Gaussian 09 GINC-KIMIK2119 CBGUSER 000138509 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:9,10,8,6,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:23O1O1NNCCC3CCCC3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s5;s6;s6;s2s3s4;s6;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22662.inp" -scrdir="/scratch/" chk=000138509.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 7 11 5 11 13 7 11 23 6 7 8 9 10 12 14 15 16 17 18 19 20 21 22 1.2236 1.2233 1.4488 1.3952 1.0152 1.3739 1.376 1.0135 1.5226 1.5304 1.5228 1.5287 1.5285 1.0983 1.0952 1.0956 1.0972 1.0947 1.0962 1.0941 1.095 1.0965 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 7 7 11 3 3 3 6 6 7 5 5 5 9 9 10 1 1 4 5 5 5 14 14 15 6 6 6 17 17 18 6 6 6 20 20 21 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 11 23 23 6 7 8 7 8 8 9 10 12 10 12 12 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 4 4 113.0738 123.9654 122.9587 111.4336 124.2948 124.2716 111.2386 99.989 111.2342 110.6032 112.5198 110.5984 110.7261 110.7383 109.478 110.4192 107.8368 107.539 126.4369 124.8886 108.6745 112.2658 111.3657 110.8924 108.7167 106.4396 106.8941 112.3 110.1748 111.8984 107.2384 108.5097 106.4435 112.6052 109.7588 112.4098 106.6644 108.6146 106.4483 126.3526 126.8183 106.8291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 11 13 13 13 5 5 13 13 11 11 23 23 7 7 23 23 3 3 3 7 7 7 8 8 8 3 3 6 6 8 8 3 3 3 6 6 6 7 7 7 5 5 5 10 10 10 12 12 12 5 5 5 9 9 9 12 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 11 11 11 11 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 10 12 9 10 12 9 10 12 1 4 1 4 1 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -116.8287 0.0305 116.8825 63.6857 -179.4551 -62.603 179.9396 -0.0264 -0.5689 179.4652 179.9909 0.0106 0.0221 -179.9582 -179.957 0.0087 0.0118 179.9775 -71.2428 51.5867 169.9924 178.5801 -58.5904 59.8153 54.3337 177.1632 -64.4311 179.9953 -0.0241 -62.6708 117.3098 62.6682 -117.3512 53.7811 175.956 -65.1405 -71.7977 50.3771 169.2807 163.9532 -73.8719 45.0317 56.3778 175.8455 -65.9436 -66.6369 52.8309 171.0418 176.1317 -64.4005 53.8104 -64.0053 177.3337 59.0676 59.0022 -59.6587 -177.9249 176.4175 57.7565 -60.5096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3973 LenP2D= 14343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.87D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00392 0.00406 0.00571 0.00850 0.01170 0.01470 0.01848 0.02011 0.03504 0.03668 0.04433 0.04836 0.05237 0.05385 0.05445 0.05631 0.05657 0.05664 0.05786 0.07047 0.08963 0.11213 0.14825 0.15725 0.15982 0.16000 0.16000 0.16000 0.16007 0.16010 0.16025 0.16114 0.16413 0.17801 0.18187 0.20815 0.23586 0.24577 0.25521 0.29076 0.29682 0.30253 0.30417 0.32620 0.33689 0.33967 0.34059 0.34115 0.34172 0.34232 0.34267 0.34285 0.34524 0.35289 0.36068 0.41035 0.44884 0.45168 0.45849 0.48822 0.91664 0.93488 RFO step: Lambda=-8.83632265D-07. 1 2 3 0.00170778 0.00000148 0.00000000 0.00000171 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D57 D58 D59 D60 2.36990 2.36892 2.79915 2.62032 1.92337 2.63732 2.71243 1.92794 2.97124 2.94454 2.92846 2.92404 2.92308 2.09495 2.08453 2.08530 2.08587 2.09290 2.08770 2.08611 2.08925 2.08743 2.08716 1.99514 2.17123 2.11520 1.97591 2.18024 2.12702 1.97082 1.76221 1.94955 1.90981 1.96567 1.89322 1.95882 1.95280 1.83316 1.92715 1.89829 1.88934 2.21989 2.20464 1.85862 1.94015 1.91595 1.92891 1.89997 1.88634 1.89147 1.94500 1.91470 1.96863 1.86659 1.89239 1.87234 1.93949 1.91998 1.95236 1.88202 1.89182 1.87563 2.25455 2.19581 1.83281 -2.05068 -0.01343 1.99578 1.15148 -3.09446 -1.08524 -3.12409 0.01171 -0.04092 3.09488 -3.13786 -0.00369 -0.00284 3.13134 3.13154 -0.00452 -0.00372 -3.13977 -1.17752 1.00022 3.04604 -3.12530 -0.94756 1.09827 1.05078 -3.05467 -1.00884 -3.13924 0.00968 -1.05755 2.09137 1.09307 -2.04119 1.12449 -3.05555 -0.97013 -1.11498 0.98816 3.07358 3.05162 -1.12842 0.95700 1.09256 -3.12680 -1.04083 -1.09926 0.96456 3.05054 3.11315 -1.10621 0.97977 -1.07654 3.12370 1.04052 1.11867 -0.96427 -3.04745 -3.08829 1.11195 -0.97123 0.00009 0.00015 0.00008 0.00012 0.00000 0.00019 -0.00015 0.00005 -0.00004 0.00010 -0.00006 -0.00005 0.00007 0.00004 0.00009 0.00001 0.00003 0.00002 0.00003 0.00008 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00005 0.00005 -0.00007 0.00002 0.00000 -0.00004 0.00004 0.00008 -0.00008 0.00001 -0.00014 0.00012 0.00001 0.00001 0.00001 -0.00002 -0.00009 0.00013 -0.00003 -0.00008 0.00000 0.00005 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00007 0.00003 0.00004 0.00005 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00007 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00007 0.00004 -0.00008 0.00003 -0.00003 0.00008 -0.00004 0.00007 0.00003 -0.00008 0.00003 -0.00007 -0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00004 -0.00004 0.00001 0.00006 -0.00005 0.00008 -0.00003 0.00003 -0.00008 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00003 -0.00001 -0.00004 -0.00002 0.00004 0.00005 0.00006 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00004 0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00009 0.00006 0.00010 0.00000 0.00024 -0.00014 -0.00005 -0.00017 -0.00003 0.00004 0.00013 0.00018 0.00002 0.00007 -0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00003 0.00004 -0.00009 0.00017 0.00001 0.00014 -0.00032 0.00017 0.00010 0.00016 -0.00022 0.00009 -0.00045 0.00041 -0.00050 0.00013 -0.00016 0.00032 0.00001 0.00020 0.00003 0.00018 -0.00020 -0.00035 0.00037 0.00009 -0.00004 -0.00001 -0.00007 0.00022 0.00006 -0.00017 -0.00003 -0.00016 0.00008 0.00015 -0.00004 0.00020 -0.00006 -0.00013 -0.00014 -0.00020 0.00021 -0.00001 0.00036 0.00061 0.00108 -0.00156 -0.00131 -0.00084 -0.00156 0.00025 0.00030 0.00210 -0.00151 0.00154 -0.00167 0.00138 0.00056 -0.00115 0.00072 -0.00100 -0.00279 -0.00265 -0.00244 -0.00310 -0.00295 -0.00275 -0.00339 -0.00324 -0.00304 0.00177 -0.00124 0.00201 -0.00100 0.00178 -0.00123 -0.00240 -0.00243 -0.00221 -0.00198 -0.00201 -0.00179 -0.00209 -0.00212 -0.00190 -0.00029 -0.00016 -0.00012 -0.00033 -0.00020 -0.00017 -0.00077 -0.00064 -0.00060 -0.00099 -0.00099 -0.00092 -0.00130 -0.00130 -0.00123 -0.00099 -0.00098 -0.00091 0.00001 -0.00002 0.00016 0.00033 -0.00002 0.00013 -0.00034 0.00015 0.00007 0.00029 -0.00018 -0.00023 -0.00005 0.00003 0.00012 0.00006 0.00012 0.00001 0.00011 0.00015 0.00003 0.00015 0.00005 0.00012 0.00001 -0.00025 0.00004 -0.00014 0.00009 -0.00020 -0.00027 0.00019 0.00036 0.00009 -0.00021 -0.00004 0.00054 0.00041 -0.00041 -0.00040 -0.00009 -0.00036 0.00024 0.00013 0.00000 -0.00027 0.00032 -0.00007 0.00007 -0.00005 -0.00033 -0.00002 -0.00020 0.00020 0.00019 0.00020 -0.00024 -0.00009 -0.00014 0.00025 0.00015 0.00009 -0.00007 0.00010 -0.00002 -0.00073 -0.00055 -0.00085 0.00166 0.00184 0.00154 0.00004 0.00079 -0.00225 -0.00150 0.00036 0.00040 0.00044 0.00048 -0.00002 -0.00073 -0.00009 -0.00080 0.00066 0.00051 0.00091 0.00088 0.00073 0.00113 0.00083 0.00068 0.00108 0.00011 0.00007 -0.00011 -0.00014 0.00010 0.00007 0.00094 0.00067 0.00064 0.00098 0.00071 0.00068 0.00060 0.00033 0.00030 0.00073 0.00076 0.00087 0.00036 0.00039 0.00050 0.00096 0.00099 0.00110 0.00026 0.00016 0.00019 0.00031 0.00020 0.00023 -0.00047 -0.00058 -0.00055 0.00002 0.00008 0.00021 0.00043 -0.00001 0.00037 -0.00048 0.00011 -0.00009 0.00026 -0.00015 -0.00009 0.00014 0.00006 0.00019 0.00005 0.00011 0.00003 0.00009 0.00019 0.00005 0.00012 0.00009 0.00003 0.00019 -0.00024 0.00018 -0.00045 0.00027 -0.00010 -0.00011 -0.00003 0.00046 -0.00036 0.00020 -0.00053 0.00067 0.00025 -0.00009 -0.00039 0.00011 -0.00033 0.00042 -0.00007 -0.00035 0.00010 0.00042 -0.00011 0.00005 -0.00011 -0.00012 0.00004 -0.00037 0.00017 0.00004 0.00028 -0.00008 -0.00013 0.00006 0.00019 0.00001 -0.00005 -0.00027 0.00031 -0.00003 -0.00037 0.00006 0.00023 0.00010 0.00053 0.00070 -0.00151 0.00103 -0.00195 0.00060 -0.00115 0.00194 -0.00123 0.00186 0.00055 -0.00188 0.00063 -0.00180 -0.00213 -0.00214 -0.00153 -0.00221 -0.00223 -0.00161 -0.00255 -0.00257 -0.00195 0.00188 -0.00117 0.00190 -0.00114 0.00188 -0.00117 -0.00146 -0.00176 -0.00157 -0.00100 -0.00130 -0.00112 -0.00149 -0.00179 -0.00160 0.00044 0.00060 0.00075 0.00003 0.00019 0.00034 0.00019 0.00036 0.00050 -0.00073 -0.00083 -0.00073 -0.00099 -0.00110 -0.00099 -0.00146 -0.00156 -0.00146 2.36992 2.36900 2.79936 2.62074 1.92336 2.63769 2.71195 1.92804 2.97115 2.94480 2.92831 2.92394 2.92321 2.09501 2.08471 2.08535 2.08598 2.09293 2.08779 2.08630 2.08929 2.08755 2.08725 1.99516 2.17142 2.11497 1.97609 2.17979 2.12729 1.97072 1.76210 1.94952 1.91027 1.96532 1.89343 1.95828 1.95347 1.83340 1.92706 1.89790 1.88945 2.21957 2.20506 1.85855 1.93980 1.91605 1.92932 1.89986 1.88640 1.89136 1.94488 1.91474 1.96826 1.86676 1.89243 1.87262 1.93941 1.91986 1.95242 1.88221 1.89183 1.87559 2.25428 2.19612 1.83278 -2.05104 -0.01337 1.99601 1.15159 -3.09393 -1.08455 -3.12560 0.01274 -0.04287 3.09548 -3.13901 -0.00175 -0.00406 3.13320 3.13209 -0.00640 -0.00309 -3.14158 -1.17965 0.99808 3.04452 -3.12751 -0.94979 1.09665 1.04822 -3.05724 -1.01080 -3.13736 0.00852 -1.05565 2.09023 1.09496 -2.04235 1.12304 -3.05731 -0.97170 -1.11598 0.98686 3.07247 3.05013 -1.13021 0.95539 1.09300 -3.12620 -1.04008 -1.09923 0.96476 3.05087 3.11334 -1.10585 0.98027 -1.07727 3.12287 1.03979 1.11768 -0.96537 -3.04845 -3.08975 1.11039 -0.97269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000055 0.006480 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463700e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 7 11 5 11 13 7 11 23 6 7 8 9 10 12 14 15 16 17 18 19 20 21 22 1.2541 1.2536 1.4812 1.3866 1.0178 1.3956 1.4354 1.0202 1.5723 1.5582 1.5497 1.5473 1.5468 1.1086 1.1031 1.1035 1.1038 1.1075 1.1048 1.1039 1.1056 1.1046 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 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 5 5 11 7 7 11 3 3 3 6 6 7 5 5 5 9 9 10 1 1 4 5 5 5 14 14 15 6 6 6 17 17 18 6 6 6 20 20 21 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 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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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 11 13 13 13 5 5 13 13 11 11 23 23 7 7 23 23 3 3 3 7 7 7 8 8 8 3 3 6 6 8 8 3 3 3 6 6 6 7 7 7 5 5 5 10 10 10 12 12 12 5 5 5 9 9 9 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 11 11 11 11 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 10 12 9 10 12 9 10 12 1 4 1 4 1 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -117.4951 -0.7696 114.3497 65.9752 -177.2993 -62.1799 -178.9973 0.6709 -2.3444 177.3238 -179.7863 -0.2113 -0.1626 179.4125 179.4238 -0.259 -0.2129 -179.8957 -67.4668 57.3084 174.5255 -179.0663 -54.2911 62.926 60.2052 -175.0196 -57.8025 -179.8653 0.5548 -60.5932 119.8269 62.6286 -116.9513 64.4287 -175.0702 -55.5844 -63.8835 56.6176 176.1034 174.845 -64.654 54.8318 62.5992 -179.1525 -59.635 -62.9829 55.2654 174.783 178.3706 -63.3811 56.1365 -61.6814 178.9748 59.6173 64.0951 -55.2486 -174.6062 -176.9462 63.7101 -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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,10,8,6,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:23O1O1NNCCC3CCCC3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s5;s6;s6;s2s3s4;s6;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.584443 0.000000 3.473612 2.338008 0.000000 2.319853 2.325320 2.225166 0.000000 2.445782 3.549556 1.448771 2.361394 0.000000 3.062150 4.520415 2.452659 3.421714 1.522625 0.000000 1.223642 3.452094 2.282626 1.373854 1.530437 2.510109 0.000000 3.062147 4.521470 2.452743 3.422145 1.522802 2.532473 2.510183 0.000000 4.484631 5.259684 3.053867 4.669149 2.510530 1.528686 3.868187 2.946783 0.000000 3.545074 4.292964 2.858230 3.433903 2.510566 1.528506 2.955293 3.878920 2.510702 0.000000 3.450959 1.223291 1.395179 1.375958 2.372725 3.434228 2.272070 3.434761 4.327669 3.412974 0.000000 2.831683 5.395833 3.387498 3.913481 2.154014 1.098264 2.743162 2.811538 2.138125 2.134077 4.241849 0.000000 4.439153 2.675954 1.015237 3.194843 2.184753 2.873323 3.274729 2.866339 2.959455 3.281341 2.125656 3.903430 0.000000 4.125051 4.841936 2.701361 4.213054 2.186850 2.910358 3.464414 1.095221 2.741843 4.273508 3.899482 3.348331 2.710008 0.000000 3.008575 5.480154 3.405857 4.058007 2.176017 2.732150 2.887020 1.095640 3.169435 4.181839 4.329646 2.570462 3.863907 1.780463 0.000000 3.175255 4.396082 2.767338 3.323086 2.171261 3.478273 2.653720 1.097177 4.002591 4.675239 3.410342 3.747861 3.248113 1.755976 1.761505 0.000000 5.037426 4.801093 2.753551 4.716339 2.760691 2.192061 4.197140 3.244477 1.094665 2.839763 4.060468 3.071185 2.319763 2.818245 3.764723 4.171443 0.000000 5.164461 6.070896 3.997469 5.479954 3.462771 2.166676 4.669762 3.979117 1.096222 2.698784 5.184639 2.500788 3.880817 3.791248 4.043840 5.054077 1.763867 0.000000 4.716197 5.879103 3.562215 5.169466 2.829960 2.186703 4.225432 2.668566 1.094146 3.472267 4.897631 2.457141 3.453398 2.272446 2.685884 3.734080 1.776490 1.754395 0.000000 4.235420 3.714341 2.592722 3.495701 2.825037 2.195949 3.394956 4.223134 2.783294 1.095047 3.079386 3.071142 2.791935 4.453315 4.754765 4.940181 2.673928 3.028758 3.827637 0.000000 4.335801 5.319009 3.888783 4.494166 3.460351 2.161457 3.936321 4.685070 2.746080 1.096522 4.495810 2.445833 4.182909 4.995219 4.828383 5.577654 3.199083 2.476002 3.712243 1.757883 0.000000 3.026294 4.199476 3.182451 2.983138 2.782852 2.192862 2.613693 4.222170 3.480984 1.094151 3.321932 2.501958 3.839803 4.834269 4.473962 4.853613 3.850087 3.716963 4.339046 1.777975 1.754694 0.000000 2.675743 2.683534 3.201142 1.013533 3.340703 4.323609 2.117516 4.324359 5.638082 4.169770 2.119229 4.708161 4.133843 5.165240 4.879189 4.096597 5.704232 6.401069 6.149950 4.238270 5.173588 3.515061 0.000000 1.4992748 0.9919074 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22.37456 22.43048 22.55120 22.60451 22.64196 22.64405 22.67471 31.44821 31.51831 41.53397 41.55776 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76185 -18.74499 -14.05545 -14.02935 -10.03982 -10.02227 -9.96732 -9.91784 -9.90199 -9.89613 -9.88671 -1.01137 -0.98293 -0.91675 -0.84927 -0.75378 -0.69448 -0.64407 -0.61831 -0.60835 -0.57937 -0.53250 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0.01616 0.00179 0.01354 0.00008 0.02736 -0.00431 -0.03746 0.99357 1.48737 0.30461 0.77320 -0.11227 0.20454 0.04531 0.27076 -0.29742 0.53257 -0.42628 0.25863 -0.06023 -0.25514 0.14596 -0.02757 -0.21888 -0.33758 -0.04231 -0.06117 0.18678 0.20060 -0.20841 -0.51198 -0.53802 0.04431 -0.35521 -0.11842 0.04047 -0.18159 -0.06780 -0.04622 0.00053 -0.12741 0.12382 -0.61659 -0.13486 -0.09109 -0.07373 0.18825 -0.16830 0.20279 0.20758 0.09221 0.35404 0.01707 -0.15621 -0.20988 0.02719 0.18169 2.57241 -1.60406 -0.17384 -0.50946 -1.16952 -1.32357 -0.54624 -0.16569 0.01739 0.08710 0.18543 0.36249 -0.34369 -0.15885 0.28929 -0.19768 -0.04099 0.00840 -0.30908 0.09696 0.17219 -0.69424 0.10857 -0.36713 -0.85309 0.74461 -0.83145 0.04088 0.10825 0.00947 -0.01579 0.00789 -0.02155 0.01569 0.04627 0.04689 0.03229 -0.07073 0.00488 0.01676 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|13 H 1S|2S|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 1.13246 0.85920 0.97330 0.83942 1.27621 1.06765 1.05802 0.42037 0.21453 0.35164 1.13245 0.85926 0.97231 0.82605 1.12676 1.17640 1.10745 0.28751 0.34019 0.38946 1.15906 0.83121 0.81219 0.73825 0.96872 1.00575 1.16959 0.13564 0.19759 0.43082 1.15908 0.83108 0.83429 0.68037 1.01820 1.01595 1.13191 0.15091 0.13209 0.40856 1.17431 0.81391 0.74021 0.46283 0.88083 0.80543 0.91041 -0.04519 -0.06736 0.01322 1.17429 0.81410 0.72721 0.54339 0.86610 0.90999 0.86306 0.05430 0.12538 0.01156 1.17446 0.81392 0.79222 0.22643 0.86010 0.88711 0.77300 0.09321 0.11056 0.16827 1.17419 0.81424 0.72561 0.71005 0.93331 0.93207 0.87022 0.23364 0.22002 0.14587 1.17420 0.81427 0.72429 0.69588 0.90663 0.89866 0.92296 0.20913 0.17831 0.22083 1.17420 0.81427 0.72345 0.70288 0.92497 0.92360 0.88285 0.21794 0.21881 0.15132 1.17438 0.81438 0.79184 0.08757 0.87872 0.85851 0.80603 0.12464 0.16181 0.16206 0.51697 0.23436 0.48958 0.18988 0.51361 0.25659 0.51097 0.24574 0.51271 0.24984 0.51692 0.28149 0.51333 0.25526 0.51695 0.24218 0.51266 0.26102 0.51414 0.26384 0.51688 0.24277 0.48303 0.16150 -2.8212 -0.8088 -0.9140 3.0739 -69.4363 -75.0900 -63.1860 10.2369 2.5960 -0.4348 -0.1988 -5.8526 6.0514 10.2369 2.5960 -0.4348 -1.7201 -16.3792 -0.2039 0.3275 33.6848 8.8712 7.7394 2.1637 -8.9354 3.3084 -1098.2410 -631.2284 -442.7471 60.1875 6.1757 -4.3324 3.1904 -4.0086 12.8928 -292.0695 -236.2706 -165.5032 5.3980 2.2762 -2.5185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,10,8,6,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:23O1O1NNCCC3CCCC3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s5;s6;s6;s2s3s4;s6;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718258 0.000000 3.570032 2.385427 0.000000 2.374112 2.395272 2.239200 0.000000 2.513032 3.628316 1.481245 2.368599 0.000000 3.118060 4.668733 2.545631 3.478528 1.572313 0.000000 1.254099 3.560712 2.345253 1.395610 1.558181 2.555308 0.000000 3.100132 4.598251 2.508605 3.422576 1.549672 2.597752 2.521842 0.000000 4.586346 5.389380 3.145348 4.735219 2.589868 1.547334 3.947221 3.105723 0.000000 3.522894 4.546888 3.039096 3.515141 2.584206 1.546826 2.978424 3.966424 2.541035 0.000000 3.573398 1.253579 1.386613 1.435358 2.409991 3.533135 2.363679 3.472988 4.407209 3.597770 0.000000 2.841178 5.527973 3.442853 3.949809 2.146005 1.108602 2.743825 2.755399 2.174127 2.166977 4.324403 0.000000 4.538336 2.707792 1.017805 3.211739 2.221177 2.988937 3.338728 2.926270 3.079465 3.522799 2.102494 3.977934 0.000000 4.151012 5.023775 2.821025 4.277893 2.202843 2.892524 3.497463 1.103084 2.808292 4.338791 4.014593 3.180232 2.850598 0.000000 2.906146 5.512689 3.453207 3.967700 2.185487 2.813609 2.790934 1.103495 3.422920 4.225645 4.325015 2.514838 3.952142 1.794849 0.000000 3.315715 4.383017 2.743376 3.325826 2.195208 3.553521 2.720152 1.103795 4.128530 4.769734 3.387367 3.744651 3.186209 1.786303 1.789950 0.000000 5.156542 4.920583 2.873538 4.782784 2.878806 2.207635 4.295245 3.516952 1.107515 2.831166 4.133113 3.107776 2.499936 3.097574 4.107038 4.385075 0.000000 5.222992 6.267531 4.135175 5.564741 3.542737 2.183452 4.735560 4.103156 1.104762 2.741156 5.314008 2.527329 4.073365 3.820519 4.240925 5.163042 1.777756 0.000000 4.867913 5.916849 3.560844 5.210592 2.874187 2.221809 4.311110 2.793688 1.103923 3.521228 4.904964 2.526567 3.427664 2.219875 3.009563 3.821798 1.793912 1.778636 0.000000 4.169376 3.908434 2.734933 3.484966 2.858792 2.201740 3.356866 4.319946 2.834664 1.105582 3.185415 3.097727 3.043328 4.584255 4.818206 5.007776 2.676530 3.136610 3.870715 0.000000 4.345699 5.577439 4.057863 4.598971 3.541010 2.186787 3.986655 4.775098 2.745596 1.104621 4.681668 2.525780 4.410753 5.029626 4.899870 5.678962 3.129878 2.481578 3.754655 1.786183 0.000000 2.944583 4.529652 3.391590 3.110860 2.853013 2.210180 2.626111 4.268742 3.514659 1.104478 3.580003 2.501132 4.097111 4.872915 4.420734 4.934397 3.866706 3.745621 4.390630 1.792421 1.781128 0.000000 2.742481 2.711659 3.210752 1.020221 3.361157 4.392861 2.149097 4.331153 5.711677 4.246055 2.155791 4.771196 4.141741 5.237495 4.783761 4.112367 5.763361 6.492537 6.210018 4.206732 5.283551 3.641002 0.000000 1.4349333 0.9442703 0.8193666 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= 132 132 132 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3962 LenP2D= 14229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.19D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -532.905591632670 -532.762936868483 0.142654764187 -533.142744016857 -0.379807148374 -533.233574210550 -0.090830193692 -533.252893126255 -0.019318915706 -533.259147113959 -0.006253987704 -533.259393868103 -0.000246754144 -533.259417072011 -0.000023203908 -533.259422112107 -0.000005040096 -533.259552013250 -0.000129901143 -533.259552228825 -0.000000215575 -533.259552212531 0.000000016294 -533.259552327883 -0.000000115352 -533.259552346306 -0.000000018423 -533.259552346711 -0.000000000404 -533.259552346757 -0.000000000046 -533.259552346763 -0.000000000006 -533.259552346772 -0.000000000009 -533.259552347 18 5.315634830404e+02 -2.590188542579e+03 8.527914644402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 2818572288 MDV= 2777587414 LenX= 2777587414 LenY= 2777569017 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10994548e+00 -3.18209665e-01 -3.59606884e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012231105 0.044771998 0.013052563 0.041434850 -0.028999320 0.002076599 0.011473776 -0.006033878 -0.002433615 0.003059653 0.019947011 0.008066924 0.003102774 -0.000551976 -0.007793628 -0.010488345 -0.006082183 0.011454138 -0.007305553 -0.006422869 -0.005855578 0.001281952 0.010407916 -0.011149417 -0.008087825 0.000230838 0.000214931 -0.005257581 -0.002317413 0.009211109 -0.024670633 -0.023072236 -0.016208052 -0.000119621 0.007563698 -0.001540437 0.003946408 -0.001900601 -0.000164922 -0.003027378 -0.004914201 -0.000382700 -0.004228268 0.003360435 0.001477765 0.004627033 0.001640452 -0.002264307 0.003516544 -0.006899456 -0.001864403 -0.003433343 -0.002364471 0.004140120 -0.002429182 0.001469743 -0.005895180 0.004031547 -0.004261077 -0.002230422 -0.004850035 -0.000719572 0.003678416 0.005015877 0.004426804 0.002861172 0.004638456 0.000720357 0.001548924 0.044771998 0.010967659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -533.272033713120 -533.272064540608 -0.000030827488 -533.272063514680 0.000001025928 -533.272064870513 -0.000001355833 -533.272064892702 -0.000000022189 -533.272064905756 -0.000000013054 -533.272064906270 -0.000000000514 -533.272064906302 -0.000000000032 -533.272064906328 -0.000000000027 -533.272064906 9 5.307492643163e+02 -2.562488168306e+03 8.394810450591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 2818572288 MDV= 2777587414 LenX= 2777587414 LenY= 2777569017 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= 9045 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 O O O O O O O O O O O O O O O O O O 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 -18.764178 -18.752510 -14.055785 -14.040665 -10.046650 -10.026722 -9.978738 -9.926346 -9.908756 -9.901718 -9.891914 -0.992222 -0.966669 -0.903834 -0.837379 -0.749479 -0.692720 -0.637454 -0.614806 -0.601338 -0.571300 -0.530734 -0.473174 -0.465600 -0.448756 -0.418628 -0.412437 -0.387816 -0.385268 -0.375917 -0.362005 -0.360640 -0.352530 -0.346375 -0.341997 -0.312498 -0.306974 -0.304523 -0.254493 -0.243719 -0.232757 -0.220680 -0.062177 0.001940 0.038351 0.066576 0.076478 0.090193 0.091742 0.101572 0.108585 0.123518 0.126356 0.135973 0.143706 0.154117 0.156490 0.162403 0.174944 0.182621 0.189488 0.197482 0.218986 0.228033 0.228700 0.238082 0.249256 0.261951 0.274263 0.283296 0.305277 0.318007 0.328792 0.342169 0.354577 0.364499 0.371630 0.403159 0.405366 0.411977 0.434246 0.452881 0.469945 0.479217 0.494564 0.513657 0.533944 0.550205 0.569925 0.606161 0.628432 0.674282 0.681691 0.717672 0.777629 0.790779 0.794127 0.802902 0.820862 0.853892 0.861703 0.876810 0.915104 0.930394 0.948940 1.007563 1.023639 1.037950 1.049390 1.087257 1.098133 1.106367 1.133240 1.136777 1.168097 1.220513 1.233115 1.293417 1.353486 1.384948 1.481695 1.635721 1.724146 22.350924 22.418323 22.542090 22.594356 22.629217 22.639428 22.651846 31.438983 31.503662 41.527443 41.551402 29.117091 29.117730 22.043449 22.044853 15.959372 15.955969 15.959290 15.959310 15.955786 15.956720 15.956475 2.229997 2.628401 2.275828 2.050378 1.538316 1.478491 1.373954 1.524062 1.725032 1.574726 1.470170 1.529689 1.618813 1.113325 1.254920 1.074997 2.110910 1.296114 2.103921 1.537330 1.190078 1.279623 1.261930 1.426133 1.330119 1.295665 1.191192 2.146690 2.330457 1.974461 2.412863 2.239824 2.328643 1.417861 1.397666 1.259115 1.428325 1.383655 1.090698 1.269672 1.269229 1.138461 1.360898 1.336937 1.246713 1.350409 1.249878 1.225070 1.207208 1.450815 1.410825 1.861354 1.767604 1.483676 1.453277 1.665543 1.560350 1.339486 1.518797 1.858548 1.988196 1.120365 1.850626 2.069436 2.533560 2.585348 2.353464 1.979914 2.362246 1.614330 2.239799 2.308682 3.145709 3.104993 2.128553 2.033576 2.016951 2.057063 1.851918 2.420351 2.290696 2.356108 2.423110 2.793219 2.650125 2.685418 2.644512 2.728262 2.909371 3.051554 2.826984 2.843251 3.014147 3.012108 2.883677 2.856797 2.705507 2.915340 2.717731 2.759606 2.623172 2.643907 2.849511 2.728928 2.697360 2.532825 2.742024 2.972633 3.565259 4.035541 5.116524 5.198978 57.399240 57.407897 57.407219 57.404234 57.390445 57.397083 57.376896 80.073337 80.076155 105.846473 105.841571 5.307492643163D+02 PT610.300S 2017-07-12T14:15:31.000+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 O O N N C C C C C C C H H H H H H H H H H H H -0.192804 -0.217837 -0.448823 -0.362439 0.311390 -0.089375 0.100724 -0.759226 -0.745166 -0.734286 0.140071 0.248669 0.320532 0.229804 0.243290 0.237445 0.201591 0.231415 0.240862 0.226316 0.222017 0.240355 0.355474 0.00000 -10.02672 -9.97874 -9.92635 -9.90876 -9.90172 -9.89191 -0.99222 -0.96667 -0.90383 -0.83738 -0.74948 -0.69272 -0.63745 -0.61481 -0.60134 -0.57130 -0.53073 -0.47317 -0.46560 -0.44876 -0.41863 -0.41244 -0.38782 -0.38527 -0.37592 -0.36200 -0.36064 -0.35253 -0.34638 -0.34200 -0.31250 -0.30697 -0.30452 -0.25449 -0.24372 -0.23276 -0.22068 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76418 -18.75251 -14.05579 -14.04067 -10.04665 -10.02672 -9.97874 -9.92635 -9.90876 -9.90172 -9.89191 -0.99222 -0.96667 -0.90383 -0.83738 -0.74948 -0.69272 -0.63745 -0.61481 -0.60134 -0.57130 -0.53073 -0.47317 -0.46560 -0.44876 -0.41863 -0.41244 -0.38782 -0.38527 -0.37592 -0.36200 -0.36064 -0.35253 -0.34638 -0.34200 -0.31250 -0.30697 -0.30452 -0.25449 -0.24372 -0.23276 -0.22068 -0.06218 0.00194 0.03835 0.06658 0.07648 0.09019 0.09174 0.10157 0.10859 0.12352 0.12636 0.13597 0.14371 0.15412 0.15649 0.16240 0.17494 0.18262 0.18949 0.19748 0.21899 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6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|13 H 1S|2S|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 1.13253 0.85914 0.97690 0.85235 1.26927 1.04513 1.06012 0.42675 0.23169 0.36003 1.13253 0.85918 0.97674 0.84150 1.09836 1.16898 1.11321 0.28693 0.35605 0.39955 1.15910 0.83120 0.81488 0.74085 0.96293 1.01324 1.15150 0.12731 0.21096 0.41848 1.15918 0.83108 0.83128 0.71489 1.00364 0.99903 1.11779 0.15410 0.17275 0.41693 1.17443 0.81393 0.73630 0.51535 0.86123 0.78708 0.89448 -0.02233 -0.04077 0.01963 1.17436 0.81413 0.72553 0.56674 0.84719 0.90424 0.85049 0.06089 0.10332 0.00251 1.17455 0.81398 0.79029 0.25365 0.84579 0.86753 0.76443 0.09787 0.09737 0.16252 1.17423 0.81427 0.72474 0.71557 0.92882 0.92377 0.86178 0.22648 0.20849 0.14577 1.17424 0.81430 0.72295 0.70466 0.90070 0.88963 0.91702 0.20792 0.17704 0.22417 1.17423 0.81430 0.72227 0.71372 0.92101 0.92087 0.87010 0.21521 0.22056 0.14611 1.17449 0.81443 0.79283 0.12245 0.87043 0.83293 0.79247 0.10858 0.15656 0.16964 0.51281 0.25705 0.48833 0.18785 0.51075 0.26710 0.50678 0.24871 0.50904 0.25557 0.51052 0.28588 0.50961 0.26064 0.51274 0.25950 0.50862 0.27200 0.51026 0.27246 0.51189 0.24598 0.48229 0.16916 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 O O N N C C C C C C C H H H H H H H H H H H H -0.213915 -0.233030 -0.430450 -0.400658 0.260674 -0.049387 0.132020 -0.723912 -0.732631 -0.718371 0.165196 0.230142 0.323822 0.222143 0.244513 0.235386 0.203602 0.229749 0.227763 0.219376 0.217283 0.242134 0.348550 0.00000 -1.18977291e+00 -4.02407421e-01 -4.41789684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0241 -1.0228 -1.1229 3.3841 -70.4052 -75.2385 -63.3466 10.0309 2.9003 -1.0231 -0.7418 -5.5751 6.3169 10.0309 2.9003 -1.0231 -7.7128 -14.6848 0.3160 -0.8320 34.0943 11.3497 6.7191 1.4395 -9.6329 2.6111 -1158.6612 -652.8079 -463.3290 69.4080 27.2647 -4.6601 -7.1616 11.0246 6.5607 -306.6696 -247.3509 -173.5848 -0.2456 8.6748 -1.7438 0 -533.2720649 8.464E-9 1.048E-4 -0.5514959,-4.1449329,4.6964288,7.4576944,2.1563288,-0.7606624 C01 [X(C7H12N2O2)] -1.1897729 -0.4024074 -0.4417897 @ 0.000028333 0.000054526 0.000163573 0.000067389 -0.000157958 0.000067314 -0.000156135 -0.000132812 0.000109011 0.000098097 -0.000351566 0.000049629 -0.000176709 -0.000044214 0.000023735 0.000084805 -0.000025240 -0.000006724 -0.000073233 0.000233314 -0.000386301 0.000058290 0.000016444 0.000075252 -0.000005700 -0.000000776 0.000015799 -0.000029638 -0.000065036 0.000075317 0.000119956 0.000383555 -0.000168541 -0.000046574 0.000018665 -0.000016175 0.000044928 -0.000004757 -0.000024215 -0.000071017 -0.000090460 0.000002866 -0.000019924 0.000002334 0.000004449 0.000001064 0.000022630 -0.000025800 0.000031938 0.000000021 0.000016160 -0.000007978 0.000007671 0.000046716 0.000020424 0.000058717 -0.000075260 0.000030521 -0.000012292 -0.000029098 -0.000026108 0.000025420 0.000012170 0.000025005 0.000018339 0.000018509 0.000002269 0.000043475 0.000051613 144.08709999999996 AuxInfo=1/0/N:9,10,8,6,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:23O1O1NNCCC3CCCC3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s5;s6;s6;s2s3s4;s6;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000138509 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:9,10,8,6,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:23O1O1NNCCC3CCCC3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s5;s6;s6;s2s3s4;s6;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23130.inp" -scrdir="/scratch/" chk=000138509-Freq.chk nprocshared=8 mem=21GB #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 000138509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 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 (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| 0.000434 0.000126 0.073034 0.025446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136627e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.9858083380 134 312 134 42 42 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 23 23 23 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 0 144.08709999999996 AuxInfo=1/0/N:9,10,8,6,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:23O1O1NNCCC3CCCC3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s5;s6;s6;s2s3s4;s6;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718258 0.000000 3.570032 2.385427 0.000000 2.374112 2.395272 2.239200 0.000000 2.513032 3.628316 1.481245 2.368600 0.000000 3.118060 4.668733 2.545631 3.478528 1.572313 0.000000 1.254098 3.560712 2.345253 1.395610 1.558181 2.555308 0.000000 3.100132 4.598252 2.508606 3.422577 1.549672 2.597753 2.521842 0.000000 4.586345 5.389379 3.145348 4.735219 2.589867 1.547334 3.947220 3.105723 0.000000 3.522894 4.546888 3.039096 3.515141 2.584206 1.546825 2.978424 3.966424 2.541034 0.000000 3.573398 1.253579 1.386613 1.435358 2.409991 3.533135 2.363679 3.472989 4.407209 3.597770 0.000000 2.841178 5.527973 3.442853 3.949808 2.146005 1.108602 2.743825 2.755399 2.174127 2.166977 4.324402 0.000000 4.538335 2.707791 1.017804 3.211738 2.221177 2.988938 3.338727 2.926270 3.079465 3.522799 2.102493 3.977934 0.000000 4.151012 5.023775 2.821024 4.277893 2.202842 2.892524 3.497462 1.103084 2.808292 4.338791 4.014593 3.180232 2.850598 0.000000 2.906146 5.512689 3.453207 3.967700 2.185486 2.813609 2.790934 1.103494 3.422919 4.225645 4.325015 2.514838 3.952142 1.794849 0.000000 3.315715 4.383017 2.743376 3.325826 2.195208 3.553521 2.720152 1.103795 4.128529 4.769733 3.387367 3.744651 3.186209 1.786303 1.789950 0.000000 5.156542 4.920584 2.873538 4.782784 2.878806 2.207636 4.295244 3.516953 1.107515 2.831166 4.133113 3.107776 2.499937 3.097574 4.107037 4.385075 0.000000 5.222992 6.267531 4.135175 5.564741 3.542737 2.183452 4.735560 4.103157 1.104763 2.741155 5.314008 2.527329 4.073365 3.820519 4.240925 5.163042 1.777756 0.000000 4.867913 5.916848 3.560844 5.210592 2.874186 2.221810 4.311110 2.793688 1.103924 3.521228 4.904964 2.526568 3.427664 2.219874 3.009563 3.821798 1.793912 1.778637 0.000000 4.169375 3.908434 2.734933 3.484966 2.858792 2.201739 3.356865 4.319946 2.834664 1.105582 3.185415 3.097726 3.043328 4.584254 4.818205 5.007775 2.676531 3.136611 3.870715 0.000000 4.345699 5.577439 4.057863 4.598971 3.541010 2.186787 3.986654 4.775098 2.745596 1.104621 4.681667 2.525780 4.410753 5.029626 4.899870 5.678962 3.129878 2.481578 3.754655 1.786183 0.000000 2.944584 4.529652 3.391591 3.110860 2.853014 2.210180 2.626111 4.268743 3.514658 1.104478 3.580003 2.501132 4.097111 4.872915 4.420735 4.934397 3.866706 3.745621 4.390631 1.792420 1.781127 0.000000 2.742481 2.711659 3.210752 1.020221 3.361157 4.392861 2.149097 4.331153 5.711677 4.246055 2.155791 4.771196 4.141741 5.237495 4.783761 4.112367 5.763362 6.492537 6.210018 4.206732 5.283551 3.641003 0.000000 C7H12N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:9,10,8,6,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:23O1O1NNCCC3CCCC3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s5;s6;s6;s2s3s4;s6;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4349334 0.9442703 0.8193667 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= 4095 NPrTT= 20770 LenC2= 3962 LenP2D= 14229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.19D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -532.923204872595 -532.690744096232 0.232460776362 -533.132840994391 -0.442096898159 -533.253610072570 -0.120769078179 -533.264684021856 -0.011073949286 -533.271590793706 -0.006906771850 -533.271946703338 -0.000355909631 -533.271978615942 -0.000031912604 -533.271983664362 -0.000005048420 -533.272008084364 -0.000024420003 -533.272008000232 0.000000084133 -533.272008228792 -0.000000228561 -533.272008433579 -0.000000204787 -533.272008462644 -0.000000029065 -533.272008463613 -0.000000000969 -533.272008463645 -0.000000000032 -533.272008463649 -0.000000000003 -533.272008463662 -0.000000000013 -533.272008464 18 5.307495543758e+02 -2.562488431672e+03 8.394810604945e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 2818572288 MDV= 2777587190 LenX= 2777587190 LenY= 2777568793 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147443. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.38D+02 6.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 5.20D+01 2.06D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.71D-01 4.76D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 9.59D-05 1.15D-03. 38 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 1.01D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 7.16D-13 1.20D-07. 2 vectors produced by pass 6 Test12= 5.37D-15 1.39D-09 XBig12= 3.55D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.82D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.635 7.279 92.627 5.257 -2.907 77.100 182.829 35.281 181.070 11.356 -13.371 116.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT609.800S 2017-07-12T14:17:06.000+02:00 -18.76418 -18.75251 -14.05578 -14.04066 -10.04665 -10.02673 -9.97873 -9.92633 -9.90875 -9.90171 -9.89191 -0.99222 -0.96667 -0.90383 -0.83738 -0.74948 -0.69272 -0.63745 -0.61481 -0.60134 -0.57130 -0.53073 -0.47317 -0.46560 -0.44875 -0.41863 -0.41243 -0.38782 -0.38527 -0.37592 -0.36200 -0.36064 -0.35253 -0.34637 -0.34199 -0.31250 -0.30698 -0.30453 -0.25449 -0.24372 -0.23276 -0.22068 -0.06218 0.00194 0.03835 0.06657 0.07648 0.09021 0.09173 0.10158 0.10860 0.12351 0.12636 0.13598 0.14371 0.15411 0.15650 0.16241 0.17494 0.18262 0.18949 0.19749 0.21900 0.22803 0.22870 0.23810 0.24926 0.26197 0.27428 0.28330 0.30529 0.31802 0.32880 0.34220 0.35458 0.36450 0.37164 0.40316 0.40543 0.41199 0.43424 0.45287 0.46995 0.47921 0.49456 0.51372 0.53394 0.55023 0.56992 0.60616 0.62843 0.67429 0.68170 0.71768 0.77763 0.79079 0.79415 0.80291 0.82087 0.85390 0.86172 0.87683 0.91512 0.93039 0.94896 1.00757 1.02366 1.03796 1.04941 1.08726 1.09814 1.10637 1.13324 1.13676 1.16808 1.22052 1.23312 1.29342 1.35349 1.38494 1.48167 1.63573 1.72414 22.35093 22.41832 22.54209 22.59436 22.62922 22.63944 22.65185 31.43899 31.50367 41.52744 41.55140 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 O O N N C C C C C C C H H H H H H H H H H H H -0.213871 -0.233059 -0.430420 -0.400654 0.260656 -0.049255 0.131816 -0.723754 -0.732517 -0.718386 0.165272 0.230116 0.323804 0.222121 0.244469 0.235378 0.203549 0.229709 0.227712 0.219338 0.217287 0.242137 0.348550 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.213871 -0.233059 -0.106616 -0.052104 0.260656 0.180861 0.131816 -0.021786 -0.071546 -0.039624 0.165272 0.00000 1.19472242e+00 -3.64742933e-01 4.60625602e-01 1.05635492e+02 7.27929053e+00 9.26268302e+01 5.25676185e+00 -2.90691422e+00 7.70998813e+01 -24.5360 -8.7797 -0.0002 0.0007 0.0008 17.0240 60.6905 76.0094 157.4085 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 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 59.5680 75.8667 157.3781 161.4465 185.8087 197.5989 223.4183 245.2787 275.8055 317.9558 339.6462 394.8186 403.5533 463.1062 511.7032 561.5825 601.8863 612.9761 646.2974 697.3903 724.7388 742.0391 841.9250 914.6641 928.1013 937.0424 956.4137 972.5900 1043.1949 1082.1440 1110.7009 1144.4519 1171.0267 1196.1783 1235.5337 1302.4523 1308.5582 1313.3541 1326.7843 1353.7250 1379.2276 1388.9655 1398.7437 1463.4721 1467.8397 1471.3553 1481.1108 1486.1934 1494.4003 1677.9283 1720.6166 2976.2508 2983.6419 2996.4876 2998.1538 3066.5608 3080.7618 3081.2092 3085.0360 3097.3929 3105.0835 3587.9524 3606.6145 2.5480 4.7612 5.1526 5.3120 1.0602 1.2706 1.5452 1.6843 2.7554 2.6008 2.9314 5.7096 2.4732 1.1436 3.4132 3.6187 5.6720 5.4757 1.1814 7.4063 4.4119 5.3617 2.4825 1.1869 1.9160 2.0520 1.4827 2.5392 1.5814 2.7287 2.7369 2.9404 2.1552 2.1931 3.9377 2.2833 1.7140 1.5133 2.4754 1.6969 1.2120 1.2298 1.2028 1.0527 1.0482 1.0586 1.0480 1.0536 1.0476 8.3702 9.4953 1.0379 1.0362 1.0579 1.0591 1.0975 1.0996 1.0997 1.0991 1.1001 1.1002 1.0802 1.0798 0.0053 0.0161 0.0752 0.0816 0.0216 0.0292 0.0454 0.0597 0.1235 0.1549 0.1992 0.5244 0.2373 0.1445 0.5266 0.6724 1.2106 1.2122 0.2907 2.1223 1.3653 1.7394 1.0368 0.5850 0.9724 1.0616 0.7991 1.4152 1.0140 1.8827 1.9893 2.2691 1.7413 1.8488 3.5416 2.2822 1.7293 1.5380 2.5674 1.8322 1.3584 1.3978 1.3865 1.3284 1.3306 1.3502 1.3545 1.3712 1.3784 13.8845 16.5626 5.4170 5.4350 5.5964 5.6093 6.0806 6.1488 6.1512 6.1630 6.2184 6.2500 8.1930 8.2758 0.1849 0.2038 3.4297 0.5782 0.2215 0.5428 0.8838 0.2686 4.1895 2.3586 1.3458 11.8575 5.9569 103.0016 6.6957 6.7904 9.3086 3.3361 141.0839 1.8643 45.2582 32.9570 7.4625 4.4395 1.1214 2.8273 1.8110 15.5558 31.2381 10.2818 22.0444 16.0991 0.8227 3.8870 85.5370 143.0754 10.3049 21.4320 62.2256 7.5539 7.9037 26.8885 13.4199 5.3140 7.3768 2.5021 16.3173 13.4100 14.3599 510.7330 392.5809 26.6705 19.2132 7.3856 15.1500 22.1605 25.6125 32.1752 47.5913 22.6596 14.8219 67.8932 34.9464 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.03 -0.08 0.01 -0.02 0.09 0.03 0.00 0.01 0.00 -0.03 0.00 0.01 0.01 0.00 0.03 0.00 0.04 0.00 -0.02 -0.04 -0.03 0.06 -0.01 -0.12 -0.18 -0.02 0.10 0.22 -0.04 0.01 -0.02 0.04 0.14 -0.04 0.20 0.03 0.02 0.05 0.03 0.11 0.00 -0.11 0.11 -0.02 -0.05 -0.01 -0.01 -0.20 -0.16 -0.28 -0.03 -0.11 0.08 -0.24 -0.39 0.10 -0.04 0.30 -0.19 0.13 0.15 0.02 0.26 0.37 0.00 -0.01 -0.05 -0.01 0.05 -0.06 -0.09 -0.15 0.11 0.20 0.00 -0.09 -0.19 -0.06 0.04 0.10 -0.01 -0.07 -0.08 0.06 0.05 0.00 0.00 -0.03 -0.04 -0.13 -0.16 -0.01 0.14 0.14 0.05 0.19 0.03 -0.03 -0.08 0.03 0.05 -0.03 0.10 0.04 -0.03 -0.08 -0.15 -0.20 -0.21 0.00 -0.10 -0.17 0.11 -0.18 -0.18 -0.08 0.23 0.09 0.01 0.19 0.24 0.10 0.04 0.17 0.07 0.30 -0.04 -0.08 0.24 0.15 0.01 0.13 -0.03 -0.04 -0.09 0.10 0.20 -0.21 0.16 0.26 0.00 0.01 0.10 0.05 0.01 -0.13 -0.02 0.00 -0.04 0.03 0.02 -0.13 0.07 -0.06 -0.05 -0.05 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