5.110764 0.000000 6.107010 9.278457 3.703068 2.862855 5.851127 4.110728 1.474654 4.962136 4.861470 5.389978 5.946643 6.745615 7.204970 7.522802 2.435610 0.000000 4.904948 8.685547 2.708035 3.698405 5.944683 3.765227 1.473004 4.761251 4.062513 4.904120 4.989877 6.286994 6.346989 6.877890 2.512277 2.511810 0.000000 5.711991 2.948332 4.659158 4.833227 2.353286 3.875878 6.360258 2.621371 3.455487 2.164123 3.906105 1.092295 3.454353 2.187883 5.155162 7.305601 7.014544 0.000000 2.899018 2.923371 4.571938 5.742709 6.071096 6.143057 6.804183 5.396451 3.460588 3.915477 2.173420 3.446053 1.092587 2.185908 5.676575 8.062736 7.127069 4.363200 0.000000 6.360550 10.040796 4.326034 3.653972 6.914651 5.139394 2.125262 5.980580 5.565198 6.269152 6.494532 7.616126 7.806779 8.273613 3.187483 1.105614 2.800480 8.249779 8.576917 0.000000 6.274779 9.006119 3.931545 2.389781 5.555300 4.186571 2.110039 4.817541 4.874826 5.253480 5.956431 6.516227 7.107697 7.321993 2.487626 1.099665 3.434653 7.008151 7.978262 1.799843 0.000000 6.936810 9.821167 4.316345 3.582425 5.902640 4.097256 2.126247 5.112145 5.447324 5.797817 6.649539 7.167925 7.879718 8.077836 3.139339 1.106052 2.784790 7.618985 8.795216 1.799815 1.796050 0.000000 5.259103 9.537563 3.528843 4.388029 7.005333 4.853959 2.117310 5.822814 4.910428 5.879890 5.669878 7.243180 7.064608 7.730233 3.274978 2.745362 1.105621 8.020259 7.750032 2.576742 3.748170 3.093922 0.000000 5.816218 9.157493 3.404837 4.273670 5.920476 3.656096 2.124904 4.828816 4.647227 5.250341 5.708081 6.637481 6.999017 7.376158 3.166820 2.827900 1.106665 7.243883 7.842222 3.245313 3.794427 2.649960 1.798374 0.000000 4.101654 7.991093 2.205221 3.885534 5.808578 3.698530 2.118351 4.550624 3.470223 4.445106 4.240073 5.753240 5.583680 6.205026 2.635960 3.439302 1.096598 6.559414 6.310603 3.761710 4.224395 3.794119 1.795519 1.793134 0.000000 C9H8Cl2N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.01329999999984 AuxInfo=1/0/N:16,17,13,12,14,11,10,9,15,2,1,7,8,4,5,6,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClClOO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s5s6;s3;s8s9;s1s9;s10;s11;s2s12s13;s3s4s7;s7;s7;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5806619 0.2516666 0.1898499 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= 8001 NPrTT= 40282 LenC2= 6961 LenP2D= 22391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.36D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1676.65119641153 -1676.70678881101 -0.055592399478 -1676.59021999353 0.116568817480 -1675.12177558535 1.468444408178 -1675.12187680407 -0.000101218718 -1674.74455240889 0.377324395174 -1673.19519020773 1.549362201168 -1669.26579774935 3.929392458378 -1676.65255882329 -7.386761073940 -1673.79106567431 2.861493148978 -1676.68933605700 -2.898270382690 -1676.91858518359 -0.229249126589 -1677.04103948182 -0.122454298226 -1677.08538639635 -0.044346914533 -1677.09460194723 -0.009215550881 -1677.09570613357 -0.001104186342 -1677.09580416840 -0.000098034827 -1677.09585755591 -0.000053387508 -1677.09586662029 -0.000009064381 -1677.09587129622 -0.000004675936 -1677.09587151646 -0.000000220236 -1677.09587162342 -0.000000106960 -1677.09587162680 -0.000000003386 -1677.09587162727 -0.000000000468 -1677.09587162730 -0.000000000025 -1677.09587162733 -0.000000000036 -1677.09587163 26 1.671235943217e+03 -6.867140098491e+03 2.063750665940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387070. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.19D-14 1.28D-09 XBig12= 5.24D+02 9.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.19D-14 1.28D-09 XBig12= 4.87D+02 7.27D+00. 75 vectors produced by pass 2 Test12= 1.19D-14 1.28D-09 XBig12= 1.55D+00 2.22D-01. 75 vectors produced by pass 3 Test12= 1.19D-14 1.28D-09 XBig12= 2.62D-03 5.97D-03. 63 vectors produced by pass 4 Test12= 1.19D-14 1.28D-09 XBig12= 7.04D-07 6.67D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.28D-09 XBig12= 1.05D-10 1.07D-06. 3 vectors produced by pass 6 Test12= 1.19D-14 1.28D-09 XBig12= 1.83D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.618 -8.878 160.568 12.605 -3.018 80.120 422.341 -50.836 349.332 58.708 -25.709 147.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.300S 2017-12-10T04:10:01.000+01:00 -100.73210 -100.72938 -18.83390 -18.81333 -18.81320 -18.76416 -14.22686 -14.06168 -10.06470 -10.02587 -10.00627 -10.00362 -10.00286 -9.96428 -9.95938 -9.94241 -9.94191 -9.21088 -9.20830 -7.03721 -7.03441 -7.02283 -7.02205 -7.02017 -7.01976 -1.12452 -1.03751 -0.96806 -0.96163 -0.88802 -0.85782 -0.81865 -0.79967 -0.74350 -0.71210 -0.67946 -0.67345 -0.65855 -0.58602 -0.57946 -0.54478 -0.50391 -0.49934 -0.49213 -0.47906 -0.46687 -0.45213 -0.44654 -0.44014 -0.43058 -0.41702 -0.40355 -0.39501 -0.38546 -0.37532 -0.37428 -0.37313 -0.36813 -0.35245 -0.33551 -0.31244 -0.29956 -0.29261 -0.28904 -0.27867 -0.26864 -0.26496 -0.25334 -0.24947 -0.23875 -0.22763 -0.15085 -0.08147 -0.07237 -0.06125 -0.02173 -0.02037 0.03033 0.05380 0.05772 0.07218 0.08852 0.09403 0.11402 0.11880 0.13471 0.13762 0.13973 0.15320 0.15843 0.16667 0.17013 0.18198 0.19389 0.20416 0.20836 0.21613 0.23317 0.23654 0.24935 0.25539 0.26405 0.27569 0.29794 0.29965 0.30121 0.31447 0.32006 0.32049 0.33297 0.34145 0.34965 0.35751 0.36332 0.36525 0.38329 0.38631 0.42243 0.43051 0.44834 0.45695 0.47079 0.47747 0.48781 0.50037 0.51304 0.52438 0.54612 0.56473 0.58014 0.58745 0.60182 0.61185 0.62271 0.63637 0.65030 0.65730 0.66564 0.67413 0.69172 0.70778 0.70894 0.74041 0.76802 0.77790 0.78953 0.80996 0.83428 0.84364 0.85820 0.88415 0.89953 0.92149 0.93231 0.95248 0.95827 0.97639 1.00130 1.02027 1.02453 1.05102 1.06466 1.09048 1.09675 1.11777 1.13132 1.15606 1.21353 1.24101 1.27775 1.32843 1.37840 1.43005 1.57348 1.68318 1.71791 1.79910 5.84625 5.85668 5.87593 5.88389 5.88680 5.89611 8.74495 8.84014 22.20836 22.36745 22.48102 22.51682 22.54067 22.56314 22.60746 22.63429 22.73063 31.32829 31.47233 41.44263 41.52344 41.53536 41.56462 217.63892 217.75263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O O N N C C C C C C C C C H H H H H H H H 0.009665 -0.017117 -0.311928 -0.248782 -0.188200 -0.194028 -0.123962 0.028687 0.419706 0.361562 -0.263881 -0.346034 -0.224785 -0.089089 0.305466 -0.602536 -0.608401 0.312101 0.289791 0.230572 0.276983 0.237949 0.225432 0.238866 0.281963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O O N N C C C C C C C C C 0.009665 -0.017117 -0.311928 -0.248782 -0.188200 -0.194028 -0.123962 0.028687 0.419706 0.361562 -0.263881 -0.033933 0.065006 -0.089089 0.305466 0.142968 0.137861 0.00000 -8.38113583e-01 1.23058212e+00 -5.88253384e-01 2.25617591e+02 -8.87798585e+00 1.60568141e+02 1.26050987e+01 -3.01751903e+00 8.01202272e+01 -7.8030 -4.1968 -0.6613 0.0014 0.0017 0.0019 32.3252 33.7848 44.7324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2676 33.7429 44.7104 57.2359 76.1696 102.3927 119.3344 138.2874 144.8710 164.7945 168.9711 191.2639 221.6145 254.7871 295.3458 324.0585 337.4744 354.6125 376.2685 403.8224 413.3912 470.7433 482.2399 532.2600 577.1449 614.4224 654.2984 673.0426 685.5196 708.0982 743.4574 765.4088 818.5274 857.7882 873.5806 909.7317 950.1973 1060.5267 1071.2304 1096.0270 1098.3160 1124.3156 1150.3612 1184.9678 1198.9352 1225.6673 1250.7716 1352.9902 1366.8840 1370.3087 1391.6236 1427.9262 1437.5946 1447.2530 1468.6882 1475.0880 1484.7263 1498.1711 1557.2536 1589.5738 1720.7650 2979.8198 2984.2221 3056.8877 3061.3786 3131.1047 3156.8191 3185.4395 3190.8646 4.5330 5.2419 5.9033 2.0283 2.1781 4.8517 1.1177 8.0846 7.4277 11.3433 19.1153 5.0499 7.6101 3.3502 6.1949 8.2492 18.8520 5.5048 7.7515 4.0455 8.3024 5.4028 6.1380 5.8434 4.6740 6.4662 11.1583 8.5607 11.0745 7.6706 10.3301 9.7429 9.3784 8.2130 1.4285 1.3995 4.7444 1.4110 2.4448 1.9187 1.3007 3.9142 1.3761 1.5908 8.2882 4.7627 4.9257 4.5143 3.1309 11.2713 5.2714 1.1505 1.3081 3.0054 1.0450 1.0436 1.0475 1.1773 9.3658 8.5784 9.4970 1.0370 1.0372 1.1013 1.1022 1.0985 1.0961 1.0937 1.0929 0.0028 0.0035 0.0070 0.0039 0.0074 0.0300 0.0094 0.0911 0.0918 0.1815 0.3216 0.1088 0.2202 0.1281 0.3184 0.5104 1.2650 0.4079 0.6466 0.3887 0.8359 0.7054 0.8410 0.9754 0.9173 1.4382 2.8145 2.2848 3.0663 2.2660 3.3641 3.3630 3.7021 3.5605 0.6423 0.6824 2.5238 0.9350 1.6530 1.3580 0.9244 2.9152 1.0729 1.3161 7.0194 4.2155 4.5402 4.8688 3.4466 12.4698 6.0148 1.3821 1.5928 3.7089 1.3281 1.3379 1.3605 1.5569 13.3818 12.7707 16.5684 5.4252 5.4424 6.0636 6.0859 6.3452 6.4356 6.5387 6.5560 4.8224 0.3287 1.4023 0.3662 0.1528 0.3094 0.1699 0.9125 3.7782 0.7875 0.7175 0.9707 0.2600 5.0457 1.2290 13.9332 0.2681 17.1908 0.1187 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