Gaussian 09 GINC-KIMIK2031 CBGUSER 000145838 EM64L-G09RevD.01 2-Oct-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 295.0346999999998 0 1 AuxInfo=1/0/N:18,11,12,15,16,14,9,13,10,19,17,1,2,7,8,3,4,5,6/E:(2,3)(4,5)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1/rA:27ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s5s6;;s3s9;s9;s9;s8;s7s10;s11s13;s12s13;s4s7;s14;s1s2s17;s11;s12;s15;s16;s7;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21673.inp" -scrdir="/scratch/" chk=000145838.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 000145838 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 14 14 12 12 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 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 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 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 1 2 3 4 5 6 7 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 19 10 17 8 8 14 17 24 13 10 11 12 14 15 20 16 21 15 16 18 22 23 19 25 26 27 1.7661 1.7516 1.2029 1.2113 1.2202 1.2192 1.4283 1.4021 1.0249 1.4846 1.5018 1.402 1.4008 1.525 1.3951 1.0911 1.3969 1.0976 1.4031 1.4014 1.3368 1.0956 1.0962 1.5356 1.0804 1.0819 1.1222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 17 5 5 6 10 10 11 3 3 9 9 9 15 9 9 16 8 8 15 7 7 10 11 11 13 12 12 13 4 4 7 14 14 25 1 1 1 2 2 17 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 17 17 17 18 18 18 19 19 19 19 19 19 17 24 24 6 13 13 11 12 12 9 14 14 15 20 20 16 21 21 15 16 16 10 18 18 13 22 22 13 23 23 7 19 19 25 26 26 2 17 27 17 27 27 123.6523 115.5578 120.7622 124.959 117.4387 117.6024 120.2138 118.8897 120.8851 123.7976 121.3262 114.7596 119.7287 120.5099 119.7613 119.78 119.8227 120.3899 119.1094 119.3259 121.5647 117.9397 121.405 120.6422 119.0553 121.0373 119.9073 118.9847 120.889 120.1263 122.732 122.4149 114.8044 124.6222 123.0681 112.2995 108.0923 110.8443 109.0401 108.8637 109.2106 110.7349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 24 24 14 14 24 24 5 5 6 6 11 11 12 12 10 10 12 12 10 10 11 11 3 3 9 9 9 9 20 20 9 9 21 21 8 8 16 16 8 8 15 15 7 7 10 10 4 4 4 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 14 14 17 17 17 17 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 10 18 10 18 4 19 4 19 15 16 15 16 3 14 3 14 15 20 15 20 16 21 16 21 7 18 7 18 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 25 26 25 26 1 2 27 1 2 27 -3.7913 177.5195 178.1123 -0.5769 -0.4483 177.0688 177.5531 -4.9298 -0.3306 179.5942 179.7141 -0.3611 -118.226 57.886 60.5554 -123.3327 178.4696 -1.4325 -0.2872 179.8108 -178.8329 2.1515 -0.06 -179.0756 -95.3574 83.3422 88.4248 -92.8755 0.3758 -179.7272 -179.7214 0.1756 0.3069 -179.7706 179.3168 -0.7608 179.7956 -0.1026 -0.1275 179.9743 179.8612 -0.0619 -0.2159 179.861 -0.9102 177.8394 -179.5643 -0.8146 -134.8396 -16.0726 104.003 47.6345 166.4015 -73.5229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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= 9591 NPrTT= 48626 LenC2= 8126 LenP2D= 25980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.53D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00334 0.00573 0.00915 0.01410 0.01558 0.01603 0.01673 0.01906 0.02074 0.02092 0.02097 0.02104 0.02107 0.02117 0.02342 0.02535 0.02954 0.03063 0.04034 0.04054 0.07316 0.09554 0.09959 0.14406 0.15825 0.15906 0.15974 0.15998 0.16001 0.16023 0.16195 0.19813 0.21824 0.22114 0.22949 0.23282 0.23615 0.24095 0.24453 0.24835 0.24999 0.25006 0.25068 0.25381 0.25609 0.26765 0.27712 0.28808 0.30480 0.31496 0.32162 0.33869 0.34017 0.34111 0.34176 0.34516 0.35640 0.35810 0.36064 0.38312 0.41702 0.41910 0.43523 0.44403 0.45290 0.45538 0.45754 0.46537 0.47386 0.58079 0.72091 0.95451 0.95642 1.02328 RFO step: Lambda=-3.54010345D-08. 1 2 3 0.00122524 0.00000104 0.00000000 0.00000096 0.00000004 0.00000004 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 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 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 3.55435 3.53491 2.38648 2.38675 2.43981 2.43848 2.69341 2.61417 1.93910 2.81029 2.84086 2.68261 2.68440 2.87352 2.66000 2.06759 2.65379 2.06718 2.66617 2.67118 2.57212 2.06501 2.06510 2.89676 2.07069 2.06378 2.06978 2.16256 2.05940 2.04350 2.16732 2.05800 2.05787 2.13165 2.05913 2.09096 2.10928 2.08169 2.08880 2.10097 2.09958 2.08247 2.10328 2.06849 2.11140 2.07251 2.07565 2.13502 2.07966 2.11862 2.08387 2.06854 2.12899 2.08565 2.06747 2.12967 2.08605 2.17717 2.07899 2.02649 2.13962 2.08408 2.05943 1.92141 1.95969 1.86912 1.91557 1.86661 1.92873 0.54590 -2.64476 -2.80313 0.28939 -0.02706 -3.13308 -2.96295 0.21421 -0.00605 3.13800 3.13533 -0.00381 -2.64790 0.40432 0.43581 -2.79515 3.09050 -0.03151 0.00782 -3.11419 -3.10136 0.04549 -0.01625 3.13060 -2.46290 0.72677 0.76664 -2.32688 0.00513 -3.13625 3.12733 -0.01404 0.01130 -3.12885 -3.13568 0.00735 3.13392 -0.00789 -0.01022 3.13116 3.14106 -0.00193 0.00202 -3.14097 0.04791 -3.10496 3.14032 -0.01255 2.41653 -1.72357 0.33089 -0.75852 1.38456 -2.84416 0.00002 0.00003 0.00002 0.00010 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00022 -0.00007 0.00003 0.00011 -0.00004 -0.00004 0.00004 -0.00003 0.00000 0.00004 0.00006 0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00002 0.00001 -0.00002 -0.00013 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00010 -0.00004 0.00014 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00013 -0.00014 -0.00009 0.00005 0.00003 0.00033 0.00036 -0.00012 -0.00008 -0.00006 -0.00019 0.00037 0.00024 0.00003 0.00003 -0.00002 -0.00002 0.00040 0.00044 0.00019 0.00023 -0.00037 -0.00040 -0.00016 -0.00019 0.00032 0.00032 0.00012 0.00012 0.00023 0.00020 0.00020 0.00017 0.00005 0.00008 0.00009 0.00011 0.00002 0.00003 0.00002 0.00003 0.00009 0.00007 0.00009 0.00007 -0.00013 -0.00014 -0.00013 -0.00014 0.00003 -0.00008 0.00006 -0.00005 0.00135 0.00139 0.00142 0.00147 0.00151 0.00154 0.00000 0.00010 -0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00002 0.00002 0.00008 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00006 0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00006 -0.00007 0.00010 0.00016 0.00014 -0.00002 -0.00005 -0.00003 0.00017 0.00015 0.00035 0.00010 0.00015 0.00011 0.00017 0.00021 0.00025 0.00008 0.00011 -0.00002 -0.00001 0.00012 0.00012 0.00001 0.00005 -0.00012 -0.00008 -0.00010 -0.00007 -0.00013 -0.00011 -0.00005 0.00001 -0.00006 0.00000 0.00006 0.00004 0.00002 -0.00001 0.00005 -0.00001 -0.00001 -0.00006 -0.00006 -0.00003 0.00000 0.00003 -0.00006 0.00010 -0.00008 0.00007 0.00021 0.00016 0.00010 0.00001 -0.00003 -0.00010 0.00022 0.00003 0.00002 0.00014 -0.00006 -0.00006 0.00008 -0.00001 0.00002 0.00012 0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00017 0.00001 0.00002 -0.00003 -0.00015 0.00005 -0.00001 0.00003 -0.00003 -0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00019 -0.00002 0.00021 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00007 -0.00001 -0.00001 0.00003 0.00001 0.00015 -0.00012 -0.00015 -0.00002 0.00013 0.00049 0.00050 -0.00014 -0.00013 -0.00009 -0.00002 0.00052 0.00060 0.00012 0.00018 0.00009 0.00015 0.00061 0.00069 0.00027 0.00035 -0.00038 -0.00042 -0.00004 -0.00007 0.00033 0.00037 0.00000 0.00004 0.00014 0.00013 0.00006 0.00006 0.00000 0.00008 0.00003 0.00012 0.00008 0.00006 0.00004 0.00002 0.00014 0.00007 0.00009 0.00001 -0.00019 -0.00017 -0.00013 -0.00011 -0.00002 0.00003 -0.00002 0.00003 0.00156 0.00156 0.00152 0.00148 0.00148 0.00145 3.55457 3.53493 2.38650 2.38689 2.43975 2.43842 2.69349 2.61415 1.93912 2.81041 2.84092 2.68264 2.68439 2.87352 2.66003 2.06757 2.65380 2.06718 2.66615 2.67117 2.57209 2.06500 2.06510 2.89659 2.07070 2.06380 2.06975 2.16240 2.05945 2.04350 2.16735 2.05797 2.05786 2.13160 2.05917 2.09096 2.10925 2.08174 2.08878 2.10098 2.09960 2.08244 2.10328 2.06854 2.11136 2.07250 2.07564 2.13504 2.07947 2.11861 2.08408 2.06853 2.12897 2.08569 2.06747 2.12967 2.08605 2.17711 2.07898 2.02656 2.13961 2.08406 2.05946 1.92142 1.95983 1.86900 1.91542 1.86659 1.92886 0.54639 -2.64426 -2.80327 0.28927 -0.02716 -3.13310 -2.96243 0.21481 -0.00593 3.13818 3.13542 -0.00366 -2.64730 0.40501 0.43608 -2.79480 3.09012 -0.03192 0.00778 -3.11427 -3.10103 0.04586 -0.01626 3.13064 -2.46276 0.72690 0.76670 -2.32682 0.00513 -3.13616 3.12737 -0.01393 0.01139 -3.12879 -3.13564 0.00737 3.13406 -0.00782 -0.01014 3.13117 3.14087 -0.00210 0.00189 -3.14108 0.04789 -3.10494 3.14030 -0.01253 2.41809 -1.72202 0.33241 -0.75704 1.38605 -2.84271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000013 0.007955 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.384205e-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 R26 R27 1 2 3 4 5 6 7 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 19 10 17 8 8 14 17 24 13 10 11 12 14 15 20 16 21 15 16 18 22 23 19 25 26 27 1.8809 1.8706 1.2629 1.263 1.2911 1.2904 1.4253 1.3834 1.0261 1.4871 1.5033 1.4196 1.4205 1.5206 1.4076 1.0941 1.4043 1.0939 1.4109 1.4135 1.3611 1.0928 1.0928 1.5329 1.0958 1.0921 1.0953 -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|-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 14 14 17 5 5 6 10 10 11 3 3 9 9 9 15 9 9 16 8 8 15 7 7 10 11 11 13 12 12 13 4 4 7 14 14 25 1 1 1 2 2 17 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 17 17 17 18 18 18 19 19 19 19 19 19 17 24 24 6 13 13 11 12 12 9 14 14 15 20 20 16 21 21 15 16 16 10 18 18 13 22 22 13 23 23 7 19 19 25 26 26 2 17 27 17 27 27 123.9055 117.9947 117.0841 124.1781 117.9149 117.907 122.1346 117.9796 119.8031 120.8529 119.2719 119.6796 120.3769 120.297 119.3167 120.5091 118.5158 120.9744 118.746 118.9261 122.3277 119.1555 121.3882 119.3972 118.5188 121.9822 119.499 118.4574 122.021 119.5216 124.7425 119.1176 116.1092 122.5914 119.4089 117.9967 110.0888 112.2818 107.0928 109.7542 106.9489 110.5079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 24 24 14 14 24 24 5 5 6 6 11 11 12 12 10 10 12 12 10 10 11 11 3 3 9 9 9 9 20 20 9 9 21 21 8 8 16 16 8 8 15 15 7 7 10 10 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 14 14 14 14 17 17 17 17 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 10 18 10 18 4 19 4 19 15 16 15 16 3 14 3 14 15 20 15 20 16 21 16 21 7 18 7 18 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 25 26 25 26 1 2 27 1 2 31.278 -151.5334 -160.6075 16.5811 -1.5506 -179.5125 -169.7645 12.2735 -0.3468 179.7941 179.641 -0.2182 -151.7137 23.166 24.9698 -160.1504 177.0727 -1.8053 0.448 -178.43 -177.6949 2.6064 -0.9312 179.37 -141.1137 41.6409 43.9252 -133.3202 0.294 -179.6936 179.1829 -0.8047 0.6477 -179.27 -179.661 0.4213 179.5602 -0.4518 -0.5857 179.4023 179.9695 -0.1107 0.1156 -179.9646 2.745 -177.9012 179.927 -0.7192 138.457 -98.7535 18.9588 -43.4599 79.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.0346999999998 AuxInfo=1/0/N:18,11,12,15,16,14,9,13,10,19,17,1,2,7,8,3,4,5,6/E:(2,3)(4,5)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1/rA:27ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s5s6;;s3s9;s9;s9;s8;s7s10;s11s13;s12s13;s4s7;s14;s1s2s17;s11;s12;s15;s16;s7;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847543 0.000000 6.129612 5.861298 0.000000 3.750305 2.846945 3.078825 0.000000 8.895448 8.881932 7.202915 7.167820 0.000000 8.695904 8.010066 7.053641 6.551753 2.163394 0.000000 3.014600 3.963014 3.292463 2.295642 7.691973 7.698309 0.000000 8.287229 7.962532 6.489148 6.263740 1.220202 1.219225 7.084194 0.000000 5.687235 5.611033 2.390048 2.973843 4.937361 4.942234 3.365639 4.256326 0.000000 5.334838 5.385794 1.202940 2.608924 6.413533 6.413064 2.531118 5.757835 1.501801 0.000000 6.270650 6.637319 3.447693 4.196980 4.126930 4.727196 4.082601 3.766835 1.401954 2.517922 0.000000 5.932472 5.225931 3.067209 2.825290 4.725566 4.134852 4.079725 3.768521 1.400846 2.500112 2.438048 0.000000 7.203377 6.938319 5.029546 4.950871 2.315690 2.316867 5.702473 1.484602 2.771727 4.273261 2.411659 2.410863 0.000000 4.371207 5.162288 2.383299 2.853663 7.086452 7.310512 1.428273 6.565196 2.549371 1.524975 3.114687 3.636695 5.120915 0.000000 7.016183 7.247171 4.664758 5.054823 2.733191 3.575385 5.231753 2.489860 2.418973 3.796687 1.395063 2.812859 1.403090 4.432899 0.000000 6.709999 5.972107 4.393368 3.983751 3.575230 2.739530 5.227945 2.491159 2.420200 3.786822 2.814293 1.396865 1.401383 4.815513 2.447664 0.000000 2.721598 2.676859 3.544145 1.211311 7.701500 7.324507 1.402136 6.919932 3.513733 2.926507 4.515786 3.725412 5.600860 2.495090 5.478948 4.843441 0.000000 5.098046 6.345578 3.181734 4.185352 7.461999 8.029020 2.411821 7.138334 3.373259 2.488106 3.454586 4.660252 5.748571 1.336813 4.780012 5.716153 3.707532 0.000000 1.766066 1.751617 5.004279 2.412378 8.805262 8.322854 2.476016 8.018519 4.991965 4.454757 5.921514 5.059180 6.814693 3.836684 6.779675 6.034814 1.535609 4.880896 0.000000 6.427193 7.176789 3.640843 4.745012 4.792168 5.690209 4.093169 4.643560 2.170021 2.735259 1.091052 3.426996 3.402795 2.950537 2.155849 3.905336 4.839446 2.851362 6.224258 0.000000 5.812743 4.650684 2.968176 2.307900 5.700975 4.815473 4.071806 4.658129 2.167097 2.697071 3.428511 1.097572 3.412223 3.855654 3.910284 2.169583 3.424982 5.039428 4.664736 4.328079 0.000000 7.688257 8.165671 5.564936 6.061802 2.420828 3.903142 5.998557 2.694081 3.420406 4.688581 2.173187 3.908333 2.168411 5.156260 1.095626 3.434225 6.379375 5.269045 7.635315 2.501565 5.005810 0.000000 7.184668 6.067136 5.157393 4.425707 3.910202 2.434135 5.989339 2.700967 3.420767 4.672328 3.910356 2.173702 2.169671 5.728606 3.436529 1.096169 5.389894 6.716822 6.431160 5.001400 2.514892 4.330999 0.000000 2.655374 4.296789 4.181551 3.204708 8.332948 8.474865 1.024881 7.814426 4.258699 3.441186 4.780862 5.039079 6.479242 2.086477 5.907361 6.116959 2.118106 2.576145 2.623033 4.628816 5.075720 6.562353 6.890291 0.000000 4.937843 6.620376 4.187499 4.827334 8.157306 8.824371 2.715061 7.908662 4.342650 3.505138 4.319293 5.593533 6.573136 2.143680 5.560627 6.602699 4.113287 1.080358 5.021010 3.635661 5.958696 5.940157 7.594191 2.445020 0.000000 6.157687 7.281701 3.248733 4.912827 7.334940 8.063726 3.413678 7.104454 3.497363 2.734629 3.345058 4.872118 5.747296 2.129745 4.653463 5.853939 4.619442 1.081882 5.888390 2.547204 5.356092 5.031885 6.900153 3.656413 1.795732 0.000000 2.381475 2.370879 5.250727 3.055236 9.803439 9.323386 2.884420 9.009418 5.693685 4.901880 6.679265 5.838584 7.748688 4.216174 7.654166 6.927247 2.199467 5.163283 1.122202 6.891969 5.349289 8.518471 7.331549 2.874243 5.220566 6.170595 0.000000 0.4454117 0.1663912 0.1437521 -18.78959 -14.22546 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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 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 -100.74424 -100.73088 -18.80126 -18.80094 -18.79490 -18.78959 -14.22546 -14.08486 -10.05851 -10.04536 -10.02479 -9.98737 -9.97553 -9.94604 -9.94201 -9.94113 -9.93890 -9.93412 -9.92531 -9.22534 -9.21179 -7.05124 -7.03824 -7.03717 -7.03635 -7.02316 -7.02267 -1.17702 -1.03862 -1.01635 -1.00692 -0.90900 -0.88417 -0.83071 -0.79245 -0.76474 -0.74440 -0.71573 -0.67149 -0.66558 -0.61422 -0.58897 -0.58404 -0.55739 -0.53327 -0.51906 -0.50663 -0.50356 -0.48877 -0.47657 -0.46244 -0.45011 -0.44113 -0.43339 -0.42822 -0.41830 -0.41605 -0.41084 -0.39777 -0.39304 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97425 1.01144 1.08972 0.91242 1.80370 1.79592 1.78869 0.22685 0.22776 0.22825 0.93985 0.83798 0.74691 0.94500 0.80524 0.60817 0.74385 1.22401 0.97435 1.01113 1.09418 0.90546 1.80292 1.79460 1.79066 0.22680 0.22766 0.22808 0.93157 0.82399 0.77222 0.91061 0.75254 0.64386 1.13249 0.85913 0.98137 0.84786 1.28279 1.03686 1.07281 0.37884 0.23472 0.27955 1.13245 0.85918 0.97477 0.84725 1.09628 1.17569 1.13923 0.28813 0.38053 0.28137 1.13260 0.85893 0.98226 0.90654 1.16793 1.15258 1.02929 0.33352 0.37952 0.24062 1.13260 0.85893 0.98275 0.90638 1.28251 1.05067 1.01607 0.39948 0.31825 0.23102 1.15916 0.83111 0.82642 0.74563 1.05286 1.04732 1.01368 0.30268 0.29644 0.17983 1.15950 0.83052 0.90152 0.55886 1.02084 0.99378 0.96842 0.20844 0.24959 0.07062 1.17435 0.81384 0.76332 0.39316 0.87798 0.81903 0.91874 -0.03140 0.09313 -0.20084 1.17452 0.81370 0.79001 0.41344 0.89783 0.80582 0.80109 0.12143 0.11798 0.14660 1.17435 0.81399 0.75269 0.54987 0.89080 0.81662 0.92303 0.06101 0.21933 0.14319 1.17438 0.81396 0.75705 0.55812 0.89895 0.79747 0.92106 0.05745 0.15020 0.15011 1.17438 0.81394 0.76953 0.36661 0.79917 0.83416 0.94990 0.01345 0.11896 -0.19291 1.17439 0.81404 0.76908 0.24271 0.81939 0.81145 0.94444 -0.00651 -0.01700 -0.05838 1.17436 0.81402 0.75384 0.55782 0.90633 0.79858 0.92141 0.14159 0.16718 0.13004 1.17436 0.81400 0.75323 0.57193 0.88572 0.81704 0.92335 0.10958 0.21607 0.12979 1.17444 0.81415 0.79188 0.17218 0.84644 0.83525 0.83952 0.01774 0.02272 0.10395 1.17427 0.81426 0.74296 0.62087 0.88247 0.88291 0.90996 0.31788 0.28008 0.14095 1.17435 0.81390 0.71155 0.98275 0.98705 0.84800 0.77710 0.29496 0.15014 0.09618 0.51585 0.23692 0.50681 0.20272 0.50620 0.20813 0.50566 0.20589 0.48766 0.18829 0.51626 0.23905 0.51497 0.23012 0.49388 0.16291 -5.8126 -1.3358 3.8857 7.1182 -131.1895 -134.2452 -116.7256 -8.6783 -6.3031 -7.0957 -3.8027 -6.8585 10.6612 -8.6783 -6.3031 -7.0957 -60.0862 -65.4614 21.3901 62.7903 -84.4020 14.4713 42.1378 -40.0874 24.4524 6.6257 -6877.1023 -2015.2308 -1049.1479 96.3624 -70.4439 301.7311 200.9326 -85.4145 208.8959 -1547.4247 -1263.6272 -484.2011 87.0222 -12.1325 102.7781 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 0 295.0346999999998 AuxInfo=1/0/N:18,11,12,15,16,14,9,13,10,19,17,1,2,7,8,3,4,5,6/E:(2,3)(4,5)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1/rA:27ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s5s6;;s3s9;s9;s9;s8;s7s10;s11s13;s12s13;s4s7;s14;s1s2s17;s11;s12;s15;s16;s7;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074696 0.000000 6.514052 6.368237 0.000000 3.912100 3.554568 3.604378 0.000000 8.747067 5.920806 7.340364 6.661277 0.000000 9.571051 6.992867 7.008720 6.653042 2.281190 0.000000 3.095767 3.395181 3.594487 2.345270 7.057854 7.625218 0.000000 8.619257 5.983851 6.490185 6.015535 1.291090 1.290388 6.691932 0.000000 5.921015 4.700685 2.408743 2.937732 5.021098 5.022315 3.109838 4.286267 0.000000 5.556649 5.170968 1.262869 2.827271 6.502034 6.484197 2.540752 5.787997 1.503321 0.000000 5.700510 3.993751 3.655251 3.504996 4.178659 4.803575 3.165207 3.779492 1.419577 2.558407 0.000000 6.979979 5.553309 2.867241 3.484646 4.803040 4.179936 4.355428 3.779384 1.420523 2.506318 2.457156 0.000000 7.520843 5.189056 5.034931 4.742036 2.382490 2.381806 5.334450 1.487139 2.799138 4.300983 2.422464 2.421147 0.000000 4.437756 4.659634 2.405197 2.901980 7.216752 7.571993 1.425289 6.713178 2.614571 1.520603 3.055877 3.870260 5.257985 0.000000 6.584072 4.291678 4.823427 4.396976 2.771782 3.649988 4.417035 2.494051 2.453062 3.843686 1.407613 2.837493 1.410876 4.455423 0.000000 7.718717 5.773830 4.252425 4.372934 3.654751 2.776479 5.336026 2.498627 2.452653 3.807209 2.839178 1.404324 1.413525 5.049979 2.474183 0.000000 2.841457 2.790553 4.015969 1.263012 6.812140 7.203337 1.383357 6.376038 3.243227 3.017618 3.404463 4.179876 5.105123 2.478877 4.412302 5.032050 0.000000 5.043618 5.716598 2.922677 4.185294 8.252148 8.681821 2.429994 7.800931 3.720262 2.489322 4.086712 4.951821 6.354620 1.361108 5.484849 6.159386 3.668492 0.000000 1.880879 1.870591 5.547283 2.414368 7.152139 7.793702 2.475860 6.917921 4.532400 4.511903 4.353775 5.408803 5.852987 3.832777 5.089981 6.015658 1.532898 4.872847 0.000000 5.150119 3.699031 3.978749 3.749396 4.831058 5.770040 2.696924 4.656342 2.186186 2.790769 1.094120 3.450983 3.414733 2.726361 2.164867 3.933187 3.271809 3.579665 4.094269 0.000000 7.404738 6.311022 2.560364 3.683968 5.783861 4.857698 4.779082 4.674218 2.167532 2.673771 3.438424 1.093903 3.424805 4.143052 3.931051 2.179443 4.565729 5.134160 5.890230 4.342205 0.000000 6.784198 4.261818 5.790407 5.157797 2.422733 3.968467 4.932239 2.687433 3.455760 4.745819 2.192007 3.929753 2.168643 5.129551 1.092754 3.452449 4.980317 6.072971 5.405473 2.522298 5.023467 0.000000 8.624469 6.650865 4.946198 5.117185 3.975737 2.431054 6.324856 2.694230 3.455520 4.694537 3.931520 2.189472 2.171312 6.017523 3.452253 1.092806 5.917019 7.117198 6.867305 5.025490 2.546780 4.334597 0.000000 2.595055 3.381452 4.468189 3.222505 7.569145 8.366139 1.026127 7.350766 3.998478 3.444539 3.804359 5.303739 6.057531 2.111251 4.991704 6.213923 2.063783 2.644941 2.578398 3.089061 5.779160 5.324473 7.232983 0.000000 4.718670 5.836198 3.991120 4.754903 8.948054 9.553721 2.710090 8.604768 4.659504 3.511609 4.831657 5.949325 7.192271 2.158711 6.201977 7.111175 4.011893 1.095762 4.958395 4.142599 6.175493 6.661824 8.099036 2.507365 0.000000 6.124612 6.670492 2.687090 4.886885 8.562714 8.844067 3.415717 8.037816 3.953193 2.670060 4.481072 5.033912 6.591056 2.122532 5.839908 6.276921 4.567974 1.092105 5.871314 4.110736 5.092852 6.489474 7.170836 3.722333 1.875337 0.000000 2.438924 2.427610 6.043975 2.556520 7.498214 7.941192 3.377850 7.194031 5.084420 5.118694 5.052202 5.732362 6.216915 4.630247 5.659637 6.269720 2.173893 5.724196 1.095281 4.969328 6.113014 6.024492 6.997029 3.598271 5.861481 6.679658 0.000000 0.4353373 0.1931754 0.1489558 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= 208 208 208 209 209 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 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= 9591 NPrTT= 48626 LenC2= 8211 LenP2D= 26232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 212 212 212 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1752.68529540133 -1751.89468012996 0.790615271371 -1746.54716703907 5.347513090894 -1752.71632736283 -6.169160323760 -1753.08057266715 -0.364245304324 -1753.11946961386 -0.038896946709 -1753.14451444727 -0.025044833415 -1753.14823175199 -0.003717304715 -1753.14978209065 -0.001550338657 -1753.15009345995 -0.000311369302 -1753.15031112167 -0.000217661723 -1753.15037734393 -0.000066222264 -1753.15039122541 -0.000013881472 -1753.15069513993 -0.000303914520 -1753.15069386457 0.000001275356 -1753.15069593722 -0.000002072650 -1753.15069595603 -0.000000018808 -1753.15069605065 -0.000000094622 -1753.15069605731 -0.000000006663 -1753.15069605934 -0.000000002025 -1753.15069605941 -0.000000000070 -1753.15069605944 -0.000000000031 -1753.15069606 22 1.748332826804e+03 -7.375275402120e+03 2.253169931651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28683932e+00 -5.25530976e-01 1.52874079e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009453442 0.021071119 0.046998758 0.003830293 0.024078125 -0.041707928 -0.014554961 -0.061062658 -0.049977501 0.041353446 -0.012207193 -0.048847276 0.052490853 -0.002315073 0.080642854 0.021491935 0.044757508 -0.082776827 0.003413494 -0.001728107 -0.001878800 -0.061313875 -0.035121783 0.002250043 -0.008264440 -0.005020971 -0.000771809 0.011570831 0.056084729 0.042848517 -0.000796663 -0.001297578 0.007234579 -0.001193156 0.000498334 -0.015028258 -0.006750587 -0.003904039 0.001191512 -0.008766036 0.012537605 -0.013350292 0.011400088 0.001685844 0.009341805 0.004944398 0.006066266 -0.010553130 -0.036830775 -0.005192723 0.055123428 0.001036433 -0.012132590 0.018679991 -0.014665737 -0.035693405 -0.008629757 -0.000679432 -0.000191126 0.001909258 0.002909772 -0.000740484 0.003891038 0.000057629 0.000558472 -0.001928506 0.000486655 -0.000423567 0.002283609 -0.000305444 0.003497288 -0.001962510 -0.009856569 0.006512642 0.005906436 0.006866014 -0.005840310 -0.003797820 0.011579275 0.005523676 0.002908587 0.082776827 0.025506205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1753.20015618075 -1753.20019531423 -0.000039133481 -1753.20019467734 0.000000636889 -1753.20027007702 -0.000075399681 -1753.20026892812 0.000001148896 -1753.20027043072 -0.000001502599 -1753.20027010068 0.000000330043 -1753.20027082577 -0.000000725086 -1753.20027089582 -0.000000070056 -1753.20027089658 -0.000000000756 -1753.20027089672 -0.000000000137 -1753.20027089674 -0.000000000019 -1753.20027089678 -0.000000000045 -1753.20027090 13 1.746918197665e+03 -7.379850792171e+03 2.256306678362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -100.746226 -100.741847 -18.809103 -18.808873 -18.796765 -18.784945 -14.219422 -14.091290 -10.063181 -10.056078 -10.025350 -9.996592 -9.989756 -9.958389 -9.951085 -9.950760 -9.948546 -9.944183 -9.942211 -9.224812 -9.220262 -7.050792 -7.046704 -7.036801 -7.036719 -7.032299 -7.031689 -1.118252 -1.011397 -0.981635 -0.963101 -0.913371 -0.850494 -0.830662 -0.782804 -0.762924 -0.748673 -0.719785 -0.675766 -0.672581 -0.619354 -0.598980 -0.590445 -0.563365 -0.537184 -0.515223 -0.496096 -0.485986 -0.476964 -0.465772 -0.459621 -0.449587 -0.436411 -0.434439 -0.430757 -0.416827 -0.413172 -0.406863 -0.396320 -0.392243 -0.379196 -0.371151 -0.351427 -0.341651 -0.328295 -0.321177 -0.313747 -0.304173 -0.297027 -0.278193 -0.273089 -0.267339 -0.264747 -0.259093 -0.249574 -0.246648 -0.234278 -0.153281 -0.125401 -0.112940 -0.095340 -0.075840 -0.062710 -0.020860 -0.000301 0.030584 0.046479 0.065654 0.077499 0.084471 0.087912 0.110554 0.116585 0.124261 0.127825 0.130260 0.144788 0.146698 0.165602 0.173236 0.179780 0.189880 0.193033 0.209499 0.211768 0.228624 0.242775 0.245254 0.258688 0.268126 0.279240 0.287170 0.291458 0.295591 0.303599 0.310031 0.314261 0.320858 0.325085 0.334551 0.341955 0.349880 0.353439 0.354251 0.366934 0.375237 0.388956 0.395566 0.402999 0.421390 0.441638 0.449598 0.455495 0.465213 0.469563 0.493869 0.499901 0.509597 0.517862 0.532047 0.534379 0.548544 0.560719 0.564921 0.587220 0.588848 0.598281 0.601728 0.620874 0.632437 0.663554 0.667258 0.670711 0.688184 0.698446 0.704729 0.717144 0.723932 0.727908 0.740140 0.753212 0.777494 0.780252 0.805370 0.816877 0.829540 0.845709 0.870465 0.879705 0.883225 0.900742 0.902399 0.929104 0.935518 0.981947 0.991085 1.017474 1.026593 1.034173 1.050086 1.069996 1.110596 1.139652 1.159657 1.192187 1.209241 1.252753 1.356878 1.370116 1.419893 1.458892 1.536894 1.618550 1.717893 1.735569 5.836050 5.857017 5.863509 5.867266 5.877287 5.890769 8.609317 8.659059 22.245094 22.353562 22.430267 22.500845 22.514658 22.541401 22.559213 22.617322 22.636429 22.688871 22.740700 31.334410 31.456710 41.439964 41.492927 41.536065 41.545489 217.487283 217.532167 137.017010 137.017023 29.116732 29.116821 29.116731 29.116748 22.046787 22.044265 15.957048 15.957612 15.955260 15.955693 15.954641 15.953391 15.953937 15.954074 15.953955 15.954107 15.954773 21.398416 21.398654 20.479526 20.479109 20.497765 20.497838 20.498005 20.498671 2.499046 2.449532 2.620858 2.820062 2.156971 2.358003 1.587174 3.163294 1.852548 1.812941 1.644077 1.875490 2.244974 1.696402 1.745228 1.568074 1.873834 1.466628 1.531539 2.028816 1.856476 1.708842 1.794146 1.730041 1.751063 1.803613 1.790939 1.417131 1.427369 1.590627 1.980303 1.739335 1.783819 1.822215 1.514839 1.434158 1.456947 2.038887 2.062318 2.384533 2.338961 2.537416 2.249538 1.675547 1.452602 2.385376 2.215484 1.717785 2.589232 2.369473 2.312194 2.078482 2.359323 2.803641 1.447538 1.814960 2.140234 2.220598 1.523395 2.548379 1.746325 1.778463 1.548893 1.823710 1.650662 1.571667 1.589126 1.786985 1.570635 1.846568 1.854796 1.562973 1.590546 1.656467 1.845373 1.988546 1.557399 1.695338 1.497586 1.824613 1.612175 2.404231 1.619719 1.562493 1.616317 1.839757 1.603220 1.457895 2.009237 1.355475 1.823546 2.168846 1.974763 1.773366 1.897809 1.985010 1.742452 1.989445 2.008747 1.981313 2.352062 1.859746 2.041816 2.165425 2.161579 2.443625 2.384436 2.266528 2.598505 2.622289 2.733334 2.060402 2.340007 2.596646 2.600976 2.500011 2.615332 2.552382 3.320333 2.385345 2.739831 2.537508 2.447592 2.836878 2.587623 2.630094 3.042855 2.765141 2.884172 2.795184 2.637361 2.367848 2.572723 2.331941 2.682892 2.618184 2.580139 2.858676 2.329451 2.743574 2.581073 2.899293 2.778891 2.839713 2.854019 2.807128 3.155439 2.904626 3.136019 3.089148 3.121925 2.985681 3.037696 3.042268 2.770541 2.804059 2.878872 2.595406 2.705436 2.783589 2.860987 3.986984 3.619751 3.354073 4.807090 5.131074 5.166345 5.356458 16.520204 16.552495 16.529904 16.515610 16.527849 16.556705 34.773914 34.765175 57.409685 57.408450 57.403539 57.394439 57.394760 57.406871 57.401484 57.394335 57.394213 57.399368 57.383276 80.066716 80.073023 105.851771 105.845264 105.842543 105.838659 561.722375 561.769274 1.746918197665D+03 PT5459.900S Mon Oct 2 21:39:19 2017 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 N N C C C C C C C C C C C H H H H H H H H 0.089997 0.141524 -0.106428 -0.174878 -0.183787 -0.178652 -0.455118 0.037912 0.378690 -0.082409 -0.344888 -0.278752 0.352817 0.506391 -0.365154 -0.395077 0.381719 -0.766602 -0.835985 0.247234 0.290470 0.285670 0.288452 0.324049 0.244687 0.254906 0.343210 0.00000 -18.78495 -14.21942 -14.09129 -10.06318 -10.05608 -10.02535 -9.99659 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-0.24900 0.08185 0.03685 0.11032 0.10310 0.00010 -0.11918 -0.07578 -0.03940 -0.10311 -0.00486 -0.10449 -0.13091 0.02501 0.00111 0.00076 0.00994 0.00351 0.00141 0.00396 0.02468 -0.00045 -0.02779 0.02469 0.00242 -0.02336 -0.01486 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22398 0.97463 1.01151 1.09109 0.92140 1.78724 1.80284 1.79663 0.22888 0.22737 0.22786 0.72183 0.92337 0.84474 0.65106 0.96729 0.83415 0.74387 1.22397 0.97476 1.01129 1.09466 0.91818 1.79284 1.79474 1.79892 0.22816 0.22827 0.22761 0.79622 0.81753 0.87493 0.74489 0.80926 0.86635 1.13257 0.85910 0.97982 0.87419 1.27782 1.05428 1.02346 0.41236 0.24170 0.33137 1.13257 0.85908 0.98077 0.87019 1.04919 1.24584 1.06552 0.34604 0.40223 0.23760 1.13277 0.85882 0.99201 0.93055 1.24918 1.00647 1.02884 0.41744 0.29818 0.28875 1.13277 0.85881 0.99236 0.93108 1.10881 1.21804 0.95693 0.34079 0.41120 0.24831 1.15913 0.83111 0.82371 0.74413 1.10934 1.00224 1.01251 0.39285 0.18005 0.15632 1.15967 0.83046 0.89545 0.64579 0.98753 0.97347 0.94618 0.21639 0.21389 0.10355 1.17439 0.81383 0.75917 0.45587 0.85545 0.84548 0.89183 0.04470 -0.01087 -0.18300 1.17459 0.81374 0.78993 0.39075 0.86601 0.84609 0.76117 0.09703 0.07425 0.17229 1.17438 0.81395 0.75222 0.57655 0.87575 0.83110 0.90598 0.10728 0.11296 0.16225 1.17440 0.81399 0.75595 0.57375 0.85092 0.85706 0.89794 0.09441 0.17070 0.14238 1.17443 0.81396 0.77089 0.37649 0.79914 0.83267 0.93115 0.02074 0.03074 -0.13114 1.17441 0.81400 0.76684 0.27690 0.85222 0.82093 0.89146 0.01946 -0.15121 0.08339 1.17438 0.81403 0.75527 0.56293 0.85946 0.86350 0.89362 0.11636 0.19147 0.12874 1.17438 0.81402 0.75414 0.58067 0.88255 0.82986 0.90375 0.15707 0.12537 0.14184 1.17450 0.81417 0.79154 0.20903 0.78848 0.86532 0.84104 0.11129 -0.01114 0.06763 1.17439 0.81417 0.75251 0.65263 0.84999 0.92266 0.84871 0.24025 0.22494 0.21356 1.17469 0.81372 0.72640 0.99854 0.73122 0.86518 0.88686 0.10838 0.14947 0.26966 0.51426 0.22977 0.50873 0.20968 0.50608 0.20444 0.50580 0.20320 0.48462 0.19117 0.50994 0.24961 0.50652 0.21825 0.50075 0.13215 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 N N C C C C C C C C C C C H H H H H H H H 0.020256 0.053555 -0.186676 -0.189030 -0.203004 -0.199101 -0.411396 0.027624 0.353142 0.014144 -0.312412 -0.331485 0.380935 0.451591 -0.359767 -0.363641 0.348130 -0.693801 -0.724109 0.255974 0.281598 0.289478 0.290995 0.324208 0.240453 0.275233 0.367104 0.00000 -1.90330057e+00 -4.85593685e-01 1.43882648e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8377 -1.2343 3.6571 6.1888 -136.1416 -134.6565 -116.4206 -10.6649 -5.3945 -6.6361 -7.0687 -5.5836 12.6523 -10.6649 -5.3945 -6.6361 4.0604 -64.5723 -68.8718 20.9312 -89.6427 1.2449 30.1408 -40.0617 -15.6194 32.9860 -6134.8489 -2561.1249 -829.3609 -250.0375 606.7487 -48.8741 -160.2874 500.1092 -52.4571 -1463.9309 -1054.7126 -514.0270 -60.2328 165.0170 4.0299 0 -1753.2002709 2.961E-9 2.456E-5 -5.2554409,-4.1512495,9.4066904,-7.9290806,-4.0106816,-4.9337903 C01 [X(C11H8Cl2N2O4)] -1.9033006 -0.4855937 1.4388265 @ -0.000023049 -0.000007013 0.000008781 0.000020500 0.000011308 0.000016488 0.000009681 -0.000012828 -0.000021227 0.000034624 -0.000028778 -0.000087097 -0.000013147 -0.000015515 -0.000009030 -0.000020618 0.000015139 0.000036953 0.000011396 0.000021116 -0.000000876 0.000053355 0.000050344 -0.000002648 0.000000439 0.000012975 -0.000026253 0.000001806 0.000012844 0.000009122 0.000000620 -0.000004525 0.000016387 -0.000000127 0.000000160 0.000009622 -0.000035916 -0.000016110 0.000013975 0.000004099 -0.000053365 -0.000000612 0.000008298 0.000013891 0.000001078 0.000011178 0.000010215 -0.000000988 -0.000042173 0.000060747 0.000087660 -0.000005757 0.000011308 -0.000009046 -0.000003695 -0.000072009 -0.000040281 0.000002713 0.000001370 -0.000002736 0.000007487 0.000009485 -0.000005633 -0.000006573 0.000000024 0.000008111 0.000001924 0.000014655 0.000002883 -0.000017540 -0.000012107 -0.000003619 -0.000002195 -0.000009109 -0.000004849 0.000008451 -0.000011850 -0.000012311 -0.000005780 -0.000002371 0.000016144 295.0346999999998 AuxInfo=1/0/N:18,11,12,15,16,14,9,13,10,19,17,1,2,7,8,3,4,5,6/E:(2,3)(4,5)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1/rA:27ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s5s6;;s3s9;s9;s9;s8;s7s10;s11s13;s12s13;s4s7;s14;s1s2s17;s11;s12;s15;s16;s7;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000145838 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H8Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.0346999999998 0 1 AuxInfo=1/0/N:18,11,12,15,16,14,9,13,10,19,17,1,2,7,8,3,4,5,6/E:(2,3)(4,5)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1/rA:27ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s5s6;;s3s9;s9;s9;s8;s7s10;s11s13;s12s13;s4s7;s14;s1s2s17;s11;s12;s15;s16;s7;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8169.inp" -scrdir="/scratch/" chk=000145838-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 000145838 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 14 14 12 12 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 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 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 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| 0.000227 0.000076 0.039464 0.011874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.049647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.4256180695 222 512 222 77 77 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 0 295.0346999999998 AuxInfo=1/0/N:18,11,12,15,16,14,9,13,10,19,17,1,2,7,8,3,4,5,6/E:(2,3)(4,5)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1/rA:27ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s5s6;;s3s9;s9;s9;s8;s7s10;s11s13;s12s13;s4s7;s14;s1s2s17;s11;s12;s15;s16;s7;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074696 0.000000 6.514052 6.368237 0.000000 3.912100 3.554568 3.604378 0.000000 8.747066 5.920806 7.340365 6.661277 0.000000 9.571051 6.992867 7.008720 6.653042 2.281191 0.000000 3.095766 3.395181 3.594487 2.345271 7.057855 7.625219 0.000000 8.619256 5.983851 6.490185 6.015534 1.291090 1.290388 6.691932 0.000000 5.921015 4.700685 2.408743 2.937733 5.021098 5.022315 3.109839 4.286267 0.000000 5.556648 5.170968 1.262869 2.827271 6.502035 6.484197 2.540752 5.787997 1.503321 0.000000 5.700510 3.993751 3.655251 3.504995 4.178659 4.803576 3.165207 3.779492 1.419577 2.558407 0.000000 6.979979 5.553309 2.867241 3.484646 4.803040 4.179936 4.355428 3.779384 1.420523 2.506318 2.457156 0.000000 7.520843 5.189056 5.034931 4.742036 2.382490 2.381806 5.334451 1.487139 2.799138 4.300983 2.422465 2.421146 0.000000 4.437756 4.659634 2.405197 2.901980 7.216752 7.571993 1.425289 6.713178 2.614571 1.520603 3.055877 3.870259 5.257984 0.000000 6.584072 4.291678 4.823428 4.396976 2.771782 3.649988 4.417035 2.494050 2.453062 3.843687 1.407614 2.837493 1.410876 4.455423 0.000000 7.718716 5.773830 4.252425 4.372934 3.654751 2.776479 5.336026 2.498627 2.452653 3.807209 2.839178 1.404324 1.413525 5.049978 2.474183 0.000000 2.841456 2.790554 4.015969 1.263012 6.812140 7.203337 1.383356 6.376038 3.243228 3.017618 3.404463 4.179876 5.105123 2.478877 4.412302 5.032050 0.000000 5.043618 5.716599 2.922677 4.185295 8.252149 8.681821 2.429995 7.800931 3.720262 2.489322 4.086712 4.951821 6.354620 1.361108 5.484849 6.159386 3.668492 0.000000 1.880879 1.870591 5.547284 2.414368 7.152139 7.793703 2.475860 6.917921 4.532400 4.511903 4.353775 5.408804 5.852988 3.832777 5.089981 6.015659 1.532898 4.872848 0.000000 5.150118 3.699031 3.978748 3.749396 4.831059 5.770040 2.696924 4.656342 2.186186 2.790769 1.094119 3.450983 3.414733 2.726360 2.164868 3.933186 3.271808 3.579664 4.094269 0.000000 7.404738 6.311022 2.560365 3.683968 5.783861 4.857697 4.779082 4.674217 2.167532 2.673771 3.438423 1.093903 3.424805 4.143052 3.931050 2.179442 4.565729 5.134160 5.890231 4.342205 0.000000 6.784197 4.261818 5.790407 5.157797 2.422733 3.968467 4.932240 2.687432 3.455760 4.745819 2.192007 3.929754 2.168643 5.129550 1.092754 3.452449 4.980317 6.072971 5.405473 2.522299 5.023467 0.000000 8.624469 6.650865 4.946199 5.117185 3.975737 2.431053 6.324857 2.694230 3.455520 4.694537 3.931520 2.189473 2.171312 6.017523 3.452253 1.092806 5.917019 7.117198 6.867305 5.025490 2.546780 4.334597 0.000000 2.595055 3.381453 4.468189 3.222505 7.569145 8.366139 1.026127 7.350765 3.998478 3.444539 3.804358 5.303739 6.057530 2.111250 4.991703 6.213923 2.063783 2.644942 2.578398 3.089060 5.779159 5.324472 7.232983 0.000000 4.718669 5.836198 3.991121 4.754903 8.948054 9.553721 2.710090 8.604768 4.659503 3.511609 4.831656 5.949325 7.192271 2.158711 6.201977 7.111175 4.011892 1.095762 4.958395 4.142599 6.175493 6.661824 8.099036 2.507364 0.000000 6.124612 6.670493 2.687090 4.886885 8.562714 8.844067 3.415717 8.037816 3.953193 2.670061 4.481072 5.033912 6.591055 2.122532 5.839909 6.276921 4.567974 1.092105 5.871314 4.110736 5.092852 6.489474 7.170837 3.722333 1.875337 0.000000 2.438924 2.427611 6.043975 2.556520 7.498214 7.941192 3.377849 7.194031 5.084421 5.118695 5.052202 5.732363 6.216915 4.630247 5.659637 6.269720 2.173893 5.724196 1.095281 4.969328 6.113014 6.024492 6.997029 3.598271 5.861480 6.679658 0.000000 C11H8Cl2N2O4 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 0 295.0346999999998 AuxInfo=1/0/N:18,11,12,15,16,14,9,13,10,19,17,1,2,7,8,3,4,5,6/E:(2,3)(4,5)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1/rA:27ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s5s6;;s3s9;s9;s9;s8;s7s10;s11s13;s12s13;s4s7;s14;s1s2s17;s11;s12;s15;s16;s7;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4353373 0.1931754 0.1489558 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= 9591 NPrTT= 48626 LenC2= 8211 LenP2D= 26232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 212 212 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1752.70961373742 -1751.29227115756 1.417342579855 -1750.61331413700 0.678957020558 -1750.63582475621 -0.022510619211 -1752.89530488685 -2.259480130641 -1753.04107588817 -0.145771001313 -1753.17939300787 -0.138317119706 -1753.19034096617 -0.010947958298 -1753.19356213190 -0.003221165732 -1753.19969028709 -0.006128155187 -1753.20010236682 -0.000412079733 -1753.20016609222 -0.000063725392 -1753.20017828216 -0.000012189942 -1753.20019029775 -0.000012015595 -1753.20019842120 -0.000008123444 -1753.20030816537 -0.000109744179 -1753.20030816111 0.000000004265 -1753.20030838266 -0.000000221553 -1753.20030861495 -0.000000232288 -1753.20030867127 -0.000000056318 -1753.20030867581 -0.000000004537 -1753.20030867741 -0.000000001603 -1753.20030867765 -0.000000000244 -1753.20030867764 0.000000000016 -1753.20030867768 -0.000000000041 -1753.20030868 25 1.746918010004e+03 -7.379850480057e+03 2.256306543305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 939524096 MDV= 632986736 LenX= 632986736 LenY= 632937011 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= 24753 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920856. 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= 24753 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= 1.33D-14 1.19D-09 XBig12= 5.02D+02 1.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.33D-14 1.19D-09 XBig12= 2.32D+02 2.86D+00. 81 vectors produced by pass 2 Test12= 1.33D-14 1.19D-09 XBig12= 9.08D-01 1.22D-01. 81 vectors produced by pass 3 Test12= 1.33D-14 1.19D-09 XBig12= 1.30D-03 4.50D-03. 78 vectors produced by pass 4 Test12= 1.33D-14 1.19D-09 XBig12= 4.97D-07 6.50D-05. 20 vectors produced by pass 5 Test12= 1.33D-14 1.19D-09 XBig12= 4.86D-11 9.09D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.19D-09 XBig12= 1.34D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 425 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.577 -37.176 178.338 28.295 8.489 129.082 396.205 -87.870 374.218 103.372 67.972 335.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1950.200S Mon Oct 2 21:47:33 2017 -100.74622 -100.74184 -18.80910 -18.80888 -18.79676 -18.78494 -14.21943 -14.09129 -10.06318 -10.05608 -10.02535 -9.99659 -9.98977 -9.95840 -9.95109 -9.95077 -9.94855 -9.94419 -9.94222 -9.22481 -9.22026 -7.05079 -7.04670 -7.03680 -7.03672 -7.03230 -7.03169 -1.11825 -1.01139 -0.98163 -0.96310 -0.91337 -0.85049 -0.83067 -0.78280 -0.76292 -0.74867 -0.71978 -0.67577 -0.67258 -0.61935 -0.59898 -0.59045 -0.56337 -0.53719 -0.51523 -0.49610 -0.48599 -0.47697 -0.46577 -0.45962 -0.44959 -0.43641 -0.43444 -0.43076 -0.41683 -0.41317 -0.40686 -0.39632 -0.39224 -0.37920 -0.37115 -0.35143 -0.34165 -0.32829 -0.32118 -0.31374 -0.30417 -0.29702 -0.27820 -0.27309 -0.26734 -0.26475 -0.25909 -0.24958 -0.24665 -0.23428 -0.15328 -0.12540 -0.11294 -0.09534 -0.07585 -0.06271 -0.02086 -0.00030 0.03058 0.04646 0.06565 0.07750 0.08447 0.08791 0.11055 0.11658 0.12426 0.12781 0.13026 0.14478 0.14669 0.16559 0.17323 0.17977 0.18986 0.19304 0.20947 0.21177 0.22863 0.24277 0.24524 0.25868 0.26810 0.27922 0.28715 0.29145 0.29555 0.30361 0.31002 0.31423 0.32084 0.32510 0.33453 0.34194 0.34988 0.35345 0.35424 0.36696 0.37522 0.38890 0.39556 0.40300 0.42139 0.44163 0.44958 0.45549 0.46523 0.46959 0.49385 0.49990 0.50960 0.51787 0.53204 0.53437 0.54856 0.56072 0.56492 0.58722 0.58884 0.59826 0.60173 0.62087 0.63245 0.66355 0.66726 0.67071 0.68818 0.69845 0.70473 0.71714 0.72393 0.72791 0.74014 0.75321 0.77752 0.78028 0.80536 0.81687 0.82953 0.84569 0.87046 0.87970 0.88324 0.90075 0.90241 0.92910 0.93552 0.98194 0.99110 1.01747 1.02659 1.03417 1.05008 1.07002 1.11058 1.13965 1.15964 1.19218 1.20924 1.25275 1.35688 1.37010 1.41988 1.45887 1.53689 1.61853 1.71786 1.73555 5.83605 5.85703 5.86349 5.86729 5.87731 5.89078 8.60932 8.65906 22.24509 22.35356 22.43026 22.50084 22.51465 22.54139 22.55921 22.61732 22.63642 22.68886 22.74069 31.33441 31.45671 41.43996 41.49293 41.53607 41.54548 217.48729 217.53217 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 N N C C C C C C C C C C C H H H H H H H H 0.020245 0.053595 -0.186675 -0.189057 -0.202985 -0.199081 -0.411427 0.027646 0.353210 0.013970 -0.312435 -0.331393 0.380735 0.451667 -0.359824 -0.363430 0.348158 -0.693814 -0.724139 0.255948 0.281599 0.289468 0.290969 0.324234 0.240448 0.275253 0.367116 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 Cl Cl O O O O N N C C C C C C C C C C C 0.020245 0.053595 -0.186675 -0.189057 -0.202985 -0.199081 -0.087193 0.027646 0.353210 0.013970 -0.056487 -0.049794 0.380735 0.451667 -0.070357 -0.072461 0.348158 -0.178113 -0.357023 0.00000 -2.16869528e+00 3.65485662e-01 -1.04468930e+00 2.17577295e+02 -3.71762500e+01 1.78338439e+02 2.82951824e+01 8.48873362e+00 1.29082119e+02 -4.9099 0.0003 0.0014 0.0021 4.0814 6.8624 19.0887 24.6710 36.7059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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