Gaussian 09 GINC-KIMIK2024 CBGUSER 000243305 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.04479999999984 0 1 AuxInfo=1/0/N:16,18,20,12,13,17,14,15,21,19,11,10,2,1,9,8,6,7,4,5,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:27ClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s4s5;s6s7;s3;s8s10;s10;s11;s9s13;s3;s12s14;s15;s15;s1s17;s18;s2s19s20;s12;s13;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2304.inp" -scrdir="/scratch/" chk=000243305.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 000243305 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 35 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 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 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 R26 R27 R28 1 2 3 3 4 5 6 7 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 19 21 10 15 8 8 9 9 11 14 11 12 13 16 22 14 23 16 17 18 24 19 25 20 26 21 21 27 1.7084 1.7084 1.3604 1.4169 1.2189 1.2147 1.2192 1.2174 1.4748 1.4751 1.4206 1.4113 1.4031 1.3839 1.0921 1.3974 1.1061 1.4149 1.3973 1.3986 1.0999 1.3971 1.0911 1.3967 1.0918 1.4042 1.4005 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 10 4 4 5 6 6 7 3 3 11 8 8 10 10 10 16 11 11 14 9 9 13 3 3 17 12 12 14 15 15 19 15 15 20 1 1 17 18 18 21 2 2 19 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 5 11 11 7 14 14 11 12 12 10 13 13 16 22 22 14 23 23 13 16 16 17 18 18 14 24 24 19 25 25 20 26 26 17 21 21 21 27 27 19 20 20 119.6989 125.7315 116.6263 117.6419 125.497 117.0754 117.4277 114.3698 124.9537 120.6678 121.59 119.1204 119.2895 119.5647 120.2899 120.1412 119.4601 119.8336 120.7063 119.7191 119.1585 121.1222 120.8405 115.1978 123.6262 119.8919 121.0218 119.0863 117.179 121.5526 121.2547 118.1184 120.345 121.5259 119.4922 119.9109 120.5969 119.7192 120.2558 120.025 119.6714 119.5713 120.7571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 10 10 4 4 5 5 6 6 7 7 3 3 12 12 3 3 11 11 8 8 10 10 10 10 22 22 11 11 23 23 9 9 13 13 3 3 18 18 3 3 17 17 15 15 25 25 15 15 26 26 1 1 17 17 18 18 27 27 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 15 15 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 12 17 18 10 13 10 13 13 16 13 16 8 13 8 13 16 22 16 22 14 23 14 23 14 24 14 24 9 16 9 16 12 24 12 24 19 25 19 25 20 26 20 26 1 21 1 21 21 27 21 27 2 20 2 20 2 19 2 19 -175.1268 5.9465 64.4544 -121.962 176.242 -3.8821 -3.9546 175.9213 179.8116 -0.3675 -0.197 179.624 0.203 -179.6727 179.1802 -0.6954 179.3526 0.091 0.4892 -178.7724 -179.5304 0.4892 0.3484 -179.6321 0.0594 -179.8762 179.3221 -0.6135 -179.9867 0.196 -0.0064 -179.8237 179.7751 -0.2881 -0.4066 179.5302 173.4217 -5.2461 0.397 -178.2708 -173.4373 5.3935 -0.0544 178.7763 179.8234 -0.2257 -1.5046 178.4463 -0.4608 179.557 -179.2771 0.7408 -0.1833 179.6736 179.8661 -0.277 -179.5132 0.6298 0.469 -179.388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 10731 NPrTT= 55072 LenC2= 8722 LenP2D= 27942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.40D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00699 0.00850 0.01582 0.01630 0.01773 0.01978 0.02014 0.02055 0.02064 0.02072 0.02077 0.02081 0.02103 0.02105 0.02113 0.02118 0.02119 0.02125 0.02131 0.02210 0.02449 0.09652 0.10260 0.15151 0.15929 0.15979 0.16002 0.16016 0.16073 0.20302 0.21113 0.22355 0.23164 0.23705 0.24568 0.24578 0.24699 0.24845 0.24984 0.24999 0.25005 0.25045 0.25402 0.26083 0.29518 0.31535 0.32842 0.33669 0.33761 0.34402 0.34596 0.34701 0.34793 0.34905 0.35682 0.38479 0.41452 0.41855 0.41999 0.42669 0.43361 0.44560 0.45142 0.45479 0.45939 0.46404 0.46553 0.47891 0.55652 0.65304 0.70748 0.93325 0.95986 0.97417 RFO step: Lambda=-5.36716390D-08. 1 2 0.00080134 0.00000083 0.00000024 0.00000007 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 R26 R27 R28 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 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.41282 3.41053 2.62403 2.69704 2.44233 2.42974 2.44046 2.43720 2.80648 2.79898 2.69896 2.68409 2.65652 2.64954 2.06567 2.65565 2.06574 2.67071 2.66531 2.66052 2.06545 2.66295 2.06636 2.66484 2.06477 2.67123 2.66733 2.06607 2.11647 2.17726 2.03645 2.06905 2.17340 2.05183 2.05795 2.06141 2.15010 2.07161 2.13269 2.03896 2.11153 2.10697 2.08396 2.09218 2.07255 2.10117 2.10947 2.07764 2.08273 2.12282 2.11218 2.03755 2.12788 2.08037 2.11952 2.08329 2.06974 2.11823 2.09503 2.07247 2.09218 2.11847 2.06359 2.11737 2.10220 2.10051 2.10043 2.08224 2.11669 2.07316 2.09333 -2.87782 0.27625 1.00688 -2.24584 2.59135 -0.54770 -0.58012 2.56402 3.12874 -0.01461 -0.01295 3.12689 -0.01398 3.12497 3.11571 -0.02853 3.13206 0.00312 0.00302 -3.12592 -3.11076 0.03057 0.03334 -3.10851 0.01670 -3.12496 -3.13760 0.00392 3.12674 -0.01305 -0.01459 3.12880 3.13156 -0.00997 -0.01184 3.12982 3.04788 -0.07289 0.02324 -3.09753 -3.04830 0.08125 -0.01892 3.11064 3.13933 -0.01037 -0.02280 3.11068 0.00166 -3.14002 -3.12770 0.01381 -0.00932 3.12703 3.14063 -0.00619 -3.13605 0.01065 0.00562 -3.13087 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 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 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00007 0.00007 0.00001 -0.00005 0.00001 0.00003 0.00002 0.00003 0.00015 0.00008 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00007 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00005 0.00004 -0.00011 0.00007 0.00002 0.00001 -0.00003 -0.00007 0.00006 0.00001 -0.00004 -0.00003 0.00006 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00016 -0.00035 0.00027 0.00020 0.00039 0.00042 0.00025 0.00028 -0.00005 -0.00005 -0.00003 -0.00003 -0.00028 -0.00031 -0.00010 -0.00013 0.00024 0.00023 0.00005 0.00004 0.00011 -0.00001 0.00014 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00007 -0.00007 0.00004 0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00002 0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00006 0.00003 -0.00004 -0.00002 -0.00009 -0.00004 -0.00003 0.00004 0.00006 -0.00003 -0.00009 -0.00005 -0.00008 0.00004 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00007 0.00017 -0.00008 -0.00009 0.00001 0.00001 -0.00002 -0.00021 0.00018 0.00003 -0.00007 0.00004 0.00003 -0.00005 0.00004 0.00001 0.00002 0.00005 -0.00008 0.00002 0.00006 -0.00008 -0.00006 0.00007 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00084 -0.00133 0.00108 0.00119 -0.00196 -0.00182 -0.00193 -0.00179 0.00007 0.00017 -0.00016 -0.00007 -0.00021 -0.00036 0.00026 0.00011 0.00025 0.00029 -0.00024 -0.00020 -0.00005 -0.00012 0.00009 0.00002 0.00017 0.00003 0.00013 -0.00001 -0.00006 -0.00016 0.00000 -0.00010 -0.00007 0.00007 0.00003 0.00017 0.00007 0.00006 -0.00005 -0.00005 -0.00005 -0.00007 0.00005 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00013 0.00010 -0.00003 -0.00007 -0.00008 -0.00001 -0.00001 0.00008 0.00021 0.00005 -0.00007 -0.00005 -0.00010 0.00007 0.00000 0.00005 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00014 0.00017 -0.00012 -0.00005 0.00002 0.00001 -0.00002 -0.00017 0.00020 -0.00002 -0.00003 -0.00007 0.00010 -0.00003 0.00005 -0.00002 -0.00005 0.00011 -0.00006 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00100 -0.00168 0.00135 0.00139 -0.00157 -0.00139 -0.00168 -0.00151 0.00003 0.00011 -0.00019 -0.00010 -0.00049 -0.00067 0.00016 -0.00002 0.00049 0.00052 -0.00019 -0.00016 0.00005 -0.00012 0.00023 0.00005 0.00019 0.00002 0.00016 -0.00002 -0.00014 -0.00023 0.00004 -0.00005 -0.00007 0.00010 0.00002 0.00019 0.00005 0.00005 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00002 3.41295 3.41063 2.62400 2.69697 2.44225 2.42973 2.44045 2.43727 2.80669 2.79902 2.69889 2.68404 2.65642 2.64961 2.06567 2.65570 2.06576 2.67068 2.66529 2.66056 2.06546 2.66296 2.06637 2.66481 2.06477 2.67120 2.66735 2.06607 2.11661 2.17743 2.03633 2.06900 2.17342 2.05184 2.05793 2.06124 2.15030 2.07159 2.13266 2.03889 2.11163 2.10694 2.08401 2.09216 2.07249 2.10128 2.10941 2.07762 2.08276 2.12280 2.11217 2.03758 2.12787 2.08039 2.11948 2.08332 2.06974 2.11825 2.09500 2.07248 2.09214 2.11850 2.06357 2.11737 2.10221 2.10051 2.10044 2.08224 2.11670 2.07315 2.09333 -2.87882 0.27457 1.00823 -2.24445 2.58978 -0.54909 -0.58180 2.56251 3.12877 -0.01449 -0.01314 3.12678 -0.01446 3.12430 3.11587 -0.02855 3.13255 0.00364 0.00282 -3.12608 -3.11071 0.03045 0.03357 -3.10846 0.01690 -3.12494 -3.13744 0.00391 3.12661 -0.01328 -0.01455 3.12875 3.13149 -0.00986 -0.01182 3.13001 3.04793 -0.07284 0.02324 -3.09753 -3.04834 0.08121 -0.01890 3.11064 3.13931 -0.01040 -0.02282 3.11066 0.00165 -3.14002 -3.12770 0.01382 -0.00932 3.12707 3.14063 -0.00616 -3.13604 0.01063 0.00563 -3.13089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.002754 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.157555e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 7 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 19 21 10 15 8 8 9 9 11 14 11 12 13 16 22 14 23 16 17 18 24 19 25 20 26 21 21 27 1.806 1.8048 1.3886 1.4272 1.2924 1.2858 1.2914 1.2897 1.4851 1.4812 1.4282 1.4204 1.4058 1.4021 1.0931 1.4053 1.0931 1.4133 1.4104 1.4079 1.093 1.4092 1.0935 1.4102 1.0926 1.4136 1.4115 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 A42 A43 10 4 4 5 6 6 7 3 3 11 8 8 10 10 10 16 11 11 14 9 9 13 3 3 17 12 12 14 15 15 19 15 15 20 1 1 17 18 18 21 2 2 19 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 5 11 11 7 14 14 11 12 12 10 13 13 16 22 22 14 23 23 13 16 16 17 18 18 14 24 24 19 25 25 20 26 26 17 21 21 21 27 27 19 20 20 121.2651 124.7478 116.6797 118.5481 124.5269 117.5612 117.9119 118.11 123.1916 118.6947 122.1942 116.8237 120.9819 120.7205 119.4022 119.8733 118.7481 120.3879 120.864 119.0398 119.3316 121.6286 121.0191 116.7429 121.9187 119.1965 121.4397 119.3638 118.5876 121.3654 120.0363 118.7437 119.8733 121.3793 118.2349 121.3161 120.4473 120.3506 120.3458 119.3037 121.2773 118.7833 119.9388 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 10 10 4 4 5 5 6 6 7 7 3 3 12 12 3 3 11 11 8 8 10 10 10 10 22 22 11 11 23 23 9 9 13 13 3 3 18 18 3 3 17 17 15 15 25 25 15 15 26 26 1 1 17 17 18 18 27 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 15 15 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 12 17 18 10 13 10 13 13 16 13 16 8 13 8 13 16 22 16 22 14 23 14 23 14 24 14 24 9 16 9 16 12 24 12 24 19 25 19 25 20 26 20 26 1 21 1 21 21 27 21 27 2 20 2 20 2 19 2 -164.887 15.828 57.6902 -128.6769 148.4736 -31.3807 -33.2383 146.9074 179.2638 -0.837 -0.7417 179.1574 -0.8009 179.0474 178.5171 -1.6346 179.454 0.1789 0.1729 -179.1022 -178.2335 1.7518 1.9104 -178.1043 0.9571 -179.0468 -179.7712 0.2249 179.1492 -0.7476 -0.836 179.2672 179.4252 -0.571 -0.6783 179.3255 174.6309 -4.1761 1.3313 -177.4757 -174.6549 4.6551 -1.0838 178.2263 179.8704 -0.5943 -1.3063 178.229 0.095 -179.9096 -179.2042 0.7912 -0.5343 179.1659 179.9449 -0.3549 -179.6824 0.61 0.3222 -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|-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 0 0 323.04479999999984 AuxInfo=1/0/N:16,18,20,12,13,17,14,15,21,19,11,10,2,1,9,8,6,7,4,5,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:27ClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s4s5;s6s7;s3;s8s10;s10;s11;s9s13;s3;s12s14;s15;s15;s1s17;s18;s2s19s20;s12;s13;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101805 0.000000 5.132555 5.868777 0.000000 8.714366 9.798250 3.968455 0.000000 7.200384 7.909596 2.384617 2.165754 0.000000 8.811451 10.448970 6.279409 6.199967 7.020619 0.000000 9.730824 11.338589 6.258109 4.827560 6.221459 2.166155 0.000000 7.600409 8.586004 2.754491 1.218905 1.214689 6.026398 5.056231 0.000000 8.747806 10.344218 5.616658 5.033589 6.029744 1.219238 1.217367 4.965204 0.000000 5.649418 6.734529 1.360416 3.595714 2.786788 4.928515 4.948358 2.527405 4.260398 0.000000 6.915649 8.082730 2.337426 2.296062 2.304904 4.720125 4.133583 1.474761 3.769427 1.420561 0.000000 5.374016 6.619106 2.458125 4.756325 4.195380 4.106638 4.725565 3.819218 3.763115 1.411286 2.460666 0.000000 7.772087 9.139320 3.631205 2.708382 3.563116 3.563677 2.731842 2.481409 2.484403 2.436539 1.403055 2.826863 0.000000 7.555092 9.036476 4.141729 4.104602 4.721163 2.302112 2.304839 3.762951 1.475110 2.785367 2.418601 2.422568 1.397351 0.000000 3.965718 4.458646 1.416875 5.378088 3.664997 6.971743 7.307047 4.163964 6.508611 2.401715 3.657549 2.874562 4.833104 5.060583 0.000000 6.432470 7.863952 3.692325 4.955245 4.980208 2.723599 3.576525 4.293429 2.492357 2.415395 2.818749 1.383877 2.449176 1.414932 4.255560 0.000000 2.687112 3.998390 2.447433 6.165446 4.616867 7.103894 7.657726 5.004111 6.778469 3.081155 4.361154 3.173873 5.379719 5.410061 1.397314 4.459760 0.000000 4.519421 3.987992 2.377208 6.140912 4.254790 7.922212 8.274521 4.934164 7.482263 3.434797 4.598833 3.876470 5.799471 6.049959 1.398638 5.228604 2.464383 0.000000 1.708421 2.695440 3.695414 7.518941 5.847258 8.187984 8.931558 6.340904 7.986368 4.406800 5.728829 4.330719 6.733083 6.662643 2.384884 5.581532 1.397073 2.811083 0.000000 4.005071 2.691021 3.657245 7.501812 5.571918 8.906923 9.465717 6.289996 8.591933 4.665651 5.915244 4.872670 7.074893 7.193136 2.397579 6.214758 2.831526 1.396723 2.438163 0.000000 2.698695 1.708389 4.161075 8.099125 6.246725 9.018245 9.752159 6.885552 8.808019 5.049542 6.382250 5.051442 7.469495 7.450939 2.750272 6.357845 2.433234 2.419046 1.404194 1.400516 0.000000 4.587681 5.721783 2.746920 5.726511 4.873288 4.772579 5.689570 4.701571 4.641570 2.176985 3.450316 1.092127 3.918917 3.416105 2.587762 2.150738 2.661953 3.474032 3.576192 4.220166 4.253006 0.000000 8.781549 10.171699 4.512623 2.394909 3.895335 3.920979 2.441956 2.691207 2.713615 3.441937 2.176299 3.932991 1.106142 2.180525 5.800895 3.454085 6.379854 6.731198 7.753499 8.046590 8.487173 5.025043 0.000000 6.603832 8.083465 4.614286 6.025455 6.065037 2.400023 3.895947 5.392738 2.688295 3.422900 3.918217 2.166503 3.434110 2.173672 4.951582 1.099883 4.983121 5.862037 5.932970 6.689187 6.711779 2.499132 4.346574 0.000000 2.858670 4.868807 2.711583 5.920487 4.652971 6.616519 7.143642 4.853770 6.290507 3.002423 4.131385 3.023555 5.004587 4.993322 2.176821 4.128276 1.091091 3.450847 2.173494 3.922310 3.428712 2.706733 5.969925 4.647147 0.000000 5.610876 4.867257 2.578048 5.853431 3.978713 8.068708 8.244060 4.703608 7.544318 3.593315 4.539338 4.207317 5.748152 6.129981 2.165926 5.471918 3.442961 1.091825 3.902477 2.176624 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1.39405 1.41854 1.55790 1.63197 1.79325 1.79698 1.81435 5.82378 5.83192 5.86072 5.86368 5.89158 5.92689 8.75162 8.94027 22.19278 22.24957 22.46441 22.50167 22.52864 22.53800 22.59817 22.61024 22.64410 22.66910 22.73257 22.74382 31.30900 31.33651 41.45350 41.46911 41.53797 41.57981 41.59346 217.65975 217.86957 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 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0.26059 0.02890 -0.65984 0.25256 -0.88341 -0.07183 -0.07067 0.46908 0.00946 0.35341 -1.46721 0.26795 -0.25280 1.02121 -0.11464 0.58006 -1.59914 0.35727 -0.12871 0.79274 -0.36016 2.59335 1.26395 -0.16170 -1.12739 -1.08225 -1.16027 -0.81655 0.02059 2.62152 1.24407 -0.01028 0.14461 -0.23751 -0.11978 0.06660 0.00183 -0.03217 -0.04746 -0.00178 0.06915 -0.07768 -0.21586 0.15155 -0.06617 -0.03397 0.03517 -0.02078 -0.11211 -0.10332 -0.08362 0.01260 -0.00246 0.00212 0.00392 0.08883 -0.01085 0.00281 -0.00869 0.00176 -0.03710 -0.00464 0.00123 -0.04589 0.02935 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22403 0.97462 1.00942 1.09337 0.91896 1.80218 1.79499 1.79163 0.22676 0.22767 0.22775 0.92323 0.82803 0.78767 0.89589 0.78001 0.69123 0.74382 1.22403 0.97454 1.00959 1.09213 0.91831 1.78589 1.79930 1.80367 0.22814 0.22734 0.22677 0.71564 0.88262 0.94080 0.56833 0.86578 0.92983 1.13228 0.85929 0.94658 0.90555 0.97562 1.19829 1.28573 0.13716 0.34373 0.44998 1.13260 0.85892 0.98213 0.90708 1.04532 1.25528 1.05037 0.23407 0.35923 0.35029 1.13262 0.85886 0.98671 0.90502 0.99504 1.31387 1.03693 0.19056 0.37289 0.34714 1.13260 0.85893 0.98247 0.90525 1.37847 0.92526 1.04686 0.43061 0.16619 0.35211 1.13260 0.85892 0.98323 0.90611 1.10080 1.20510 1.04356 0.26442 0.32876 0.34774 1.15947 0.83053 0.89997 0.55122 0.97506 1.02157 0.99600 0.04994 0.19891 0.28785 1.15948 0.83052 0.90079 0.55292 1.02066 0.98107 0.98792 0.16581 0.07727 0.28962 1.17442 0.81387 0.78307 0.28581 0.80889 0.94042 0.80121 -0.06956 0.06523 0.17179 1.17426 0.81385 0.75512 0.40609 0.94110 0.79533 0.87407 -0.18210 -0.02301 0.22852 1.17427 0.81409 0.74978 0.51772 0.95588 0.90185 0.80139 0.08980 0.01120 0.24693 1.17436 0.81395 0.75440 0.60760 0.95841 0.93663 0.72585 0.18551 0.15983 0.18336 1.17432 0.81396 0.76416 0.36495 0.81576 0.92156 0.86388 -0.09276 -0.25638 0.22455 1.17440 0.81397 0.77444 0.30882 0.78048 0.83991 0.93512 -0.02553 0.09200 -0.09190 1.17440 0.81398 0.75698 0.58274 0.91495 0.97057 0.72619 0.09583 0.15034 0.19838 1.17429 0.81404 0.74848 0.51109 0.90290 0.84509 0.90533 0.08003 0.16886 0.19508 1.17434 0.81408 0.75299 0.54676 0.89577 0.84828 0.89384 0.07360 0.21177 0.17623 1.17432 0.81391 0.74652 0.62365 0.92917 0.84065 0.84443 -0.00286 0.14538 -0.03502 1.17437 0.81407 0.75500 0.50857 0.91572 0.81764 0.89035 0.06865 0.10438 0.10317 1.17431 0.81393 0.74574 0.63622 0.81753 0.87374 0.92602 -0.02507 0.15842 0.05633 0.50923 0.20465 0.49154 0.17506 0.50243 0.20542 0.50812 0.19172 0.50881 0.21323 0.50992 0.22306 4.5044 2.2541 -1.5249 5.2627 -159.3340 -150.9033 -125.3622 0.3268 -5.8947 2.9508 -14.1341 -5.7035 19.8376 0.3268 -5.8947 2.9508 -61.0017 -34.3858 -5.8337 -32.3516 -81.7426 -26.0879 -63.7049 -35.9227 -5.0539 -0.2387 -10608.7142 -2467.6555 -637.7663 -443.3972 -302.8652 -613.9753 -109.9058 -198.3871 -109.9884 -2179.6344 -1628.2179 -458.3939 0.2685 -54.6823 -212.9109 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 0 0 323.04479999999984 AuxInfo=1/0/N:16,18,20,12,13,17,14,15,21,19,11,10,2,1,9,8,6,7,4,5,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:27ClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s4s5;s6s7;s3;s8s10;s10;s11;s9s13;s3;s12s14;s15;s15;s1s17;s18;s2s19s20;s12;s13;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289267 0.000000 5.233383 6.027325 0.000000 8.420275 9.897669 4.058571 0.000000 7.700321 8.456561 2.699406 2.284257 0.000000 8.732143 10.619780 6.396890 6.325058 7.095152 0.000000 9.639821 11.553345 6.381756 4.897234 6.187210 2.284563 0.000000 7.619177 8.832929 2.873968 1.292426 1.285762 6.087625 5.048271 0.000000 8.631825 10.498295 5.685757 5.092957 6.016145 1.291436 1.289708 4.949092 0.000000 5.706379 6.924419 1.388578 3.627986 2.938635 5.026531 5.034209 2.550614 4.298330 0.000000 6.893645 8.274996 2.415950 2.366350 2.384091 4.791687 4.173483 1.485127 3.772254 1.428226 0.000000 5.451410 6.807457 2.470824 4.780304 4.321597 4.173879 4.803737 3.831576 3.780776 1.420357 2.450565 0.000000 7.690174 9.318217 3.711978 2.778951 3.563414 3.640837 2.768517 2.462919 2.487868 2.466388 1.405769 2.834352 0.000000 7.477112 9.198281 4.204704 4.165284 4.744651 2.373127 2.376046 3.756514 1.481154 2.817179 2.418966 2.428248 1.405310 0.000000 4.079337 4.604979 1.427213 5.411216 4.024687 7.083966 7.430630 4.275286 6.576932 2.454014 3.727617 2.925880 4.906137 5.124314 0.000000 6.435270 8.037984 3.741056 5.004129 5.064783 2.772436 3.652098 4.306724 2.498404 2.453142 2.822763 1.402078 2.460756 1.413280 4.321560 0.000000 2.766827 4.122486 2.469997 5.991238 5.022917 7.130022 7.673067 5.027171 6.752289 3.098401 4.346626 3.215759 5.349764 5.387930 1.410421 4.480181 0.000000 4.635250 4.097669 2.414014 6.375476 4.607479 8.119626 8.517187 5.162645 7.653243 3.548382 4.772889 3.967753 5.987927 6.209619 1.407889 5.356102 2.463980 0.000000 1.805989 2.811469 3.740883 7.370007 6.290302 8.206563 8.955036 6.399828 7.965417 4.452030 5.743516 4.391200 6.723759 6.652749 2.424278 5.612463 1.409173 2.829544 0.000000 4.122341 2.775370 3.706023 7.683727 5.966572 9.077215 9.685768 6.506741 8.740030 4.776255 6.071969 4.967945 7.240446 7.332385 2.424917 6.332371 2.832106 1.410171 2.445804 0.000000 2.813089 1.804777 4.223634 8.120070 6.693827 9.116321 9.882498 7.038035 8.879183 5.142591 6.480950 5.143537 7.558422 7.525247 2.800473 6.442731 2.450044 2.447935 1.413552 1.411490 0.000000 4.761041 5.916805 2.725251 5.741899 5.025566 4.830910 5.772690 4.720683 4.660982 2.176409 3.441872 1.093106 3.927455 3.421624 2.619435 2.165052 2.753163 3.501755 3.684023 4.272769 4.348357 0.000000 8.641105 10.330233 4.588122 2.486392 3.838973 3.989129 2.448554 2.656777 2.708697 3.457427 2.173899 3.927387 1.093143 2.178534 5.861148 3.451928 6.318499 6.924646 7.710514 8.212934 8.558091 5.020488 0.000000 6.617589 8.242814 4.646096 6.065795 6.139153 2.428447 3.975864 5.398619 2.696175 3.451885 3.915317 2.181539 3.440097 2.169536 5.005097 1.092991 5.010851 5.961147 5.966386 6.782642 6.784476 2.516691 4.340378 0.000000 2.883971 4.984809 2.731537 5.586882 5.047475 6.578384 7.065973 4.792302 6.185439 2.978061 4.038681 3.041370 4.883379 4.896113 2.188707 4.104399 1.093472 3.456734 2.173484 3.925230 3.439645 2.813055 5.805336 4.648212 0.000000 5.727334 4.963267 2.616401 6.270979 4.266564 8.338279 8.580304 5.015855 7.796621 3.735699 4.787943 4.310862 6.025705 6.362102 2.169882 5.638337 3.446231 1.092627 3.921894 2.187921 3.445947 4.002298 6.893495 6.303907 4.349954 0.000000 4.980442 2.884873 4.587683 8.509100 6.635028 9.952078 10.573312 7.303998 9.630390 5.683573 6.944529 5.882542 8.127543 8.231254 3.422097 7.228013 3.925328 2.177562 3.431983 1.093317 2.167546 5.171567 9.085373 7.647504 5.018355 2.531522 0.000000 0.4422098 0.1137351 0.0992052 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= 224 224 224 224 224 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 10731 NPrTT= 55072 LenC2= 8668 LenP2D= 27643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 224 224 224 224 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1864.53153050931 -1864.47698963318 0.054540876135 -1865.01240770936 -0.535418076181 -1864.96448935738 0.047918351976 -1864.99440159027 -0.029912232889 -1865.06634526089 -0.071943670617 -1865.06816028786 -0.001815026966 -1865.06855076326 -0.000390475406 -1865.06871473254 -0.000163969283 -1865.06874265513 -0.000027922584 -1865.06883828927 -0.000095634142 -1865.06883673767 0.000001551596 -1865.06883876123 -0.000002023560 -1865.06883879804 -0.000000036806 -1865.06883897969 -0.000000181646 -1865.06883899622 -0.000000016536 -1865.06883899692 -0.000000000695 -1865.06883899694 -0.000000000028 -1865.06883899699 -0.000000000046 -1865.06883899698 0.000000000008 -1865.06883900 20 1.860162389709e+03 -8.025251872289e+03 2.485247133111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476693. IVT= 191392 IEndB= 191392 NGot= 939524096 MDV= 534873244 LenX= 534873244 LenY= 534816159 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77215016e+00 8.86821651e-01 -5.99961230e-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 26 27 17 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.010964523 0.029365016 0.038611295 0.046528029 0.018897655 -0.004449482 0.019746185 0.008109494 -0.001348450 -0.085854050 -0.050337959 0.015720613 0.085266320 -0.050359216 -0.006119485 -0.003664061 0.097850226 -0.009934202 -0.077626157 -0.060916853 0.010382887 -0.007103977 0.071367162 -0.006544652 0.064849485 -0.030279265 -0.000261836 -0.008478209 -0.008840313 0.001935736 -0.008767080 0.022638617 -0.001557695 0.009214522 -0.000279780 -0.000839870 -0.012043696 -0.012069890 0.001846351 0.016624850 -0.001122184 -0.000657384 -0.004671373 -0.007149741 -0.003399582 -0.014371034 0.012511753 -0.000815925 -0.002935782 -0.002504554 0.000213933 -0.000410728 -0.003467156 -0.003873956 -0.011086102 -0.017574169 -0.021083314 0.003093598 -0.002390144 -0.007253538 -0.025496283 -0.013689462 -0.002480789 0.000276287 -0.000556768 -0.000002490 0.006472043 0.004576938 -0.000881743 -0.000143430 -0.004252042 0.000294372 -0.000245330 0.000150796 0.001388605 -0.000830085 -0.000520448 0.000552644 0.000691535 0.000842287 0.000557958 0.097850226 0.027006451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1865.11046789317 -1865.11053542314 -0.000067529973 -1865.11053324881 0.000002174326 -1865.11053554536 -0.000002296543 -1865.11053511833 0.000000427028 -1865.11053621496 -0.000001096626 -1865.11053630695 -0.000000091989 -1865.11053630863 -0.000000001680 -1865.11053630879 -0.000000000166 -1865.11053630880 -0.000000000010 -1865.11053630879 0.000000000013 -1865.11053631 11 1.858471740256e+03 -7.945935441108e+03 2.446661416635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476693. IVT= 191392 IEndB= 191392 NGot= 939524096 MDV= 534873244 LenX= 534873244 LenY= 534816159 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.739693 -100.737299 -18.865151 -18.822685 -18.820655 -18.820442 -18.820314 -14.234583 -14.232350 -10.048188 -10.023011 -10.016049 -10.014790 -10.011181 -10.006573 -9.979577 -9.977593 -9.972756 -9.968826 -9.965463 -9.960671 -9.218559 -9.216168 -7.044823 -7.042420 -7.030481 -7.029781 -7.028087 -7.027405 -1.132422 -1.130497 -1.051552 -0.976494 -0.975563 -0.869504 -0.861561 -0.810935 -0.808081 -0.788757 -0.765682 -0.727970 -0.716344 -0.685222 -0.671222 -0.623166 -0.611969 -0.589532 -0.557935 -0.546948 -0.516166 -0.511587 -0.496004 -0.493190 -0.490275 -0.483081 -0.480295 -0.460773 -0.454954 -0.452865 -0.447513 -0.433512 -0.428811 -0.418713 -0.410615 -0.394880 -0.393067 -0.380316 -0.370773 -0.352682 -0.330084 -0.319817 -0.310575 -0.302548 -0.291500 -0.287102 -0.286661 -0.279249 -0.276977 -0.272847 -0.265496 -0.258498 -0.256356 -0.246952 -0.159850 -0.156414 -0.100584 -0.089304 -0.087827 -0.074186 -0.067879 -0.017655 0.002942 0.032709 0.038413 0.048276 0.059127 0.079304 0.087604 0.102638 0.111183 0.117230 0.121527 0.130236 0.132548 0.135556 0.147129 0.170281 0.176353 0.182342 0.192451 0.199726 0.208398 0.218504 0.233859 0.247615 0.257262 0.261071 0.270083 0.275240 0.281947 0.289576 0.296818 0.303632 0.307578 0.317259 0.320142 0.322524 0.326963 0.334653 0.340758 0.342950 0.346584 0.348543 0.355908 0.364838 0.366628 0.375140 0.382407 0.404061 0.412426 0.421562 0.428133 0.444003 0.464738 0.473553 0.476774 0.488060 0.491416 0.507141 0.511824 0.520628 0.534805 0.538013 0.547863 0.560754 0.563439 0.575902 0.584950 0.594837 0.605711 0.618135 0.626196 0.635763 0.648649 0.657300 0.658945 0.667510 0.676698 0.690500 0.692147 0.715871 0.719693 0.730515 0.742966 0.749885 0.787125 0.805331 0.811781 0.822469 0.858875 0.872331 0.883483 0.889231 0.899244 0.920170 0.924185 0.948468 0.959928 0.966144 1.006000 1.033436 1.046021 1.059593 1.087233 1.132202 1.167807 1.182723 1.210943 1.249068 1.280748 1.325750 1.366977 1.386783 1.401939 1.526268 1.549514 1.692291 1.739370 1.775978 5.824331 5.827151 5.861025 5.865959 5.888475 5.926365 8.714330 8.877203 22.182798 22.232868 22.451708 22.487257 22.520468 22.528346 22.582115 22.595021 22.621268 22.654138 22.712242 22.721536 31.302154 31.331691 41.427632 41.431647 41.511572 41.528683 41.541001 217.609763 217.790556 137.016847 137.016861 29.114604 29.116552 29.116771 29.116623 29.116800 22.047057 22.046754 15.956252 15.956553 15.956003 15.953319 15.955920 15.954024 15.952903 15.954177 15.953864 15.953506 15.954947 15.954411 21.398319 21.398306 20.478649 20.478649 20.497919 20.498348 20.497920 20.498337 2.495516 2.496521 2.559899 2.822212 2.816145 1.814523 1.732851 2.724921 2.090797 1.996668 1.819552 1.962942 2.160737 2.048765 2.114402 1.839586 1.559506 1.799896 2.163190 1.757292 2.400176 1.600037 1.475207 2.084260 1.689604 1.805388 1.784793 2.465384 2.145516 1.288582 1.699333 1.674757 1.894337 1.492799 1.330362 1.729749 1.771035 1.494895 1.775484 1.711620 1.904657 1.825072 2.288966 1.379710 2.544661 2.481586 2.430713 2.113148 2.024426 2.390778 1.782464 2.587914 2.421235 2.060107 2.447118 2.566788 1.552017 1.657643 1.780472 2.474045 2.284053 2.932818 2.684000 2.870253 1.890221 2.078659 3.177854 1.935968 1.677887 1.318660 1.593429 2.058249 1.550175 2.301355 2.359412 2.246390 1.264021 1.597170 2.519330 2.250652 1.553450 2.104723 2.180876 2.148841 1.719480 1.437034 1.399178 1.467358 1.507850 1.777476 1.894568 1.637354 1.588803 1.469180 1.799474 1.697751 1.941707 1.992991 2.009284 1.619374 2.242200 2.017017 1.821305 1.882630 2.363079 2.140675 1.991805 1.679021 1.881639 1.910238 1.904221 2.048195 2.080789 1.990219 2.112307 2.504828 2.354968 2.123851 2.367543 2.342736 2.418530 2.402137 2.612479 2.209632 3.066515 2.416283 3.116067 2.540922 2.661294 2.260095 2.295448 2.540291 2.881458 3.063754 2.519217 2.518284 2.553568 2.515917 2.516248 2.852662 2.775533 2.421077 2.561960 2.474720 2.383743 2.365930 2.361629 2.506832 2.739850 2.564930 2.840677 2.784019 2.507432 2.838861 2.817407 2.894477 2.755775 2.813011 2.869513 3.041054 3.072505 2.996566 3.388159 3.038532 2.908790 3.128359 3.428534 2.620173 3.396389 2.703124 3.114699 3.594591 3.874059 3.104326 3.079660 4.857323 4.955055 5.326068 5.363164 5.503430 16.524474 16.518488 16.514290 16.575276 16.578106 16.511337 34.832403 34.911152 57.408798 57.406738 57.404987 57.410543 57.407332 57.404947 57.395071 57.398176 57.396237 57.400873 57.384870 57.383748 80.066744 80.066781 105.851843 105.851101 105.840389 105.839507 105.837929 561.850245 562.047783 1.858471740256D+03 PT5699.600S 2018-01-21T02:56:39.000+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 26 27 Cl Cl O O O O O N N C C C C C C C C C C C C H H H H H H 0.058742 0.063476 -0.234210 -0.175303 -0.139642 -0.178733 -0.171243 0.029473 0.033942 0.224857 0.216757 -0.262905 -0.499898 0.406013 0.398296 -0.384359 -0.345179 -0.387661 -0.080143 -0.151923 -0.177162 0.286119 0.333400 0.292141 0.300163 0.277967 0.267016 0.00000 -18.82044 -18.82031 -14.23458 -14.23235 -10.04819 -10.02301 -10.01605 -10.01479 -10.01118 -10.00657 -9.97958 -9.97759 -9.97276 -9.96883 -9.96546 -9.96067 -9.21856 -9.21617 -7.04482 -7.04242 -7.03048 -7.02978 -7.02809 -7.02741 -1.13242 -1.13050 -1.05155 -0.97649 -0.97556 -0.86950 -0.86156 -0.81093 -0.80808 -0.78876 -0.76568 -0.72797 -0.71634 -0.68522 -0.67122 -0.62317 -0.61197 -0.58953 -0.55794 -0.54695 -0.51617 -0.51159 -0.49600 -0.49319 -0.49028 -0.48308 -0.48030 -0.46077 -0.45495 -0.45287 -0.44751 -0.43351 -0.42881 -0.41871 -0.41061 -0.39488 -0.39307 -0.38032 -0.37077 -0.35268 -0.33008 -0.31982 -0.31058 -0.30255 -0.29150 -0.28710 -0.28666 -0.27925 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0.60639 -0.03226 -0.96544 -0.13739 2.33103 1.88971 -0.18609 -0.71048 -1.28278 -0.95965 -0.78766 -0.38387 2.85549 0.66898 0.05792 -0.21003 0.10176 0.05441 -0.25277 -0.03193 -0.00664 -0.00332 -0.03537 0.06489 0.08488 -0.23250 0.15021 -0.06573 -0.03386 0.03600 -0.01776 -0.14153 -0.05669 -0.07782 -0.00644 0.00737 -0.00854 0.01226 0.08591 -0.01123 -0.00310 -0.00745 0.00475 -0.02742 -0.02555 0.00482 -0.04899 0.02900 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22399 0.97497 1.00973 1.09546 0.92326 1.80294 1.79525 1.78896 0.22701 0.22802 0.22839 0.92899 0.82657 0.74818 0.93464 0.81843 0.68896 0.74385 1.22400 0.97490 1.00986 1.09485 0.92129 1.78454 1.79909 1.80356 0.22870 0.22768 0.22706 0.69228 0.87591 0.93596 0.60207 0.88631 0.94933 1.13227 0.85936 0.94287 0.90908 0.96128 1.19509 1.29311 0.14767 0.35383 0.45301 1.13278 0.85880 0.99376 0.93221 1.00294 1.29179 0.98425 0.28828 0.40457 0.29624 1.13280 0.85876 0.99664 0.92883 0.99506 1.24710 1.03344 0.27634 0.37171 0.32169 1.13277 0.85881 0.99259 0.92970 1.36830 0.87325 1.04192 0.44908 0.18406 0.36764 1.13277 0.85880 0.99324 0.93043 1.06449 1.18685 1.03130 0.28366 0.35057 0.35964 1.15965 0.83050 0.89269 0.64979 0.95922 0.99260 0.95947 0.16800 0.17908 0.19833 1.15966 0.83047 0.89438 0.64317 0.99140 0.95518 0.96485 0.15779 0.07780 0.30357 1.17445 0.81390 0.77925 0.31096 0.79670 0.92807 0.80460 -0.06159 0.06583 0.16514 1.17431 0.81388 0.75723 0.40655 0.93777 0.78091 0.87189 -0.17667 -0.06150 0.20882 1.17431 0.81410 0.75036 0.53539 0.94882 0.89711 0.79419 0.09954 0.01283 0.24735 1.17436 0.81395 0.75671 0.60464 0.95146 0.92966 0.73854 0.17248 0.15007 0.18333 1.17435 0.81399 0.76531 0.36617 0.81035 0.91609 0.86059 -0.11010 -0.23603 0.20796 1.17443 0.81402 0.77358 0.31863 0.77542 0.83415 0.92831 -0.03097 0.11271 -0.07346 1.17440 0.81400 0.75797 0.58043 0.90382 0.96986 0.73311 0.10029 0.14959 0.19493 1.17432 0.81406 0.74992 0.52045 0.90366 0.83683 0.89791 0.08951 0.16436 0.18114 1.17436 0.81410 0.75358 0.55524 0.88795 0.84362 0.89383 0.06247 0.20993 0.18314 1.17445 0.81394 0.74193 0.67167 0.91880 0.82094 0.80760 -0.03619 0.15140 -0.02788 1.17439 0.81409 0.75653 0.51649 0.91695 0.81128 0.88368 0.08369 0.10749 0.08958 1.17444 0.81397 0.74107 0.68594 0.78666 0.85203 0.91231 -0.02714 0.15658 0.03548 0.50884 0.20438 0.49648 0.16923 0.50396 0.19819 0.50650 0.19439 0.50773 0.21214 0.50874 0.22142 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 26 27 Cl Cl O O O O O N N C C C C C C C C C C C C H H H H H H 0.012405 0.018760 -0.247584 -0.185628 -0.162352 -0.198111 -0.191739 0.010656 0.021754 0.222687 0.286809 -0.273996 -0.475200 0.431331 0.373185 -0.378411 -0.332167 -0.378221 -0.036673 -0.154194 -0.131329 0.286782 0.334282 0.297852 0.299118 0.280133 0.269848 0.00000 1.77913110e+00 7.98207303e-01 -8.44229175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5221 2.0288 -2.1458 5.4009 -160.0797 -152.5559 -128.2652 0.0628 -4.8633 1.7291 -13.1127 -5.5890 18.7017 0.0628 -4.8633 1.7291 -59.1407 -37.4789 -20.7222 -32.5054 -99.0651 -50.1093 -58.5837 -29.6714 -10.4501 -5.3092 -10867.0740 -2547.8379 -746.9548 -421.6976 -313.2434 -627.8414 -150.2494 -220.6236 -138.0058 -2226.6730 -1695.4572 -506.8977 -4.1725 -42.7644 -231.9717 0 -1865.1105363 2.876E-9 2.224E-5 -9.749007,-4.1552543,13.9042613,0.0466929,-3.6157267,1.2855147 C01 [X(C12H6Cl2N2O5)] 1.7791311 0.7982073 -0.8442292 @ 0.000002782 0.000011906 0.000008685 0.000004807 0.000001316 -0.000001442 -0.000039061 -0.000025823 0.000085990 0.000000901 0.000037855 0.000003700 0.000011805 0.000038614 -0.000013958 0.000001028 -0.000000154 -0.000017938 -0.000038707 -0.000031482 -0.000005653 0.000002692 -0.000059788 0.000034828 0.000045988 0.000028688 0.000022548 -0.000017595 0.000009841 -0.000052625 0.000000212 0.000013099 -0.000027331 -0.000000041 -0.000001764 0.000021420 0.000061551 0.000004799 0.000009049 -0.000056881 0.000008695 -0.000009909 0.000028528 -0.000004390 -0.000035261 0.000017111 -0.000007632 -0.000011555 -0.000011833 -0.000017604 -0.000000770 0.000008919 0.000011292 -0.000004889 -0.000000350 0.000001079 -0.000005131 -0.000013099 -0.000011742 -0.000005277 0.000008052 0.000005285 0.000005187 0.000001355 -0.000002915 -0.000000985 -0.000012689 -0.000003820 0.000001639 -0.000000201 0.000001916 -0.000001400 -0.000004275 0.000002476 0.000000020 -0.000002235 -0.000006182 0.000001009 0.000001234 -0.000003564 0.000000049 323.04479999999984 AuxInfo=1/0/N:16,18,20,12,13,17,14,15,21,19,11,10,2,1,9,8,6,7,4,5,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:27ClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s4s5;s6s7;s3;s8s10;s10;s11;s9s13;s3;s12s14;s15;s15;s1s17;s18;s2s19s20;s12;s13;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243305 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H6Cl2N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.04479999999984 0 1 AuxInfo=1/0/N:16,18,20,12,13,17,14,15,21,19,11,10,2,1,9,8,6,7,4,5,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:27ClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s4s5;s6s7;s3;s8s10;s10;s11;s9s13;s3;s12s14;s15;s15;s1s17;s18;s2s19s20;s12;s13;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3277.inp" -scrdir="/scratch/" chk=000243305-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 000243305 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 35 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 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 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| 0.000098 0.000032 0.041175 0.017251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.6917203250 238 552 238 83 83 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 27 27 27 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 0 0 323.04479999999984 AuxInfo=1/0/N:16,18,20,12,13,17,14,15,21,19,11,10,2,1,9,8,6,7,4,5,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:27ClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s4s5;s6s7;s3;s8s10;s10;s11;s9s13;s3;s12s14;s15;s15;s1s17;s18;s2s19s20;s12;s13;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289268 0.000000 5.233383 6.027326 0.000000 8.420275 9.897670 4.058572 0.000000 7.700321 8.456562 2.699406 2.284258 0.000000 8.732143 10.619781 6.396890 6.325058 7.095151 0.000000 9.639820 11.553345 6.381756 4.897233 6.187209 2.284563 0.000000 7.619176 8.832929 2.873968 1.292427 1.285762 6.087626 5.048271 0.000000 8.631825 10.498295 5.685757 5.092957 6.016144 1.291436 1.289708 4.949093 0.000000 5.706380 6.924420 1.388579 3.627986 2.938634 5.026531 5.034208 2.550614 4.298329 0.000000 6.893645 8.274997 2.415950 2.366350 2.384091 4.791687 4.173483 1.485127 3.772254 1.428226 0.000000 5.451411 6.807457 2.470824 4.780304 4.321596 4.173878 4.803736 3.831576 3.780775 1.420357 2.450564 0.000000 7.690174 9.318217 3.711979 2.778950 3.563413 3.640838 2.768517 2.462918 2.487868 2.466388 1.405768 2.834351 0.000000 7.477112 9.198282 4.204704 4.165284 4.744651 2.373127 2.376046 3.756515 1.481154 2.817179 2.418966 2.428248 1.405311 0.000000 4.079337 4.604979 1.427213 5.411216 4.024686 7.083966 7.430629 4.275285 6.576931 2.454014 3.727617 2.925880 4.906136 5.124313 0.000000 6.435270 8.037985 3.741057 5.004129 5.064783 2.772436 3.652097 4.306725 2.498403 2.453143 2.822764 1.402078 2.460756 1.413280 4.321560 0.000000 2.766828 4.122487 2.469997 5.991238 5.022917 7.130022 7.673066 5.027170 6.752289 3.098401 4.346626 3.215759 5.349763 5.387930 1.410420 4.480181 0.000000 4.635250 4.097669 2.414014 6.375476 4.607479 8.119626 8.517187 5.162645 7.653243 3.548383 4.772890 3.967753 5.987927 6.209619 1.407889 5.356103 2.463980 0.000000 1.805989 2.811469 3.740883 7.370007 6.290303 8.206564 8.955036 6.399828 7.965417 4.452031 5.743517 4.391200 6.723759 6.652750 2.424278 5.612463 1.409174 2.829544 0.000000 4.122341 2.775371 3.706023 7.683727 5.966572 9.077215 9.685768 6.506740 8.740029 4.776255 6.071969 4.967946 7.240446 7.332385 2.424917 6.332372 2.832106 1.410170 2.445804 0.000000 2.813089 1.804777 4.223633 8.120070 6.693827 9.116322 9.882498 7.038035 8.879183 5.142591 6.480951 5.143538 7.558422 7.525247 2.800473 6.442731 2.450044 2.447935 1.413552 1.411491 0.000000 4.761041 5.916805 2.725250 5.741899 5.025566 4.830910 5.772690 4.720683 4.660982 2.176409 3.441872 1.093107 3.927455 3.421625 2.619434 2.165053 2.753162 3.501754 3.684022 4.272769 4.348356 0.000000 8.641105 10.330234 4.588122 2.486392 3.838973 3.989129 2.448553 2.656778 2.708697 3.457427 2.173900 3.927387 1.093143 2.178534 5.861148 3.451928 6.318499 6.924646 7.710514 8.212934 8.558091 5.020489 0.000000 6.617589 8.242815 4.646096 6.065795 6.139153 2.428447 3.975864 5.398619 2.696175 3.451885 3.915317 2.181539 3.440098 2.169536 5.005096 1.092990 5.010850 5.961147 5.966386 6.782642 6.784476 2.516691 4.340378 0.000000 2.883971 4.984809 2.731537 5.586883 5.047475 6.578384 7.065973 4.792302 6.185439 2.978062 4.038682 3.041370 4.883379 4.896114 2.188706 4.104400 1.093472 3.456734 2.173484 3.925230 3.439644 2.813054 5.805336 4.648212 0.000000 5.727334 4.963267 2.616400 6.270979 4.266563 8.338279 8.580303 5.015854 7.796620 3.735699 4.787943 4.310861 6.025704 6.362102 2.169881 5.638337 3.446231 1.092627 3.921893 2.187921 3.445947 4.002297 6.893495 6.303906 4.349954 0.000000 4.980443 2.884873 4.587682 8.509100 6.635028 9.952078 10.573311 7.303998 9.630390 5.683573 6.944529 5.882542 8.127543 8.231254 3.422097 7.228014 3.925328 2.177561 3.431982 1.093317 2.167546 5.171567 9.085373 7.647504 5.018355 2.531522 0.000000 C12H6Cl2N2O5 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 0 0 323.04479999999984 AuxInfo=1/0/N:16,18,20,12,13,17,14,15,21,19,11,10,2,1,9,8,6,7,4,5,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:27ClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s4s5;s6s7;s3;s8s10;s10;s11;s9s13;s3;s12s14;s15;s15;s1s17;s18;s2s19s20;s12;s13;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4422098 0.1137351 0.0992052 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= 10731 NPrTT= 55072 LenC2= 8668 LenP2D= 27643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 223 223 224 224 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1864.54106359784 -1864.73248296663 -0.191419368796 -1865.05030181502 -0.317818848387 -1865.04061938635 0.009682428674 -1864.98636775708 0.054251629269 -1865.10852761381 -0.122159856734 -1865.10997703943 -0.001449425619 -1865.11009363600 -0.000116596569 -1865.11040586134 -0.000312225341 -1865.11043113286 -0.000025271524 -1865.11053257834 -0.000101445476 -1865.11053181938 0.000000758953 -1865.11053239239 -0.000000573006 -1865.11053208369 0.000000308705 -1865.11053301423 -0.000000930545 -1865.11053305111 -0.000000036875 -1865.11053305492 -0.000000003810 -1865.11053305578 -0.000000000861 -1865.11053305582 -0.000000000045 -1865.11053305581 0.000000000014 -1865.11053306 20 1.858471760051e+03 -7.945935370309e+03 2.446661356877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477077. IVT= 191776 IEndB= 191776 NGot= 939524096 MDV= 534872860 LenX= 534872860 LenY= 534815775 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= 28441 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411293692. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.53D-14 1.19D-09 XBig12= 8.55D+02 1.44D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.53D-14 1.19D-09 XBig12= 9.55D+02 1.04D+01. 81 vectors produced by pass 2 Test12= 1.53D-14 1.19D-09 XBig12= 2.93D+00 2.17D-01. 81 vectors produced by pass 3 Test12= 1.53D-14 1.19D-09 XBig12= 6.09D-03 9.91D-03. 80 vectors produced by pass 4 Test12= 1.53D-14 1.19D-09 XBig12= 2.69D-06 1.13D-04. 29 vectors produced by pass 5 Test12= 1.53D-14 1.19D-09 XBig12= 3.40D-10 1.72D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.19D-09 XBig12= 5.28D-14 2.81D-08. 1 vectors produced by pass 7 Test12= 1.53D-14 1.19D-09 XBig12= 2.34D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 437 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.676 -6.333 186.741 20.878 -7.379 117.110 580.809 -5.226 439.843 95.322 -16.197 252.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2039.500S 2018-01-21T03:05:18.000+01:00 -100.73969 -100.73731 -18.86516 -18.82269 -18.82066 -18.82044 -18.82031 -14.23459 -14.23235 -10.04819 -10.02301 -10.01605 -10.01479 -10.01118 -10.00657 -9.97958 -9.97759 -9.97275 -9.96882 -9.96546 -9.96067 -9.21856 -9.21617 -7.04482 -7.04243 -7.03048 -7.02978 -7.02809 -7.02741 -1.13242 -1.13049 -1.05155 -0.97650 -0.97556 -0.86950 -0.86156 -0.81094 -0.80808 -0.78876 -0.76568 -0.72797 -0.71634 -0.68522 -0.67122 -0.62317 -0.61197 -0.58953 -0.55793 -0.54695 -0.51616 -0.51159 -0.49601 -0.49319 -0.49027 -0.48308 -0.48030 -0.46077 -0.45495 -0.45287 -0.44751 -0.43351 -0.42881 -0.41871 -0.41061 -0.39488 -0.39307 -0.38032 -0.37077 -0.35268 -0.33009 -0.31982 -0.31057 -0.30255 -0.29150 -0.28710 -0.28666 -0.27925 -0.27698 -0.27285 -0.26550 -0.25850 -0.25636 -0.24695 -0.15985 -0.15641 -0.10059 -0.08930 -0.08783 -0.07418 -0.06788 -0.01766 0.00294 0.03271 0.03841 0.04828 0.05913 0.07930 0.08761 0.10264 0.11119 0.11723 0.12154 0.13024 0.13255 0.13556 0.14713 0.17030 0.17636 0.18234 0.19246 0.19975 0.20840 0.21850 0.23387 0.24766 0.25729 0.26108 0.27010 0.27525 0.28193 0.28956 0.29680 0.30366 0.30758 0.31726 0.32022 0.32250 0.32698 0.33463 0.34078 0.34297 0.34658 0.34855 0.35591 0.36484 0.36663 0.37514 0.38242 0.40404 0.41243 0.42154 0.42811 0.44400 0.46472 0.47354 0.47675 0.48807 0.49141 0.50712 0.51181 0.52060 0.53481 0.53798 0.54786 0.56074 0.56343 0.57591 0.58494 0.59485 0.60572 0.61816 0.62613 0.63575 0.64863 0.65730 0.65894 0.66752 0.67671 0.69048 0.69212 0.71585 0.71968 0.73049 0.74295 0.74988 0.78713 0.80532 0.81174 0.82244 0.85888 0.87233 0.88348 0.88922 0.89925 0.92017 0.92417 0.94846 0.95992 0.96613 1.00601 1.03344 1.04608 1.05960 1.08723 1.13223 1.16785 1.18271 1.21095 1.24908 1.28077 1.32578 1.36702 1.38679 1.40196 1.52628 1.54954 1.69232 1.73940 1.77598 5.82428 5.82713 5.86100 5.86596 5.88847 5.92631 8.71431 8.87719 22.18280 22.23287 22.45171 22.48726 22.52047 22.52835 22.58212 22.59502 22.62127 22.65414 22.71225 22.72154 31.30215 31.33169 41.42764 41.43164 41.51157 41.52868 41.54100 217.60976 217.79055 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 26 27 Cl Cl O O O O O N N C C C C C C C C C C C C H H H H H H 0.012464 0.018797 -0.247539 -0.185623 -0.162332 -0.198115 -0.191753 0.010682 0.021759 0.222741 0.286635 -0.274032 -0.475143 0.431322 0.373014 -0.378453 -0.331987 -0.378151 -0.036862 -0.154075 -0.131400 0.286823 0.334302 0.297884 0.299090 0.280128 0.269823 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 18 19 20 21 Cl Cl O O O O O N N C C C C C C C C C C C C 0.012464 0.018797 -0.247539 -0.185623 -0.162332 -0.198115 -0.191753 0.010682 0.021759 0.222741 0.286635 0.012791 -0.140841 0.431322 0.373014 -0.080569 -0.032897 -0.098023 -0.036862 0.115748 -0.131400 0.00000 -1.83963778e+00 -3.37461451e-01 -1.00875238e+00 3.03676222e+02 -6.33255127e+00 1.86740556e+02 2.08784791e+01 -7.37866652e+00 1.17110462e+02 -6.5838 -0.8072 -0.0024 -0.0020 -0.0014 3.2967 16.8082 24.1752 35.5407 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 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|A|A|A|A|A|A 16.7353 24.1671 35.5373 43.3704 55.1454 93.7446 105.2332 137.3097 148.6832 168.2001 183.7353 200.0219 230.0805 289.1727 301.2628 311.4452 341.0452 358.0067 398.0376 420.0648 441.0691 447.2535 462.7661 491.2011 514.9365 552.5856 577.8939 628.2381 640.2024 651.3844 668.2918 682.8778 697.7308 711.8767 745.3428 755.9058 768.4355 821.4014 840.7554 860.9411 879.8362 896.7219 951.8982 953.5029 991.5644 1003.3910 1054.9299 1107.2316 1112.9739 1129.4876 1146.5048 1168.6871 1203.0805 1215.8302 1238.2866 1247.6491 1258.1088 1357.1397 1363.7767 1376.2705 1383.5879 1401.8345 1427.0375 1445.9931 1466.4400 1575.4684 1582.4349 1592.4851 1609.3342 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