Gaussian 09 GINC-KIMIK2025 CBGUSER 000283692 EM64L-G09RevD.01 27-Mar-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 214.15859999999992 0 1 AuxInfo=1/0/N:17,16,15,13,11,14,12,8,6,9,7,5,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s5;s2;s7;s4s5;s1s6s8;s6;s7;s8;s9;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23256.inp" -scrdir="/scratch/" chk=000283692.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 000283692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 16 17 10 3 5 7 4 9 6 9 10 11 8 12 10 13 14 15 18 16 19 17 20 15 21 22 17 23 24 1.2129 1.3972 1.4049 1.4273 1.2789 1.4313 1.3992 1.425 1.4877 1.3911 1.4216 1.4015 1.5034 1.4053 1.4051 1.4216 1.0941 1.3954 1.092 1.3949 1.0972 1.3932 1.0904 1.092 1.4008 1.092 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 3 2 2 6 5 5 10 2 2 8 7 7 10 4 4 5 1 1 6 6 6 15 7 7 16 8 8 17 9 9 15 11 11 14 12 12 17 13 13 16 2 2 2 3 4 5 5 5 6 6 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 5 7 7 4 9 6 9 9 10 11 11 8 12 12 10 13 13 5 14 14 6 8 8 15 18 18 16 19 19 17 20 20 15 21 21 14 22 22 17 23 23 16 24 24 107.5548 133.3393 119.106 110.408 110.3791 127.9126 106.3147 125.7727 115.9171 115.034 129.0489 116.6773 121.3834 121.9393 124.8442 117.4858 117.67 105.3434 136.9227 117.7339 122.6532 121.804 115.5429 120.6745 119.6911 119.6344 118.7613 120.222 121.0167 121.0395 118.4529 120.5076 117.3658 120.6134 122.0208 123.4191 117.7146 118.8664 120.5321 119.5575 119.9105 120.2421 119.8717 119.8862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 5 7 3 3 7 7 3 3 5 5 2 3 3 2 2 9 9 2 2 6 6 5 5 11 11 5 5 10 10 2 2 12 12 2 2 8 8 7 7 13 13 7 7 10 10 4 4 5 5 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 12 12 23 23 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 5 5 5 5 7 7 7 7 4 9 9 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 4 4 6 9 6 9 8 12 8 12 9 5 14 10 11 10 11 4 14 4 14 1 8 1 8 15 18 15 18 10 13 10 13 16 19 16 19 1 6 1 6 17 20 17 20 15 21 15 21 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 24 0.0382 -179.9705 179.9923 -0.0103 -0.0005 179.9969 -179.9927 0.0009 -0.0022 179.9915 -0.0502 0.0422 -179.9758 0.0096 -179.9956 -179.9873 0.0076 -0.0173 179.9966 179.9801 -0.006 179.9866 -0.0149 -0.0073 179.9911 -0.0037 179.9985 179.9902 -0.0076 -0.0049 179.9915 -179.9986 -0.0021 -179.9928 0.0069 0.0005 -179.9997 -179.9878 0.0138 0.0157 -179.9827 0.0022 -179.9975 179.9989 -0.0007 -179.9799 0.0103 0.0005 179.9907 -0.0012 -179.9942 179.9966 0.0036 0.0011 -179.9992 -179.9987 0.0011 -0.0008 -179.999 179.9989 0.0007 0.0029 179.9958 -179.9871 0.0058 -0.0009 179.9973 179.9993 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6254 LenP2D= 21761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.48D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00825 0.01093 0.01487 0.01541 0.01570 0.01667 0.01744 0.01767 0.01830 0.01912 0.01946 0.01955 0.02020 0.02076 0.02079 0.02088 0.02102 0.02109 0.02114 0.02117 0.02131 0.15513 0.16000 0.16000 0.16000 0.16000 0.16005 0.16018 0.19441 0.22002 0.22199 0.22624 0.23678 0.24514 0.24966 0.25000 0.25006 0.25827 0.27198 0.31262 0.32913 0.33978 0.34045 0.34357 0.34583 0.34586 0.34603 0.34788 0.34855 0.36781 0.38957 0.39098 0.41084 0.41635 0.41793 0.43223 0.43776 0.44551 0.45407 0.45607 0.45875 0.46388 0.47686 0.48695 0.67359 0.94417 RFO step: Lambda=-2.76771439D-05. 1 2 3 0.00140340 0.00000181 0.00000000 0.00000203 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D64 D65 D66 D67 D68 D69 2.40347 2.73829 2.58192 2.66943 2.52988 2.69594 2.65394 2.66865 2.81174 2.67537 2.71701 2.66829 2.85885 2.68083 2.67117 2.69780 2.06898 2.66108 2.06615 2.65835 2.06951 2.68464 2.06692 2.06903 2.68370 2.06961 2.06853 1.91321 2.25442 2.11556 1.86050 1.91129 2.21635 1.86252 2.20431 2.03606 2.00440 2.24273 2.03146 2.12611 2.12561 2.15789 2.05426 2.07104 1.87726 2.33927 2.06665 2.14697 2.12716 2.00905 2.10354 2.07717 2.10248 2.07419 2.08422 2.12477 2.11201 2.04736 2.12381 2.04263 2.12382 2.11674 2.14483 2.06783 2.07052 2.10505 2.08446 2.09367 2.09524 2.09547 2.09248 -0.00077 3.14115 -3.14131 0.00025 -0.00001 3.14155 3.14129 -0.00020 0.00005 -3.14143 0.00096 -0.00083 3.14099 -0.00019 3.14145 3.14144 -0.00010 0.00032 -3.14145 -3.14130 0.00011 3.14121 0.00031 -0.00044 -3.14134 0.00004 3.14158 -3.14149 0.00004 0.00010 -3.14148 3.14159 0.00001 3.14150 -0.00009 0.00002 -3.14157 -3.14120 -0.00029 0.00038 3.14130 -0.00003 3.14159 3.14157 0.00000 3.14130 -0.00018 -0.00005 -3.14153 0.00000 3.14152 -3.14153 -0.00002 -0.00002 3.14159 3.14156 -0.00001 0.00002 -3.14158 3.14159 -0.00001 0.00000 -3.14151 3.14148 -0.00003 0.00000 -3.14158 3.14158 0.00000 -0.00085 0.00154 -0.00043 0.00031 -0.00113 -0.00115 0.00027 0.00142 0.00004 -0.00061 0.00009 -0.00006 -0.00041 -0.00010 0.00013 0.00012 -0.00003 -0.00006 -0.00002 -0.00009 -0.00001 -0.00066 -0.00001 -0.00001 -0.00031 -0.00001 -0.00003 -0.00153 0.00138 0.00015 0.00168 -0.00097 -0.00014 0.00005 0.00009 -0.00008 -0.00019 0.00027 -0.00002 0.00012 -0.00009 -0.00017 -0.00001 0.00017 0.00076 -0.00021 -0.00055 -0.00020 -0.00006 0.00026 0.00020 -0.00012 -0.00008 0.00002 0.00009 -0.00011 0.00001 0.00005 -0.00006 0.00016 -0.00017 0.00000 0.00029 -0.00015 -0.00014 0.00004 0.00004 -0.00008 0.00003 0.00003 -0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00155 0.00019 0.00039 -0.00108 0.00074 -0.00025 0.00033 0.00105 0.00013 -0.00024 0.00015 0.00078 0.00018 0.00019 0.00037 -0.00003 0.00033 0.00001 0.00029 -0.00002 0.00000 0.00018 0.00004 0.00022 0.00006 0.00008 -0.00058 0.00067 -0.00009 0.00178 -0.00121 0.00001 -0.00014 0.00012 0.00036 -0.00012 -0.00025 0.00013 -0.00020 0.00007 0.00026 -0.00006 -0.00020 0.00014 -0.00012 -0.00002 0.00037 0.00031 -0.00068 0.00014 0.00014 -0.00029 0.00010 -0.00004 -0.00006 0.00015 0.00009 -0.00024 -0.00001 -0.00001 0.00002 -0.00012 0.00003 0.00009 -0.00014 0.00001 0.00013 -0.00012 -0.00005 0.00018 0.00015 0.00009 -0.00005 -0.00005 0.00000 0.00000 0.00005 0.00004 -0.00001 -0.00002 -0.00018 0.00015 0.00011 0.00003 0.00002 0.00003 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 0.00007 -0.00005 0.00008 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00004 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00050 0.00625 -0.00072 -0.00013 0.00068 -0.00404 0.00140 0.00245 -0.00193 -0.00136 0.00079 -0.00033 -0.00263 -0.00046 -0.00001 -0.00070 0.00001 -0.00068 -0.00006 -0.00067 0.00000 -0.00124 -0.00039 -0.00006 -0.00098 -0.00014 -0.00021 -0.00309 0.00260 0.00049 0.00154 -0.00125 -0.00062 0.00046 0.00016 -0.00090 -0.00019 0.00109 -0.00008 0.00051 -0.00043 -0.00109 0.00013 0.00095 0.00234 -0.00076 -0.00158 -0.00143 -0.00076 0.00220 0.00006 -0.00053 0.00047 -0.00007 0.00055 -0.00048 -0.00025 0.00008 0.00017 0.00074 -0.00085 0.00011 0.00082 -0.00042 -0.00040 0.00035 0.00028 -0.00063 0.00025 0.00039 -0.00065 0.00152 0.00078 -0.00056 -0.00043 0.00011 0.00024 0.00061 0.00035 -0.00020 -0.00046 -0.00197 0.00176 0.00129 0.00052 0.00041 0.00036 0.00025 -0.00076 -0.00037 -0.00062 -0.00024 0.00146 -0.00096 0.00160 -0.00082 -0.00012 0.00003 -0.00026 -0.00010 -0.00034 -0.00029 -0.00009 -0.00004 0.00025 0.00021 -0.00002 -0.00006 -0.00147 0.00093 -0.00152 0.00088 0.00008 0.00000 0.00013 0.00005 0.00061 0.00039 0.00009 -0.00012 0.00001 0.00019 -0.00015 0.00003 0.00004 0.00000 0.00008 0.00004 -0.00006 -0.00005 0.00002 0.00003 0.00001 -0.00017 0.00023 0.00005 0.00000 -0.00002 0.00004 0.00003 -0.00005 0.00469 -0.00052 0.00026 -0.00040 -0.00330 0.00115 0.00278 -0.00088 -0.00123 0.00054 -0.00018 -0.00185 -0.00028 0.00017 -0.00033 -0.00002 -0.00035 -0.00005 -0.00037 -0.00002 -0.00124 -0.00021 -0.00002 -0.00076 -0.00008 -0.00013 -0.00367 0.00327 0.00039 0.00331 -0.00246 -0.00060 0.00033 0.00028 -0.00054 -0.00031 0.00084 0.00005 0.00031 -0.00036 -0.00082 0.00008 0.00075 0.00249 -0.00088 -0.00161 -0.00106 -0.00046 0.00152 0.00021 -0.00039 0.00019 0.00003 0.00051 -0.00054 -0.00010 0.00017 -0.00007 0.00073 -0.00087 0.00014 0.00070 -0.00039 -0.00031 0.00022 0.00029 -0.00051 0.00013 0.00034 -0.00047 0.00167 0.00087 -0.00061 -0.00048 0.00011 0.00024 0.00066 0.00039 -0.00021 -0.00048 -0.00215 0.00191 0.00140 0.00055 0.00042 0.00039 0.00026 -0.00081 -0.00039 -0.00068 -0.00026 0.00153 -0.00101 0.00168 -0.00086 -0.00013 0.00003 -0.00028 -0.00011 -0.00036 -0.00031 -0.00008 -0.00004 0.00026 0.00022 -0.00003 -0.00006 -0.00154 0.00097 -0.00158 0.00092 0.00008 0.00000 0.00013 0.00004 0.00066 0.00042 0.00010 -0.00013 0.00000 0.00020 -0.00016 0.00003 0.00005 0.00000 0.00009 0.00004 -0.00006 -0.00005 0.00002 0.00004 0.00001 -0.00018 0.00025 0.00005 0.00000 -0.00002 0.00004 0.00003 2.40342 2.74298 2.58140 2.66970 2.52948 2.69264 2.65508 2.67144 2.81086 2.67414 2.71756 2.66811 2.85700 2.68056 2.67134 2.69746 2.06896 2.66073 2.06609 2.65798 2.06948 2.68340 2.06671 2.06901 2.68294 2.06954 2.06840 1.90955 2.25769 2.11595 1.86381 1.90883 2.21575 1.86285 2.20459 2.03552 2.00410 2.24357 2.03152 2.12642 2.12525 2.15707 2.05433 2.07179 1.87975 2.33839 2.06505 2.14591 2.12670 2.01057 2.10374 2.07678 2.10266 2.07422 2.08473 2.12423 2.11192 2.04753 2.12374 2.04336 2.12295 2.11687 2.14553 2.06745 2.07021 2.10527 2.08475 2.09317 2.09537 2.09581 2.09200 0.00090 -3.14116 3.14127 -0.00022 0.00010 -3.14139 -3.14123 0.00019 -0.00016 3.14127 -0.00119 0.00109 -3.14080 0.00036 -3.14131 -3.14135 0.00016 -0.00049 3.14134 3.14120 -0.00015 -3.14044 -0.00070 0.00124 3.14099 -0.00009 -3.14157 3.14142 -0.00007 -0.00025 3.14139 3.14151 -0.00003 -3.14143 0.00014 -0.00001 3.14155 3.14045 0.00068 -0.00120 -3.14097 0.00006 3.14159 -3.14148 0.00005 -3.14122 0.00025 0.00006 3.14152 0.00001 -3.14147 3.14149 0.00001 0.00003 3.14159 -3.14154 0.00003 -0.00004 3.14156 -3.14157 0.00003 0.00001 3.14149 -3.14146 0.00002 0.00000 3.14159 -3.14156 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001679 0.000366 0.009162 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.134351e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 16 17 10 3 5 7 4 9 6 9 10 11 8 12 10 13 14 15 18 16 19 17 20 15 21 22 17 23 24 1.2719 1.449 1.3663 1.4126 1.3388 1.4266 1.4044 1.4122 1.4879 1.4157 1.4378 1.412 1.5128 1.4186 1.4135 1.4276 1.0949 1.4082 1.0934 1.4067 1.0951 1.4207 1.0938 1.0949 1.4202 1.0952 1.0946 -DE/DX = -0.0008|-DE/DX = 0.0015|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0014|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 3 3 5 2 3 2 2 6 5 5 10 2 2 8 7 7 10 4 4 5 1 1 6 6 6 15 7 7 16 8 8 17 9 9 15 11 11 14 12 12 17 13 13 16 2 2 2 3 4 5 5 5 6 6 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 5 7 7 4 9 6 9 9 10 11 11 8 12 12 10 13 13 5 14 14 6 8 8 15 18 18 16 19 19 17 20 20 15 21 21 14 22 22 17 23 23 16 24 24 109.6189 129.1686 121.2125 106.5987 109.5086 126.9876 106.7146 126.2978 116.6574 114.8437 128.4989 116.3943 121.8171 121.7887 123.638 117.7004 118.6616 107.5591 134.0303 118.4106 123.0123 121.8774 115.1103 120.5237 119.0131 120.4631 118.8424 119.4171 121.7405 121.0095 117.3054 121.6851 117.0342 121.6858 121.28 122.8899 118.4782 118.6319 120.6107 119.4306 119.9587 120.0483 120.0617 119.89 -DE/DX = -0.0015|-DE/DX = 0.0014|-DE/DX = 0.0001|-DE/DX = 0.0017|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D64 D65 D66 D67 D68 5 7 3 3 7 7 3 3 5 5 2 3 3 2 2 9 9 2 2 6 6 5 5 11 11 5 5 10 10 2 2 12 12 2 2 8 8 7 7 13 13 7 7 10 10 4 4 5 5 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 12 12 23 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 5 5 5 5 7 7 7 7 4 9 9 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 4 4 6 9 6 9 8 12 8 12 9 5 14 10 11 10 11 4 14 4 14 1 8 1 8 15 18 15 18 10 13 10 13 16 19 16 19 1 6 1 6 17 20 17 20 15 21 15 21 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 -0.044 -180.0254 180.0164 0.0146 -0.0004 -180.0023 -180.0173 -0.0113 0.0031 180.0092 0.0548 -0.0473 -180.0345 -0.0109 -180.008 -180.0087 -0.0059 0.0184 180.0079 180.0166 0.0061 -180.0216 0.0178 -0.0249 180.0145 0.0025 -180.0007 180.0057 0.0025 0.0059 180.0064 179.9998 0.0003 -180.0053 -0.005 0.0011 180.0014 180.0225 -0.0164 0.022 -180.0169 -0.0016 179.9997 -180.0011 0.0002 -180.0166 -0.0102 -0.0027 180.0037 0.0002 -180.0044 180.0035 -0.0011 -0.0014 179.9996 -180.0017 -0.0007 0.0013 180.0008 -180.0 -0.0006 -0.0001 180.0045 -180.0065 -0.0019 0.0002 180.0007 -180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:17,16,15,13,11,14,12,8,6,9,7,5,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s5;s2;s7;s4s5;s1s6s8;s6;s7;s8;s9;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.133902 0.000000 5.494434 1.397158 0.000000 5.833621 2.198558 1.278865 0.000000 3.574826 1.404864 2.260472 2.271205 0.000000 2.373097 2.519301 3.626079 3.633211 1.399157 0.000000 3.682393 1.427286 2.593536 3.601409 2.441618 2.962320 0.000000 2.377619 2.424909 3.791462 4.566888 2.749250 2.530276 1.421640 0.000000 4.863524 2.264700 2.226845 1.431271 1.424961 2.513787 3.617102 4.153998 0.000000 1.212867 2.921682 4.282765 4.670957 2.447572 1.487741 2.592952 1.503370 3.811754 0.000000 3.019127 3.706733 4.567094 4.205654 2.353766 1.391146 4.338749 3.874589 2.822748 2.599302 0.000000 4.846022 2.466746 3.121251 4.347131 3.734162 4.363804 1.401519 2.468484 4.726454 3.873544 5.738037 0.000000 2.803303 3.702699 4.993995 5.891638 4.154504 3.810194 2.416578 1.405255 5.556512 2.489372 5.069699 2.812221 0.000000 5.209221 3.582843 3.617513 2.638362 2.422500 2.898803 4.837112 5.101164 1.405140 4.377647 2.478629 6.045016 6.493418 0.000000 4.427417 4.093656 4.542752 3.802633 2.708806 2.444157 5.081538 4.949491 2.390678 3.870363 1.421559 6.425729 6.254219 1.393244 0.000000 5.038896 3.727315 4.511453 5.720876 4.847720 5.187661 2.406922 2.825044 5.984148 4.326840 6.576958 1.395372 2.424109 7.240296 7.452717 0.000000 4.198102 4.208048 5.285937 6.373953 5.017222 4.967761 2.781437 2.437648 6.331307 3.788316 6.299482 2.427998 1.394942 7.433062 7.381616 1.400772 0.000000 2.835112 4.644974 5.609342 5.298031 3.361034 2.154094 5.067420 4.334587 3.916064 2.877635 1.094089 6.462377 5.335749 3.452643 2.180815 7.141573 6.663845 0.000000 5.810595 2.708438 2.836346 4.115128 4.104057 4.998421 2.167349 3.453983 4.815534 4.757652 6.315592 1.091990 3.904174 6.204514 6.802079 2.170214 3.423023 7.146790 0.000000 2.456186 4.577721 5.927663 6.718571 4.776521 4.124638 3.410597 2.155881 6.201469 2.651627 5.209055 3.909430 1.097214 6.971459 6.519885 3.421698 2.168806 5.247229 5.001372 0.000000 6.289142 4.438122 4.183925 3.006107 3.423656 3.989112 5.772686 6.147852 2.173426 5.467551 3.470252 6.898349 7.547490 1.090374 2.177393 8.153849 8.437236 4.352998 6.932883 8.053560 0.000000 5.121160 5.185123 5.582971 4.746349 3.800352 3.412420 6.157297 5.942231 3.383004 4.750199 2.158070 7.510930 7.199067 2.145382 1.092024 8.513263 8.379876 2.470461 7.893551 7.366896 2.498787 0.000000 6.105438 4.616173 5.196766 6.455426 5.829258 6.255979 3.398438 3.916973 6.879169 5.418461 7.646933 2.154688 3.411814 8.183583 8.477509 1.091954 2.163322 8.230492 2.496758 4.321651 9.051891 9.548231 0.000000 4.843716 5.297808 6.361240 7.461881 6.076835 5.928514 3.871232 3.421454 7.408882 4.645185 7.218134 3.412522 2.155883 8.483223 8.364428 2.161280 1.089799 7.483145 4.320947 2.494730 9.500286 9.334438 2.488296 0.000000 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76347 -14.10619 -14.08795 -14.05141 -10.00432 -9.98911 -9.97080 -9.96130 -9.94592 -9.94419 -9.94081 -9.94015 -9.93610 -9.93354 -9.93219 -9.92778 -9.92591 -1.04923 -0.99145 -0.89369 -0.82392 -0.80678 -0.73884 -0.73401 -0.71847 -0.70821 -0.63602 -0.62155 -0.60793 -0.58242 -0.55369 -0.52980 -0.52061 -0.48635 -0.45634 -0.45464 -0.45124 -0.44305 -0.43488 -0.40932 -0.40735 -0.39491 -0.38468 -0.36757 -0.36346 -0.35602 -0.33935 -0.33595 -0.33317 -0.31956 -0.30165 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165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85923 0.97240 0.84137 1.33770 1.09370 0.97555 0.43361 0.19423 0.34004 1.15929 0.83076 0.83676 0.76280 0.99630 0.93716 1.12392 0.16021 0.11115 0.41297 1.16024 0.82970 0.93325 0.84631 0.93643 0.96764 0.87561 0.06637 0.15983 0.25560 1.15999 0.82995 0.91486 0.78848 0.92221 1.07085 0.86255 0.01327 0.22727 0.27312 1.17425 0.81370 0.75625 0.39999 0.86665 0.93230 0.82462 0.04057 -0.02032 0.21506 1.17428 0.81376 0.75613 0.39268 0.93637 0.90494 0.80538 -0.13221 -0.25719 0.21995 1.17435 0.81383 0.76517 0.32187 0.82804 0.93797 0.82128 -0.00331 -0.13187 0.18973 1.17428 0.81381 0.74946 0.46906 0.93133 0.89625 0.80674 -0.04650 -0.16207 0.24445 1.17432 0.81385 0.76401 0.39421 0.94416 0.83569 0.83134 -0.02837 0.05591 0.22439 1.17447 0.81366 0.78538 0.31678 0.93207 0.88304 0.71581 0.05884 0.09678 0.17154 1.17438 0.81399 0.75491 0.59300 0.91524 0.96783 0.72971 0.05258 0.18883 0.21004 1.17431 0.81404 0.75051 0.53733 0.91453 0.95555 0.77420 0.03080 0.17922 0.22720 1.17437 0.81398 0.75484 0.56699 0.91921 0.97114 0.72995 0.03818 0.17415 0.21064 1.17438 0.81405 0.75689 0.56018 0.94398 0.93219 0.74039 0.12216 0.03452 0.21509 1.17438 0.81412 0.75450 0.52642 0.93802 0.91797 0.76386 0.08951 -0.03486 0.24475 1.17441 0.81409 0.75878 0.53932 0.93948 0.93576 0.73724 0.06199 0.01052 0.23214 1.17437 0.81411 0.75390 0.53600 0.94925 0.91990 0.75801 0.14381 -0.03216 0.23710 0.51094 0.21611 0.51071 0.20485 0.50858 0.21061 0.51201 0.22388 0.51537 0.24594 0.51589 0.24163 0.51705 0.24019 0.6577 0.7306 0.0009 0.9830 -71.8381 -110.7966 -99.0118 -10.8047 0.0015 0.0027 22.0440 -16.9144 -5.1296 -10.8047 0.0015 0.0027 3.8202 9.5315 0.0485 15.1103 14.3967 0.0188 -3.6659 -0.3071 0.0314 0.0032 -2615.2079 -1629.3471 -103.4534 -50.8617 0.0341 -124.1077 0.0993 0.0008 0.0632 -712.0136 -610.3299 -259.7003 0.0059 0.0035 10.0038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:17,16,15,13,11,14,12,8,6,9,7,5,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s5;s2;s7;s4s5;s1s6s8;s6;s7;s8;s9;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.175280 0.000000 5.600139 1.449039 0.000000 5.926865 2.236139 1.338756 0.000000 3.645736 1.366295 2.301299 2.290232 0.000000 2.427663 2.479517 3.669020 3.655184 1.404403 0.000000 3.751161 1.412602 2.584732 3.615802 2.421269 2.944538 0.000000 2.436924 2.422481 3.823281 4.611662 2.762374 2.532390 1.437781 0.000000 4.920448 2.229551 2.259016 1.426629 1.412191 2.512920 3.581810 4.154023 0.000000 1.271863 2.903782 4.329258 4.709269 2.461960 1.487907 2.601096 1.512840 3.814019 0.000000 3.062424 3.688518 4.631700 4.229697 2.376430 1.415747 4.344358 3.899630 2.839000 2.615492 0.000000 4.926589 2.468262 3.073189 4.348703 3.717205 4.356368 1.411998 2.489952 4.687392 3.894661 5.753115 0.000000 2.869679 3.712699 5.020149 5.943502 4.180815 3.833769 2.444592 1.418637 5.568254 2.521899 5.116865 2.841603 0.000000 5.276167 3.556800 3.653457 2.614671 2.427309 2.918235 4.819561 5.120365 1.413523 4.397810 2.501797 6.023926 6.529205 0.000000 4.478687 4.080135 4.608109 3.815321 2.731242 2.468900 5.084126 4.977760 2.416975 3.890905 1.427612 6.433098 6.302549 1.420650 0.000000 5.125306 3.737204 4.478524 5.738098 4.848979 5.197640 2.427979 2.848736 5.963531 4.360926 6.612042 1.408181 2.448764 7.241212 7.481098 0.000000 4.276289 4.224091 5.288293 6.416418 5.037992 4.991589 2.812515 2.459204 6.334299 3.827257 6.349011 2.456918 1.406739 7.460399 7.428956 1.420152 0.000000 2.845413 4.619905 5.669429 5.322379 3.378876 2.169476 5.067045 4.347072 3.933681 2.880434 1.094857 6.473793 5.372536 3.485770 2.195826 7.172558 6.706266 0.000000 5.884099 2.705140 2.748345 4.087072 4.066683 4.974595 2.169265 3.471766 4.751370 4.768508 6.310101 1.093359 3.934775 6.153325 6.784631 2.190511 3.457843 7.139896 0.000000 2.494296 4.573199 5.951659 6.761727 4.794649 4.139983 3.427795 2.153421 6.206736 2.670240 5.246973 3.936460 1.095135 7.002462 6.559817 3.453025 2.190115 5.276367 5.029456 0.000000 6.357419 4.424617 4.222805 2.981111 3.434604 4.011860 5.760696 6.172142 2.195120 5.491305 3.491508 6.879797 7.587139 1.093768 2.197310 8.156449 8.467536 4.386115 6.882609 8.088125 0.000000 5.177372 5.174113 5.646543 4.751133 3.825979 3.447177 6.165572 5.979098 3.409589 4.781486 2.174272 7.523317 7.258833 2.169722 1.094883 8.549563 8.438036 2.504823 7.877983 7.421231 2.513341 0.000000 6.195797 4.629532 5.149739 6.464498 5.828425 6.266786 3.420934 3.943913 6.853667 5.455963 7.682500 2.167492 3.439562 8.178537 8.503886 1.095192 2.183959 8.263635 2.521624 4.360537 9.046915 9.581941 0.000000 4.925823 5.318679 6.364766 7.508307 6.105326 5.962921 3.907111 3.448752 7.418779 4.694076 7.279284 3.444790 2.172513 8.519893 8.422570 2.182744 1.094617 7.539018 4.361230 2.530337 9.539152 9.405374 2.512553 0.000000 0.9146389 0.4334560 0.2940859 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= 179 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6246 LenP2D= 21708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.78D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -737.810051422197 -737.045738344385 0.764313077811 -737.630606532181 -0.584868187796 -737.890320633534 -0.259714101353 -738.057277492977 -0.166956859443 -738.072650694344 -0.015373201367 -738.076331389158 -0.003680694814 -738.076852297206 -0.000520908048 -738.076899429682 -0.000047132476 -738.076907439369 -0.000008009686 -738.076909605605 -0.000002166237 -738.076908774134 0.000000831471 -738.076910027444 -0.000001253310 -738.076910032004 -0.000000004560 -738.076910067528 -0.000000035524 -738.076910069724 -0.000000002196 -738.076910069801 -0.000000000077 -738.076910069816 -0.000000000016 -738.076910069817 0.000000000000 -738.076910070 19 7.352890846304e+02 -3.899388341474e+03 1.335374585584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58752306e-01 2.87453630e-01 3.62914064e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014273762 0.081712365 -0.000023294 -0.016107495 0.049462028 0.000024358 0.053931417 -0.036972595 -0.000075883 -0.057805080 -0.000248276 0.000092236 0.004139946 -0.016004886 0.000004201 0.015246064 -0.013530025 -0.000002656 -0.014177835 -0.013471411 0.000022334 -0.002267185 0.000714914 0.000001475 0.026049559 0.006368585 -0.000052689 -0.016991875 -0.065953410 0.000029107 -0.011899529 0.012236299 -0.000001066 -0.003070789 -0.009931623 -0.000002212 0.004370846 0.010813596 -0.000005796 -0.004865553 -0.021085936 -0.000019525 -0.004555499 0.018457481 0.000001301 0.008019179 -0.009033579 -0.000000911 0.009395696 0.007342894 0.000002000 0.000768072 0.000710604 -0.000001344 -0.001637850 -0.000653342 0.000000806 -0.002279012 -0.001205545 -0.000001625 -0.003109003 -0.000041937 0.000003816 -0.002107527 0.000660910 0.000004690 0.001577233 -0.001554278 0.000000981 0.003102456 0.001207168 -0.000000304 0.081712365 0.018757582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.090039822178 -738.090102085946 -0.000062263768 -738.090057436966 0.000044648980 -738.090141309464 -0.000083872498 -738.090145245551 -0.000003936087 -738.090145447253 -0.000000201702 -738.090145515554 -0.000000068301 -738.090145519596 -0.000000004042 -738.090145519728 -0.000000000132 -738.090145519861 -0.000000000133 -738.090145519846 0.000000000015 -738.090145519844 0.000000000002 -738.090145520 12 7.346270186995e+02 -3.883213369019e+03 1.327709844648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.94460 0.91069 0.75352 0.14164 -0.02885 0.24094 0.50973 0.21507 0.50988 0.20511 0.50877 0.20794 0.51000 0.22688 0.51359 0.24794 0.51416 0.24570 0.51447 0.24532 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 O N N N C C C C C C C C C C C C C H H H H H H H -0.220218 -0.324010 -0.034747 -0.077149 0.057809 0.369185 0.256582 0.141783 0.009253 0.034803 -0.389923 -0.346483 -0.351544 -0.296619 -0.196368 -0.206361 -0.251419 0.275201 0.285007 0.283287 0.263120 0.238468 0.240136 0.240205 0.00000 1.69785814e-01 1.22663925e-01 -6.27706679e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4316 0.3118 -0.0002 0.5324 -70.9885 -111.8446 -99.5958 -10.9452 0.0016 0.0023 23.1544 -17.7016 -5.4528 -10.9452 0.0016 0.0023 1.8136 1.8046 0.0274 13.5250 14.0959 -0.0071 -4.0558 -0.9047 0.0079 -0.0006 -2606.3716 -1677.2463 -104.6502 -53.4556 -0.0079 -127.8416 0.0820 -0.0104 0.0609 -718.7814 -615.8844 -267.5860 0.0171 0.0193 9.2872 0 -738.0901455 3.274E-9 6.125E-4 17.214752,-13.1606931,-4.0540589,-8.1375218,0.0011747,0.0017089 C01 [X(C13H7N3O1)] 0.1697858 0.1226639 -0.0000628 @ -0.000195454 -0.000826242 0.000031709 0.002082117 0.001204845 -0.000039118 -0.003162784 0.000254003 0.000115616 0.000052770 -0.000208158 -0.000125461 0.000633990 0.000102823 -0.000000223 -0.000427765 0.001057304 0.000025928 0.000071850 0.000333862 -0.000017127 0.000018562 0.000601484 0.000023736 0.000092432 -0.002393047 0.000051568 0.000505100 0.000137309 -0.000088469 0.000457742 -0.000402354 0.000006119 -0.000069788 0.000143903 0.000001525 -0.000076913 -0.000143445 0.000006772 -0.000132138 0.001005373 0.000019503 0.000011502 -0.000771502 -0.000003787 -0.000023370 0.000184898 0.000000324 -0.000076154 -0.000172968 -0.000002116 0.000019097 -0.000030800 -0.000000534 0.000098870 0.000006412 -0.000000386 0.000049329 -0.000011682 -0.000000372 0.000052492 -0.000068602 -0.000000528 0.000005446 -0.000005580 -0.000004729 0.000026949 0.000056370 0.000000317 -0.000013883 -0.000054207 -0.000000264 214.15859999999992 AuxInfo=1/0/N:17,16,15,13,11,14,12,8,6,9,7,5,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s5;s2;s7;s4s5;s1s6s8;s6;s7;s8;s9;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000283692 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:17,16,15,13,11,14,12,8,6,9,7,5,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s5;s2;s7;s4s5;s1s6s8;s6;s7;s8;s9;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23656.inp" -scrdir="/scratch/" chk=000283692-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 000283692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.003163 0.000613 0.015528 0.002732 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.217674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.7863749750 184 436 184 57 57 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 24 24 24 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 0 214.15859999999992 AuxInfo=1/0/N:17,16,15,13,11,14,12,8,6,9,7,5,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s5;s2;s7;s4s5;s1s6s8;s6;s7;s8;s9;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.175280 0.000000 5.600139 1.449039 0.000000 5.926865 2.236139 1.338755 0.000000 3.645737 1.366296 2.301299 2.290232 0.000000 2.427663 2.479517 3.669020 3.655184 1.404403 0.000000 3.751161 1.412602 2.584732 3.615802 2.421270 2.944538 0.000000 2.436924 2.422480 3.823280 4.611662 2.762374 2.532390 1.437780 0.000000 4.920448 2.229551 2.259017 1.426629 1.412191 2.512921 3.581810 4.154022 0.000000 1.271864 2.903781 4.329258 4.709269 2.461960 1.487906 2.601096 1.512840 3.814019 0.000000 3.062425 3.688518 4.631700 4.229697 2.376429 1.415747 4.344357 3.899629 2.838999 2.615492 0.000000 4.926589 2.468262 3.073190 4.348703 3.717206 4.356368 1.411998 2.489952 4.687393 3.894660 5.753115 0.000000 2.869679 3.712699 5.020150 5.943502 4.180816 3.833768 2.444593 1.418637 5.568254 2.521899 5.116866 2.841603 0.000000 5.276167 3.556800 3.653457 2.614672 2.427309 2.918236 4.819561 5.120365 1.413522 4.397809 2.501797 6.023926 6.529205 0.000000 4.478686 4.080135 4.608109 3.815321 2.731241 2.468900 5.084126 4.977759 2.416974 3.890905 1.427611 6.433097 6.302549 1.420651 0.000000 5.125306 3.737204 4.478524 5.738097 4.848979 5.197639 2.427978 2.848736 5.963532 4.360926 6.612042 1.408180 2.448764 7.241212 7.481097 0.000000 4.276290 4.224091 5.288294 6.416418 5.037992 4.991589 2.812515 2.459204 6.334300 3.827257 6.349011 2.456917 1.406739 7.460399 7.428956 1.420152 0.000000 2.845413 4.619905 5.669429 5.322379 3.378876 2.169475 5.067044 4.347072 3.933680 2.880433 1.094857 6.473792 5.372535 3.485770 2.195825 7.172557 6.706266 0.000000 5.884099 2.705140 2.748345 4.087072 4.066683 4.974596 2.169265 3.471766 4.751370 4.768508 6.310102 1.093360 3.934776 6.153325 6.784631 2.190511 3.457843 7.139896 0.000000 2.494295 4.573199 5.951659 6.761727 4.794649 4.139983 3.427795 2.153422 6.206736 2.670240 5.246973 3.936459 1.095135 7.002462 6.559816 3.453025 2.190116 5.276367 5.029456 0.000000 6.357419 4.424617 4.222805 2.981112 3.434603 4.011860 5.760696 6.172142 2.195119 5.491305 3.491508 6.879797 7.587139 1.093767 2.197310 8.156449 8.467536 4.386114 6.882609 8.088124 0.000000 5.177371 5.174113 5.646543 4.751133 3.825978 3.447177 6.165572 5.979098 3.409588 4.781486 2.174272 7.523316 7.258833 2.169723 1.094883 8.549563 8.438036 2.504823 7.877983 7.421230 2.513340 0.000000 6.195797 4.629532 5.149739 6.464498 5.828425 6.266785 3.420934 3.943913 6.853667 5.455963 7.682500 2.167492 3.439561 8.178537 8.503886 1.095193 2.183958 8.263634 2.521624 4.360537 9.046915 9.581941 0.000000 4.925823 5.318679 6.364767 7.508307 6.105326 5.962921 3.907111 3.448752 7.418779 4.694075 7.279284 3.444789 2.172513 8.519892 8.422569 2.182744 1.094617 7.539017 4.361230 2.530336 9.539152 9.405373 2.512552 0.000000 C13H7N3O 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 0 214.15859999999992 AuxInfo=1/0/N:17,16,15,13,11,14,12,8,6,9,7,5,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s5;s2;s7;s4s5;s1s6s8;s6;s7;s8;s9;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9146390 0.4334560 0.2940859 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= 6786 NPrTT= 35889 LenC2= 6246 LenP2D= 21708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.78D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -737.821888110854 -736.986030534259 0.835857576595 -737.634098808058 -0.648068273799 -737.812592470949 -0.178493662890 -738.075389597554 -0.262797126605 -738.084903140288 -0.009513542733 -738.089489602863 -0.004586462576 -738.090055911117 -0.000566308254 -738.090138304643 -0.000082393525 -738.090163082522 -0.000024777880 -738.090166948120 -0.000003865598 -738.090144970252 0.000021977868 -738.090144641917 0.000000328335 -738.090145225095 -0.000000583177 -738.090145275078 -0.000000049984 -738.090145338605 -0.000000063527 -738.090145341397 -0.000000002792 -738.090145341424 -0.000000000027 -738.090145341452 -0.000000000028 -738.090145341451 0.000000000000 -738.090145341 20 7.346270179906e+02 -3.883213395625e+03 1.327709857318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021756. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.65D-15 1.33D-09 XBig12= 7.95D+02 1.61D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.65D-15 1.33D-09 XBig12= 2.55D+02 3.09D+00. 72 vectors produced by pass 2 Test12= 9.65D-15 1.33D-09 XBig12= 1.25D+00 1.84D-01. 72 vectors produced by pass 3 Test12= 9.65D-15 1.33D-09 XBig12= 9.41D-04 3.13D-03. 66 vectors produced by pass 4 Test12= 9.65D-15 1.33D-09 XBig12= 2.69D-07 5.44D-05. 19 vectors produced by pass 5 Test12= 9.65D-15 1.33D-09 XBig12= 2.22D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 9.65D-15 1.33D-09 XBig12= 3.70D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.202 0.978 185.814 -0.001 0.012 60.383 530.716 -27.985 516.654 -0.018 0.042 93.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1378.800S 2018-03-27T03:51:25.000+02:00 -18.76118 -14.10830 -14.09417 -14.05760 -10.00595 -9.99038 -9.97541 -9.96559 -9.95156 -9.95062 -9.94601 -9.94564 -9.94171 -9.93785 -9.93551 -9.93088 -9.93051 -1.02868 -0.95482 -0.89250 -0.82184 -0.80032 -0.73636 -0.73466 -0.71694 -0.70375 -0.63615 -0.62117 -0.61038 -0.57801 -0.55398 -0.52626 -0.52249 -0.48550 -0.45436 -0.45319 -0.45044 -0.43954 -0.43527 -0.41030 -0.40643 -0.38162 -0.37955 -0.36637 -0.36437 -0.35498 -0.33997 -0.33301 -0.32640 -0.31977 -0.30202 -0.26223 -0.25896 -0.25201 -0.25131 -0.22681 -0.21772 -0.13406 -0.09052 -0.07418 -0.04409 -0.03556 -0.00005 0.04788 0.07465 0.07746 0.09160 0.10312 0.11078 0.12003 0.12085 0.12251 0.13736 0.14363 0.14891 0.17210 0.17930 0.18359 0.19620 0.20332 0.21850 0.22632 0.22756 0.22793 0.23965 0.25319 0.25773 0.26223 0.26702 0.27823 0.28287 0.29629 0.29941 0.31085 0.31735 0.32269 0.33042 0.34151 0.34203 0.34475 0.35412 0.36057 0.36346 0.36870 0.37424 0.38162 0.39684 0.39753 0.41045 0.41920 0.42226 0.43905 0.44434 0.44714 0.45709 0.47295 0.47741 0.48205 0.50558 0.52905 0.53577 0.54260 0.54292 0.57702 0.58663 0.59509 0.59941 0.60768 0.61767 0.63505 0.64787 0.65962 0.68420 0.68774 0.70097 0.73419 0.79300 0.80194 0.82085 0.82720 0.85180 0.86424 0.90202 0.92668 0.94149 0.94604 0.96162 0.97599 0.98539 1.00425 1.05980 1.08199 1.09882 1.12104 1.12544 1.13228 1.14550 1.17830 1.21437 1.23104 1.28798 1.34335 1.41275 1.42619 1.45648 1.50065 1.68010 22.21812 22.40451 22.49433 22.54336 22.55168 22.55553 22.60350 22.64516 22.65676 22.66301 22.69008 22.75078 22.76459 31.37816 31.47431 31.52780 41.54529 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 O N N N C C C C C C C C C C C C C H H H H H H H -0.220219 -0.324009 -0.034746 -0.077149 0.057811 0.369185 0.256584 0.141778 0.009253 0.034803 -0.389924 -0.346482 -0.351542 -0.296620 -0.196368 -0.206361 -0.251420 0.275202 0.285007 0.283287 0.263120 0.238468 0.240136 0.240206 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 O N N N C C C C C C C C C C C C C -0.220219 -0.324009 -0.034746 -0.077149 0.057811 0.369185 0.256584 0.141778 0.009253 0.034803 -0.114722 -0.061476 -0.068255 -0.033499 0.042100 0.033775 -0.011214 0.00000 -1.69874690e-01 1.22535465e-01 6.25481021e-05 2.55201767e+02 9.78377224e-01 1.85814263e+02 -1.13557037e-03 1.15303948e-02 6.03831813e+01 -9.0121 -8.7855 -0.0006 -0.0003 0.0004 12.1254 73.2732 115.8065 140.9527 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 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 73.2712 115.7954 140.9489 216.0605 224.3979 246.8679 306.2402 323.9360 368.7458 400.3884 418.7837 445.1552 490.9165 522.1791 535.5160 582.7041 588.7436 636.9989 637.7094 655.2886 698.0893 707.7832 738.2476 778.8986 792.1564 818.6112 831.1247 888.8365 902.9031 921.2338 947.2853 982.1335 983.9882 994.3521 1007.2536 1008.1759 1028.4839 1044.6024 1097.4465 1163.6844 1171.0961 1182.6681 1187.6476 1211.5980 1255.5874 1273.6184 1283.1815 1378.1703 1379.8754 1418.9481 1435.9340 1458.6735 1476.2387 1492.0891 1551.4112 1569.2935 1608.6063 1622.6204 1651.2897 3141.5632 3148.7889 3153.2623 3166.4724 3167.3257 3178.7877 3181.8382 6.1969 5.6378 6.0674 5.6272 5.7117 4.6229 8.5857 6.5602 7.1891 9.3862 3.7834 8.0997 4.5000 3.6240 9.0113 3.7586 7.7577 8.7183 6.5668 6.5409 4.3891 7.5830 4.1642 1.5982 1.5691 8.2036 2.4647 7.2437 1.4781 8.6710 1.4255 8.8276 1.3748 1.3612 4.8362 1.3413 2.1150 1.8691 2.3198 1.6606 1.5114 1.8654 2.0959 3.2608 4.2315 1.6509 2.1814 3.1439 4.5347 5.6418 3.0510 2.7319 3.2712 6.1361 9.3928 7.0556 8.3448 7.3941 10.0241 1.0864 1.0877 1.0907 1.0934 1.0959 1.0992 1.0976 0.0196 0.0445 0.0710 0.1548 0.1695 0.1660 0.4744 0.4056 0.5759 0.8866 0.3909 0.9457 0.6390 0.5822 1.5226 0.7519 1.5843 2.0843 1.5734 1.6548 1.2602 2.2382 1.3372 0.5713 0.5801 3.2390 1.0031 3.3718 0.7100 4.3357 0.7537 5.0169 0.7843 0.7930 2.8909 0.8033 1.3181 1.2016 1.6461 1.3249 1.2213 1.5373 1.7418 2.8202 3.9304 1.5778 2.1163 3.5182 5.0872 6.6927 3.7065 3.4247 4.2002 8.0488 13.3198 10.2374 12.7223 11.4702 16.1043 6.3171 6.3539 6.3894 6.4590 6.4773 6.5444 6.5470 6.9822 1.6050 0.5201 0.9086 0.0490 0.2843 7.3478 0.0559 0.9996 5.0145 0.1604 9.2496 5.4334 0.6963 3.3043 3.5567 16.6609 8.2448 1.3969 3.0223 15.2527 0.5950 2.6209 115.1060 2.4186 39.9580 30.2452 35.9276 0.4343 90.7715 0.0089 31.8008 3.8024 1.7767 9.2059 0.1678 1.5331 8.9041 34.5534 7.2279 30.2657 31.7549 27.0388 6.4846 6.8317 9.5292 97.4069 9.9572 2.7538 54.5078 8.8325 5.3418 42.8963 89.1294 145.7349 42.8519 64.3846 41.1291 17.6991 3.8292 4.4603 3.4466 4.1278 14.1420 10.3941 11.3758 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 0.18 0.00 0.00 0.17 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 -0.27 0.00 0.00 -0.21 0.00 0.00 -0.24 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.29 0.00 0.00 -0.43 0.00 0.00 -0.33 0.00 0.00 -0.38 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 0.13 0.00 0.00 0.25 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 -0.26 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 -0.22 0.00 0.00 -0.42 0.00 0.00 0.37 0.00 0.00 0.29 0.00 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