Gaussian 09 GINC-KIMIK2132 CBGUSER 000063334 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.60029999999983 0 1 AuxInfo=1/0/N:18,16,12,13,14,11,15,17,7,9,10,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:26ClOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2;;s3s4s7;s5s7;s2s4;s4s5;s7;s10;s9;s6s13;s12;s1s14s16;s15;s11;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14029.inp" -scrdir="/scratch/" chk=000063334.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000063334 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 2 2 2 0 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 (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 2 3 4 4 4 5 5 6 7 7 7 9 10 11 12 12 13 13 14 14 15 16 16 18 18 18 17 6 10 8 8 10 11 9 11 15 8 9 12 14 13 19 16 20 15 21 17 22 18 17 23 24 25 26 1.7212 1.3896 1.3553 1.2278 1.4041 1.4194 1.3863 1.402 1.294 1.3361 1.4836 1.3993 1.4001 1.3997 1.3664 1.0984 1.3943 1.0865 1.4055 1.0798 1.3955 1.0885 1.4718 1.393 1.087 1.0949 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 6 8 8 10 9 2 8 8 9 3 3 4 5 5 7 2 2 4 4 4 5 7 7 16 10 10 15 9 9 17 6 6 13 12 12 17 1 1 14 15 15 15 24 24 25 2 4 4 4 5 6 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 18 18 18 10 10 11 11 11 15 9 12 12 4 7 7 7 14 14 4 13 13 5 19 19 16 20 20 15 21 21 17 22 22 13 18 18 17 23 23 14 16 16 24 25 26 25 26 26 109.0857 119.8223 121.0625 119.0876 117.4582 104.99 118.9804 120.4078 120.6067 127.1328 118.105 114.653 122.1818 118.8829 118.9341 118.0318 110.0116 131.9566 125.5417 115.8896 118.5686 119.7899 121.3962 118.8139 103.5937 128.735 127.6713 120.5989 119.3899 120.0112 112.3191 119.9117 127.7692 120.0351 119.1658 120.799 119.9674 119.9973 120.0353 111.3548 110.707 110.7179 107.813 107.802 108.3189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 10 6 6 10 10 11 11 8 8 11 11 8 8 10 10 11 11 9 9 2 2 9 9 12 12 8 8 12 12 8 8 9 9 5 5 7 7 2 2 4 4 7 7 20 20 10 10 21 21 9 9 22 22 6 6 6 13 13 13 12 12 23 23 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 6 10 10 8 8 8 8 10 10 10 10 11 11 11 11 9 9 11 11 15 15 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 15 4 13 3 7 3 7 2 13 2 13 5 19 5 19 7 14 4 19 13 18 3 4 3 4 5 14 5 14 16 20 16 20 17 22 17 22 15 21 15 21 17 23 17 23 6 18 6 18 1 16 1 16 24 25 26 24 25 26 1 14 1 14 0.0037 -179.9664 -0.0054 5.8538 -178.0488 -172.2172 3.8802 1.8489 -178.1019 179.9581 0.0073 -1.7625 178.1132 -179.8474 0.0283 1.1412 -178.4434 -0.9382 179.1891 -0.0008 179.8828 172.8932 -3.5802 -6.2829 177.2438 1.1961 -179.2195 -179.6295 -0.0451 179.2522 -0.7636 0.0897 -179.9261 179.6041 -0.3135 0.0057 -179.9118 0.0046 -179.9559 179.9584 -0.0021 -0.0945 179.9736 179.9209 -0.011 -0.0023 -179.8746 179.9588 0.0865 179.9716 -0.0111 -0.1113 179.906 179.7115 -60.3585 59.7881 -0.4248 119.5052 -120.3481 -179.927 0.0557 0.0037 179.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 7046 LenP2D= 23415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.96D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00332 0.01076 0.01436 0.01668 0.01730 0.01792 0.01916 0.02029 0.02117 0.02121 0.02126 0.02155 0.02162 0.02165 0.02252 0.02288 0.02624 0.03698 0.04203 0.04763 0.07399 0.07553 0.13485 0.13938 0.15435 0.15660 0.16001 0.16011 0.16038 0.16259 0.16394 0.18528 0.21899 0.22227 0.22825 0.23321 0.24540 0.24796 0.24956 0.25072 0.25720 0.26521 0.27993 0.29418 0.32887 0.33984 0.34210 0.34367 0.34703 0.35039 0.35220 0.35424 0.35816 0.36104 0.37793 0.39460 0.40339 0.41017 0.42098 0.44100 0.44766 0.45061 0.45859 0.46177 0.46628 0.47371 0.49792 0.51285 0.54597 0.67130 0.85773 RFO step: Lambda=-3.26086469D-08. 1 2 3 0.00128738 0.00000171 0.00000000 0.00000163 0.00000006 0.00000006 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 A44 A45 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 D61 D62 D63 3.43261 2.80184 2.64327 2.38529 2.74589 2.66999 2.68283 2.66440 2.48136 2.56135 2.77975 2.70704 2.68339 2.68348 2.61537 2.06379 2.65189 2.06793 2.72698 2.04763 2.64540 2.06437 2.83965 2.68166 2.06589 2.08724 2.08717 2.08215 1.87896 2.08666 2.11375 2.08278 2.05523 1.81973 2.10505 2.08601 2.09213 2.11253 2.18737 1.98328 2.12792 2.06385 2.09142 2.01390 1.92589 2.34340 2.18113 2.00812 2.09394 2.10140 2.06976 2.11203 1.83005 2.21520 2.23793 2.07131 2.07534 2.13654 1.97014 2.08009 2.23295 2.07248 2.11277 2.09794 2.07742 2.06812 2.13764 1.93277 1.93230 1.92713 1.87970 1.89528 1.89536 0.00006 -3.14037 0.00008 0.00193 -3.13935 -3.13927 0.00263 -3.14088 0.00222 0.00034 -3.13975 -0.00203 3.13917 3.13995 -0.00204 0.00107 -3.14067 0.00004 -3.14114 -0.00017 3.14085 3.14035 -0.00157 -0.00117 3.14010 -0.00023 3.14152 3.14129 -0.00015 -3.14127 0.00080 0.00040 -3.14072 -3.14142 0.00050 0.00002 -3.14124 -0.00017 3.14066 3.13997 -0.00238 -0.00050 3.14125 3.14060 -0.00083 0.00022 -3.14074 -3.14060 0.00162 3.14136 -0.00013 -0.00058 3.14111 2.09613 -2.10334 -0.00370 -1.04612 1.03759 3.13723 -3.14112 0.00037 0.00031 -3.14138 0.00002 -0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00019 0.00009 -0.00001 -0.00010 -0.00003 0.00006 0.00001 -0.00004 -0.00005 0.00002 -0.00004 0.00000 0.00000 -0.00006 0.00002 -0.00002 0.00000 0.00007 0.00001 -0.00002 -0.00001 0.00007 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00010 0.00000 -0.00010 -0.00003 0.00011 0.00002 -0.00003 0.00001 0.00006 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00017 -0.00005 -0.00011 0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00001 0.00005 -0.00023 0.00018 -0.00002 0.00000 0.00003 -0.00011 0.00000 0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00008 0.00011 -0.00018 0.00000 0.00000 -0.00005 -0.00021 0.00013 -0.00034 -0.00042 -0.00045 -0.00053 0.00058 0.00015 0.00069 0.00026 0.00051 0.00070 0.00040 0.00059 -0.00037 -0.00028 -0.00003 -0.00023 -0.00005 -0.00015 0.00007 0.00015 0.00017 0.00025 0.00030 0.00021 0.00020 0.00010 -0.00019 -0.00018 -0.00009 -0.00007 -0.00013 -0.00008 -0.00003 0.00001 -0.00015 0.00016 0.00027 0.00058 0.00001 0.00002 -0.00001 0.00000 0.00012 0.00024 -0.00019 -0.00008 -0.00005 -0.00005 -0.00010 -0.00010 0.00291 0.00273 0.00285 0.00279 0.00260 0.00273 0.00006 0.00006 0.00005 0.00006 0.00005 -0.00011 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00006 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00004 0.00005 -0.00009 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00005 0.00021 -0.00006 -0.00012 -0.00002 -0.00010 0.00000 -0.00013 -0.00023 -0.00010 -0.00020 0.00013 0.00000 0.00010 -0.00003 0.00017 0.00013 0.00019 0.00016 -0.00007 -0.00006 -0.00002 0.00002 0.00004 0.00011 0.00001 0.00012 -0.00001 0.00009 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00008 0.00014 0.00020 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00012 -0.00010 -0.00018 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00017 0.00002 0.00004 0.00025 0.00010 0.00000 0.00001 0.00000 0.00001 0.00008 -0.00030 0.00010 0.00001 -0.00013 -0.00006 0.00007 0.00002 -0.00004 0.00000 0.00006 -0.00003 0.00000 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00009 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 0.00006 0.00009 0.00001 -0.00010 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00017 -0.00009 -0.00008 0.00001 -0.00006 0.00006 -0.00001 -0.00001 0.00002 0.00004 -0.00019 0.00015 -0.00004 0.00001 0.00002 -0.00007 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00005 0.00004 0.00015 0.00003 -0.00006 -0.00012 -0.00007 -0.00031 0.00013 -0.00048 -0.00065 -0.00056 -0.00073 0.00071 0.00015 0.00079 0.00023 0.00068 0.00083 0.00059 0.00075 -0.00045 -0.00034 -0.00005 -0.00021 -0.00001 -0.00005 0.00008 0.00027 0.00016 0.00034 0.00032 0.00021 0.00024 0.00013 -0.00021 -0.00019 -0.00013 -0.00011 -0.00014 -0.00010 -0.00004 0.00001 -0.00013 0.00024 0.00042 0.00078 0.00003 0.00003 0.00001 0.00001 0.00008 0.00012 -0.00029 -0.00025 -0.00005 -0.00007 -0.00010 -0.00011 0.00287 0.00290 0.00287 0.00283 0.00285 0.00283 0.00006 0.00007 0.00006 0.00007 3.43269 2.80154 2.64337 2.38530 2.74575 2.66993 2.68290 2.66442 2.48131 2.56135 2.77981 2.70701 2.68339 2.68349 2.61532 2.06382 2.65189 2.06792 2.72699 2.04764 2.64538 2.06436 2.83974 2.68164 2.06588 2.08719 2.08715 2.08215 1.87902 2.08675 2.11376 2.08268 2.05523 1.81980 2.10506 2.08600 2.09213 2.11258 2.18733 1.98328 2.12791 2.06384 2.09144 2.01407 1.92580 2.34331 2.18114 2.00806 2.09399 2.10138 2.06975 2.11205 1.83009 2.21501 2.23809 2.07127 2.07535 2.13656 1.97007 2.08014 2.23297 2.07247 2.11279 2.09793 2.07742 2.06810 2.13767 1.93272 1.93235 1.92728 1.87972 1.89522 1.89524 -0.00001 -3.14067 0.00020 0.00146 -3.14000 -3.13983 0.00190 -3.14016 0.00237 0.00113 -3.13952 -0.00135 3.14000 3.14054 -0.00129 0.00063 -3.14101 0.00000 -3.14135 -0.00018 3.14081 3.14043 -0.00130 -0.00101 3.14044 0.00009 -3.14146 3.14153 -0.00002 -3.14148 0.00061 0.00027 -3.14083 -3.14157 0.00041 -0.00002 -3.14123 -0.00030 3.14090 3.14039 -0.00159 -0.00047 3.14129 3.14061 -0.00082 0.00031 -3.14062 -3.14089 0.00137 3.14131 -0.00020 -0.00068 3.14100 2.09900 -2.10044 -0.00083 -1.04329 1.04045 3.14006 -3.14106 0.00044 0.00036 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.006667 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.083578e-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 R28 1 2 2 3 4 4 4 5 5 6 7 7 7 9 10 11 12 12 13 13 14 14 15 16 16 18 18 18 17 6 10 8 8 10 11 9 11 15 8 9 12 14 13 19 16 20 15 21 17 22 18 17 23 24 25 26 1.8165 1.4827 1.3988 1.2622 1.4531 1.4129 1.4197 1.4099 1.3131 1.3554 1.471 1.4325 1.42 1.42 1.384 1.0921 1.4033 1.0943 1.4431 1.0836 1.3999 1.0924 1.5027 1.4191 1.0932 1.1045 1.1045 1.1018 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A44 A45 6 8 8 10 9 2 8 8 9 3 3 4 5 5 7 2 2 4 4 4 5 7 7 16 10 10 15 9 9 17 6 6 13 12 12 17 1 1 14 15 15 15 24 24 25 2 4 4 4 5 6 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 18 18 18 10 10 11 11 11 15 9 12 12 4 7 7 7 14 14 4 13 13 5 19 19 16 20 20 15 21 21 17 22 22 13 18 18 17 23 23 14 16 16 24 25 26 25 26 26 107.6565 119.5569 121.1089 119.3342 117.7563 104.2631 120.6105 119.5195 119.87 121.0393 125.327 113.6337 121.9207 118.2499 119.8294 115.3878 110.3455 134.2667 124.9696 115.0567 119.9736 120.4011 118.5884 121.0105 104.854 126.9218 128.2242 118.6773 118.9081 122.4146 112.881 119.1805 127.9385 118.7443 121.0526 120.2031 119.0274 118.4947 122.4779 110.7397 110.7129 110.4162 107.6986 108.5914 108.5964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 10 6 6 10 10 11 11 8 8 11 11 8 8 10 10 11 11 9 9 2 2 9 9 12 12 8 8 12 12 8 8 9 9 5 5 7 7 2 2 4 4 7 7 20 20 10 10 21 21 9 9 22 22 6 6 6 13 13 13 12 12 23 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 6 10 10 8 8 8 8 10 10 10 10 11 11 11 11 9 9 11 11 15 15 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 15 4 13 3 7 3 7 2 13 2 13 5 19 5 19 7 14 4 19 13 18 3 4 3 4 5 14 5 14 16 20 16 20 17 22 17 22 15 21 15 21 17 23 17 23 6 18 6 18 1 16 1 16 24 25 26 24 25 26 1 14 1 0.0035 -179.9299 0.0044 0.1109 -179.8713 -179.867 0.1508 -179.9589 0.1271 0.0194 -179.8947 -0.1162 179.8612 179.9058 -0.1167 0.0614 -179.9472 0.0025 -179.9739 -0.01 179.9575 179.9287 -0.09 -0.0669 179.9144 -0.0131 -180.0043 179.9825 -0.0087 -179.9816 0.0458 0.0228 -179.9499 -179.9904 0.0289 0.0011 -179.9796 -0.01 179.9466 179.9071 -0.1363 -0.0286 179.9807 179.9434 -0.0474 0.0128 -179.9512 -179.943 0.093 179.9869 -0.0075 -0.0331 179.9725 120.0996 -120.5125 -0.2121 -59.9383 59.4496 179.75 -179.9731 0.0213 0.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.60029999999983 AuxInfo=1/0/N:18,16,12,13,14,11,15,17,7,9,10,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:26ClOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2;;s3s4s7;s5s7;s2s4;s4s5;s7;s10;s9;s6s13;s12;s1s14s16;s15;s11;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.735246 0.000000 6.664002 2.555767 0.000000 6.693265 2.378990 2.358028 0.000000 5.111928 4.758966 4.089454 2.383665 0.000000 10.096076 1.389595 3.900296 3.566354 5.873740 0.000000 4.508303 4.232887 2.329113 2.431086 2.452231 5.605125 0.000000 5.991757 2.754925 1.227816 1.404068 2.867107 4.134248 1.483577 0.000000 4.009360 4.995544 3.579096 2.748827 1.401997 6.281628 1.399311 2.484099 0.000000 8.106971 1.355327 2.864474 1.419353 3.641363 2.235964 3.754900 2.442974 4.165842 0.000000 6.269925 3.640324 3.585354 1.386338 1.293974 4.651661 2.744269 2.429411 2.304990 2.418611 0.000000 3.998554 5.148129 2.776249 3.725738 3.727293 6.536585 1.400053 2.502756 2.431697 4.937313 4.143464 0.000000 9.147088 2.229679 4.222370 2.544578 4.306129 2.277486 4.973959 3.765422 5.141101 1.366405 3.013190 6.230502 0.000000 2.703560 6.374530 4.735981 4.148269 2.412583 7.675408 2.410905 3.765371 1.399716 5.564475 3.576055 2.789395 6.506693 0.000000 10.279610 2.162540 4.651936 3.586639 5.620626 1.336100 5.921131 4.546299 6.313557 2.178368 4.330511 7.044626 1.405510 7.705807 0.000000 2.701935 6.492792 4.167619 4.847482 4.206788 7.882133 2.417402 3.779421 2.805216 6.158841 4.957779 1.394284 7.390921 2.415342 8.309601 0.000000 1.721174 7.015556 4.972201 5.016228 3.696951 8.379538 2.787132 4.270613 2.427970 6.420659 4.732329 2.414317 7.509206 1.395465 8.598053 1.393036 0.000000 11.686006 3.571609 6.100444 5.005412 6.887720 2.431570 7.375522 6.015682 7.694259 3.621434 5.595958 8.515309 2.583719 9.073376 1.471790 9.772502 10.020570 0.000000 7.170094 3.917630 4.458932 2.111412 2.059144 4.649144 3.842209 3.392441 3.310235 2.568351 1.098359 5.241636 2.616564 4.468668 4.020242 6.032004 5.713185 5.094668 0.000000 4.843126 5.043732 2.509474 4.118453 4.621298 6.397209 2.173817 2.739732 3.423281 5.123207 4.821293 1.086485 6.476205 3.875708 7.096456 2.141193 3.390566 8.560721 5.900129 0.000000 9.232490 3.279607 5.025536 2.998570 4.181258 3.315158 5.367584 4.364128 5.251394 2.208935 2.962869 6.710816 1.079784 6.537148 2.235253 7.749936 7.675833 2.982866 2.202041 7.101812 0.000000 2.852860 7.097778 5.692094 4.767972 2.625976 8.334222 3.396882 4.635910 2.153924 6.145145 3.912277 3.877879 6.923957 1.088485 8.210844 3.401577 2.156752 9.507454 4.611791 4.964174 6.787367 0.000000 2.864784 7.274574 4.823589 5.817204 5.293784 8.659220 3.397963 4.646338 3.892152 7.073658 6.020356 2.145415 8.347357 3.405816 9.189560 1.087001 2.161662 10.659967 7.101943 2.447672 8.763425 4.306649 0.000000 11.837683 4.285225 6.716361 5.276960 6.861207 3.343398 7.704348 6.448063 7.829875 4.005393 5.602840 8.937808 2.732885 9.166696 2.130415 10.121204 10.223342 1.094929 4.911762 9.104233 2.709728 9.480573 11.066296 0.000000 12.242465 3.979303 6.466519 5.581762 7.519992 2.755663 7.891494 6.500078 8.276508 4.199556 6.237678 8.979983 3.286574 9.659578 2.122426 10.262398 10.566474 1.094941 5.779189 8.962246 3.724236 10.123653 11.118958 1.769539 0.000000 12.232838 3.978931 6.515805 5.586197 7.527727 2.752116 7.893392 6.514041 8.279391 4.202662 6.244293 8.976260 3.291114 9.657698 2.122565 10.254936 10.560045 1.094945 5.786687 8.957922 3.731264 10.122255 11.108636 1.769418 1.775230 0.000000 1.5799765 0.1586000 0.1443120 -14.02950 -10.03183 -10.02985 -10.01003 -9.98239 -9.96917 -9.95819 -9.94006 -9.93519 -9.93395 -9.93288 -9.93120 -9.91080 -9.20508 -7.03047 -7.01707 -7.01621 -1.10465 -1.00553 -0.95398 -0.88797 -0.84819 -0.82798 -0.79394 -0.76279 -0.72066 -0.70932 -0.68423 -0.64986 -0.63810 -0.59323 -0.57449 -0.55840 -0.53346 -0.50734 -0.49964 -0.47164 -0.46456 -0.45380 -0.44188 -0.43199 -0.42718 -0.40895 -0.39881 -0.39244 -0.38364 -0.37951 -0.36635 -0.36125 -0.35829 -0.35147 -0.35011 -0.33526 -0.29284 -0.28787 -0.27487 -0.26383 -0.25533 -0.24740 -0.24015 -0.22696 -0.22599 -0.10203 -0.09435 -0.05349 -0.03422 -0.00663 0.00746 0.02484 0.03086 0.06028 0.08509 0.09111 0.10130 0.10934 0.11791 0.12243 0.13586 0.13738 0.15221 0.15719 0.16533 0.17223 0.17467 0.18137 0.19582 0.19992 0.21680 0.22030 0.23455 0.23958 0.24255 0.25476 0.25690 0.26709 0.27564 0.28566 0.29327 0.29810 0.29984 0.30878 0.32026 0.32143 0.32970 0.33719 0.34433 0.35704 0.35858 0.36909 0.37111 0.37997 0.38593 0.39180 0.40856 0.41220 0.41458 0.42678 0.44092 0.44938 0.47018 0.47938 0.48059 0.49609 0.50918 0.50990 0.52156 0.53464 0.55295 0.56651 0.57394 0.60001 0.61457 0.62125 0.62842 0.64023 0.64159 0.65237 0.67447 0.68274 0.68707 0.70131 0.71612 0.74590 0.74879 0.79319 0.79703 0.81529 0.82923 0.85432 0.86596 0.88824 0.91556 0.93212 0.93935 0.95860 0.96973 0.98605 0.99143 1.02701 1.05894 1.06153 1.07089 1.08759 1.11309 1.13670 1.16668 1.19850 1.23434 1.24205 1.30383 1.30733 1.37519 1.42521 1.43059 1.47716 1.69847 1.76475 5.85521 5.88813 5.88961 8.85017 22.26213 22.36401 22.45048 22.47392 22.48303 22.55849 22.57565 22.62286 22.66879 22.68798 22.71501 22.78211 31.45535 31.46357 31.52622 41.49682 41.54513 217.76734 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72406 -18.86664 -18.75936 -14.10811 -14.05446 -14.02950 -10.03183 -10.02985 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0.20197 0.06879 0.09429 0.35382 -0.09324 -0.30470 0.12393 0.43806 0.11273 0.04817 0.32663 -0.39460 -0.39860 -0.23205 -0.67004 0.07688 -0.11067 -0.09605 -0.05879 0.18244 -0.09312 -0.06047 -0.02788 -0.11196 -0.13543 0.32283 0.07275 -0.01550 -0.01093 -0.10831 0.08557 0.05018 0.03908 -0.08448 -1.00646 -0.50573 0.58750 -0.07579 0.26318 0.23642 -0.24667 -0.87832 0.26421 0.57444 0.37861 1.97134 0.78113 -0.61859 -0.35405 0.43848 0.01506 -0.18827 0.07483 -0.95244 0.12907 0.21051 -0.08536 -0.00965 -0.08445 0.11652 0.05720 0.30645 -0.00004 -0.00252 -0.00074 -0.02851 -0.07940 -0.03966 -0.00974 -0.02884 0.01826 0.00500 0.00063 -0.12552 -0.01461 -0.00207 -0.02990 -0.00341 -0.00429 -0.01490 -0.00274 0.02998 0.00453 -0.00578 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22404 0.97447 1.00972 1.09022 0.92287 1.78381 1.80287 1.80214 0.22818 0.22678 0.22752 0.69009 0.93096 0.91403 0.53219 0.92472 0.95471 1.13253 0.85894 0.97859 0.89025 1.00393 1.15802 1.22828 0.20077 0.27304 0.42687 1.13248 0.85917 0.97629 0.84571 1.32861 1.06205 1.00453 0.40212 0.20567 0.35098 1.15914 0.83097 0.83088 0.70007 0.97159 1.01217 1.13882 0.11142 0.02705 0.41783 1.15970 0.83029 0.88643 0.73912 0.95248 1.13161 0.86642 -0.11594 0.24744 0.28025 1.16024 0.82969 0.93675 0.82124 0.72346 1.10046 0.94630 0.02233 0.20242 0.27996 1.17425 0.81374 0.75090 0.47164 0.90741 0.93287 0.80991 -0.01039 -0.18320 0.23514 1.17437 0.81389 0.78638 0.18900 0.91768 0.85474 0.77546 0.08277 0.09019 0.16565 1.17430 0.81381 0.76408 0.36041 0.92263 0.89508 0.79885 -0.08157 0.03820 0.22069 1.17427 0.81412 0.78114 0.18512 0.85797 0.82940 0.88958 -0.09794 -0.04897 0.18079 1.17435 0.81421 0.77785 0.43203 0.94305 0.86241 0.79249 0.12480 0.16025 0.18827 1.17436 0.81398 0.75608 0.55153 0.92102 0.96650 0.73877 0.02057 0.16500 0.20622 1.17416 0.81414 0.73871 0.54442 0.89010 0.95652 0.85919 0.07446 0.21027 0.27177 1.17433 0.81395 0.75212 0.53329 0.91520 0.95222 0.77048 0.03067 0.15968 0.20578 1.17436 0.81394 0.78069 0.29491 0.94936 0.86077 0.79343 -0.06918 -0.02332 0.22228 1.17434 0.81402 0.75296 0.52531 0.94386 0.92340 0.76816 0.06893 0.01987 0.22320 1.17437 0.81395 0.75535 0.60222 0.81396 0.96433 0.82194 -0.05881 0.01398 0.25226 1.17411 0.81435 0.72617 0.69755 0.88104 0.93964 0.94937 0.14741 0.21301 0.22425 0.51332 0.25288 0.51135 0.20505 0.51151 0.21987 0.51079 0.20453 0.51468 0.22101 0.51228 0.25440 0.50880 0.23331 0.50883 0.23359 1.1199 3.6826 -0.1967 3.8542 -99.4498 -114.0967 -110.5940 21.1753 0.2021 0.5363 8.5970 -6.0499 -2.5472 21.1753 0.2021 0.5363 192.7023 -8.3883 1.3258 14.0162 30.7465 0.7136 40.5976 -7.9180 -1.2703 -0.5988 -7669.9947 -921.3422 -119.9765 296.2113 -3.3909 121.5115 2.6675 -6.2162 -0.8263 -1455.7920 -1380.0133 -181.3890 0.2019 0.7824 -5.6935 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 0 253.60029999999983 AuxInfo=1/0/N:18,16,12,13,14,11,15,17,7,9,10,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:26ClOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2;;s3s4s7;s5s7;s2s4;s4s5;s7;s10;s9;s6s13;s12;s1s14s16;s15;s11;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.009786 0.000000 6.889931 4.196177 0.000000 6.817268 2.376437 2.365603 0.000000 5.205064 4.016165 4.188575 2.424161 0.000000 10.413190 1.482669 4.955625 3.640803 5.492365 0.000000 4.620790 4.818899 2.429883 2.447226 2.485131 6.065598 0.000000 6.091680 3.720014 1.262243 1.453061 2.927849 4.800879 1.470982 0.000000 4.100009 4.909790 3.702224 2.784665 1.409942 6.320840 1.432506 2.522266 0.000000 8.224070 1.398759 2.804752 1.412896 3.678417 2.326563 3.761002 2.476514 4.195390 0.000000 6.385645 2.708242 3.650650 1.419692 1.313077 4.180905 2.779410 2.501714 2.331632 2.444826 0.000000 4.093351 6.135118 2.907813 3.764111 3.770944 7.291599 1.419987 2.497701 2.468721 4.965037 4.197967 0.000000 9.165501 2.284315 2.830968 2.577112 4.975260 2.332498 4.560433 3.107704 5.290519 1.383995 3.797287 5.531892 0.000000 2.779731 6.276993 4.894574 4.204482 2.428944 7.710654 2.468258 3.818293 1.420038 5.614373 3.616274 2.846063 6.700318 0.000000 10.425910 2.241802 4.274000 3.646927 5.874407 1.355407 5.874774 4.462057 6.431518 2.240946 4.590462 6.930161 1.443057 7.851399 0.000000 2.787973 7.263685 4.309675 4.896413 4.253408 8.511495 2.449994 3.788488 2.843752 6.197423 5.017920 1.403318 6.877754 2.471213 8.250360 0.000000 1.816456 7.296058 5.105292 5.043206 3.703342 8.666687 2.804404 4.275352 2.425711 6.440429 4.756967 2.428665 7.352024 1.399887 8.626107 1.419073 0.000000 11.805723 3.684506 5.335774 5.096044 7.369749 2.466021 7.207050 5.753676 7.871392 3.711150 6.091251 8.148664 2.647047 9.290257 1.502681 9.511146 9.994456 0.000000 7.289777 2.244322 4.489316 2.126388 2.085610 3.697042 3.870201 3.452635 3.337578 2.585788 1.092113 5.289406 3.957260 4.511436 4.410863 6.090420 5.741127 5.894965 0.000000 4.967089 6.401650 2.584866 4.117323 4.648831 7.396513 2.168172 2.687423 3.451606 5.106991 4.848558 1.094299 5.399606 3.940168 6.838915 2.179246 3.432430 7.916866 5.916167 0.000000 9.098041 3.331553 2.329634 3.024619 5.433413 3.373761 4.494322 3.036420 5.475375 2.211626 4.398387 5.220382 1.083561 6.832822 2.278485 6.614688 7.286708 3.055666 4.764335 4.884517 0.000000 2.943224 6.645602 5.840859 4.816197 2.631027 8.118498 3.451787 4.689743 2.170176 6.187351 3.938067 3.938373 7.381645 1.092415 8.421916 3.469897 2.189189 9.898039 4.644189 5.032367 7.633923 0.000000 2.909528 8.260822 4.992743 5.884724 5.346217 9.458626 3.447434 4.674546 3.936770 7.133236 6.093062 2.178788 7.698817 3.452716 9.105380 1.093219 2.183980 10.298802 7.171252 2.531007 7.322350 4.365070 0.000000 12.027774 4.294334 5.427113 5.468267 7.786031 3.196835 7.428970 5.973178 8.187959 4.152582 6.543745 8.274306 2.986401 9.592699 2.157202 9.651040 10.217311 1.104521 6.432308 7.958778 3.155127 10.251173 10.384942 0.000000 12.020760 4.294678 5.422920 5.465106 7.782561 3.198891 7.423543 5.968767 8.183011 4.150542 6.541258 8.267835 2.983059 9.587041 2.156836 9.644027 10.210717 1.104482 6.431548 7.952291 3.150223 10.245823 10.377384 1.783700 0.000000 12.573121 3.987276 6.309311 5.775400 7.906415 2.552346 8.024821 6.603319 8.556858 4.362595 6.598705 9.053087 3.522562 9.974621 2.151095 10.388666 10.775810 1.101828 6.229280 8.893665 4.088070 10.498010 11.221365 1.791644 1.791668 0.000000 1.4768133 0.1543658 0.1398817 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 7036 LenP2D= 23238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1235.34537421525 -1235.04541340347 0.299960811778 -1235.60516200541 -0.559748601940 -1235.65609000140 -0.050927995992 -1235.69271239999 -0.036622398587 -1235.70432061656 -0.011608216568 -1235.70530151259 -0.000980896033 -1235.70534473549 -0.000043222903 -1235.70535587978 -0.000011144285 -1235.70535804757 -0.000002167798 -1235.70532043014 0.000037617431 -1235.70532006617 0.000000363975 -1235.70532063188 -0.000000565715 -1235.70532074414 -0.000000112256 -1235.70532077478 -0.000000030637 -1235.70532077539 -0.000000000614 -1235.70532077550 -0.000000000108 -1235.70532077550 0.000000000001 -1235.70532077552 -0.000000000025 -1235.70532078 19 1.232233315177e+03 -5.522081886335e+03 1.744111801729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 4160749568 MDV= 3941978758 LenX= 3941978758 LenY= 3941936701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40617615e-01 1.44885783e+00 -7.73819366e-02 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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.041514129 0.009420353 -0.000448640 -0.029594057 -0.029690186 -0.000830504 0.028563686 -0.040965275 0.000609609 0.031431301 -0.007090219 -0.001709690 -0.012166248 0.011123589 -0.000112855 0.034050092 -0.018009172 -0.000927360 0.020174600 0.000369383 -0.002451995 -0.051995953 0.001761697 0.004745363 -0.009980091 0.009446951 -0.001020556 -0.031973829 0.013399197 0.001348961 0.012085437 0.021708539 -0.000475232 -0.004055001 -0.006366090 -0.000243237 -0.007023925 0.021593429 0.000418406 -0.011912743 0.014886233 0.000555585 0.019249140 0.007574180 -0.000018246 -0.001471479 -0.018354098 -0.000286404 0.031340486 0.003865965 0.000628333 0.013426492 0.006229246 -0.000077803 -0.001668015 -0.002894759 0.000051293 0.006103368 -0.002846153 0.000271022 0.001940831 0.003579460 0.000044022 0.000761334 0.004133250 0.000140948 -0.004676797 -0.002649924 -0.000218899 0.000165405 0.004667985 0.000071067 0.004385470 -0.002471357 0.003410693 0.004354627 -0.002422224 -0.003473882 0.051995953 0.014828740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.74251335771 -1235.74254841266 -0.000035054949 -1235.74261517945 -0.000066766790 -1235.74261463923 0.000000540218 -1235.74261537509 -0.000000735852 -1235.74261538869 -0.000000013603 -1235.74261541116 -0.000000022474 -1235.74261541259 -0.000000001429 -1235.74261541262 -0.000000000027 -1235.74261541264 -0.000000000020 -1235.74261541264 -0.000000000005 -1235.74261541 11 1.230949015251e+03 -5.474180266067e+03 1.720980607459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 4160749568 MDV= 3941978758 LenX= 3941978758 LenY= 3941936701 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722684 -18.862074 -18.774792 -14.109428 -14.065105 -14.032702 -10.045193 -10.030227 -10.008337 -9.996014 -9.982378 -9.966616 -9.955196 -9.946425 -9.945781 -9.942803 -9.932455 -9.917567 -9.201677 -7.027517 -7.013815 -7.013152 -1.057222 -0.994787 -0.939874 -0.879686 -0.831765 -0.820982 -0.786239 -0.743209 -0.719660 -0.713609 -0.677125 -0.640265 -0.637698 -0.583220 -0.574919 -0.550153 -0.518474 -0.502567 -0.499450 -0.463514 -0.457174 -0.443881 -0.436853 -0.429671 -0.418479 -0.416358 -0.392383 -0.390965 -0.389155 -0.373653 -0.367038 -0.362432 -0.357507 -0.357337 -0.347071 -0.327474 -0.292414 -0.287089 -0.275390 -0.271489 -0.258259 -0.249790 -0.246027 -0.245360 -0.228235 -0.114799 -0.101585 -0.060325 -0.043668 -0.032083 -0.014178 -0.013033 0.013325 0.072318 0.082031 0.089093 0.093999 0.102225 0.104822 0.118670 0.129151 0.130403 0.137673 0.144834 0.156112 0.160890 0.166484 0.171118 0.199156 0.204183 0.212510 0.219314 0.229334 0.238300 0.241788 0.252873 0.254646 0.257393 0.270027 0.275217 0.283806 0.284891 0.293745 0.299426 0.307788 0.316911 0.318353 0.325916 0.334843 0.338481 0.347748 0.355800 0.364762 0.379134 0.383506 0.384065 0.388659 0.403919 0.408429 0.414825 0.423371 0.439067 0.446812 0.461468 0.475926 0.483210 0.491015 0.504049 0.505064 0.508794 0.541538 0.549160 0.572074 0.589120 0.605257 0.608009 0.614776 0.622982 0.643947 0.644318 0.660979 0.669637 0.678229 0.690263 0.731151 0.734926 0.755763 0.785023 0.789969 0.792630 0.815037 0.848962 0.863095 0.882133 0.885849 0.907736 0.933771 0.949532 0.960663 0.974013 1.002241 1.020316 1.048041 1.061002 1.076548 1.085988 1.117303 1.124008 1.170656 1.180917 1.214300 1.261575 1.288016 1.323424 1.370080 1.382929 1.421828 1.456996 1.678615 1.747299 5.855967 5.889968 5.890587 8.797806 22.248737 22.352889 22.437237 22.458639 22.484277 22.542870 22.567416 22.608371 22.654906 22.667620 22.691900 22.747565 31.448715 31.455084 31.517918 41.489947 41.531111 217.700838 137.016861 29.115878 29.116989 22.044338 22.048083 22.045100 15.955935 15.955747 15.955276 15.956383 15.953944 15.954000 15.951838 15.954372 15.954446 15.953223 15.953186 15.955848 21.398124 20.478970 20.497473 20.497880 2.366342 2.359706 2.165022 2.015032 1.972407 2.194347 2.243548 1.888868 1.776490 1.985734 1.518466 1.763716 1.864800 1.694630 1.819171 1.627591 1.725288 1.595082 1.545446 1.411996 1.272483 1.482397 1.821901 1.558729 1.262589 1.278292 1.892688 1.936713 1.098410 1.368553 1.563221 1.497544 1.471490 1.645887 2.143929 1.676640 1.767987 2.404804 2.070188 1.755685 1.385108 2.161553 1.777403 2.240075 1.692661 1.821609 1.650910 2.033283 1.798943 2.707726 3.023397 1.844783 1.880249 2.175719 2.056315 1.474524 2.023864 1.830544 1.876473 1.209316 1.581674 1.278344 1.393269 1.376786 1.492048 1.802867 1.792490 1.055183 1.547411 1.222351 1.557233 1.706069 1.592502 1.243216 1.322737 1.726713 1.290796 1.620533 1.884973 1.806485 1.333978 1.567504 1.680148 1.357089 1.604788 1.777711 1.388912 1.604967 2.337094 2.084918 2.236668 1.447664 1.468201 1.973174 2.237096 1.482187 2.345952 2.059342 1.501795 2.440859 2.417490 1.458764 2.516546 2.548523 2.452538 3.066197 2.901176 2.236102 1.589283 2.521202 1.858540 2.037480 2.163686 3.442254 2.826161 2.117349 2.687303 2.477912 2.318661 2.378854 2.232706 2.164296 3.038810 2.631293 2.483031 2.607288 2.499846 2.568340 2.784417 2.500227 2.874289 2.598387 2.789241 2.727116 2.605522 2.742141 2.780763 3.001916 2.891223 3.000608 2.866043 2.800401 2.529301 2.868953 3.359621 2.637735 3.153427 3.020153 3.227047 2.719437 2.869608 2.675618 2.895251 3.320226 3.547035 3.977038 3.139852 3.996227 5.188479 5.355741 16.518083 16.516884 16.577069 34.865806 57.408924 57.406411 57.399814 57.407752 57.407775 57.402181 57.408185 57.390172 57.395800 57.397375 57.390982 57.382987 80.070007 80.069622 80.067950 105.840966 105.844114 561.932600 1.230949015251D+03 PT6288.900S Fri Jun 2 13:13:26 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 Cl O O N N N C C C C C C C C C C C C H H H H H H H H 0.016861 -0.151204 -0.167615 -0.199950 0.022196 -0.022850 0.097728 0.149874 0.093515 0.434514 -0.269704 -0.314012 -0.533735 -0.307717 0.202764 -0.214040 -0.153546 -0.766896 0.233807 0.283607 0.268624 0.284689 0.264309 0.233320 0.257884 0.257580 0.00000 -14.03270 -10.04519 -10.03023 -10.00834 -9.99601 -9.98238 -9.96662 -9.95520 -9.94643 -9.94578 -9.94280 -9.93245 -9.91757 -9.20168 -7.02752 -7.01381 -7.01315 -1.05722 -0.99479 -0.93987 -0.87969 -0.83176 -0.82098 -0.78624 -0.74321 -0.71966 -0.71361 -0.67713 -0.64026 -0.63770 -0.58322 -0.57492 -0.55015 -0.51847 -0.50257 -0.49945 -0.46351 -0.45717 -0.44388 -0.43685 -0.42967 -0.41848 -0.41636 -0.39238 -0.39097 -0.38916 -0.37365 -0.36704 -0.36243 -0.35751 -0.35734 -0.34707 -0.32747 -0.29241 -0.28709 -0.27539 -0.27149 -0.25826 -0.24979 -0.24603 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-0.12751 0.46367 -0.41575 -0.00897 -0.20314 0.21990 2.32829 0.21646 -0.13876 -0.18718 -0.37075 0.05185 -0.52362 -0.40244 -0.53011 -0.04225 -0.14126 -0.04721 0.03086 -0.07368 0.05623 -0.00001 0.00120 -0.00259 -0.02031 -0.04910 -0.03104 -0.00473 0.00028 0.00911 -0.00536 -0.01474 -0.14242 -0.00055 -0.00463 -0.01590 -0.00636 -0.02462 -0.02937 0.00334 0.00222 -0.00323 -0.00412 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97476 1.01011 1.09110 0.92844 1.78175 1.80301 1.80261 0.22885 0.22736 0.22751 0.65713 0.92595 0.91946 0.55481 0.96527 0.96434 1.13260 0.85897 0.97334 0.92383 0.96363 1.17853 1.20701 0.25352 0.37171 0.40473 1.13252 0.85917 0.97339 0.86545 1.25812 1.07098 1.04898 0.38601 0.31775 0.32979 1.15923 0.83094 0.83052 0.73473 0.96340 1.04824 1.07137 0.10978 0.21993 0.28416 1.15976 0.83026 0.88881 0.75496 0.96390 1.00210 0.96398 -0.06287 0.23814 0.26419 1.16047 0.82949 0.95179 0.84882 0.68872 1.01682 0.98420 0.07492 0.24023 0.25363 1.17428 0.81382 0.74899 0.47155 0.89471 0.88064 0.85880 -0.04218 -0.01316 0.06574 1.17451 0.81387 0.78703 0.23817 0.91512 0.79325 0.78607 0.06746 0.12796 0.13860 1.17438 0.81385 0.76402 0.40262 0.92283 0.83556 0.82192 -0.07916 0.11236 0.14534 1.17437 0.81414 0.78129 0.22257 0.83835 0.84237 0.85761 -0.10310 0.03908 0.08794 1.17444 0.81418 0.78242 0.46176 0.91620 0.83785 0.80875 0.12215 0.16762 0.17493 1.17439 0.81399 0.75636 0.56341 0.92134 0.86269 0.82347 0.02936 0.17395 0.18927 1.17428 0.81412 0.74527 0.56775 0.86393 0.91084 0.88180 0.02884 0.23319 0.23855 1.17436 0.81399 0.75353 0.54691 0.90792 0.87414 0.84193 0.06697 0.15002 0.17648 1.17446 0.81399 0.78104 0.33957 0.93555 0.81800 0.80260 -0.06970 0.06855 0.11690 1.17438 0.81407 0.75320 0.54315 0.92957 0.85965 0.82752 0.04644 0.12923 0.15137 1.17453 0.81394 0.75434 0.64164 0.76338 0.89721 0.86653 -0.04583 0.08338 0.13631 1.17416 0.81436 0.72483 0.71641 0.86980 0.93867 0.93573 0.15521 0.21527 0.20989 0.50739 0.19400 0.50828 0.21328 0.50060 0.18231 0.50618 0.20243 0.51011 0.22437 0.50546 0.25140 0.50548 0.25151 0.50576 0.24029 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 Cl O O N N N C C C C C C C C C C C C H H H H H H H H -0.030320 -0.267868 -0.242166 -0.252304 -0.003212 -0.049106 0.146821 0.157960 0.086282 0.445383 -0.260284 -0.308225 -0.458573 -0.306246 0.219037 -0.228560 -0.085437 -0.754340 0.298612 0.278440 0.317088 0.291390 0.265516 0.243144 0.243016 0.253954 0.00000 3.02870254e-01 -7.58276725e-01 6.37274260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7698 -1.9273 1.6198 2.6327 -104.3435 -114.3936 -112.7807 -3.8894 3.6379 1.9955 6.1625 -3.8877 -2.2748 -3.8894 3.6379 1.9955 207.3233 -100.0117 46.1050 10.8685 -78.2989 60.1772 25.5864 -35.5107 24.0125 20.7825 -7922.4344 -743.8175 -487.8571 -434.3638 179.2019 -300.1258 228.1603 30.7264 228.8860 -1539.2885 -1468.4881 -201.9174 78.3903 5.4692 -93.1704 0 -1235.7426154 5.056E-9 1.962E-5 4.5816341,-2.8904086,-1.6912255,-2.8916701,2.7047149,1.4835884 C01 [X(C12H8Cl1N3O2)] 0.3028703 -0.7582767 0.6372743 @ -0.000015763 0.000001795 -0.000003114 0.000088112 -0.000001150 0.000020201 -0.000007856 0.000003876 -0.000003619 0.000012681 -0.000034470 0.000053017 0.000016079 -0.000002142 -0.000000500 -0.000063157 0.000002693 -0.000018316 -0.000014956 0.000008051 -0.000007363 0.000027869 0.000001449 -0.000012940 0.000006553 -0.000008068 0.000007264 -0.000043039 -0.000013491 -0.000029855 -0.000029962 0.000009361 0.000003732 -0.000002319 0.000000038 0.000001462 0.000004442 0.000047602 0.000014625 -0.000010530 0.000003860 -0.000000402 -0.000025727 0.000000233 -0.000001976 -0.000004392 0.000002684 -0.000002520 0.000030543 0.000000760 -0.000001509 0.000011948 -0.000028396 0.000017114 0.000011321 -0.000006999 -0.000014284 -0.000001191 0.000000504 -0.000004118 -0.000011890 -0.000008920 -0.000012693 0.000001370 -0.000002056 -0.000001392 0.000000472 0.000003199 -0.000004207 -0.000000799 0.000007737 -0.000011839 0.000004424 0.000016767 -0.000002715 0.000015768 -0.000004916 0.000015946 253.60029999999983 AuxInfo=1/0/N:18,16,12,13,14,11,15,17,7,9,10,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:26ClOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2;;s3s4s7;s5s7;s2s4;s4s5;s7;s10;s9;s6s13;s12;s1s14s16;s15;s11;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000063334 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.60029999999983 0 1 AuxInfo=1/0/N:18,16,12,13,14,11,15,17,7,9,10,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:26ClOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2;;s3s4s7;s5s7;s2s4;s4s5;s7;s10;s9;s6s13;s12;s1s14s16;s15;s11;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17028.inp" -scrdir="/scratch/" chk=000063334-Freq.chk nprocshared=8 mem=31GB #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 000063334 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 2 2 2 0 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 (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| 0.000125 0.000035 0.013664 0.004172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.193198e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.5080211840 204 476 204 67 67 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 26 26 26 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 0 253.60029999999983 AuxInfo=1/0/N:18,16,12,13,14,11,15,17,7,9,10,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:26ClOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2;;s3s4s7;s5s7;s2s4;s4s5;s7;s10;s9;s6s13;s12;s1s14s16;s15;s11;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.009785 0.000000 6.889931 4.196177 0.000000 6.817268 2.376437 2.365603 0.000000 5.205064 4.016164 4.188574 2.424161 0.000000 10.413190 1.482669 4.955625 3.640803 5.492365 0.000000 4.620790 4.818899 2.429883 2.447226 2.485131 6.065598 0.000000 6.091679 3.720014 1.262243 1.453061 2.927849 4.800879 1.470981 0.000000 4.100009 4.909789 3.702224 2.784665 1.409942 6.320840 1.432506 2.522265 0.000000 8.224069 1.398759 2.804752 1.412896 3.678416 2.326563 3.761002 2.476514 4.195390 0.000000 6.385645 2.708241 3.650650 1.419692 1.313076 4.180906 2.779410 2.501714 2.331632 2.444826 0.000000 4.093351 6.135117 2.907813 3.764111 3.770944 7.291598 1.419987 2.497701 2.468721 4.965037 4.197967 0.000000 9.165501 2.284316 2.830967 2.577112 4.975260 2.332498 4.560432 3.107704 5.290518 1.383995 3.797287 5.531891 0.000000 2.779731 6.276992 4.894574 4.204482 2.428944 7.710654 2.468258 3.818292 1.420038 5.614373 3.616274 2.846063 6.700318 0.000000 10.425910 2.241802 4.274000 3.646927 5.874407 1.355407 5.874775 4.462057 6.431519 2.240946 4.590462 6.930161 1.443058 7.851400 0.000000 2.787973 7.263685 4.309675 4.896413 4.253409 8.511496 2.449994 3.788487 2.843752 6.197423 5.017920 1.403318 6.877753 2.471213 8.250360 0.000000 1.816456 7.296058 5.105292 5.043206 3.703343 8.666687 2.804405 4.275352 2.425711 6.440429 4.756967 2.428665 7.352023 1.399887 8.626107 1.419073 0.000000 11.805723 3.684506 5.335773 5.096044 7.369748 2.466021 7.207050 5.753676 7.871392 3.711149 6.091251 8.148664 2.647047 9.290256 1.502680 9.511145 9.994455 0.000000 7.289777 2.244322 4.489316 2.126388 2.085609 3.697043 3.870201 3.452636 3.337578 2.585788 1.092113 5.289406 3.957260 4.511436 4.410864 6.090421 5.741127 5.894965 0.000000 4.967089 6.401650 2.584866 4.117323 4.648831 7.396513 2.168172 2.687423 3.451606 5.106991 4.848558 1.094299 5.399606 3.940167 6.838916 2.179245 3.432429 7.916866 5.916167 0.000000 9.098041 3.331553 2.329634 3.024619 5.433413 3.373761 4.494322 3.036420 5.475375 2.211626 4.398387 5.220382 1.083560 6.832822 2.278485 6.614688 7.286709 3.055666 4.764335 4.884518 0.000000 2.943223 6.645601 5.840859 4.816197 2.631027 8.118499 3.451787 4.689743 2.170176 6.187351 3.938067 3.938374 7.381644 1.092415 8.421916 3.469898 2.189189 9.898038 4.644189 5.032367 7.633923 0.000000 2.909528 8.260822 4.992743 5.884724 5.346218 9.458626 3.447435 4.674546 3.936770 7.133236 6.093062 2.178789 7.698818 3.452716 9.105381 1.093219 2.183980 10.298802 7.171253 2.531007 7.322350 4.365070 0.000000 12.027774 4.294335 5.427113 5.468267 7.786031 3.196835 7.428970 5.973179 8.187959 4.152583 6.543746 8.274306 2.986401 9.592699 2.157202 9.651040 10.217311 1.104522 6.432309 7.958779 3.155127 10.251173 10.384943 0.000000 12.020760 4.294678 5.422921 5.465107 7.782560 3.198890 7.423542 5.968767 8.183010 4.150542 6.541258 8.267834 2.983059 9.587041 2.156836 9.644027 10.210717 1.104482 6.431548 7.952292 3.150223 10.245824 10.377384 1.783701 0.000000 12.573121 3.987277 6.309311 5.775400 7.906414 2.552346 8.024821 6.603319 8.556857 4.362595 6.598705 9.053086 3.522562 9.974621 2.151094 10.388665 10.775810 1.101828 6.229280 8.893666 4.088070 10.498010 11.221365 1.791644 1.791668 0.000000 C12H8ClN3O2 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 0 253.60029999999983 AuxInfo=1/0/N:18,16,12,13,14,11,15,17,7,9,10,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:26ClOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2;;s3s4s7;s5s7;s2s4;s4s5;s7;s10;s9;s6s13;s12;s1s14s16;s15;s11;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4768131 0.1543658 0.1398817 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= 8256 NPrTT= 42596 LenC2= 7036 LenP2D= 23238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1235.41172396695 -1235.01667096588 0.395053001075 -1235.50288389226 -0.486212926385 -1235.72011106396 -0.217227171700 -1235.72529586268 -0.005184798717 -1235.74124332752 -0.015947464842 -1235.74224971652 -0.001006389002 -1235.74237672407 -0.000127007551 -1235.74241385106 -0.000037126985 -1235.74242096201 -0.000007110954 -1235.74261125564 -0.000190293624 -1235.74261048192 0.000000773712 -1235.74261160813 -0.000001126206 -1235.74261159946 0.000000008675 -1235.74261165048 -0.000000051028 -1235.74261165403 -0.000000003549 -1235.74261165437 -0.000000000342 -1235.74261165443 -0.000000000052 -1235.74261165442 0.000000000008 -1235.74261165 19 1.230948930086e+03 -5.474179848826e+03 1.720980285902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078603. IVT= 146638 IEndB= 146638 NGot= 4160749568 MDV= 3941978426 LenX= 3941978426 LenY= 3941936369 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939976. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.13D-14 1.23D-09 XBig12= 8.53D+02 1.65D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.13D-14 1.23D-09 XBig12= 2.15D+02 3.28D+00. 78 vectors produced by pass 2 Test12= 1.13D-14 1.23D-09 XBig12= 1.22D+00 1.91D-01. 78 vectors produced by pass 3 Test12= 1.13D-14 1.23D-09 XBig12= 1.26D-03 4.93D-03. 73 vectors produced by pass 4 Test12= 1.13D-14 1.23D-09 XBig12= 5.02D-07 8.16D-05. 21 vectors produced by pass 5 Test12= 1.13D-14 1.23D-09 XBig12= 9.74D-11 9.10D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.23D-09 XBig12= 1.19D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 408 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.903 3.348 156.312 -0.030 -0.003 67.646 588.607 16.208 388.270 -0.140 -0.054 103.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090.700S Fri Jun 2 13:15:53 2017 -100.72270 -18.86207 -18.77480 -14.10943 -14.06509 -14.03270 -10.04520 -10.03022 -10.00834 -9.99601 -9.98238 -9.96661 -9.95520 -9.94643 -9.94579 -9.94281 -9.93245 -9.91757 -9.20169 -7.02753 -7.01383 -7.01317 -1.05722 -0.99479 -0.93988 -0.87969 -0.83177 -0.82098 -0.78624 -0.74321 -0.71966 -0.71361 -0.67713 -0.64027 -0.63770 -0.58322 -0.57492 -0.55015 -0.51847 -0.50257 -0.49945 -0.46351 -0.45718 -0.44388 -0.43685 -0.42967 -0.41848 -0.41636 -0.39238 -0.39097 -0.38916 -0.37366 -0.36704 -0.36243 -0.35751 -0.35734 -0.34707 -0.32748 -0.29242 -0.28709 -0.27539 -0.27149 -0.25826 -0.24979 -0.24603 -0.24536 -0.22823 -0.11480 -0.10159 -0.06033 -0.04367 -0.03209 -0.01417 -0.01303 0.01332 0.07232 0.08203 0.08909 0.09399 0.10222 0.10481 0.11867 0.12915 0.13040 0.13767 0.14484 0.15610 0.16089 0.16647 0.17113 0.19914 0.20414 0.21250 0.21930 0.22933 0.23832 0.24179 0.25286 0.25460 0.25737 0.27001 0.27520 0.28378 0.28489 0.29374 0.29943 0.30776 0.31693 0.31834 0.32592 0.33484 0.33849 0.34776 0.35580 0.36477 0.37916 0.38350 0.38407 0.38867 0.40392 0.40844 0.41482 0.42338 0.43909 0.44681 0.46147 0.47592 0.48321 0.49101 0.50408 0.50508 0.50880 0.54153 0.54918 0.57209 0.58913 0.60525 0.60800 0.61477 0.62298 0.64394 0.64433 0.66098 0.66964 0.67819 0.69025 0.73114 0.73494 0.75576 0.78502 0.78994 0.79262 0.81502 0.84897 0.86308 0.88213 0.88584 0.90773 0.93373 0.94954 0.96062 0.97401 1.00223 1.02029 1.04805 1.06099 1.07652 1.08599 1.11726 1.12401 1.17065 1.18092 1.21428 1.26157 1.28801 1.32341 1.37005 1.38291 1.42183 1.45697 1.67860 1.74729 5.85593 5.88996 5.89058 8.79779 22.24874 22.35289 22.43723 22.45864 22.48428 22.54287 22.56741 22.60837 22.65490 22.66762 22.69190 22.74756 31.44872 31.45509 31.51792 41.48995 41.53111 217.70082 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 Cl O O N N N C C C C C C C C C C C C H H H H H H H H -0.030386 -0.267857 -0.242099 -0.252282 -0.003203 -0.049126 0.146763 0.157799 0.086383 0.445454 -0.260305 -0.308296 -0.458493 -0.306300 0.218995 -0.228581 -0.085315 -0.754320 0.298647 0.278477 0.317029 0.291406 0.265508 0.243141 0.243011 0.253951 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 Cl O O N N N C C C C C C C C C C C C -0.030386 -0.267857 -0.242099 -0.252282 -0.003203 -0.049126 0.146763 0.157799 0.086383 0.445454 0.038342 -0.029819 -0.141465 -0.014894 0.218995 0.036927 -0.085315 -0.014216 0.00000 2.30623752e-01 1.00978980e+00 3.14297751e-03 3.30902701e+02 3.34750431e+00 1.56311595e+02 -3.00179511e-02 -2.69721194e-03 6.76455022e+01 -6.7381 -4.8689 -0.0012 0.0002 0.0016 6.1719 31.8331 42.4054 93.6259 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 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 31.8318 42.3360 93.6249 95.6897 124.1702 131.8425 182.0732 189.6887 237.4094 257.7714 280.7454 286.1654 326.1610 378.7962 395.4973 421.2473 425.6282 502.1131 506.2838 543.6032 575.5594 602.8768 626.5106 640.0420 659.1251 677.7805 683.3914 744.5605 779.3427 810.3193 843.2497 845.6867 863.0674 870.7310 897.4120 920.1061 934.5850 964.6061 983.5085 1002.5020 1022.3020 1046.9443 1063.3100 1112.0468 1119.1572 1171.0243 1209.4822 1234.9650 1251.5434 1270.1269 1368.3923 1391.5416 1401.8966 1408.1861 1418.5385 1439.4369 1451.0598 1465.3781 1481.0973 1547.4037 1555.9240 1591.7382 1601.2783 1626.1538 2995.7448 3080.2969 3112.1437 3160.2966 3180.7364 3187.2604 3187.8745 3284.3634 8.5676 5.0731 8.4466 6.1263 1.5686 2.0654 4.4735 7.3326 11.2191 5.8003 5.6816 4.5903 11.1315 8.6907 4.9430 6.3830 3.0594 3.8667 8.2879 8.4472 7.4628 7.0813 5.4636 6.3297 4.2080 6.6718 5.1037 6.7411 3.7031 11.8047 1.5427 8.3549 1.3019 6.5933 1.4701 1.4360 7.5091 2.3241 1.3417 2.2655 4.2872 1.5043 1.8547 2.2030 2.0339 3.4836 2.3618 2.4862 2.6453 2.8729 2.3892 1.8313 2.7183 1.9153 3.3206 4.7035 2.7442 1.0443 1.3492 7.9251 8.1894 8.4652 7.5746 11.0897 1.0368 1.0984 1.0994 1.0890 1.0972 1.0937 1.0948 1.0997 0.0051 0.0054 0.0436 0.0331 0.0142 0.0212 0.0874 0.1554 0.3726 0.2271 0.2638 0.2215 0.6977 0.7347 0.4555 0.6673 0.3266 0.5744 1.2517 1.4707 1.4566 1.5164 1.2635 1.5278 1.0771 1.8058 1.4044 2.2018 1.3252 4.5669 0.6463 3.5205 0.5714 2.9452 0.6976 0.7163 3.8643 1.2741 0.7646 1.3415 2.6399 0.9714 1.2355 1.6051 1.5009 2.8146 2.0356 2.2341 2.4412 2.7307 2.6359 2.0893 3.1476 2.2377 3.9368 5.7420 3.4044 1.3213 1.7438 11.1805 11.6809 12.6366 11.4431 17.2780 5.4824 6.1404 6.2735 6.4083 6.5401 6.5463 6.5549 6.9893 0.0033 5.2980 1.9828 0.9512 2.4000 2.9016 0.8058 3.7187 0.9752 1.1475 1.8997 0.5270 1.5734 0.0916 14.2100 3.3591 9.6440 0.9496 2.3101 7.6269 3.7189 0.1894 5.0689 24.0137 5.2656 0.0915 7.8881 12.6034 10.3770 3.5252 31.3584 57.1345 44.8291 39.6157 7.0553 26.2259 17.8212 1.5569 1.0404 1.9594 11.3138 6.8849 53.1375 6.2289 59.9048 3.0491 47.6604 75.3638 49.4085 17.1197 15.5645 25.1667 30.0998 88.2233 5.6387 35.5831 120.9276 17.9341 9.6979 89.7311 294.2259 3.2056 223.2920 264.8196 15.9987 11.8582 7.5709 0.5149 1.3723 2.4459 1.5745 7.9659 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.25 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 -0.18 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 -0.15 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.30 0.00 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.10 0.11 -0.03 0.30 -0.11 0.03 0.30 0.00 0.00 0.43 0.00 0.00 -0.04 0.00 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