Gaussian 09 GINC-KIMIK2022 CBGUSER 000227472 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 189.56139999999994 0 1 AuxInfo=1/0/N:10,11,12,9,7,8,13,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21ClNNN2N2N2C3C3C3CCC3C3HHHHHHHH/rB:;;;;s3;s3;s2s4s7;s5s7;s2;s2;s6s9;s1s4s5;s3;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1596.inp" -scrdir="/scratch/" chk=000227472.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 000227472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 7 7 9 10 10 10 11 11 11 12 13 8 10 11 6 7 14 8 13 9 13 12 8 9 12 15 16 17 18 19 20 21 1.7197 1.4039 1.4865 1.4876 1.352 1.4006 1.0081 1.3626 1.3862 1.3725 1.3458 1.3566 1.4358 1.4456 1.4399 1.1028 1.1044 1.1042 1.1022 1.1097 1.1009 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 6 6 7 8 9 3 3 3 8 2 2 4 5 5 7 2 2 2 15 15 16 2 2 2 18 18 19 6 6 9 1 1 4 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 11 7 14 14 13 13 12 8 9 9 4 7 7 7 12 12 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 4 5 5 117.0694 117.049 114.1656 111.4063 121.3933 127.1058 118.8768 114.0259 108.5051 136.2873 105.4212 118.2861 118.7811 122.9745 117.9675 122.9228 131.776 105.2978 113.5094 110.873 109.047 107.065 109.5814 106.521 113.3072 109.5666 109.3396 107.0357 109.753 107.6693 109.3669 123.719 126.9139 114.6622 117.436 127.8952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 7 14 6 6 14 14 13 13 8 8 13 13 9 9 3 3 3 3 9 9 3 3 8 8 5 5 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 7 7 7 7 8 8 13 13 9 9 13 13 12 12 8 8 8 8 9 9 9 9 12 12 12 12 4 7 4 7 15 16 17 15 16 17 18 19 20 18 19 20 12 12 8 9 8 9 2 7 1 5 7 12 1 4 9 21 2 4 2 4 5 12 5 12 6 21 6 21 148.3545 -37.8187 7.3547 -178.8185 -37.3704 -157.926 85.098 104.7269 -15.8286 -132.8046 71.6793 -47.7713 -165.5548 -70.4261 170.1233 52.3397 -0.226 -176.9284 -179.2141 -0.1175 -2.7438 176.3527 172.7005 -1.4371 -178.8596 2.1108 0.1511 -179.0673 179.6076 -1.3861 0.4816 -179.6624 5.5214 179.3956 -173.4896 0.3846 -179.0062 0.3894 0.2848 179.6805 178.7779 -1.0723 -0.5419 179.6079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24606 LenC2= 4494 LenP2D= 15490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00503 0.00570 0.01515 0.01597 0.01648 0.01733 0.01745 0.01768 0.01883 0.01947 0.02225 0.04473 0.06099 0.06989 0.07116 0.07246 0.07488 0.14342 0.15475 0.15960 0.16000 0.16017 0.16058 0.16667 0.16849 0.20671 0.24272 0.24875 0.24920 0.24991 0.25088 0.26328 0.26922 0.29866 0.32758 0.33212 0.33299 0.33370 0.33493 0.33564 0.33794 0.34808 0.36118 0.36603 0.38052 0.38749 0.41803 0.45125 0.45524 0.46298 0.47030 0.49047 0.51716 0.52482 0.55060 0.55408 RFO step: Lambda=-4.10904027D-08. 1 2 3 0.00109060 0.00000138 0.00000000 0.00000134 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44764 2.60923 2.77886 2.78883 2.63070 2.63167 1.91888 2.58819 2.56311 2.61086 2.52730 2.57116 2.72392 2.71706 2.70949 2.09344 2.07991 2.09423 2.09065 2.07713 2.09076 2.05413 2.12157 2.10657 2.05504 1.96519 2.05560 2.26240 2.08041 1.95998 1.83942 2.38943 1.83535 2.05840 2.06154 2.17859 2.04306 2.16039 2.27841 1.84439 1.95065 1.89666 1.95329 1.87156 1.91584 1.87220 1.92791 1.88970 1.92774 1.90803 1.90173 1.90856 1.94043 2.09901 2.24375 1.99477 2.02429 2.26412 3.13371 -0.00735 -0.01113 3.13100 -1.05721 -3.11913 1.09976 2.08753 0.02561 -2.03868 2.09103 0.00227 -2.08702 -1.05369 3.14074 1.05145 -0.00010 -3.13988 -3.13887 -0.00036 0.00065 3.13915 -3.13957 0.00152 3.14058 -0.00056 0.00109 -3.13851 3.14127 -0.00078 0.00053 -3.14141 -0.00509 3.13703 3.13988 -0.00118 -3.13937 0.00065 -0.00017 3.13985 3.13911 -0.00209 -0.00076 3.14122 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00012 0.00011 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00005 0.00011 -0.00013 -0.00015 0.00004 0.00007 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00061 -0.00069 -0.00010 -0.00018 0.00068 0.00069 0.00066 0.00018 0.00020 0.00017 -0.00311 -0.00303 -0.00310 -0.00262 -0.00253 -0.00261 0.00002 0.00005 0.00004 0.00000 0.00000 -0.00003 -0.00005 0.00002 0.00003 0.00006 0.00002 0.00016 -0.00005 -0.00008 -0.00003 -0.00004 -0.00004 -0.00012 0.00000 -0.00007 0.00008 -0.00002 0.00005 -0.00005 -0.00008 -0.00008 0.00004 0.00004 0.00003 0.00000 -0.00008 -0.00001 0.00003 -0.00005 -0.00001 0.00008 0.00008 0.00005 -0.00006 -0.00005 0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00007 0.00001 0.00005 -0.00001 -0.00006 0.00007 -0.00004 0.00001 0.00000 -0.00012 0.00002 0.00010 0.00007 0.00000 -0.00006 -0.00006 0.00009 -0.00003 0.00007 0.00007 -0.00007 -0.00004 0.00006 -0.00009 0.00002 0.00008 0.00003 -0.00011 0.00006 -0.00008 0.00002 0.00015 -0.00016 -0.00006 -0.00001 0.00006 0.00048 0.00015 0.00071 0.00037 -0.00164 -0.00168 -0.00157 -0.00186 -0.00190 -0.00179 -0.00038 -0.00031 -0.00028 -0.00017 -0.00009 -0.00006 -0.00010 -0.00022 -0.00002 0.00029 0.00011 0.00042 -0.00043 -0.00012 -0.00006 0.00007 -0.00007 0.00008 0.00016 0.00003 -0.00014 -0.00005 0.00076 0.00043 0.00042 0.00009 -0.00023 -0.00035 0.00001 -0.00011 0.00018 0.00008 0.00031 0.00021 0.00001 0.00002 -0.00006 0.00001 0.00002 -0.00004 -0.00001 0.00009 0.00010 0.00004 -0.00005 -0.00005 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00006 -0.00011 0.00017 -0.00001 -0.00004 0.00004 -0.00005 0.00003 0.00001 -0.00010 0.00001 0.00009 0.00000 0.00004 -0.00004 -0.00006 0.00007 -0.00001 0.00007 0.00006 -0.00007 -0.00004 0.00004 -0.00006 0.00007 0.00019 -0.00010 -0.00026 0.00011 -0.00001 0.00000 0.00014 -0.00014 -0.00004 0.00000 0.00004 -0.00013 -0.00054 0.00061 0.00019 -0.00096 -0.00098 -0.00091 -0.00167 -0.00170 -0.00162 -0.00350 -0.00334 -0.00338 -0.00279 -0.00263 -0.00267 -0.00008 -0.00017 0.00002 0.00029 0.00011 0.00039 -0.00048 -0.00010 -0.00003 0.00013 -0.00005 0.00024 0.00011 -0.00005 -0.00017 -0.00008 0.00072 0.00031 0.00042 0.00001 -0.00015 -0.00037 0.00007 -0.00016 0.00010 0.00001 0.00035 0.00025 3.44766 2.60925 2.77880 2.78883 2.63072 2.63163 1.91887 2.58828 2.56321 2.61091 2.52725 2.57111 2.72395 2.71706 2.70951 2.09347 2.07991 2.09422 2.09064 2.07714 2.09070 2.05413 2.12151 2.10646 2.05521 1.96518 2.05556 2.26244 2.08037 1.96001 1.83943 2.38933 1.83536 2.05849 2.06154 2.17863 2.04302 2.16033 2.27848 1.84438 1.95072 1.89672 1.95322 1.87152 1.91588 1.87214 1.92798 1.88989 1.92764 1.90777 1.90183 1.90855 1.94043 2.09915 2.24361 1.99473 2.02429 2.26416 3.13357 -0.00789 -0.01053 3.13119 -1.05817 -3.12012 1.09886 2.08586 0.02391 -2.04030 2.08753 -0.00106 -2.09040 -1.05648 3.13812 1.04878 -0.00018 -3.14004 -3.13885 -0.00007 0.00076 3.13954 -3.14005 0.00142 3.14056 -0.00042 0.00104 -3.13827 3.14138 -0.00083 0.00036 -3.14149 -0.00437 3.13735 3.14030 -0.00117 -3.13952 0.00028 -0.00010 3.13969 3.13921 -0.00209 -0.00041 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.005018 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.439022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 5 5 6 7 7 9 10 10 10 11 11 11 12 13 8 10 11 6 7 14 8 13 9 13 12 8 9 12 15 16 17 18 19 20 21 1.8244 1.3807 1.4705 1.4758 1.3921 1.3926 1.0154 1.3696 1.3563 1.3816 1.3374 1.3606 1.4414 1.4378 1.4338 1.1078 1.1006 1.1082 1.1063 1.0992 1.1064 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 6 6 7 8 9 3 3 3 8 2 2 4 5 5 7 2 2 2 15 15 16 2 2 2 18 18 19 6 6 9 1 1 4 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 11 7 14 14 13 13 12 8 9 9 4 7 7 7 12 12 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 4 5 5 121.5568 120.6976 117.7453 112.5969 117.7772 129.6257 119.199 112.2987 105.391 136.904 105.1581 117.9377 118.1175 124.824 117.0585 123.7813 130.543 105.6756 111.764 108.6707 111.9152 107.2325 109.7695 107.2694 110.4611 108.2718 110.4514 109.3223 108.961 109.3524 111.1784 120.2643 128.5574 114.292 115.9833 129.7248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 7 14 6 6 14 14 13 13 8 8 13 13 9 9 3 3 3 3 9 9 3 3 8 8 5 5 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 7 7 7 7 8 8 13 13 9 9 13 13 12 12 8 8 8 8 9 9 9 9 12 12 12 4 7 4 7 15 16 17 15 16 17 18 19 20 18 19 20 12 12 8 9 8 9 2 7 1 5 7 12 1 4 9 21 2 4 2 4 5 12 5 12 6 21 6 179.5481 -0.421 -0.6378 179.3931 -60.5739 -178.7131 63.0118 119.6067 1.4675 -116.8076 119.807 0.1302 -119.5775 -60.372 179.9512 60.2435 -0.0055 -179.9018 -179.8437 -0.0208 0.0371 179.86 -179.8842 0.0873 179.9422 -0.0318 0.0625 -179.8233 179.9817 -0.0447 0.0306 -179.9894 -0.2918 179.7388 179.9016 -0.0678 -179.8726 0.0372 -0.0096 179.9003 179.858 -0.1199 -0.0434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.56139999999994 AuxInfo=1/0/N:10,11,12,9,7,8,13,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21ClNNN2N2N2C3C3C3CCC3C3HHHHHHHH/rB:;;;;s3;s3;s2s4s7;s5s7;s2;s2;s6s9;s1s4s5;s3;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990439 0.000000 5.783539 3.220794 0.000000 2.620762 2.381173 3.774355 0.000000 2.627043 4.272648 3.582563 2.454454 0.000000 6.147459 4.506568 1.351974 4.601710 3.628851 0.000000 4.424351 2.495364 1.400601 2.398636 2.475914 2.274148 0.000000 3.901658 1.403935 2.632566 1.362647 2.874154 3.696249 1.435814 0.000000 3.873135 3.782850 2.264566 2.760780 1.372469 2.282438 1.445608 2.473564 0.000000 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22402 0.97463 1.00942 1.09791 0.89527 1.80247 1.78455 1.80156 0.22665 0.22805 0.22751 0.92785 0.69954 0.90713 0.90018 0.55302 0.94487 1.15928 0.83097 0.82508 0.74042 0.92940 0.96329 1.15085 0.05732 0.09489 0.37956 1.15917 0.83105 0.83469 0.72913 0.96986 0.96978 1.15866 0.13791 0.18424 0.43024 1.15969 0.83038 0.87842 0.74321 0.99199 1.04743 0.90473 0.01286 0.13622 0.31362 1.15972 0.83035 0.88568 0.73511 1.13888 0.91538 0.88249 0.22734 -0.13542 0.27793 1.15997 0.83016 0.90804 0.77956 0.81838 1.15417 0.87306 -0.06793 0.24744 0.28639 1.17422 0.81402 0.75160 0.34909 0.93945 0.81927 0.86582 -0.06802 -0.00968 0.22718 1.17438 0.81411 0.77570 0.23188 0.86419 0.89282 0.80189 -0.06940 0.05702 0.19862 1.17434 0.81401 0.76605 0.37696 0.89127 0.89971 0.81258 0.07973 -0.07062 0.23414 1.17425 0.81437 0.73286 0.71873 0.93175 0.84566 0.91082 0.21718 0.12657 0.18382 1.17427 0.81436 0.73544 0.70134 0.88556 0.83377 0.96177 0.17407 0.12296 0.23333 1.17433 0.81418 0.76287 0.53129 0.94843 0.84908 0.81722 0.13410 0.12565 0.22843 1.17434 0.81428 0.77199 0.51092 0.87672 0.85428 0.83429 0.30776 0.03145 0.23243 0.49459 0.16677 0.51124 0.23950 0.50897 0.24122 0.51684 0.25992 0.51094 0.25145 0.50354 0.21972 0.51358 0.26544 0.51106 0.20644 -5.9705 2.7477 0.7676 6.6171 -73.2115 -90.2073 -83.5286 -1.9515 -1.3891 0.0318 9.1043 -7.8915 -1.2128 -1.9515 -1.3891 0.0318 -52.2550 49.4459 21.9797 -30.4190 34.9928 11.9086 -3.4856 16.2362 5.1573 -3.0356 -1541.0252 -1957.2133 -125.0858 132.0645 12.3631 -16.7552 -83.0143 9.7185 -74.4275 -574.4054 -311.9505 -333.3131 -16.9607 6.1610 21.4364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:10,11,12,9,7,8,13,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21ClNNN2N2N2C3C3C3CCC3C3HHHHHHHH/rB:;;;;s3;s3;s2s4s7;s5s7;s2;s2;s6s9;s1s4s5;s3;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.029009 0.000000 5.860098 3.251928 0.000000 2.684050 2.358973 3.769458 0.000000 2.693518 4.262051 3.580271 2.438621 0.000000 6.251538 4.578215 1.392104 4.634343 3.653446 0.000000 4.511985 2.501460 1.392618 2.397855 2.487007 2.316720 0.000000 3.983919 1.380745 2.636045 1.369611 2.884060 3.746202 1.441437 0.000000 3.949293 3.769407 2.248071 2.738569 1.381608 2.305772 1.437809 2.467190 0.000000 6.407750 1.470511 3.066319 3.724655 5.237658 4.453826 2.974304 2.488785 4.407568 0.000000 5.124740 1.475785 4.719345 2.780319 5.118102 6.022486 3.841751 2.482921 4.942023 2.522091 0.000000 5.245900 4.789214 2.189656 4.146976 2.557330 1.360601 2.288470 3.646367 1.433801 5.067883 6.110714 0.000000 1.824415 3.600244 4.037697 1.356340 1.337391 4.512988 2.688852 2.351168 2.258243 4.839569 4.135895 3.656919 0.000000 6.692680 3.292126 1.015427 4.388888 4.549377 2.070411 2.184999 3.099416 3.247522 2.647025 4.750726 3.137212 4.871902 0.000000 6.727096 2.144217 2.804881 4.111154 5.319089 4.113224 2.981946 2.834346 4.365994 1.107802 3.269309 4.845271 5.088377 2.282968 0.000000 7.118761 2.100016 4.148030 4.458098 6.221201 5.527627 4.050101 3.376975 5.473679 1.100640 2.523856 6.168338 5.685041 3.634534 1.777938 0.000000 6.748328 2.146400 2.832224 4.128269 5.348936 4.142460 3.010802 2.852814 4.397733 1.108219 3.253486 4.877959 5.112245 2.300864 1.812698 1.778696 0.000000 5.780342 2.131522 5.255255 3.535387 5.828336 6.577264 4.487160 3.209206 5.621071 2.814627 1.106326 6.740395 4.858305 5.186137 3.317146 2.545450 3.756643 0.000000 4.212300 2.098399 5.084654 2.242379 4.680926 6.269917 3.970660 2.529358 4.804672 3.431454 1.099171 6.115869 3.521972 5.317740 4.100080 3.595136 4.089815 1.799129 0.000000 5.788506 2.131443 5.243875 3.539820 5.828061 6.565552 4.480992 3.207806 5.616586 2.813568 1.106383 6.732197 4.861642 5.171732 3.770772 2.562511 3.286386 1.800963 1.799511 0.000000 5.657803 5.852814 3.223655 5.000549 3.016027 2.126868 3.352811 4.661474 2.276009 6.153043 7.141032 1.086997 4.285145 4.115230 5.902262 7.253528 5.935691 7.776303 7.074331 7.768283 0.000000 0.8617086 0.6262586 0.3644013 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24606 LenC2= 4476 LenP2D= 15435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1004.35207836538 -1004.32108067126 0.030997694124 -1004.46725131463 -0.146170643371 -1004.47069102392 -0.003439709291 -1004.52921227900 -0.058521255079 -1004.53162072106 -0.002408442058 -1004.53173996857 -0.000119247516 -1004.53177963840 -0.000039669832 -1004.53178245995 -0.000002821542 -1004.53178469950 -0.000002239554 -1004.53178448460 0.000000214905 -1004.53178482528 -0.000000340688 -1004.53178498363 -0.000000158341 -1004.53178498885 -0.000000005221 -1004.53178498968 -0.000000000829 -1004.53178498976 -0.000000000086 -1004.53178498975 0.000000000016 -1004.53178498974 0.000000000010 -1004.53178499 18 1.000983016580e+03 -4.090382324376e+03 1.220240389852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34897748e+00 1.08102379e+00 3.01987325e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012661019 -0.038516319 -0.002417202 -0.002342235 -0.011209494 0.020429580 -0.006762458 -0.031569051 -0.002751122 0.009274669 -0.002257430 -0.001917616 0.002137388 -0.005766862 -0.001475992 0.024649561 0.028664085 0.002078059 0.002572969 -0.001011090 0.002090992 -0.002659836 0.004872207 -0.010864817 -0.011118508 0.004296758 0.002092855 -0.001669338 0.005752610 -0.007789377 0.004966445 -0.005737818 -0.014087471 -0.013234832 -0.012580403 -0.001376548 -0.021696141 0.042972733 0.004962513 -0.002802454 0.008279958 0.000861559 0.002756377 -0.000894459 0.002005145 0.002533430 -0.002436179 -0.002878838 -0.001823716 0.003902218 0.001205174 0.000560966 0.000212284 0.004179535 -0.000382352 0.004326979 0.004575042 -0.001061271 0.002931112 0.000804621 0.003440317 0.005768161 0.000273908 0.042972733 0.011544987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1004.54362689745 -1004.54367277025 -0.000045872795 -1004.54367776523 -0.000004994985 -1004.54367748237 0.000000282860 -1004.54367795867 -0.000000476295 -1004.54367808649 -0.000000127823 -1004.54367812342 -0.000000036929 -1004.54367812601 -0.000000002591 -1004.54367812654 -0.000000000530 -1004.54367812655 -0.000000000012 -1004.54367812658 -0.000000000028 -1004.54367813 11 1.000843558854e+03 -4.080377651074e+03 1.215361650353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690458 -14.093536 -14.064166 -14.052912 -14.014690 -14.010748 -10.018475 -10.014325 -9.974774 -9.967692 -9.960131 -9.940662 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22400 0.97484 1.00991 1.09509 0.90718 1.80184 1.78420 1.80126 0.22720 0.22875 0.22793 0.91384 0.68645 0.89879 0.92336 0.61256 0.96100 1.15912 0.83117 0.81419 0.69735 0.94584 0.95305 1.18928 0.06449 0.06344 0.41359 1.15921 0.83105 0.83251 0.74713 0.95999 0.96739 1.15445 0.17289 0.17795 0.43561 1.15961 0.83047 0.87442 0.71905 1.00054 1.04336 0.92419 0.01780 0.14909 0.30755 1.15974 0.83032 0.88713 0.74195 1.13166 0.90684 0.89449 0.21826 -0.13057 0.27339 1.16012 0.83001 0.91849 0.79867 0.80090 1.12067 0.88128 -0.04991 0.24355 0.29139 1.17420 0.81405 0.75122 0.33390 0.94014 0.82296 0.86853 -0.07288 -0.00927 0.22415 1.17437 0.81416 0.77537 0.19571 0.86270 0.89041 0.80949 -0.05468 0.06078 0.18023 1.17433 0.81400 0.76576 0.37473 0.89047 0.89660 0.82001 0.07159 -0.07011 0.23124 1.17424 0.81440 0.73203 0.71833 0.92791 0.82030 0.94655 0.21301 0.11002 0.20114 1.17424 0.81437 0.73286 0.71714 0.89910 0.84574 0.94611 0.17404 0.14638 0.19679 1.17435 0.81415 0.76399 0.53643 0.94731 0.85378 0.80950 0.13325 0.12458 0.22341 1.17438 0.81430 0.76368 0.54701 0.87865 0.82827 0.82615 0.30316 0.03309 0.22090 0.49228 0.16210 0.51092 0.25079 0.51056 0.23605 0.51071 0.25109 0.51071 0.25837 0.50142 0.19049 0.51071 0.25842 0.50885 0.21114 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N N C C C C C C C H H H H H H H H -0.022043 -0.131519 -0.438158 -0.026083 0.086788 0.004845 0.153000 0.291464 0.031374 -0.657937 -0.646765 -0.380754 -0.389598 0.345617 0.238287 0.253389 0.238194 0.230921 0.308093 0.230875 0.280009 0.00000 -2.71225589e+00 1.36281807e+00 3.75781355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8939 3.4639 0.9551 7.7741 -72.4081 -91.8986 -83.9957 -1.0319 -0.2283 -1.5175 10.3593 -9.1311 -1.2282 -1.0319 -0.2283 -1.5175 -59.9820 60.0464 32.4106 -35.7849 38.5453 15.4277 -6.9796 20.0098 13.6456 -5.8767 -1560.3648 -2000.1075 -160.0627 139.1159 64.4603 5.2143 -164.4096 59.9055 -154.4546 -582.5487 -317.2188 -347.3560 -53.1309 11.9007 20.4310 0 -1004.5436781 6.388E-9 2.339E-5 7.7019181,-6.7887642,-0.9131538,-0.7671721,-0.1697643,-1.1282354 C01 [X(C7H8Cl1N5)] -2.7122559 1.3628181 0.3757814 @ -0.000008347 0.000002124 -0.000002814 -0.000054263 0.000032239 -0.000005997 -0.000030712 -0.000013438 -0.000002098 -0.000031774 -0.000042661 -0.000006369 -0.000023319 -0.000045906 -0.000004950 0.000014801 -0.000043224 0.000015712 0.000032798 0.000003339 -0.000025387 -0.000037043 0.000039472 0.000030502 0.000020041 0.000019596 0.000021269 0.000030933 -0.000013497 -0.000016152 0.000007706 0.000012401 0.000015102 -0.000011319 0.000063949 -0.000005445 0.000067419 0.000019399 -0.000022476 0.000008819 -0.000000490 0.000009738 -0.000009269 0.000000517 0.000020047 -0.000000184 0.000011572 -0.000004665 0.000005230 -0.000001937 0.000007628 0.000020692 -0.000001401 -0.000001912 -0.000019768 -0.000011827 -0.000013848 0.000009211 -0.000004338 0.000001881 0.000008349 -0.000025889 -0.000009768 189.56139999999994 AuxInfo=1/0/N:10,11,12,9,7,8,13,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21ClNNN2N2N2C3C3C3CCC3C3HHHHHHHH/rB:;;;;s3;s3;s2s4s7;s5s7;s2;s2;s6s9;s1s4s5;s3;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000227472 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.56139999999994 0 1 AuxInfo=1/0/N:10,11,12,9,7,8,13,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21ClNNN2N2N2C3C3C3CCC3C3HHHHHHHH/rB:;;;;s3;s3;s2s4s7;s5s7;s2;s2;s6s9;s1s4s5;s3;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2256.inp" -scrdir="/scratch/" chk=000227472-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 000227472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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| 0.000121 0.000044 0.059521 0.013417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.521092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.6287837673 154 356 154 51 51 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 21 21 21 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 0 189.56139999999994 AuxInfo=1/0/N:10,11,12,9,7,8,13,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21ClNNN2N2N2C3C3C3CCC3C3HHHHHHHH/rB:;;;;s3;s3;s2s4s7;s5s7;s2;s2;s6s9;s1s4s5;s3;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.029010 0.000000 5.860097 3.251929 0.000000 2.684049 2.358973 3.769459 0.000000 2.693517 4.262051 3.580270 2.438621 0.000000 6.251538 4.578215 1.392104 4.634343 3.653446 0.000000 4.511984 2.501460 1.392618 2.397855 2.487007 2.316720 0.000000 3.983919 1.380745 2.636045 1.369611 2.884061 3.746202 1.441437 0.000000 3.949292 3.769408 2.248071 2.738570 1.381608 2.305772 1.437810 2.467191 0.000000 6.407750 1.470510 3.066319 3.724655 5.237658 4.453826 2.974303 2.488785 4.407568 0.000000 5.124740 1.475784 4.719345 2.780318 5.118102 6.022486 3.841750 2.482920 4.942023 2.522090 0.000000 5.245900 4.789214 2.189655 4.146976 2.557330 1.360601 2.288470 3.646367 1.433801 5.067883 6.110713 0.000000 1.824415 3.600244 4.037697 1.356340 1.337391 4.512989 2.688852 2.351168 2.258243 4.839569 4.135894 3.656919 0.000000 6.692680 3.292126 1.015427 4.388888 4.549377 2.070410 2.184999 3.099416 3.247522 2.647025 4.750726 3.137212 4.871902 0.000000 6.727096 2.144217 2.804882 4.111154 5.319089 4.113224 2.981945 2.834345 4.365995 1.107802 3.269308 4.845271 5.088377 2.282969 0.000000 7.118762 2.100016 4.148030 4.458099 6.221201 5.527627 4.050101 3.376975 5.473680 1.100640 2.523856 6.168338 5.685041 3.634534 1.777938 0.000000 6.748327 2.146400 2.832224 4.128269 5.348935 4.142459 3.010801 2.852814 4.397733 1.108220 3.253486 4.877958 5.112245 2.300863 1.812698 1.778696 0.000000 5.780342 2.131522 5.255255 3.535387 5.828336 6.577263 4.487159 3.209205 5.621071 2.814627 1.106326 6.740394 4.858305 5.186137 3.317145 2.545450 3.756644 0.000000 4.212300 2.098399 5.084654 2.242378 4.680925 6.269917 3.970660 2.529357 4.804672 3.431454 1.099171 6.115868 3.521971 5.317740 4.100080 3.595137 4.089816 1.799129 0.000000 5.788506 2.131444 5.243876 3.539820 5.828061 6.565552 4.480992 3.207806 5.616587 2.813568 1.106383 6.732196 4.861642 5.171733 3.770772 2.562511 3.286387 1.800963 1.799511 0.000000 5.657803 5.852815 3.223655 5.000549 3.016027 2.126869 3.352812 4.661474 2.276009 6.153043 7.141032 1.086998 4.285145 4.115230 5.902262 7.253528 5.935691 7.776303 7.074330 7.768283 0.000000 C7H8ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:10,11,12,9,7,8,13,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21ClNNN2N2N2C3C3C3CCC3C3HHHHHHHH/rB:;;;;s3;s3;s2s4s7;s5s7;s2;s2;s6s9;s1s4s5;s3;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8617086 0.6262586 0.3644013 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24606 LenC2= 4476 LenP2D= 15435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1004.36835957705 -1004.41878003247 -0.050420455423 -1004.45715362228 -0.038373589803 -1004.15597664974 0.301176972541 -1004.51578783812 -0.359811188386 -1004.54192643973 -0.026138601607 -1004.54351705289 -0.001590613163 -1004.54371925457 -0.000202201679 -1004.54372214640 -0.000002891826 -1004.54372735715 -0.000005210750 -1004.54369577096 0.000031586190 -1004.54369605857 -0.000000287614 -1004.54369589076 0.000000167813 -1004.54369615981 -0.000000269055 -1004.54369617488 -0.000000015067 -1004.54369617519 -0.000000000307 -1004.54369617536 -0.000000000171 -1004.54369617539 -0.000000000033 -1004.54369617539 0.000000000005 -1004.54369618 19 1.000843387104e+03 -4.080377420648e+03 1.215361553601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 3.91D+02 1.16D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 1.98D+02 3.11D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.07D+00 1.57D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 1.10D-03 4.13D-03. 50 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 2.28D-07 5.43D-05. 12 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 4.00D-11 1.16D-06. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 7.32D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.879 -1.796 154.067 -0.102 0.026 55.986 328.129 -14.624 319.507 -0.280 0.024 86.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT838S Sun Jan 7 20:05:08 2018 -100.69047 -14.09354 -14.06416 -14.05291 -14.01469 -14.01075 -10.01848 -10.01433 -9.97478 -9.96769 -9.96014 -9.94066 -9.93912 -9.16953 -6.99549 -6.98193 -6.98069 -0.98488 -0.93576 -0.89870 -0.82552 -0.77963 -0.77114 -0.72229 -0.69102 -0.67111 -0.59892 -0.58926 -0.56613 -0.53562 -0.49448 -0.48173 -0.45564 -0.44830 -0.43090 -0.42165 -0.40166 -0.39250 -0.38666 -0.37960 -0.37711 -0.36280 -0.32575 -0.28354 -0.27242 -0.26180 -0.25188 -0.25166 -0.24078 -0.21486 -0.20177 -0.08608 -0.04834 -0.00970 -0.00517 0.02198 0.04359 0.07074 0.08343 0.08398 0.09581 0.11664 0.11744 0.12869 0.13413 0.13875 0.16618 0.17456 0.17478 0.18311 0.20553 0.21349 0.21643 0.23986 0.25639 0.25673 0.26630 0.27262 0.27938 0.29376 0.30614 0.31558 0.33125 0.33552 0.34288 0.35724 0.37058 0.38526 0.40004 0.41608 0.41795 0.43337 0.43841 0.44999 0.46748 0.50155 0.51606 0.54292 0.54661 0.55234 0.57396 0.58325 0.58763 0.62946 0.64546 0.66314 0.67872 0.68696 0.71089 0.72775 0.73190 0.75185 0.76953 0.78651 0.83438 0.85835 0.88244 0.88857 0.93813 0.95210 0.98991 1.01330 1.01522 1.05496 1.07812 1.07870 1.10081 1.10645 1.15747 1.17032 1.18779 1.26681 1.33836 1.38477 1.42790 1.46681 1.51674 5.88862 5.91389 5.92017 8.83325 22.30322 22.43901 22.50713 22.52210 22.54642 22.60864 22.69608 31.40569 31.47625 31.47953 31.52207 31.54622 217.73724 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 Cl N N N N N C C C C C C C H H H H H H H H -0.022025 -0.131516 -0.438176 -0.025898 0.086979 0.004857 0.153248 0.291250 0.031072 -0.658022 -0.646785 -0.380723 -0.389721 0.345626 0.238324 0.253386 0.238225 0.230940 0.308083 0.230882 0.279993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N N C C C C C C C -0.022025 -0.131516 -0.092550 -0.025898 0.086979 0.004857 0.153248 0.291250 0.031072 0.071914 0.123120 -0.100730 -0.389721 0.00000 -2.62798956e+00 1.56461048e+00 1.30832630e-03 1.57879032e+02 -1.79637747e+00 1.54067157e+02 -1.02105174e-01 2.57587664e-02 5.59863224e+01 -3.9088 0.0016 0.0020 0.0026 10.2797 10.6942 59.5818 91.5286 107.4900 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 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