Gaussian 09 GINC-KIMIK2020 CBGUSER 000294500 EM64L-G09RevD.01 17-Apr-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 190.13719999999995 0 1 AuxInfo=1/0/N:11,15,13,14,9,10,8,6,7,12,5,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NNN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s3;s6;s7;s7;s6;s1s4s8;s9;s10;s13s14;s2;s3;s8;s11;s11;s11;s9;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9761.inp" -scrdir="/scratch/" chk=000294500.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 000294500 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 12 5 6 16 5 7 17 5 12 8 11 9 10 12 18 13 22 14 23 19 20 21 15 24 15 25 26 1.2083 1.4445 1.4176 1.0149 1.4036 1.4375 1.0209 1.3135 1.4407 1.3541 1.4906 1.413 1.402 1.4729 1.0879 1.3948 1.0859 1.3969 1.0983 1.1006 1.1037 1.1005 1.3987 1.0897 1.3979 1.0911 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 7 5 2 2 3 2 2 8 3 3 9 6 6 12 7 7 13 7 7 14 6 6 6 19 19 20 1 1 4 9 9 15 10 10 15 13 13 14 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 16 16 7 17 17 12 3 4 4 8 11 11 9 10 10 12 18 18 13 22 22 14 23 23 19 20 21 20 21 21 4 8 8 15 24 24 15 25 25 14 26 26 118.3728 122.1094 119.5178 126.8425 117.8062 115.3512 122.1168 113.377 122.0084 124.6145 119.8673 115.3458 124.7869 115.348 124.0979 120.554 122.2001 122.3821 115.4178 119.2502 121.198 119.5518 119.0843 121.4429 119.4728 112.2681 111.4145 112.3425 106.2434 107.9516 106.2385 119.1629 125.4025 115.4346 120.5624 119.5261 119.9114 120.9066 119.1184 119.975 119.6423 120.1667 120.1909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 16 16 5 5 16 16 7 7 17 17 5 5 17 17 12 12 5 5 2 2 11 11 2 2 2 8 8 8 3 3 10 10 3 3 9 9 6 6 18 18 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 5 5 12 12 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 4 3 4 8 11 8 11 2 4 2 4 9 10 9 10 2 3 1 8 12 18 12 18 19 20 21 19 20 21 13 22 13 22 14 23 14 23 1 4 1 4 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 -179.998 -0.0022 -0.0342 179.9615 0.0053 179.9817 -179.9594 0.017 179.9852 -0.0104 -0.0565 179.9478 179.9996 -0.0041 0.0405 -179.9632 -0.0079 179.9874 -179.9878 0.0139 0.0015 180.0 -179.9725 0.0259 -61.5473 179.4227 60.3486 118.4277 -0.6023 -119.6763 179.9906 -0.0094 -0.0059 179.9942 -179.991 0.0104 0.0051 -179.9935 179.9912 -0.0107 -0.0074 179.9907 0.002 179.9994 -179.998 -0.0006 -0.0005 -179.9987 179.9982 -0.0001 0.0026 -179.9962 -179.9948 0.0064 -0.0033 179.9954 179.9949 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5718 LenP2D= 19276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.97D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00890 0.01146 0.01196 0.01214 0.01269 0.01425 0.01534 0.01644 0.01651 0.01756 0.01858 0.01991 0.02001 0.02043 0.02094 0.02111 0.02112 0.02122 0.02123 0.02135 0.02213 0.07204 0.07386 0.14860 0.15904 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16028 0.16089 0.20145 0.21986 0.22015 0.23054 0.23560 0.23634 0.24209 0.24843 0.25001 0.25525 0.32092 0.33015 0.33324 0.33617 0.33645 0.33779 0.34662 0.34768 0.34931 0.35094 0.35172 0.35529 0.36696 0.37355 0.40933 0.41572 0.41857 0.44012 0.44209 0.44643 0.45128 0.45530 0.45895 0.48570 0.50518 0.56470 0.61747 0.85992 RFO step: Lambda=-3.10918298D-06. 1 2 3 0.00215788 0.00000495 0.00000000 0.00000496 0.00000284 0.00000284 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 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 2.39234 2.67011 2.65497 1.93095 2.62972 2.69625 1.93158 2.49546 2.70923 2.59864 2.85167 2.68793 2.68343 2.79316 2.06402 2.66232 2.07716 2.66833 2.06283 2.09213 2.07932 2.09211 2.67355 2.07045 2.67093 2.07071 2.06944 2.09542 2.11413 2.07364 2.25785 2.03655 1.98878 2.10135 1.98728 2.14746 2.14845 2.06803 2.02726 2.18789 2.03309 2.15921 2.09088 2.11990 2.10495 2.05833 2.10036 2.09446 2.08837 2.07762 2.07580 2.12976 1.94415 1.92212 1.94516 1.88376 1.88256 1.88382 2.10488 2.14409 2.03422 2.09794 2.08586 2.09938 2.11982 2.07076 2.09261 2.07975 2.09967 2.10376 3.14076 -0.00047 -0.00181 3.14015 -0.00052 3.13934 -3.14117 -0.00130 3.13967 -0.00229 -0.00433 3.13690 3.13925 -0.00276 0.00001 3.14119 0.00134 -3.13985 -3.14074 -0.00118 0.00061 3.14137 -3.13908 0.00168 -1.05909 3.13460 1.04439 2.08064 -0.00885 -2.09907 3.14054 -0.00108 -0.00065 3.14091 -3.14029 0.00191 0.00087 -3.14011 3.13971 0.00021 -0.00107 -3.14057 0.00003 3.14155 -3.14153 -0.00002 -0.00049 3.14148 3.14048 -0.00074 0.00035 3.14150 -3.14116 -0.00001 -0.00012 -3.14127 3.14109 -0.00005 -0.00021 -0.00010 0.00040 -0.00007 -0.00022 0.00016 -0.00005 0.00043 -0.00063 -0.00041 -0.00017 -0.00004 -0.00017 0.00022 -0.00002 0.00007 -0.00010 -0.00006 0.00001 -0.00003 0.00007 -0.00003 -0.00011 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 0.00005 -0.00002 -0.00020 0.00010 0.00010 -0.00007 0.00020 -0.00003 -0.00017 -0.00008 -0.00012 0.00020 -0.00003 -0.00005 0.00009 0.00004 0.00011 -0.00015 -0.00008 0.00007 0.00000 0.00000 0.00005 -0.00005 0.00007 0.00006 0.00006 -0.00008 -0.00003 -0.00008 0.00008 -0.00025 0.00017 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00006 0.00005 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00031 0.00023 -0.00007 -0.00008 0.00014 -0.00002 0.00004 0.00002 -0.00017 -0.00015 0.00001 -0.00022 0.00010 -0.00007 0.00001 -0.00015 -0.00005 0.00006 -0.00006 0.00004 -0.00006 -0.00013 -0.00005 -0.00004 -0.00005 -0.00005 -0.00029 0.00019 0.00010 -0.00080 0.00031 0.00049 0.00017 0.00007 0.00005 -0.00012 0.00012 -0.00020 0.00008 0.00016 -0.00026 0.00010 0.00019 0.00024 -0.00043 -0.00013 0.00015 -0.00002 0.00001 0.00025 -0.00026 0.00023 0.00012 0.00023 -0.00030 -0.00002 -0.00030 0.00010 0.00013 -0.00023 0.00004 0.00005 -0.00009 -0.00005 0.00009 -0.00004 0.00003 0.00000 -0.00003 0.00007 0.00005 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00005 0.00001 0.00004 0.00003 0.00005 0.00006 0.00008 0.00005 0.00007 0.00002 -0.00001 0.00017 -0.00009 -0.00005 -0.00002 -0.00008 -0.00005 -0.00021 -0.00007 0.00008 -0.00019 -0.00004 0.00011 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00016 0.00011 -0.00019 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00066 0.00109 -0.00014 -0.00046 0.00049 -0.00008 0.00114 -0.00231 -0.00080 -0.00051 -0.00017 -0.00022 0.00044 -0.00010 0.00012 -0.00025 -0.00024 -0.00002 -0.00009 0.00020 -0.00011 -0.00031 -0.00005 0.00009 -0.00007 -0.00007 0.00030 0.00001 -0.00031 -0.00006 0.00004 0.00001 -0.00050 0.00079 -0.00011 -0.00068 -0.00053 -0.00038 0.00091 -0.00045 0.00023 0.00022 -0.00022 0.00083 -0.00061 -0.00023 0.00031 -0.00009 -0.00002 0.00012 -0.00009 0.00044 0.00016 0.00032 -0.00048 0.00000 -0.00050 0.00038 -0.00141 0.00105 0.00005 -0.00002 -0.00002 -0.00007 0.00024 -0.00017 0.00006 0.00008 -0.00013 -0.00201 -0.00160 -0.00058 -0.00017 0.00137 0.00175 -0.00003 0.00035 0.00000 -0.00041 -0.00028 -0.00069 -0.00041 -0.00058 -0.00014 -0.00031 -0.00134 -0.00090 -0.00648 0.00415 0.00164 0.00101 0.00123 0.00060 0.00038 0.00058 0.00090 0.00078 0.00098 0.00130 -0.00015 -0.00014 0.00002 0.00002 0.00018 0.00012 0.00001 -0.00006 0.00654 -0.00436 0.00715 -0.00375 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00005 0.00006 0.00002 0.00004 0.00005 0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00007 -0.00035 0.00131 -0.00021 -0.00053 0.00063 -0.00010 0.00119 -0.00229 -0.00097 -0.00066 -0.00016 -0.00043 0.00054 -0.00017 0.00014 -0.00040 -0.00029 0.00005 -0.00015 0.00024 -0.00017 -0.00044 -0.00009 0.00005 -0.00012 -0.00012 0.00001 0.00020 -0.00021 -0.00086 0.00035 0.00050 -0.00033 0.00086 -0.00006 -0.00080 -0.00042 -0.00058 0.00100 -0.00029 -0.00003 0.00032 -0.00002 0.00107 -0.00105 -0.00036 0.00046 -0.00010 -0.00001 0.00037 -0.00035 0.00067 0.00028 0.00055 -0.00077 -0.00002 -0.00079 0.00046 -0.00130 0.00081 0.00009 0.00003 -0.00011 -0.00012 0.00033 -0.00021 0.00008 0.00007 -0.00016 -0.00194 -0.00155 -0.00057 -0.00018 0.00135 0.00175 0.00000 0.00040 0.00001 -0.00038 -0.00025 -0.00064 -0.00035 -0.00051 -0.00009 -0.00025 -0.00133 -0.00091 -0.00632 0.00407 0.00159 0.00099 0.00115 0.00056 0.00016 0.00052 0.00097 0.00059 0.00094 0.00140 -0.00013 -0.00013 0.00002 0.00002 0.00016 0.00010 0.00001 -0.00006 0.00638 -0.00425 0.00696 -0.00368 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00001 2.39226 2.66976 2.65628 1.93074 2.62919 2.69688 1.93148 2.49665 2.70693 2.59767 2.85101 2.68777 2.68299 2.79370 2.06385 2.66245 2.07675 2.66804 2.06287 2.09198 2.07955 2.09195 2.67311 2.07035 2.67098 2.07059 2.06932 2.09543 2.11433 2.07343 2.25699 2.03691 1.98929 2.10102 1.98814 2.14739 2.14766 2.06761 2.02668 2.18889 2.03280 2.15919 2.09120 2.11988 2.10602 2.05729 2.10000 2.09492 2.08826 2.07760 2.07617 2.12941 1.94481 1.92240 1.94571 1.88299 1.88254 1.88302 2.10533 2.14279 2.03503 2.09803 2.08588 2.09927 2.11970 2.07109 2.09240 2.07983 2.09975 2.10361 3.13881 -0.00203 -0.00237 3.13997 0.00082 3.14109 -3.14116 -0.00090 3.13968 -0.00266 -0.00459 3.13625 3.13889 -0.00327 -0.00008 3.14094 0.00001 -3.14076 3.13613 0.00288 0.00220 -3.14082 -3.13793 0.00224 -1.05893 3.13512 1.04536 2.08123 -0.00791 -2.09766 3.14042 -0.00120 -0.00063 3.14093 -3.14013 0.00200 0.00088 -3.14017 -3.13709 -0.00405 0.00589 3.13894 -0.00001 3.14152 -3.14158 -0.00004 -0.00050 3.14143 3.14053 -0.00072 0.00039 3.14155 -3.14114 0.00002 -0.00013 -3.14130 3.14112 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000625 0.000112 0.008362 0.002159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.922367e-06 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 3 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 12 5 6 16 5 7 17 5 12 8 11 9 10 12 18 13 22 14 23 19 20 21 15 24 15 25 26 1.266 1.413 1.4049 1.0218 1.3916 1.4268 1.0221 1.3205 1.4337 1.3751 1.509 1.4224 1.42 1.4781 1.0922 1.4088 1.0992 1.412 1.0916 1.1071 1.1003 1.1071 1.4148 1.0956 1.4134 1.0958 1.0951 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 5 5 7 5 2 2 3 2 2 8 3 3 9 6 6 12 7 7 13 7 7 14 6 6 6 19 19 20 1 1 4 9 9 15 10 10 15 13 13 14 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 16 16 7 17 17 12 3 4 4 8 11 11 9 10 10 12 18 18 13 22 22 14 23 23 19 20 21 20 21 21 4 8 8 15 24 24 15 25 25 14 26 26 120.0587 121.1307 118.8106 129.3651 116.6858 113.949 120.3984 113.8626 123.0401 123.0973 118.4893 116.1537 125.357 116.4875 123.7138 119.7987 121.4612 120.605 117.9338 120.3417 120.0036 119.6547 119.0387 118.9348 122.0265 111.3913 110.1293 111.4494 107.9315 107.8626 107.9347 120.6005 122.8471 116.5523 120.2033 119.5109 120.2859 121.4567 118.6456 119.8977 119.1608 120.3024 120.5368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 16 16 5 5 16 16 7 7 17 17 5 5 17 17 12 12 5 5 2 2 11 11 2 2 2 8 8 8 3 3 10 10 3 3 9 9 6 6 18 18 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 5 5 12 12 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 4 3 4 8 11 8 11 2 4 2 4 9 10 9 10 2 3 1 8 12 18 12 18 19 20 21 19 20 21 13 22 13 22 14 23 14 23 1 4 1 4 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 179.9521 -0.027 -0.1036 179.9173 -0.03 179.871 -179.9756 -0.0746 179.8899 -0.131 -0.2483 179.7309 179.8656 -0.1581 0.0007 179.9769 0.0769 -179.9003 180.049 -0.0678 0.035 -180.0128 -179.8561 0.0961 -60.6815 179.5996 59.839 119.2118 -0.5071 -120.2677 179.9398 -0.0617 -0.0374 179.961 -179.9256 0.1092 0.0499 -179.9153 -180.1077 0.0119 -0.0611 180.0585 0.002 179.9973 -179.9965 -0.0012 -0.0281 179.9933 179.936 -0.0426 0.0202 179.9946 -179.9751 -0.0007 -0.007 -179.9813 179.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:11,15,13,14,9,10,8,6,7,12,5,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NNN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s3;s6;s7;s7;s6;s1s4s8;s9;s10;s13s14;s2;s3;s8;s11;s11;s11;s9;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.052316 0.000000 4.693034 2.380242 0.000000 2.287371 2.413117 2.406193 0.000000 3.484152 1.444501 1.403583 1.313478 0.000000 3.594221 1.417639 3.685909 2.817540 2.458153 0.000000 5.163540 3.766970 1.437457 3.012433 2.540846 4.982868 0.000000 2.385733 2.399025 4.176750 2.463286 2.780103 1.354128 5.240828 0.000000 6.576182 4.759561 2.408746 4.401433 3.752160 6.093755 1.413022 6.522306 0.000000 4.647156 4.485464 2.508288 2.909757 3.065279 5.458237 1.402003 5.364344 2.444666 0.000000 4.903833 2.457816 4.834525 4.303264 3.791316 1.490622 6.222924 2.521671 7.188752 6.849636 0.000000 1.208320 2.845052 3.730633 1.440657 2.410966 2.475669 4.452884 1.472944 5.837515 4.250719 3.878250 0.000000 7.381181 6.076729 3.697835 5.373449 4.950368 7.364732 2.422398 7.662049 1.394769 2.807267 8.525319 6.806698 0.000000 5.750332 5.866840 3.761338 4.252171 4.457433 6.854374 2.412690 6.715443 2.799360 1.396932 8.245136 5.522384 2.417583 0.000000 7.035646 6.549533 4.231127 5.320763 5.241772 7.698699 2.796577 7.752381 2.426075 2.431376 8.997248 6.681590 1.398738 1.397900 0.000000 5.067164 1.014937 2.576800 3.328358 2.162228 2.111300 4.012132 3.309360 4.743103 4.976898 2.597564 3.859988 6.122963 6.303822 6.796479 0.000000 5.548453 2.489143 1.020865 3.291140 2.085432 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71966 -14.06694 -14.05582 -13.98083 -10.03180 -9.98586 -9.97977 -9.95651 -9.92329 -9.90849 -9.90512 -9.90464 -9.89880 -9.89674 -9.89120 -0.95990 -0.93433 -0.87196 -0.82001 -0.77848 -0.74032 -0.68282 -0.67777 -0.66944 -0.60758 -0.58220 -0.55927 -0.54174 -0.52761 -0.49279 -0.48696 -0.47181 -0.43497 -0.42507 -0.40471 -0.39717 -0.39482 -0.38900 -0.37919 -0.37232 -0.37065 -0.35505 -0.33910 -0.33247 -0.31742 -0.30304 -0.30052 -0.25542 -0.22742 -0.21537 -0.20981 -0.19333 -0.18918 -0.05454 -0.04876 -0.03397 -0.00715 0.00892 0.04893 0.07914 0.08594 0.09014 0.11200 0.11211 0.11531 0.13107 0.13622 0.14497 0.15272 0.15668 0.15993 0.16617 0.18118 0.19891 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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 H 1S 2S 17 H 1S 2S 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 H 1S|2S|17 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S 1.13243 0.85924 0.97375 0.82562 1.32825 1.07695 1.00776 0.42968 0.20599 0.34627 1.15913 0.83119 0.82065 0.75301 0.96759 0.98259 1.16667 0.12963 0.20340 0.46976 1.15908 0.83122 0.81541 0.75846 0.95685 0.98407 1.18500 0.14412 0.17387 0.47150 1.15965 0.83040 0.87715 0.72281 1.07279 0.97675 0.91597 0.21919 0.00992 0.29783 1.17443 0.81440 0.78071 0.19051 0.82125 0.88386 0.81994 0.06467 0.09191 0.16816 1.17445 0.81407 0.77145 0.25721 0.81569 0.94359 0.79030 -0.17107 -0.03641 0.18428 1.17440 0.81407 0.76782 0.29920 0.81371 0.93525 0.82333 -0.08962 -0.17567 0.17499 1.17428 0.81411 0.74763 0.53311 0.93295 0.90228 0.82383 0.24434 0.04260 0.24769 1.17431 0.81411 0.74744 0.53369 0.92019 0.91660 0.80981 0.10043 0.18917 0.26384 1.17432 0.81405 0.75315 0.54474 0.96338 0.90495 0.77265 0.05797 0.10412 0.21852 1.17415 0.81431 0.72259 0.72728 0.90656 0.91458 0.93393 0.19626 0.21419 0.21184 1.17447 0.81405 0.79302 0.24280 0.87730 0.88595 0.76281 0.17034 0.08114 0.16633 1.17439 0.81414 0.75692 0.50017 0.92893 0.92219 0.76977 0.06458 0.03974 0.22990 1.17439 0.81408 0.75619 0.52885 0.92245 0.93625 0.75912 -0.04170 0.14549 0.23581 1.17437 0.81416 0.75411 0.51444 0.94098 0.90781 0.77869 0.13787 0.00549 0.23079 0.49832 0.20297 0.49968 0.21016 0.51114 0.23561 0.50796 0.24975 0.50656 0.23297 0.50807 0.25048 0.52147 0.25770 0.49866 0.16490 0.51923 0.25313 0.51770 0.24882 0.51947 0.24830 -0.8157 8.3057 -1.9948 8.5807 -71.4822 -84.6790 -93.0458 -15.1951 2.2420 0.6878 11.5868 -1.6100 -9.9768 -15.1951 2.2420 0.6878 -16.6495 49.6044 -50.0383 26.6918 31.3386 -21.6651 -5.2498 0.7190 -32.4732 -14.2018 -3843.2586 -961.5159 -188.9273 -35.5550 95.0307 -38.3512 116.5065 129.8792 103.7352 -857.5157 -828.3972 -202.3452 21.3280 70.6223 16.0835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:11,15,13,14,9,10,8,6,7,12,5,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NNN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s3;s6;s7;s7;s6;s1s4s8;s9;s10;s13s14;s2;s3;s8;s11;s11;s11;s9;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082724 0.000000 4.729984 2.350287 0.000000 2.346461 2.403109 2.384803 0.000000 3.536832 1.412960 1.391587 1.320541 0.000000 3.648384 1.404949 3.657016 2.838768 2.441106 0.000000 5.239857 3.736785 1.426795 3.017647 2.547728 4.967496 0.000000 2.411899 2.389144 4.154298 2.476810 2.768654 1.375143 5.242342 0.000000 6.661597 4.735206 2.422648 4.415880 3.766110 6.075521 1.422390 6.527264 0.000000 4.745501 4.485225 2.510234 2.935917 3.099383 5.485178 1.420008 5.401310 2.459089 0.000000 4.972510 2.473883 4.817472 4.342212 3.789423 1.509039 6.210616 2.563173 7.164975 6.885565 0.000000 1.265970 2.816853 3.693823 1.433660 2.390643 2.489457 4.450180 1.478075 5.841792 4.279863 3.914954 0.000000 7.501511 6.073224 3.726900 5.415303 4.988913 7.374297 2.456136 7.698156 1.408838 2.839800 8.527102 6.844990 0.000000 5.877305 5.877991 3.775915 4.298562 4.504926 6.897144 2.440648 6.774833 2.812267 1.412021 8.293674 5.578863 2.438849 0.000000 7.173020 6.564474 4.263641 5.376678 5.296667 7.737713 2.839105 7.813788 2.447828 2.464641 9.035163 6.742705 1.414780 1.413393 0.000000 5.104386 1.021816 2.535615 3.317996 2.129182 2.098016 3.956584 3.308480 4.685822 4.956489 2.603353 3.838587 6.083278 6.288767 6.779195 0.000000 5.580327 2.451698 1.022150 3.269917 2.063712 3.855657 2.065074 4.640510 2.499188 3.375044 4.752105 4.454306 3.905896 4.505552 4.732040 2.202144 0.000000 2.678209 3.390768 5.246522 3.459908 3.860192 2.147870 6.316111 1.092231 7.615006 6.394989 2.819469 2.211383 8.769635 7.740586 8.833540 4.228771 5.714927 0.000000 5.626203 2.791323 4.998142 4.823205 4.131281 2.172921 6.398909 3.284105 7.241423 7.179505 1.107106 4.541646 8.619045 8.565628 9.217376 2.670684 4.801154 3.579398 0.000000 5.016650 3.398284 5.741519 4.895920 4.588511 2.151922 7.094193 2.684931 8.132765 7.633248 1.100328 4.158151 9.468178 9.044743 9.883824 3.672887 5.774386 2.488056 1.785081 0.000000 5.634594 2.786260 4.992552 4.825527 4.129109 2.173641 6.394936 3.290389 7.233975 7.180107 1.107098 4.547417 8.613084 8.566434 9.215156 2.660309 4.790645 3.588776 1.789767 1.785110 0.000000 7.250310 4.692396 2.628582 4.922602 4.015551 6.090481 2.189757 6.757909 1.099183 3.455522 6.990883 6.296329 2.173800 3.911445 3.441294 4.406308 2.251734 7.848214 6.972184 8.023880 6.960968 0.000000 3.711290 4.215756 2.749837 2.205863 2.809793 4.982858 2.169772 4.661648 3.441455 1.091600 6.457350 3.396486 3.931228 2.195494 3.462140 4.884077 3.747867 5.582257 6.840755 7.085536 6.844182 4.348064 0.000000 8.577800 6.898093 4.591415 6.448941 5.919715 8.244670 3.445317 8.666546 2.169315 3.935403 9.309445 7.882310 1.095633 3.436331 2.182995 6.784054 4.582121 9.748479 9.340630 10.292777 9.332747 2.492379 5.026771 0.000000 5.907970 6.594518 4.665977 4.722175 5.186574 7.477552 3.428249 7.166962 3.908020 2.162868 8.930838 5.843992 3.434088 1.095772 2.177696 7.114695 5.479416 8.052062 9.257707 9.595395 9.260960 5.007202 2.516472 4.346359 0.000000 8.061204 7.657207 5.358575 6.390513 6.377593 8.817378 3.934202 8.848337 3.440961 3.455253 10.126538 7.723076 2.182732 2.183984 1.095102 7.871368 5.805230 9.850101 10.307495 10.966092 10.305691 4.345757 4.368743 2.519872 2.516005 0.000000 1.3720667 0.3100829 0.2533329 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6328 NPrTT= 32733 LenC2= 5713 LenP2D= 19252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.46D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -664.031934331899 -663.058112019317 0.973822312583 -664.008145706487 -0.950033687170 -664.372520823314 -0.364375116827 -664.380345614616 -0.007824791302 -664.387445965585 -0.007100350969 -664.388302444626 -0.000856479041 -664.388875251947 -0.000572807321 -664.389068516709 -0.000193264763 -664.389094849966 -0.000026333257 -664.389097032958 -0.000002182992 -664.389040100579 0.000056932380 -664.389040354951 -0.000000254372 -664.389040299392 0.000000055559 -664.389040490441 -0.000000191050 -664.389040508424 -0.000000017982 -664.389040509675 -0.000000001251 -664.389040509759 -0.000000000083 -664.389040509777 -0.000000000019 -664.389040509781 -0.000000000004 -664.389040510 20 6.616029496741e+02 -3.350037645295e+03 1.122922225267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20913640e-01 3.26771552e+00 -7.84811810e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011666871 -0.078091521 0.020027365 0.004203465 -0.022965462 0.005447513 -0.005335292 -0.015627650 0.004229119 0.007729788 0.003980042 -0.001478834 -0.009973219 0.018620129 -0.003870132 0.012781725 0.019385151 -0.005737157 -0.016332241 0.017240268 -0.003232439 -0.001104809 -0.019852062 0.004936429 -0.000721866 -0.002547459 0.000657502 -0.011983366 -0.016081639 0.004746211 -0.014075881 0.003839523 0.000024755 0.015411621 0.072653655 -0.018929940 0.008394789 0.007750386 -0.002452488 0.003720354 -0.006822007 0.001471421 0.010428868 -0.005309449 0.000665853 0.000547368 0.005080095 -0.001309054 -0.000195181 -0.000236488 0.000042438 -0.004920013 0.002313282 -0.000274488 0.002261461 0.003573381 0.002217317 0.002319192 -0.001912238 0.000340294 0.001925038 0.002128325 -0.003883939 -0.002706106 0.007514053 -0.001685940 0.000641712 0.007196586 -0.001843280 0.003223830 0.002644298 -0.000862970 0.000125439 -0.002837426 0.000697870 0.005300196 -0.001635773 0.000056574 0.078091521 0.014656064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -664.397303970251 -664.397487564346 -0.000183594095 -664.397428932112 0.000058632234 -664.397492641200 -0.000063709088 -664.397496010707 -0.000003369507 -664.397470232745 0.000025777962 -664.397470351551 -0.000000118805 -664.397470469061 -0.000000117510 -664.397470591082 -0.000000122022 -664.397470600954 -0.000000009872 -664.397470601790 -0.000000000836 -664.397470601925 -0.000000000135 -664.397470601970 -0.000000000045 -664.397470602 13 6.611820090704e+02 -3.340630628590e+03 1.118391286885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.715119 -14.074550 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1.178927 2.298330 1.455998 1.449815 1.369271 1.272028 1.355212 1.135731 2.024858 1.882625 1.510693 2.369687 1.869717 1.706229 1.381142 1.757204 1.244911 1.345739 1.214516 2.191786 1.610216 1.748554 1.142870 1.750362 1.283582 1.241214 1.190381 0.987385 1.520759 1.816184 1.465402 1.426176 1.923933 1.317847 1.223214 1.277550 1.395609 1.870053 1.245262 1.647667 1.517405 1.566675 1.288627 1.451123 1.478504 1.586782 1.373232 1.350502 1.927089 1.329965 1.891874 2.026980 1.431465 1.909963 1.474853 1.793804 1.844462 1.525582 1.832364 2.107851 1.376881 2.508961 2.400064 1.547765 2.546415 2.539502 2.790037 1.522352 1.716705 2.146699 2.006913 3.347911 2.682235 2.666648 2.180108 2.107388 3.423928 1.683804 2.300214 1.902232 2.156885 2.895688 2.593120 2.681748 2.672684 2.666015 2.639432 2.639697 2.842343 2.487288 2.963285 2.852066 2.821125 2.824476 2.751237 2.910179 2.912822 2.889488 2.871119 2.532016 2.905015 2.696323 2.649353 2.805035 2.718361 2.671621 2.571830 2.612933 2.701291 2.749242 3.576616 3.028274 3.750886 3.888675 3.182725 5.193428 57.409147 57.405215 57.399614 57.402506 57.407951 57.406529 57.389088 57.391903 57.396056 57.391773 57.381598 80.073012 80.072221 80.071972 105.843625 6.611820090704D+02 PT793.200S 2018-04-17T13:16:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.185942 -0.483618 -0.479576 -0.082474 0.190157 0.456453 0.462535 -0.462820 -0.469567 -0.307858 -0.815679 0.031807 -0.200723 -0.230939 -0.258714 0.298713 0.290165 0.253247 0.242292 0.260467 0.241459 0.220831 0.336441 0.227639 0.233475 0.232231 0.00000 -9.98646 -9.98406 -9.96055 -9.92912 -9.91393 -9.91076 -9.91041 -9.90419 -9.90284 -9.89569 -0.95500 -0.91740 -0.88024 -0.82381 -0.77494 -0.74099 -0.68287 -0.67657 -0.66921 -0.61288 -0.58833 -0.56177 -0.54614 -0.53033 -0.49182 -0.48927 -0.46962 -0.43814 -0.43038 -0.40301 -0.39838 -0.39597 -0.38855 -0.38035 -0.37836 -0.37251 -0.35107 -0.33102 -0.32642 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22.68841 22.77283 31.43357 31.49755 31.54416 41.58576 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71512 -14.07455 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0.08374 0.00050 -0.18590 0.42729 0.24527 0.18242 0.23259 -0.32605 -0.38413 0.38796 1.05925 -0.60328 0.43972 -0.44292 -0.00410 0.66494 0.37843 0.05098 -0.89475 -2.12734 1.27318 2.40861 -0.46858 1.39895 -0.31049 0.01729 -1.86265 1.38770 -1.31632 -1.29032 -0.02870 -0.05835 0.01725 0.00429 0.01146 0.14926 -0.03835 -0.01213 0.00976 -0.01672 0.00634 0.05492 -0.02414 -0.03163 0.01160 -0.00029 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 H 1S 2S 17 H 1S 2S 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 H 1S|2S|17 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S 1.13254 0.85916 0.97624 0.85482 1.32443 1.04137 1.00280 0.44758 0.23232 0.36399 1.15909 0.83119 0.82239 0.73871 0.97952 0.98690 1.16671 0.11143 0.20364 0.46108 1.15906 0.83122 0.81630 0.74929 0.96316 0.98787 1.18469 0.13437 0.17554 0.46636 1.15967 0.83038 0.87887 0.72922 1.06982 0.97082 0.91773 0.21247 0.00678 0.29557 1.17438 0.81441 0.78063 0.17119 0.82959 0.88983 0.82553 0.06872 0.09082 0.16590 1.17446 0.81410 0.77022 0.27683 0.81053 0.93970 0.78910 -0.15704 -0.03281 0.19169 1.17441 0.81410 0.76657 0.30927 0.81107 0.93378 0.82054 -0.08869 -0.16844 0.17704 1.17433 0.81412 0.74893 0.54242 0.93339 0.89155 0.81307 0.23475 0.03822 0.24602 1.17434 0.81413 0.74643 0.54641 0.91368 0.90714 0.80796 0.09687 0.17972 0.26666 1.17436 0.81406 0.75402 0.55634 0.95863 0.89803 0.76795 0.06176 0.10654 0.22273 1.17417 0.81432 0.72248 0.73023 0.90486 0.90665 0.93027 0.19683 0.20721 0.20806 1.17453 0.81409 0.79101 0.26972 0.86659 0.87261 0.75365 0.17277 0.07081 0.17914 1.17442 0.81416 0.75662 0.51295 0.92085 0.91581 0.76656 0.06229 0.04323 0.23274 1.17442 0.81411 0.75611 0.53883 0.91354 0.93136 0.75601 -0.03822 0.13915 0.23775 1.17440 0.81419 0.75375 0.52853 0.93468 0.89909 0.77430 0.13438 0.00779 0.23422 0.49550 0.20084 0.50042 0.21120 0.50896 0.23955 0.50552 0.25504 0.50747 0.23165 0.50559 0.25574 0.51631 0.27387 0.50146 0.15987 0.51614 0.25858 0.51528 0.25491 0.51561 0.25540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.235251 -0.460667 -0.467869 -0.071320 0.189011 0.423214 0.450364 -0.436789 -0.453321 -0.314429 -0.795081 0.035081 -0.199637 -0.223050 -0.255340 0.303660 0.288379 0.251486 0.239437 0.260886 0.238672 0.209821 0.338668 0.225280 0.229808 0.228987 0.00000 -2.34790030e-01 3.49437791e+00 -8.40804443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5968 8.8818 -2.1371 9.1548 -72.0320 -86.3457 -93.5437 -16.9301 2.6856 1.1835 11.9418 -2.3719 -9.5699 -16.9301 2.6856 1.1835 -10.0623 56.6527 -51.3490 31.1511 36.3210 -23.2289 -4.4134 2.6461 -33.8908 -15.8547 -3865.4634 -997.3241 -192.4645 -55.1443 99.4211 -59.0040 124.6044 134.0590 107.9508 -880.2406 -840.6248 -207.7743 25.5806 75.7843 11.6162 0 -664.3974706 8.007E-9 2.357E-4 8.878431,-1.7634479,-7.1149831,-12.5871429,1.9966801,0.8798821 C01 [X(C11H11N3O1)] -0.23479 3.4943779 -0.8408044 @ -0.000120684 0.000195251 -0.000138448 0.000449824 0.000099083 -0.000050275 -0.000278108 0.000081589 0.000009971 -0.000510304 -0.000737519 0.000134441 0.000103795 0.000650017 -0.000174855 -0.000710717 -0.000492570 0.000156728 0.000298616 -0.000362854 0.000061580 -0.000162377 0.000543715 -0.000216526 -0.000196197 0.000186954 -0.000034250 -0.000053508 0.000210964 -0.000043414 0.000452112 -0.000031809 -0.000014921 0.000890711 0.000064468 0.000197381 0.000074294 -0.000148775 0.000033999 -0.000129873 -0.000091133 0.000033710 0.000040730 0.000156279 -0.000038593 -0.000043096 -0.000058376 0.000021598 -0.000001281 -0.000047755 0.000005069 0.000070692 -0.000105291 0.000017791 -0.000072305 -0.000007068 -0.000021790 -0.000096797 0.000033801 0.000000453 -0.000072193 -0.000015882 0.000023552 0.000051469 -0.000088492 0.000017452 0.000023188 -0.000038911 0.000010976 -0.000005759 -0.000015071 0.000003818 0.000023472 0.000027722 -0.000003633 -0.000025704 -0.000008337 0.000008187 190.13719999999995 AuxInfo=1/0/N:11,15,13,14,9,10,8,6,7,12,5,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NNN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s3;s6;s7;s7;s6;s1s4s8;s9;s10;s13s14;s2;s3;s8;s11;s11;s11;s9;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000294500 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:11,15,13,14,9,10,8,6,7,12,5,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NNN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s3;s6;s7;s7;s6;s1s4s8;s9;s10;s13s14;s2;s3;s8;s11;s11;s11;s9;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10206.inp" -scrdir="/scratch/" chk=000294500-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 000294500 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000864 0.000228 0.022285 0.006302 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.449650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.6598504750 172 404 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:11,15,13,14,9,10,8,6,7,12,5,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NNN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s3;s6;s7;s7;s6;s1s4s8;s9;s10;s13s14;s2;s3;s8;s11;s11;s11;s9;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082724 0.000000 4.729984 2.350287 0.000000 2.346461 2.403109 2.384803 0.000000 3.536833 1.412960 1.391587 1.320542 0.000000 3.648384 1.404949 3.657015 2.838769 2.441106 0.000000 5.239858 3.736786 1.426796 3.017647 2.547728 4.967496 0.000000 2.411900 2.389144 4.154297 2.476810 2.768654 1.375142 5.242341 0.000000 6.661597 4.735206 2.422648 4.415880 3.766109 6.075521 1.422390 6.527263 0.000000 4.745502 4.485225 2.510235 2.935917 3.099384 5.485178 1.420008 5.401310 2.459088 0.000000 4.972510 2.473882 4.817471 4.342212 3.789423 1.509038 6.210616 2.563173 7.164974 6.885565 0.000000 1.265970 2.816853 3.693824 1.433661 2.390644 2.489458 4.450181 1.478075 5.841793 4.279864 3.914954 0.000000 7.501511 6.073225 3.726901 5.415303 4.988913 7.374298 2.456136 7.698156 1.408839 2.839800 8.527102 6.844991 0.000000 5.877305 5.877992 3.775916 4.298562 4.504927 6.897145 2.440648 6.774833 2.812267 1.412021 8.293674 5.578864 2.438849 0.000000 7.173021 6.564474 4.263642 5.376679 5.296668 7.737713 2.839105 7.813788 2.447828 2.464641 9.035163 6.742705 1.414779 1.413394 0.000000 5.104386 1.021817 2.535615 3.317996 2.129182 2.098015 3.956585 3.308480 4.685822 4.956490 2.603353 3.838588 6.083279 6.288768 6.779196 0.000000 5.580327 2.451699 1.022150 3.269917 2.063712 3.855657 2.065074 4.640510 2.499187 3.375045 4.752105 4.454307 3.905896 4.505553 4.732040 2.202145 0.000000 2.678209 3.390767 5.246521 3.459907 3.860192 2.147870 6.316110 1.092232 7.615006 6.394989 2.819469 2.211382 8.769635 7.740586 8.833540 4.228771 5.714928 0.000000 5.626202 2.791323 4.998141 4.823205 4.131280 2.172921 6.398909 3.284105 7.241423 7.179505 1.107107 4.541646 8.619045 8.565628 9.217376 2.670683 4.801154 3.579399 0.000000 5.016649 3.398284 5.741518 4.895920 4.588510 2.151921 7.094192 2.684931 8.132765 7.633247 1.100328 4.158151 9.468178 9.044743 9.883824 3.672886 5.774386 2.488057 1.785081 0.000000 5.634595 2.786260 4.992552 4.825528 4.129109 2.173641 6.394937 3.290388 7.233975 7.180107 1.107099 4.547417 8.613085 8.566435 9.215156 2.660309 4.790645 3.588777 1.789768 1.785110 0.000000 7.250310 4.692396 2.628582 4.922601 4.015550 6.090481 2.189757 6.757908 1.099184 3.455522 6.990882 6.296329 2.173801 3.911445 3.441294 4.406308 2.251733 7.848213 6.972183 8.023879 6.960969 0.000000 3.711290 4.215756 2.749838 2.205863 2.809793 4.982858 2.169773 4.661648 3.441455 1.091600 6.457350 3.396487 3.931228 2.195494 3.462140 4.884078 3.747868 5.582257 6.840755 7.085536 6.844183 4.348064 0.000000 8.577800 6.898092 4.591415 6.448940 5.919714 8.244669 3.445317 8.666545 2.169315 3.935402 9.309444 7.882310 1.095632 3.436331 2.182994 6.784054 4.582120 9.748478 9.340629 10.292777 9.332747 2.492379 5.026770 0.000000 5.907971 6.594518 4.665978 4.722175 5.186574 7.477552 3.428249 7.166962 3.908019 2.162868 8.930838 5.843993 3.434087 1.095771 2.177696 7.114695 5.479415 8.052062 9.257707 9.595395 9.260961 5.007201 2.516472 4.346358 0.000000 8.061204 7.657207 5.358575 6.390512 6.377593 8.817378 3.934202 8.848337 3.440961 3.455253 10.126538 7.723076 2.182731 2.183984 1.095101 7.871368 5.805229 9.850100 10.307494 10.966091 10.305691 4.345757 4.368742 2.519871 2.516004 0.000000 C11H11N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:11,15,13,14,9,10,8,6,7,12,5,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NNN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s3;s6;s7;s7;s6;s1s4s8;s9;s10;s13s14;s2;s3;s8;s11;s11;s11;s9;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3720666 0.3100829 0.2533329 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= 6328 NPrTT= 32733 LenC2= 5713 LenP2D= 19252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.46D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -664.040454976872 -663.010408224231 1.030046752641 -664.011828822422 -1.001420598192 -664.380172897118 -0.368344074695 -664.384092313072 -0.003919415954 -664.396208464769 -0.012116151697 -664.396440146545 -0.000231681776 -664.397181833219 -0.000741686674 -664.397371240551 -0.000189407333 -664.397387308099 -0.000016067548 -664.397388825870 -0.000001517771 -664.397475250186 -0.000086424317 -664.397475441505 -0.000000191319 -664.397475338270 0.000000103234 -664.397475514330 -0.000000176060 -664.397475527493 -0.000000013163 -664.397475527685 -0.000000000192 -664.397475527774 -0.000000000088 -664.397475527777 -0.000000000003 -664.397475528 19 6.611819207180e+02 -3.340630491632e+03 1.118391244911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281488. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 4.67D+02 1.55D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.98D+02 2.26D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 1.14D+00 1.17D-01. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 7.06D-04 2.43D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 8.28D-08 4.68D-05. 12 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 1.28D-11 4.20D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.63D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.466 2.934 164.575 0.002 0.077 61.004 356.926 21.456 408.196 -0.033 0.209 91.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1159.200S 2018-04-17T13:21:07.000+02:00 -18.71512 -14.07456 -14.06041 -13.98744 -10.03547 -9.98646 -9.98406 -9.96055 -9.92912 -9.91392 -9.91076 -9.91040 -9.90419 -9.90284 -9.89568 -0.95501 -0.91740 -0.88024 -0.82381 -0.77494 -0.74099 -0.68287 -0.67656 -0.66921 -0.61288 -0.58833 -0.56177 -0.54614 -0.53033 -0.49182 -0.48927 -0.46962 -0.43814 -0.43038 -0.40301 -0.39838 -0.39596 -0.38855 -0.38035 -0.37836 -0.37251 -0.35107 -0.33102 -0.32643 -0.32023 -0.30366 -0.30285 -0.25650 -0.22676 -0.21877 -0.20625 -0.19477 -0.18217 -0.05985 -0.05445 -0.03809 -0.01149 0.00138 0.04720 0.07573 0.07850 0.08846 0.10446 0.10764 0.11447 0.13024 0.13249 0.14307 0.14961 0.15258 0.15770 0.16394 0.18066 0.19468 0.20957 0.21907 0.22366 0.22583 0.23946 0.24235 0.24392 0.26028 0.27101 0.27884 0.28454 0.28861 0.30071 0.31624 0.32346 0.32686 0.33065 0.34414 0.35323 0.35693 0.35719 0.37844 0.38216 0.38418 0.39430 0.39768 0.40611 0.41122 0.41604 0.42568 0.43482 0.43552 0.44058 0.46419 0.47580 0.47779 0.49701 0.53136 0.55193 0.56785 0.57421 0.58613 0.60113 0.62146 0.62852 0.64616 0.65834 0.68763 0.70238 0.71754 0.74280 0.77693 0.78863 0.79300 0.81207 0.83400 0.85326 0.87289 0.89807 0.90333 0.92274 0.94188 0.95580 0.98672 1.00643 1.01762 1.03388 1.03987 1.06785 1.07524 1.11003 1.12759 1.14825 1.20105 1.24188 1.28462 1.28985 1.33469 1.39116 1.42590 1.46562 1.52198 1.72295 22.28208 22.36994 22.41312 22.49842 22.54915 22.55939 22.59902 22.63275 22.67521 22.68842 22.77283 31.43356 31.49754 31.54416 41.58576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.235270 -0.460729 -0.467846 -0.071224 0.188678 0.423203 0.450467 -0.436680 -0.453306 -0.314410 -0.795072 0.035164 -0.199634 -0.223077 -0.255353 0.303678 0.288389 0.251440 0.239443 0.260888 0.238681 0.209822 0.338646 0.225277 0.229833 0.228992 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 O N N N C C C C C C C C C C C -0.235270 -0.157051 -0.179457 -0.071224 0.188678 0.423203 0.450467 -0.185240 -0.243483 0.024236 -0.056059 0.035164 0.025644 0.006755 -0.026361 0.00000 3.19005923e-01 -3.58753421e+00 3.82962073e-03 2.25465573e+02 2.93414822e+00 1.64574740e+02 1.63622522e-03 7.66631347e-02 6.10036152e+01 -3.6497 -0.0007 -0.0005 -0.0002 3.8291 7.6609 42.7738 53.2771 99.6515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.6111 53.2601 99.6420 100.7050 122.5254 167.1228 206.0513 236.7112 243.9479 270.3478 340.1952 409.4879 424.9993 485.2701 502.0427 516.8847 544.8599 555.8997 582.9378 606.3868 618.1331 669.3840 697.8878 700.6220 733.2245 766.1979 817.9789 842.7124 858.4075 884.0603 921.6401 973.2665 976.0965 983.7461 1000.9901 1015.2551 1027.2542 1051.6943 1057.3507 1089.0084 1154.7749 1171.8261 1187.0168 1215.1770 1222.9548 1271.1773 1322.6452 1352.0409 1389.7013 1405.1011 1417.5729 1439.4258 1465.9667 1469.9690 1484.4699 1532.9568 1565.0518 1606.1856 1614.4741 1626.1975 1660.0807 2976.7327 3051.8243 3095.7222 3117.5252 3132.2580 3144.0076 3164.8570 3182.8662 3186.3615 3526.2248 3532.2309 4.2595 4.4564 1.5363 5.6369 1.9246 4.4982 4.3516 3.8712 3.0218 5.4026 4.4073 2.9615 1.4039 6.7982 5.3297 2.5610 3.8046 8.6851 1.2379 6.2713 6.2833 7.1015 1.9972 6.0461 4.0975 1.6888 5.3499 1.2842 1.4937 6.0739 1.3999 1.3378 2.0089 6.0713 5.0490 1.2956 2.1015 1.5209 2.2869 1.6323 3.4882 1.0548 1.1183 2.0101 2.7459 2.0193 1.4198 1.9355 6.3614 1.3119 3.0064 2.4032 1.0434 1.1855 2.3236 2.6194 3.8733 3.8192 6.3966 5.2841 6.4453 1.0394 1.0981 1.0892 1.0964 1.0865 1.0929 1.0993 1.0964 1.0936 1.0769 1.0766 0.0046 0.0074 0.0090 0.0337 0.0170 0.0740 0.1089 0.1278 0.1060 0.2326 0.3005 0.2926 0.1494 0.9432 0.7915 0.4031 0.6655 1.5813 0.2478 1.3587 1.4145 1.8748 0.5731 1.7486 1.2979 0.5841 2.1090 0.5373 0.6485 2.7969 0.7006 0.7466 1.1277 3.4618 2.9807 0.7868 1.3066 0.9911 1.5064 1.1406 2.7406 0.8534 0.9284 1.7489 2.4197 1.9225 1.4634 2.0845 7.2385 1.5260 3.5595 2.9337 1.3211 1.5093 3.0169 3.6267 5.5897 5.8051 9.8234 8.2332 10.4653 5.4262 6.0255 6.1502 6.2780 6.2804 6.3652 6.4874 6.5441 6.5418 7.8896 7.9141 3.1270 0.1185 0.0611 5.1129 0.2746 0.0251 0.4864 1.4037 1.7649 0.3129 3.7847 0.0040 0.0618 0.3128 1.4889 46.5546 0.2616 1.2018 136.6089 1.0313 6.2061 5.4448 44.0806 13.0359 3.0455 91.6586 0.1159 0.0071 35.4978 7.4947 11.8965 0.2392 0.5085 0.8749 7.8807 4.5669 16.4378 8.6980 0.7607 10.8051 26.3987 0.5230 0.8781 85.5139 112.1845 32.1459 65.1511 32.9128 53.9061 20.0163 69.0332 112.2928 18.5129 18.5380 77.8158 724.1929 415.7732 22.1288 165.4848 145.4841 260.9788 26.4464 16.8325 20.2018 9.7396 0.5837 29.8013 19.9603 28.7912 3.6145 6.5121 35.1092 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 0.24 0.00 0.00 -0.09 0.08 -0.05 -0.26 0.00 0.00 -0.28 -0.07 0.04 -0.26 0.00 0.00 0.35 0.00 0.00 -0.18 0.00 0.00 0.15 0.00 0.00 -0.42 0.00 0.00 -0.25 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.21 0.00 0.00 0.09 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