Gaussian 09 GINC-KIMIK2077 CBGUSER 000221160 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 166.11909999999995 0 1 AuxInfo=1/0/N:9,10,12,13,6,8,7,11,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24NNN2N2N2CC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s2;s1;s1s3;s7;s6;s6;s2s4s8;s5s8;s3s4;s6;s1;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25572.inp" -scrdir="/scratch/" chk=000221160.chk nprocshared=4 mem=3GB #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 000221160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 12 13 6 7 15 5 11 23 7 13 11 13 12 9 10 14 8 11 12 16 17 18 19 20 21 22 24 1.4973 1.3727 1.0152 1.3757 1.3934 1.0105 1.3813 1.3726 1.3758 1.3568 1.3503 1.5309 1.5311 1.1268 1.4284 1.4415 1.4371 1.0976 1.0954 1.0976 1.0995 1.0961 1.0945 1.0778 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 11 7 11 2 1 1 1 9 9 10 1 1 3 7 7 11 6 6 6 16 16 17 6 6 6 19 19 20 2 2 4 5 5 8 3 3 4 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 15 15 11 23 23 13 13 12 9 10 14 10 14 14 3 8 8 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 4 8 8 8 22 22 4 24 24 123.1207 117.3439 118.8708 110.7358 121.0292 128.235 118.7778 113.3436 107.9779 108.1082 109.7505 108.1159 111.8436 109.6512 109.2926 119.5502 121.2536 119.1823 116.3225 138.5409 105.1361 110.4496 112.8177 111.6729 106.8728 106.9888 107.746 110.8247 110.9995 112.7485 107.02 107.5282 107.4626 128.9414 106.1582 124.9004 109.9919 122.5985 127.4096 127.4698 115.5566 116.9732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 15 15 15 6 6 15 15 11 23 5 5 23 23 13 13 7 7 13 13 11 11 2 2 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 1 1 3 3 7 7 12 12 7 7 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 5 5 11 11 11 11 7 7 13 13 11 11 13 13 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 9 10 14 9 10 14 3 8 3 8 12 12 4 8 4 8 1 8 4 24 2 8 3 24 8 22 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 12 11 12 2 4 2 4 5 22 5 22 -148.5291 89.2393 -29.8923 40.9345 -81.2971 159.5712 4.2176 -177.1504 174.6171 -6.7509 -0.0014 179.9342 -179.9987 -0.0392 0.0716 -179.9689 177.9338 -0.7267 0.5823 -179.6639 179.9534 0.0008 -0.2028 -179.9536 0.0424 -179.9 175.7475 -64.7179 56.8174 -63.314 56.2206 177.756 58.0924 177.627 -60.8376 -61.0181 -179.7979 59.5719 179.0011 60.2213 -60.4089 57.3879 -61.3919 177.9779 -178.0956 1.6093 0.5413 -179.7538 179.8591 -0.1794 0.0615 -179.977 -179.7911 0.1478 -0.0651 179.8738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 133 144 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= 5050 NPrTT= 25957 LenC2= 4723 LenP2D= 16340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.46D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00314 0.00358 0.00958 0.01648 0.01693 0.01739 0.01797 0.01844 0.01905 0.01931 0.01956 0.02139 0.02937 0.03999 0.04842 0.05054 0.05424 0.05567 0.05605 0.05685 0.05945 0.13372 0.15815 0.15967 0.15986 0.16000 0.16000 0.16012 0.16041 0.16085 0.16266 0.16852 0.17716 0.21930 0.23923 0.24623 0.24767 0.24870 0.25017 0.28412 0.29860 0.30005 0.31504 0.32188 0.33297 0.33772 0.33933 0.34028 0.34115 0.34280 0.34891 0.35669 0.36558 0.39476 0.40080 0.43589 0.45165 0.45426 0.46270 0.48298 0.49906 0.50550 0.51235 0.53320 0.54092 RFO step: Lambda=-1.23392079D-07. 1 2 0.00042364 0.00000018 0.00000099 0.00000097 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.80460 2.59121 1.92952 2.64201 2.61015 1.92316 2.59851 2.59015 2.58725 2.57355 2.57542 2.91256 2.92327 2.08727 2.71783 2.70719 2.71318 2.08562 2.09401 2.08756 2.08428 2.08912 2.09012 2.05820 2.06821 2.16311 2.05599 2.06213 1.96566 2.08623 2.23130 2.06792 1.95233 1.83065 1.89982 1.93811 1.85451 1.96099 1.92020 1.88725 2.06709 2.13545 2.08061 2.01709 2.42848 1.83761 1.92071 1.94108 1.94296 1.87396 1.88823 1.89476 1.92096 1.92505 1.93792 1.88929 1.90033 1.88923 2.22772 1.84725 2.20821 1.94360 2.06616 2.27342 2.24018 2.01572 2.02728 -2.69370 1.42186 -0.62639 0.51653 -1.65110 2.58384 0.02582 -3.12457 3.09855 -0.05184 0.00116 3.14058 3.13728 -0.00159 -0.00191 -3.14078 3.12736 -0.00572 0.00893 -3.13578 -3.13990 -0.00157 -0.00509 3.13965 -0.00025 -3.14115 3.11930 -1.08950 1.02591 -1.00985 1.06453 -3.10324 1.09378 -3.11502 -0.99961 -1.01272 -3.09620 1.09273 3.13800 1.05452 -1.03973 1.01546 -1.06803 3.12091 -3.13259 0.00867 0.00014 3.14139 -3.14050 0.00377 0.00132 -3.13759 3.14123 -0.00115 -0.00068 3.14012 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00005 0.00002 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00003 0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00006 0.00003 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00006 0.00006 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00007 -0.00002 -0.00009 -0.00016 -0.00011 -0.00003 -0.00001 0.00001 0.00007 0.00003 0.00004 0.00002 0.00004 0.00002 0.00003 0.00003 0.00002 -0.00006 -0.00004 0.00005 0.00013 -0.00011 -0.00001 0.00003 0.00009 -0.00007 -0.00004 0.00005 0.00011 -0.00007 -0.00005 0.00001 0.00007 -0.00008 0.00001 0.00002 -0.00005 0.00003 -0.00003 0.00008 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00006 0.00007 -0.00009 -0.00004 0.00004 0.00020 -0.00011 -0.00008 0.00003 0.00008 -0.00011 -0.00006 0.00007 -0.00001 0.00085 0.00093 0.00083 0.00144 0.00152 0.00142 0.00027 -0.00003 -0.00033 -0.00062 -0.00097 -0.00052 0.00037 0.00082 -0.00013 0.00031 -0.00024 0.00004 0.00016 -0.00017 0.00056 0.00003 -0.00019 0.00014 0.00074 0.00040 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00011 -0.00007 -0.00006 0.00002 0.00012 -0.00001 0.00009 0.00019 0.00006 0.00019 0.00029 0.00015 0.00012 0.00016 -0.00017 -0.00013 -0.00030 0.00014 -0.00032 0.00011 -0.00031 0.00008 -0.00027 0.00011 -0.00003 -0.00011 0.00003 -0.00013 0.00004 0.00001 0.00008 0.00006 -0.00015 0.00003 0.00008 0.00021 0.00012 -0.00002 0.00003 -0.00007 0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00005 0.00010 0.00002 -0.00009 -0.00017 0.00026 -0.00009 -0.00002 -0.00013 0.00017 0.00008 -0.00011 -0.00020 0.00011 0.00009 0.00002 -0.00012 0.00016 -0.00004 -0.00007 0.00008 -0.00002 0.00000 -0.00013 -0.00007 0.00006 0.00004 0.00011 0.00007 -0.00007 -0.00014 0.00018 0.00008 -0.00011 -0.00034 0.00013 0.00021 -0.00012 0.00001 0.00011 0.00005 -0.00013 0.00009 -0.00062 -0.00074 -0.00059 -0.00125 -0.00137 -0.00122 0.00000 0.00018 0.00065 0.00082 -0.00073 -0.00036 0.00044 0.00048 0.00003 0.00007 0.00008 -0.00009 -0.00001 -0.00001 -0.00002 -0.00006 0.00009 0.00008 0.00070 0.00030 -0.00045 -0.00046 -0.00046 -0.00046 -0.00047 -0.00047 -0.00030 -0.00031 -0.00031 -0.00047 -0.00069 -0.00042 -0.00057 -0.00079 -0.00051 -0.00076 -0.00098 -0.00071 -0.00007 -0.00011 0.00011 0.00007 -0.00006 -0.00003 -0.00004 0.00000 -0.00039 0.00007 -0.00043 0.00003 0.00004 -0.00005 0.00003 -0.00015 0.00006 0.00002 0.00008 0.00006 -0.00008 0.00000 0.00000 0.00005 0.00002 -0.00005 0.00002 -0.00006 0.00007 0.00002 0.00002 0.00002 -0.00001 0.00005 0.00005 0.00002 -0.00003 0.00005 -0.00001 -0.00003 -0.00004 0.00015 -0.00011 0.00001 -0.00005 0.00010 0.00003 -0.00006 -0.00009 0.00004 0.00004 0.00004 -0.00005 0.00008 -0.00003 -0.00004 0.00003 0.00001 -0.00003 -0.00005 -0.00009 0.00006 0.00002 0.00009 0.00003 -0.00001 -0.00007 0.00008 0.00004 -0.00007 -0.00015 0.00001 0.00013 -0.00009 0.00009 -0.00001 -0.00002 -0.00006 0.00008 0.00023 0.00020 0.00024 0.00018 0.00015 0.00019 0.00027 0.00015 0.00032 0.00020 -0.00171 -0.00088 0.00082 0.00130 -0.00010 0.00038 -0.00016 -0.00005 0.00015 -0.00018 0.00054 -0.00003 -0.00010 0.00022 0.00143 0.00070 -0.00049 -0.00046 -0.00044 -0.00051 -0.00048 -0.00046 -0.00041 -0.00039 -0.00037 -0.00045 -0.00057 -0.00043 -0.00048 -0.00060 -0.00046 -0.00057 -0.00069 -0.00055 0.00006 0.00005 -0.00006 -0.00007 -0.00036 0.00011 -0.00036 0.00011 -0.00069 0.00015 -0.00070 0.00015 2.80464 2.59116 1.92955 2.64186 2.61022 1.92318 2.59859 2.59021 2.58717 2.57355 2.57542 2.91261 2.92329 2.08722 2.71785 2.70713 2.71325 2.08564 2.09404 2.08758 2.08428 2.08917 2.09017 2.05822 2.06818 2.16316 2.05598 2.06210 1.96562 2.08638 2.23119 2.06793 1.95228 1.83075 1.89985 1.93805 1.85442 1.96103 1.92024 1.88729 2.06704 2.13553 2.08058 2.01705 2.42851 1.83762 1.92068 1.94103 1.94287 1.87402 1.88825 1.89485 1.92099 1.92505 1.93784 1.88938 1.90036 1.88916 2.22757 1.84727 2.20834 1.94352 2.06625 2.27341 2.24016 2.01566 2.02737 -2.69347 1.42205 -0.62615 0.51672 -1.65095 2.58403 0.02609 -3.12442 3.09887 -0.05164 -0.00055 3.13970 3.13810 -0.00029 -0.00201 -3.14040 3.12719 -0.00577 0.00908 -3.13596 -3.13936 -0.00160 -0.00519 3.13987 0.00118 -3.14045 3.11882 -1.08996 1.02547 -1.01036 1.06404 -3.10371 1.09337 -3.11541 -0.99998 -1.01317 -3.09677 1.09230 3.13753 1.05392 -1.04019 1.01489 -1.06872 3.12036 -3.13253 0.00872 0.00008 3.14133 -3.14086 0.00389 0.00096 -3.13747 3.14054 -0.00100 -0.00137 3.14027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000017 0.002170 0.000424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.054135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 12 13 6 7 15 5 11 23 7 13 11 13 12 9 10 14 8 11 12 16 17 18 19 20 21 22 24 1.4841 1.3712 1.0211 1.3981 1.3812 1.0177 1.3751 1.3706 1.3691 1.3619 1.3629 1.5413 1.5469 1.1045 1.4382 1.4326 1.4358 1.1037 1.1081 1.1047 1.103 1.1055 1.106 1.0892 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 7 5 5 11 7 11 2 1 1 1 9 9 10 1 1 3 7 7 11 6 6 6 16 16 17 6 6 6 19 19 20 2 2 4 5 5 8 3 3 4 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 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-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 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 7 7 7 15 15 15 6 6 15 15 11 23 5 5 23 23 13 13 7 7 13 13 11 11 2 2 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 1 1 3 3 7 7 12 12 7 7 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 5 5 11 11 11 11 7 7 13 13 11 11 13 13 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 9 10 14 9 10 14 3 8 3 8 12 12 4 8 4 8 1 8 4 24 2 8 3 24 8 22 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 12 11 12 2 4 2 4 5 22 5 -154.3375 81.4664 -35.8897 29.5951 -94.601 148.0429 1.4796 -179.0245 177.5341 -2.97 0.0666 179.9419 179.7531 -0.0909 -0.1095 -179.9534 179.1845 -0.3277 0.5117 -179.6672 -179.9029 -0.0897 -0.2915 179.8884 -0.0142 -179.9747 178.7228 -62.424 58.7803 -57.8602 60.993 -177.8028 62.6692 -178.4776 -57.2733 -58.0244 -177.3992 62.6091 179.7944 60.4195 -59.5721 58.1815 -61.1933 178.815 -179.484 0.4965 0.0082 179.9887 -179.9375 0.2163 0.0758 -179.7705 179.9794 -0.0661 -0.0389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:9,10,12,13,6,8,7,11,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24NNN2N2N2CC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s2;s1;s1s3;s7;s6;s6;s2s4s8;s5s8;s3s4;s6;s1;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707274 0.000000 2.379589 4.115758 0.000000 4.237914 2.498848 2.447597 0.000000 4.488267 1.375706 4.619539 3.618026 0.000000 1.497273 6.085943 2.873920 5.187240 5.969944 0.000000 1.372665 3.594723 1.381306 2.866106 3.704187 2.524289 0.000000 2.441099 2.266625 2.423284 2.498061 2.283758 3.836413 1.428374 0.000000 2.451605 7.079368 4.231016 6.450379 6.758572 1.530904 3.702411 4.836323 0.000000 2.477027 6.707186 3.527009 5.763957 6.603038 1.531149 3.316329 4.543885 2.536218 0.000000 3.715403 1.393408 2.742470 1.375800 2.278499 4.960663 2.438101 1.441536 6.083112 5.597892 0.000000 3.225373 2.205110 3.841917 3.620651 1.350279 4.720715 2.680015 1.437149 5.445591 5.389928 2.285896 0.000000 3.624612 3.634065 1.372571 1.356807 4.515154 4.246484 2.370111 2.738940 5.582477 4.804621 2.283218 4.127428 0.000000 2.135603 6.207542 2.481295 4.901666 6.316119 1.126832 2.661153 4.071484 2.184875 2.180425 4.953535 5.177430 3.783002 0.000000 1.015217 4.789019 3.291483 4.829716 4.276477 2.160765 2.064120 2.627880 2.626527 2.941435 4.047904 2.932195 4.430488 3.020719 0.000000 3.415461 8.063375 4.878154 7.220888 7.813214 2.173155 4.582799 5.815151 1.097619 2.816990 6.993821 6.510083 6.223230 2.507897 3.688060 0.000000 2.771103 7.297731 4.902548 6.988858 6.788007 2.200968 4.136458 5.084678 1.095413 2.796662 6.442876 5.440729 6.248226 3.120474 2.548838 1.761435 0.000000 2.691565 6.944829 4.359619 6.409399 6.612099 2.188484 3.795541 4.801568 1.097588 3.498156 6.007923 5.349068 5.624294 2.543970 2.828931 1.764504 1.771314 0.000000 2.744756 6.299507 3.089842 5.165680 6.366093 2.179512 3.131781 4.303023 3.493379 1.099486 5.147675 5.282032 4.202191 2.504605 3.345526 3.812460 3.818170 4.342945 0.000000 3.438211 7.739599 4.286130 6.617574 7.679326 2.179132 4.280001 5.575906 2.799955 1.096070 6.577931 6.464046 5.539881 2.531545 3.919129 2.636167 3.133870 3.818387 1.765142 0.000000 2.759915 6.863917 4.247548 6.284455 6.568416 2.199623 3.735751 4.742425 2.827007 1.094482 5.913053 5.327194 5.493486 3.115919 2.847934 3.215553 2.645589 3.828571 1.769636 1.766136 0.000000 3.255584 3.234475 4.480761 4.639025 2.133796 4.705606 3.163666 2.260339 5.180169 5.354359 3.338355 1.077818 4.996525 5.350942 2.641556 6.271013 4.978462 5.092482 5.428966 6.415598 5.114707 0.000000 5.694791 1.010497 4.895054 2.896731 2.084908 7.045562 4.532589 3.255957 8.065147 7.641541 2.169222 3.158354 4.191292 7.104403 5.799290 9.035834 8.304778 7.909003 7.169898 8.660721 7.817766 4.139100 0.000000 4.478120 4.571406 2.100111 2.102106 5.558577 4.824398 3.345030 3.842385 6.173666 5.285075 3.289818 5.229365 1.104081 4.161445 5.364452 6.666389 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0.77084 0.81484 0.82862 0.83296 0.88313 0.89567 0.92262 0.94736 0.95111 0.98021 1.01510 1.04097 1.05757 1.06955 1.08989 1.09843 1.11632 1.14361 1.16642 1.17357 1.17741 1.26145 1.29107 1.32219 1.40605 1.45091 1.46191 1.54800 22.31717 22.47290 22.50273 22.55611 22.59985 22.63022 22.63656 22.70874 31.40708 31.48148 31.48914 31.53494 31.56508 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.07761 -14.03902 -14.03454 -13.99982 -13.99466 -9.99684 -9.98095 -9.96289 -9.95024 -9.93989 -9.92401 -9.89631 -9.88794 -0.97876 -0.90847 -0.86989 -0.80262 -0.76085 -0.73672 -0.70596 -0.63279 -0.61396 -0.59888 -0.57119 -0.54765 -0.53545 -0.47653 -0.45847 -0.44598 -0.42404 -0.41805 -0.40807 -0.39661 -0.38674 -0.38568 -0.35794 -0.35019 -0.33784 -0.32147 -0.30873 -0.30426 -0.25195 -0.24883 -0.24240 -0.23348 -0.20335 -0.19627 -0.06840 -0.03908 -0.00431 0.03998 0.06373 0.08079 0.09645 0.10508 0.11125 0.11316 0.12282 0.13248 0.13521 0.14648 0.15013 0.16581 0.16963 0.18470 0.18625 0.19351 0.20574 0.21450 0.22975 0.24230 0.24694 0.25573 0.25903 0.26698 0.27281 0.27939 0.28660 0.29183 0.30049 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 N 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15913 0.83114 0.82087 0.73740 0.95512 0.98031 1.17686 0.10434 0.14793 0.46424 1.15920 0.83107 0.83757 0.71906 1.01461 0.92677 1.14985 0.20907 0.09817 0.42341 1.15969 0.83040 0.87927 0.73983 1.10233 0.94093 0.89958 0.22853 -0.00221 0.31895 1.15974 0.83036 0.88457 0.74157 1.06661 0.97415 0.89165 0.13498 0.05363 0.29727 1.15999 0.83015 0.90831 0.78038 1.03709 0.91339 0.88771 0.11416 0.07798 0.28612 1.17439 0.81421 0.73560 0.54245 0.75429 0.91274 0.90698 0.01761 0.10156 0.06861 1.17440 0.81406 0.77450 0.25197 0.89451 0.87993 0.77861 0.00380 0.01050 0.18070 1.17420 0.81402 0.74631 0.43685 0.90713 0.90059 0.85769 -0.05186 -0.04622 0.25857 1.17422 0.81430 0.72543 0.69200 0.91040 0.89703 0.91872 0.20131 0.17953 0.20662 1.17423 0.81430 0.72815 0.67300 0.92556 0.92625 0.87153 0.22169 0.21846 0.13177 1.17434 0.81412 0.76830 0.27068 0.85456 0.89264 0.82314 0.08844 0.02057 0.20115 1.17431 0.81415 0.75867 0.53395 0.85088 0.94633 0.82482 0.11936 0.15353 0.23714 1.17449 0.81425 0.78231 0.47315 0.84113 0.95362 0.75375 0.21052 0.14070 0.21066 0.50179 0.24420 0.49958 0.20104 0.51181 0.25976 0.51447 0.28082 0.51208 0.24833 0.51093 0.23636 0.51316 0.26907 0.51416 0.28282 0.51778 0.22317 0.48930 0.16740 0.51135 0.24856 -2.9363 -1.9731 -0.4182 3.5622 -68.5827 -79.6656 -78.8676 5.4440 0.6095 -0.1341 7.1227 -3.9603 -3.1623 5.4440 0.6095 -0.1341 33.0917 3.8160 0.8116 -19.4357 8.4063 2.0955 6.8523 2.3166 -0.8958 -4.6526 -2339.3575 -754.3170 -229.5344 17.4830 -23.5932 21.0936 -10.6829 -19.3771 -27.5612 -679.5748 -493.1093 -175.6973 -21.2903 1.7458 -0.9342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:9,10,12,13,6,8,7,11,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24NNN2N2N2CC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s2;s1;s1s3;s7;s6;s6;s2s4s8;s5s8;s3s4;s6;s1;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706617 0.000000 2.359388 4.091423 0.000000 4.244935 2.468189 2.459640 0.000000 4.544667 1.398091 4.650915 3.637291 0.000000 1.484131 6.070830 2.854804 5.186681 6.014121 0.000000 1.371211 3.578162 1.375074 2.874911 3.742249 2.520937 0.000000 2.461564 2.245061 2.426839 2.502254 2.311743 3.847224 1.438215 0.000000 2.460965 7.104139 4.276212 6.513364 6.818176 1.541261 3.736657 4.874649 0.000000 2.498909 6.677238 3.378469 5.655502 6.686673 1.546928 3.280259 4.556444 2.565585 0.000000 3.713673 1.381234 2.729171 1.369114 2.312612 4.947175 2.428865 1.432585 6.117179 5.536841 0.000000 3.265250 2.188870 3.845319 3.615492 1.362854 4.748447 2.693208 1.435753 5.482472 5.477903 2.279981 0.000000 3.605779 3.599372 1.370647 1.361862 4.532913 4.225418 2.359483 2.731083 5.632136 4.639975 2.262223 4.115948 0.000000 2.083358 6.166451 2.506138 4.920441 6.316574 1.104535 2.647951 4.054684 2.181984 2.162507 4.930570 5.152339 3.805527 0.000000 1.021056 4.792444 3.276644 4.838275 4.328360 2.158399 2.060072 2.641933 2.587588 3.072273 4.048164 2.970488 4.415344 2.952300 0.000000 3.422750 8.091151 4.927160 7.288627 7.877925 2.181705 4.619001 5.857206 1.103663 2.798865 7.030955 6.551348 6.278719 2.538408 3.659156 0.000000 2.749841 7.273668 4.886873 6.987813 6.805004 2.199878 4.119559 5.074203 1.108105 2.843379 6.421655 5.442373 6.232189 3.109923 2.497522 1.782187 0.000000 2.720641 7.015143 4.474548 6.546988 6.690525 2.198651 3.872980 4.873903 1.104689 3.529282 6.098365 5.394083 5.754443 2.523622 2.757046 1.788717 1.796543 0.000000 2.741375 6.218181 2.852143 4.974183 6.416306 2.186349 3.048212 4.274288 3.516604 1.102955 5.026083 5.341736 3.940325 2.485350 3.466027 3.807101 3.847579 4.362848 0.000000 3.454189 7.706420 4.144083 6.505463 7.761633 2.191263 4.246972 5.587263 2.825126 1.105516 6.514883 6.549112 5.373605 2.509947 4.032402 2.606852 3.209387 3.827597 1.789504 0.000000 2.793487 6.858736 4.102472 6.178727 6.685887 2.201034 3.706547 4.773022 2.829973 1.106043 5.865936 5.454079 5.328074 3.093175 3.023155 3.153901 2.658796 3.853508 1.797044 1.791966 0.000000 3.361025 3.217138 4.534300 4.661406 2.110641 4.801928 3.229214 2.295365 5.261976 5.557519 3.351797 1.089151 5.025384 5.378093 2.744957 6.358970 5.034384 5.151854 5.612328 6.616250 5.369182 0.000000 5.698243 1.017693 4.870802 2.855504 2.095950 7.032653 4.519738 3.241027 8.098539 7.600291 2.160624 3.148543 4.153211 7.068155 5.809597 9.071793 8.288364 7.993998 7.071182 8.614486 7.801293 4.121258 0.000000 4.448131 4.525059 2.089918 2.089618 5.563818 4.794245 3.325959 3.825088 6.223668 5.071937 3.258516 5.207672 1.094451 4.196738 5.339540 6.724939 6.921158 6.379791 4.286639 5.635187 5.874966 6.118589 4.937053 0.000000 1.6038113 0.4988335 0.4050869 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= 149 149 149 149 149 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 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 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= 5050 NPrTT= 25957 LenC2= 4725 LenP2D= 16341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.45D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -584.240915550077 -584.282241107344 -0.041325557268 -584.411860879317 -0.129619771973 -584.418832191305 -0.006971311988 -584.435749667870 -0.016917476565 -584.437954707451 -0.002205039581 -584.438116747579 -0.000162040128 -584.438135533043 -0.000018785464 -584.438138512481 -0.000002979438 -584.438164420051 -0.000025907570 -584.438164516666 -0.000000096615 -584.438164579619 -0.000000062953 -584.438164644349 -0.000000064730 -584.438164650330 -0.000000005981 -584.438164650525 -0.000000000195 -584.438164650575 -0.000000000050 -584.438164650585 -0.000000000010 -584.438164651 17 5.817950140338e+02 -2.891008112718e+03 9.594553841960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15521373e+00 -7.76269699e-01 -1.64528873e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006442289 0.017507715 0.003377972 -0.024441764 0.011426079 0.002370607 -0.003674201 -0.003516386 -0.000316603 0.010605142 -0.004113167 -0.000567216 0.015474517 -0.026105077 -0.004487491 0.006599488 0.000688830 0.006426820 -0.000806925 0.005220751 0.001955833 0.013764177 0.002638120 0.000065587 -0.003910658 0.001604515 0.006746651 0.000574815 0.009558554 -0.004191249 -0.008928512 0.008035231 0.000903944 -0.004495207 0.019185560 0.003204275 -0.004498722 -0.001831198 -0.000557571 0.003682446 -0.012324025 -0.008285359 0.000656811 -0.004804835 -0.000363106 -0.004237689 0.002474474 -0.000591593 0.000635147 -0.005858091 -0.006008757 0.002889473 -0.000371635 0.004116686 0.002831924 0.002095962 -0.000168029 -0.006227482 0.002239517 0.001308160 0.000105396 -0.007952723 -0.002263627 0.002374171 -0.009790949 -0.001550282 0.006079659 0.000285655 -0.000075029 0.001390281 -0.006292877 -0.001050622 0.026105077 0.007389743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.442378135163 -584.442389153647 -0.000011018484 -584.442387582969 0.000001570678 -584.442389381000 -0.000001798031 -584.442389416309 -0.000000035309 -584.442389419377 -0.000000003067 -584.442389419825 -0.000000000449 -584.442389419866 -0.000000000041 -584.442389419867 -0.000000000001 -584.442389420 9 5.817336623934e+02 -2.890441558939e+03 9.592015262204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.073726 -14.041199 -14.036375 -14.001549 -13.996054 -9.998615 -9.980387 -9.962849 -9.949294 -9.941042 -9.926432 -9.901822 -9.888411 -0.972265 -0.911309 -0.872349 -0.806430 -0.757657 -0.737126 -0.705674 -0.630645 -0.615136 -0.597915 -0.566556 -0.548497 -0.535723 -0.477086 -0.457896 -0.441479 -0.422281 -0.416365 -0.406726 -0.397245 -0.385301 -0.380683 -0.357238 -0.350214 -0.339956 -0.322822 -0.309270 -0.301861 -0.257983 -0.249859 -0.240949 -0.238866 -0.207177 -0.197554 -0.071446 -0.037235 -0.006719 0.040111 0.063481 0.079914 0.095991 0.101005 0.110635 0.112825 0.119842 0.130964 0.136663 0.146366 0.150449 0.162910 0.168887 0.179602 0.181253 0.195801 0.200307 0.212714 0.226856 0.244229 0.246158 0.252433 0.262527 0.265091 0.273797 0.280837 0.286879 0.292757 0.301621 0.314069 0.318797 0.328453 0.344586 0.356532 0.357971 0.370910 0.385593 0.392150 0.406173 0.418324 0.423128 0.436271 0.461686 0.467834 0.480719 0.510370 0.517380 0.522604 0.546183 0.561510 0.574920 0.592782 0.601961 0.626432 0.648047 0.655019 0.694237 0.706912 0.708177 0.721739 0.780785 0.811567 0.829155 0.831707 0.875597 0.898348 0.923034 0.945320 0.954248 0.979525 1.014478 1.033066 1.047099 1.066416 1.091488 1.115028 1.116709 1.142943 1.163712 1.171806 1.182468 1.256297 1.293362 1.324969 1.401488 1.456266 1.460397 1.547614 22.319423 22.474822 22.504642 22.555579 22.598961 22.625181 22.632892 22.706711 31.415175 31.470929 31.491447 31.536296 31.563118 22.044875 22.049395 22.045254 22.046319 22.045802 15.956402 15.953853 15.956489 15.960686 15.954179 15.951772 15.956511 15.956604 1.891039 1.839786 1.906653 2.066704 2.009425 1.739547 1.658965 1.362322 1.769128 1.652790 1.541377 1.513640 1.511781 1.607610 1.733241 1.503118 1.284599 1.241184 1.155894 1.371212 1.463880 1.187394 1.176333 1.145366 1.280126 1.219672 1.223210 1.251796 1.981302 1.524428 1.571614 1.952558 1.881959 1.769038 1.856345 1.877466 1.934663 1.295660 1.539985 1.125344 1.982495 1.838970 1.419827 1.100965 1.408782 1.627415 1.338404 1.258949 1.412266 1.362700 1.307401 1.094347 1.141022 1.497417 1.755541 1.386505 1.380551 1.318703 1.312158 2.044041 1.500813 1.435249 1.849330 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0.60968 -0.02813 0.83228 0.07750 0.04370 0.23219 -0.13599 0.48892 0.70822 -0.16003 -0.32439 1.20065 0.69175 0.38523 -1.02860 -1.10794 -0.02316 -1.09735 -0.27240 -0.57124 0.41444 0.10661 1.12055 0.34620 0.80141 0.33492 -0.76506 -0.04193 -0.73629 0.20751 -0.52637 0.01793 0.21983 -0.21219 0.08735 0.07496 0.01595 -0.32954 3.58453 0.59919 1.27850 0.58973 0.09531 -1.50782 -0.73852 0.33442 -0.17138 -0.00922 -0.00420 -0.00183 0.01662 -0.01076 0.00203 0.05665 -0.05179 0.02432 -0.05978 -0.07860 -0.03783 1 N 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 N 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15913 0.83114 0.82108 0.73263 0.95806 0.97746 1.17908 0.09751 0.15140 0.47124 1.15922 0.83106 0.83699 0.72689 1.01267 0.92179 1.14997 0.21532 0.09918 0.43067 1.15969 0.83038 0.87975 0.74065 1.10186 0.94346 0.90122 0.22632 -0.01341 0.32472 1.15977 0.83032 0.88735 0.74784 1.05831 0.97598 0.89271 0.13239 0.05142 0.30008 1.16012 0.83002 0.91717 0.80169 1.03260 0.88203 0.88792 0.12565 0.07195 0.29433 1.17438 0.81421 0.73674 0.53623 0.75733 0.90881 0.91340 0.01529 0.07898 0.09032 1.17440 0.81405 0.77515 0.25270 0.89347 0.88199 0.77628 0.00877 0.01032 0.18170 1.17419 0.81403 0.74584 0.43102 0.90529 0.89913 0.86310 -0.05002 -0.06226 0.26108 1.17424 0.81432 0.72369 0.70497 0.90574 0.88938 0.91622 0.20147 0.18011 0.20670 1.17426 0.81432 0.72684 0.68344 0.92183 0.91940 0.86536 0.22058 0.20974 0.13654 1.17432 0.81410 0.77002 0.25359 0.86054 0.89944 0.82279 0.08721 0.01158 0.20180 1.17434 0.81414 0.75908 0.54801 0.84452 0.94792 0.81674 0.10882 0.15849 0.24170 1.17448 0.81423 0.78320 0.46938 0.84294 0.96076 0.74781 0.20977 0.14586 0.21205 0.51204 0.23612 0.49683 0.19797 0.50910 0.26239 0.50953 0.28885 0.50955 0.25640 0.50868 0.23476 0.50978 0.27863 0.50971 0.29206 0.51317 0.22899 0.48707 0.17042 0.51582 0.24058 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 N N N N N C C C C C C C C H H H H H H H H H H H -0.378730 -0.383769 -0.094649 -0.036150 -0.003477 -0.025688 0.231145 0.018599 -0.716841 -0.672329 0.104589 -0.413754 -0.360487 0.251842 0.305199 0.228508 0.201620 0.234057 0.256557 0.211580 0.198230 0.257843 0.342508 0.243599 0.00000 -1.17747686e+00 -7.79926837e-01 -5.71990393e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9928 -1.9824 -0.1454 3.5928 -69.5554 -79.2835 -79.0384 5.7299 -0.0995 -0.2338 6.4037 -3.3244 -3.0793 5.7299 -0.0995 -0.2338 29.9683 3.3724 3.3828 -18.7970 10.2673 3.1589 7.8751 2.7486 0.1265 -2.8677 -2375.3312 -766.2141 -207.0222 34.0081 -26.0881 22.0447 6.9462 -16.0496 -3.8363 -686.6319 -493.5408 -176.0929 -8.2176 2.2376 2.0257 0 -584.4423894 5.695E-9 3.731E-5 4.7609779,-2.4715929,-2.289385,4.2600723,-0.0739765,-0.1738016 C01 [X(C8H11N5)] -1.1774769 -0.7799268 -0.057199 @ 0.000009819 0.000049255 0.000001342 0.000051658 -0.000061699 0.000105603 -0.000012349 0.000034549 0.000002180 0.000053920 -0.000023783 -0.000027970 0.000011704 0.000071003 -0.000149858 0.000005301 -0.000007063 0.000024248 -0.000017279 -0.000070201 -0.000033035 0.000038882 -0.000007056 -0.000002799 -0.000035962 -0.000034648 0.000020925 0.000014502 0.000040916 -0.000026146 -0.000094509 0.000031506 -0.000070910 -0.000048473 -0.000029716 0.000086342 0.000004500 0.000029264 0.000047561 0.000005125 -0.000002305 -0.000006382 0.000010985 -0.000013673 0.000004368 0.000007453 0.000004460 -0.000002330 0.000008854 0.000005582 -0.000006512 0.000012952 0.000008824 -0.000004070 -0.000002876 -0.000014059 0.000010747 -0.000015251 -0.000016247 0.000000635 -0.000004385 -0.000013951 0.000002102 0.000012920 -0.000005010 0.000012547 -0.000004923 0.000026372 0.000025020 -0.000012566 -0.000002319 -0.000013608 166.11909999999995 AuxInfo=1/0/N:9,10,12,13,6,8,7,11,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24NNN2N2N2CC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s2;s1;s1s3;s7;s6;s6;s2s4s8;s5s8;s3s4;s6;s1;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000221160 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.11909999999995 0 1 AuxInfo=1/0/N:9,10,12,13,6,8,7,11,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24NNN2N2N2CC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s2;s1;s1s3;s7;s6;s6;s2s4s8;s5s8;s3s4;s6;s1;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31037.inp" -scrdir="/scratch/" chk=000221160-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 000221160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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| 0.000150 0.000038 0.005218 0.002285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.412738e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.0639814614 152 356 152 47 47 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 0 166.11909999999995 AuxInfo=1/0/N:9,10,12,13,6,8,7,11,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24NNN2N2N2CC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s2;s1;s1s3;s7;s6;s6;s2s4s8;s5s8;s3s4;s6;s1;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706616 0.000000 2.359388 4.091422 0.000000 4.244935 2.468189 2.459640 0.000000 4.544667 1.398090 4.650914 3.637292 0.000000 1.484131 6.070830 2.854805 5.186681 6.014121 0.000000 1.371211 3.578162 1.375074 2.874911 3.742249 2.520938 0.000000 2.461563 2.245061 2.426838 2.502254 2.311744 3.847224 1.438215 0.000000 2.460965 7.104139 4.276212 6.513364 6.818176 1.541260 3.736657 4.874649 0.000000 2.498910 6.677238 3.378470 5.655502 6.686674 1.546929 3.280260 4.556443 2.565585 0.000000 3.713673 1.381234 2.729171 1.369115 2.312612 4.947176 2.428865 1.432585 6.117179 5.536841 0.000000 3.265250 2.188870 3.845318 3.615492 1.362854 4.748447 2.693208 1.435754 5.482471 5.477903 2.279980 0.000000 3.605779 3.599372 1.370647 1.361862 4.532913 4.225418 2.359483 2.731083 5.632136 4.639975 2.262224 4.115948 0.000000 2.083359 6.166451 2.506139 4.920442 6.316575 1.104535 2.647952 4.054684 2.181984 2.162508 4.930570 5.152339 3.805528 0.000000 1.021057 4.792444 3.276644 4.838276 4.328361 2.158398 2.060073 2.641934 2.587587 3.072274 4.048165 2.970488 4.415345 2.952301 0.000000 3.422751 8.091151 4.927160 7.288627 7.877925 2.181704 4.619001 5.857206 1.103664 2.798865 7.030954 6.551348 6.278719 2.538408 3.659156 0.000000 2.749842 7.273667 4.886874 6.987813 6.805004 2.199877 4.119559 5.074203 1.108104 2.843379 6.421655 5.442373 6.232189 3.109923 2.497521 1.782188 0.000000 2.720642 7.015143 4.474548 6.546988 6.690526 2.198650 3.872980 4.873903 1.104688 3.529282 6.098365 5.394083 5.754443 2.523621 2.757046 1.788717 1.796543 0.000000 2.741375 6.218181 2.852143 4.974183 6.416306 2.186349 3.048212 4.274287 3.516603 1.102955 5.026082 5.341735 3.940325 2.485349 3.466027 3.807101 3.847579 4.362847 0.000000 3.454189 7.706420 4.144083 6.505464 7.761634 2.191263 4.246972 5.587262 2.825125 1.105516 6.514883 6.549111 5.373606 2.509946 4.032402 2.606851 3.209387 3.827596 1.789504 0.000000 2.793487 6.858736 4.102473 6.178728 6.685887 2.201034 3.706548 4.773021 2.829973 1.106043 5.865936 5.454078 5.328074 3.093175 3.023155 3.153901 2.658796 3.853508 1.797045 1.791966 0.000000 3.361024 3.217138 4.534300 4.661407 2.110641 4.801928 3.229214 2.295366 5.261976 5.557519 3.351797 1.089151 5.025384 5.378093 2.744958 6.358970 5.034384 5.151854 5.612328 6.616251 5.369183 0.000000 5.698243 1.017693 4.870802 2.855504 2.095950 7.032653 4.519738 3.241027 8.098539 7.600291 2.160624 3.148543 4.153211 7.068156 5.809597 9.071793 8.288364 7.993999 7.071182 8.614486 7.801294 4.121258 0.000000 4.448131 4.525060 2.089919 2.089618 5.563818 4.794246 3.325960 3.825088 6.223668 5.071937 3.258517 5.207672 1.094451 4.196739 5.339541 6.724939 6.921159 6.379791 4.286638 5.635186 5.874966 6.118590 4.937053 0.000000 C8H11N5 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 0 166.11909999999995 AuxInfo=1/0/N:9,10,12,13,6,8,7,11,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24NNN2N2N2CC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s2;s1;s1s3;s7;s6;s6;s2s4s8;s5s8;s3s4;s6;s1;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6038112 0.4988335 0.4050869 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= 5050 NPrTT= 25957 LenC2= 4725 LenP2D= 16341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.45D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -584.252771900760 -584.293556754838 -0.040784854078 -584.417983276767 -0.124426521929 -584.423807945152 -0.005824668385 -584.440112417586 -0.016304472434 -584.442194435664 -0.002082018078 -584.442357390058 -0.000162954394 -584.442374337397 -0.000016947339 -584.442376921021 -0.000002583624 -584.442387895528 -0.000010974507 -584.442387942728 -0.000000047200 -584.442388062818 -0.000000120090 -584.442388120633 -0.000000057815 -584.442388127696 -0.000000007062 -584.442388127974 -0.000000000279 -584.442388128021 -0.000000000047 -584.442388128017 0.000000000004 -584.442388128 17 5.817336662231e+02 -2.890441545619e+03 9.592015098060e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 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= 6.58D-15 1.33D-09 XBig12= 4.14D+02 1.62D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 2.11D+02 2.86D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 9.10D-01 9.04D-02. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 7.34D-04 2.38D-03. 49 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 1.50D-07 4.60D-05. 9 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 1.67D-11 4.08D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 1.90D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.199 1.346 129.277 -1.563 -3.796 67.496 334.208 2.204 269.307 -7.455 -15.493 102.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.800S 2017-11-30T15:58:41.000+01:00 -14.07373 -14.04120 -14.03638 -14.00155 -13.99605 -9.99861 -9.98039 -9.96285 -9.94929 -9.94104 -9.92643 -9.90182 -9.88841 -0.97227 -0.91131 -0.87235 -0.80643 -0.75766 -0.73713 -0.70567 -0.63065 -0.61514 -0.59792 -0.56656 -0.54850 -0.53572 -0.47709 -0.45790 -0.44148 -0.42228 -0.41637 -0.40673 -0.39725 -0.38530 -0.38068 -0.35724 -0.35021 -0.33996 -0.32282 -0.30927 -0.30186 -0.25798 -0.24986 -0.24095 -0.23887 -0.20718 -0.19755 -0.07145 -0.03724 -0.00672 0.04011 0.06348 0.07991 0.09599 0.10100 0.11064 0.11282 0.11984 0.13096 0.13666 0.14637 0.15045 0.16291 0.16889 0.17960 0.18125 0.19580 0.20031 0.21271 0.22685 0.24423 0.24616 0.25243 0.26253 0.26509 0.27379 0.28084 0.28688 0.29276 0.30162 0.31407 0.31880 0.32845 0.34458 0.35653 0.35797 0.37091 0.38560 0.39215 0.40617 0.41832 0.42313 0.43627 0.46169 0.46783 0.48071 0.51037 0.51738 0.52261 0.54618 0.56151 0.57492 0.59278 0.60196 0.62643 0.64804 0.65502 0.69424 0.70692 0.70817 0.72174 0.78078 0.81156 0.82915 0.83171 0.87560 0.89835 0.92303 0.94532 0.95425 0.97952 1.01448 1.03307 1.04710 1.06641 1.09149 1.11503 1.11671 1.14294 1.16370 1.17180 1.18246 1.25630 1.29336 1.32497 1.40149 1.45626 1.46040 1.54761 22.31942 22.47482 22.50464 22.55558 22.59896 22.62518 22.63289 22.70671 31.41517 31.47093 31.49145 31.53630 31.56312 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 N N N N N C C C C C C C C H H H H H H H H H H H -0.378717 -0.383770 -0.094649 -0.036154 -0.003476 -0.025686 0.231127 0.018620 -0.716846 -0.672316 0.104593 -0.413758 -0.360502 0.251839 0.305198 0.228508 0.201621 0.234057 0.256555 0.211577 0.198227 0.257843 0.342510 0.243600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N C C C C C C C C -0.073519 -0.041261 -0.094649 -0.036154 -0.003476 0.226153 0.231127 0.018620 -0.052659 -0.005958 0.104593 -0.155915 -0.116902 0.00000 1.18328078e+00 -7.72017897e-01 4.30568218e-02 1.69198945e+02 1.34635891e+00 1.29276588e+02 -1.56305713e+00 -3.79552818e+00 6.74958615e+01 -12.4400 -4.0502 0.0003 0.0006 0.0007 3.2404 37.1040 63.3722 116.3938 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 36.8318 63.3685 116.3902 140.6290 211.9444 215.0913 242.1836 250.8608 289.2025 338.8181 398.1759 438.1490 478.7205 497.6445 525.6380 543.1970 614.7712 644.3381 658.3310 669.6899 741.2193 788.9463 827.4950 830.2255 860.2779 909.3736 919.8059 936.1046 942.2729 952.1248 1033.5360 1056.1169 1136.6661 1146.9946 1173.0834 1182.2682 1220.8223 1269.1088 1300.5127 1319.9059 1338.7277 1345.1417 1355.7864 1376.1946 1384.4691 1395.8044 1404.5551 1441.9377 1460.7112 1468.6191 1476.8093 1486.2001 1492.1426 1553.6812 1593.8000 2974.4737 2981.5534 3034.2298 3068.6408 3081.1513 3094.3047 3098.9448 3160.2672 3212.2234 3557.4444 3620.0658 2.8922 4.0288 3.9108 4.2076 1.1095 4.4570 1.1330 3.4352 5.5266 2.8452 2.6014 2.2620 1.3912 3.7872 8.5212 4.1201 2.2479 7.7728 1.6284 9.7567 7.4043 3.0926 2.6202 1.8182 6.3190 4.0937 1.2502 1.4411 1.6746 1.8930 3.8866 2.9289 2.3500 3.7092 2.1118 2.4799 1.8667 2.7977 1.4935 3.2884 2.7259 1.4262 3.0172 1.2102 3.3944 1.2460 1.6289 2.0279 1.0834 1.0557 1.2683 1.0478 2.1604 6.1953 6.4133 1.0384 1.0362 1.0854 1.0978 1.0986 1.0994 1.0999 1.0920 1.0974 1.0772 1.0824 0.0023 0.0095 0.0312 0.0490 0.0294 0.1215 0.0392 0.1274 0.2723 0.1924 0.2430 0.2558 0.1879 0.5526 1.3872 0.7163 0.5006 1.9013 0.4158 2.5781 2.3968 1.1341 1.0571 0.7384 2.7554 1.9946 0.6232 0.7441 0.8760 1.0111 2.4461 1.9247 1.7889 2.8751 1.7122 2.0423 1.6392 2.6549 1.4883 3.3753 2.8783 1.5204 3.2677 1.3504 3.8334 1.4303 1.8933 2.4842 1.3620 1.3415 1.6298 1.3635 2.8340 8.8112 9.5985 5.4131 5.4272 5.8876 6.0904 6.1448 6.2022 6.2237 6.4259 6.6716 8.0322 8.3577 0.3906 0.5888 0.4755 1.0531 0.1810 0.7934 0.4711 2.7512 0.2036 2.2637 1.3376 6.0162 90.2540 6.5121 0.2687 0.9382 38.0929 4.2000 80.9165 7.9832 1.7107 32.6962 5.9852 14.4693 22.3758 43.2408 6.8660 10.7183 2.1737 1.4061 9.2417 0.1026 18.1986 23.5844 11.5713 82.2836 1.0381 35.3745 1.4631 95.1250 29.7103 1.7649 20.4458 25.0692 37.6929 18.9392 6.4199 34.1588 9.5258 6.5159 26.4076 20.0180 16.8084 189.1718 559.1709 25.9421 33.0052 0.3430 12.4511 59.8643 29.6768 28.5303 19.8259 2.9753 43.9743 97.7344 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.06 0.00 -0.01 -0.02 -0.02 0.01 -0.04 -0.02 -0.01 -0.11 0.01 0.00 0.06 0.00 0.03 0.07 0.00 0.02 0.02 0.00 0.01 0.03 -0.04 0.13 -0.17 0.08 -0.21 0.14 -0.01 0.00 -0.04 0.01 0.01 0.09 -0.02 0.00 -0.10 -0.05 0.14 0.23 0.01 0.03 0.10 -0.04 0.14 -0.14 -0.01 0.01 -0.33 -0.10 0.32 -0.21 0.10 -0.28 0.32 0.08 -0.20 0.17 0.12 -0.34 -0.01 0.02 0.02 0.15 -0.01 -0.02 -0.05 -0.03 0.00 -0.14 0.00 0.02 0.21 -0.02 -0.02 -0.17 -0.01 0.01 0.14 -0.02 -0.01 -0.06 -0.01 -0.02 -0.12 -0.01 -0.01 -0.02 0.00 0.01 0.16 -0.01 0.00 0.09 -0.12 -0.07 -0.09 0.21 0.09 -0.14 -0.01 -0.01 -0.04 -0.01 0.00 0.04 -0.01 0.00 0.05 -0.09 -0.06 -0.07 0.00 0.02 0.22 -0.12 -0.10 -0.27 -0.04 -0.03 -0.04 -0.27 -0.14 -0.02 0.28 0.14 -0.09 0.21 0.07 -0.33 0.32 0.15 -0.08 0.00 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