Gaussian 09 GINC-KIMIK2067 CBGUSER 000256400 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:14,15,10,9,11,7,12,13,6,8,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:26OOO1O1N2C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s8;s9;s5s10;s1s3;s2s4;s12;s13;s7;s7;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17567.inp" -scrdir="/scratch/" chk=000256400.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 000256400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 14 15 15 15 7 12 8 13 12 13 6 11 7 8 16 17 9 10 18 11 19 20 14 15 21 22 23 24 25 26 1.4596 1.3743 1.3863 1.4088 1.2105 1.2005 1.3567 1.3573 1.5064 1.4184 1.109 1.1087 1.399 1.3955 1.092 1.4066 1.0889 1.0965 1.4884 1.4801 1.1034 1.1011 1.1021 1.1012 1.0995 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 5 5 7 1 1 1 6 6 16 2 2 6 8 8 10 9 9 11 5 5 10 1 1 3 2 2 4 12 12 12 21 21 22 13 13 13 24 24 25 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 11 7 8 8 6 16 17 16 17 17 6 9 9 10 18 18 11 19 19 10 20 20 3 14 14 4 15 15 21 22 23 22 23 23 24 25 26 25 26 26 119.3811 121.6933 118.6685 117.6679 120.6192 121.7127 107.8277 110.1449 102.3272 112.0726 112.3435 111.613 115.3466 123.7329 120.7956 117.7352 120.4851 121.7728 119.1 120.471 120.429 123.0301 115.7275 121.242 122.7705 108.4023 128.8194 121.4433 106.5924 131.9641 112.3828 110.9318 110.6793 107.9259 107.4197 107.2875 112.5469 111.6016 109.8998 108.8088 105.6126 108.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 13 13 8 8 11 11 6 6 5 5 5 8 8 8 5 5 7 7 2 2 6 6 8 8 18 18 9 9 19 19 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 12 12 8 8 13 13 6 6 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 16 17 3 14 6 9 4 15 7 8 10 20 1 16 17 1 16 17 2 9 2 9 10 18 10 18 11 19 11 19 5 20 5 20 21 22 23 21 22 23 24 25 26 24 25 26 103.5471 -19.0297 -137.8303 3.4246 -177.5136 136.9396 -47.1034 11.2905 -168.5662 -178.2269 1.9378 -0.0274 179.7366 83.5889 -155.0261 -28.4138 -96.5778 24.8073 151.4196 173.339 -2.747 -6.4896 177.4245 -174.2114 6.7271 1.5346 -177.5269 0.3276 -179.7709 179.3763 -0.7222 -1.1314 179.1172 178.967 -0.7844 -3.191 -124.1152 116.9084 175.7966 54.8723 -64.1041 -50.5418 -173.2157 66.8581 129.6226 6.9488 -112.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5883 LenP2D= 19854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.46D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00091 0.00209 0.00661 0.00942 0.01560 0.01793 0.01979 0.02078 0.02105 0.02136 0.02237 0.02349 0.03019 0.03407 0.04527 0.05243 0.06670 0.07355 0.07384 0.07794 0.08696 0.10039 0.11471 0.13915 0.14757 0.15716 0.15787 0.15956 0.15973 0.16046 0.16210 0.16490 0.16697 0.18706 0.21365 0.21800 0.23220 0.24018 0.24630 0.24977 0.25334 0.25664 0.26886 0.29153 0.29242 0.31880 0.32133 0.32764 0.33056 0.33355 0.33504 0.33530 0.33747 0.34068 0.34073 0.34184 0.34641 0.34995 0.36707 0.39919 0.42767 0.43761 0.44182 0.46614 0.47230 0.51548 0.52251 0.54625 0.81336 0.91254 1.01335 RFO step: Lambda=-6.01639734D-08. 1 2 0.00067133 0.00000031 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 2.84309 2.64062 2.68190 2.71352 2.36749 2.34809 2.58515 2.57370 2.85909 2.68470 2.08153 2.07751 2.66700 2.66604 2.06438 2.67322 2.06805 2.07017 2.85928 2.84188 2.08117 2.07844 2.08866 2.08291 2.07764 2.08806 2.05804 2.10164 2.06809 2.03392 2.11781 2.13146 1.92207 1.89991 1.80838 1.95226 1.91353 1.96229 2.05190 2.13309 2.09637 2.06027 2.10133 2.12158 2.07436 2.10775 2.10102 2.14881 2.02348 2.11090 2.16151 1.92163 2.19995 2.14175 1.89960 2.24154 1.93430 1.91542 1.90593 1.93162 1.87763 1.89808 1.93412 1.92136 1.87596 1.93114 1.88231 1.91774 1.74700 -0.39917 -2.49077 0.02836 -3.09925 2.21400 -0.99255 0.11597 -3.00151 -3.10902 0.03426 -0.00642 3.13891 1.39303 -2.77498 -0.58590 -1.75027 0.36491 2.55398 3.03962 -0.03845 -0.10019 3.10493 -3.06139 0.08036 0.01363 -3.12781 0.01296 -3.13945 -3.12879 0.00199 -0.01741 3.12026 3.13495 -0.01056 -0.68758 -2.82629 1.37782 2.46838 0.32967 -1.74941 -0.77771 -2.91974 1.27508 2.38978 0.24775 -1.84061 -0.00002 -0.00006 -0.00006 -0.00006 0.00000 -0.00005 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00005 -0.00005 0.00002 0.00032 0.00032 0.00002 0.00007 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00046 0.00048 0.00046 0.00053 0.00054 0.00052 0.00001 0.00001 0.00001 0.00006 0.00005 0.00005 -0.00009 -0.00005 -0.00011 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00007 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00004 0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00020 0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00006 0.00001 -0.00002 0.00007 -0.00017 0.00005 -0.00009 0.00009 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00013 -0.00012 0.00000 -0.00002 -0.00007 0.00009 -0.00010 -0.00010 0.00021 -0.00016 -0.00002 0.00019 -0.00004 0.00001 -0.00006 -0.00003 0.00002 0.00011 0.00067 0.00054 0.00050 0.00012 -0.00008 0.00002 0.00043 0.00022 0.00016 0.00018 0.00009 0.00017 -0.00018 0.00047 0.00057 0.00056 0.00056 0.00066 0.00064 0.00016 -0.00023 0.00007 -0.00032 -0.00029 -0.00016 0.00012 0.00025 0.00013 0.00003 -0.00001 -0.00010 -0.00028 0.00008 -0.00018 0.00018 -0.00150 -0.00116 -0.00146 -0.00171 -0.00137 -0.00166 -0.00126 -0.00120 -0.00130 -0.00132 -0.00126 -0.00136 -0.00009 -0.00003 -0.00012 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00006 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00019 0.00007 0.00002 0.00000 -0.00003 0.00003 0.00007 -0.00001 -0.00001 0.00006 -0.00017 0.00005 -0.00013 0.00013 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00012 -0.00014 0.00002 -0.00001 -0.00006 0.00007 -0.00010 -0.00011 0.00023 -0.00017 -0.00003 0.00020 -0.00003 0.00000 -0.00006 -0.00003 0.00001 0.00011 0.00071 0.00059 0.00054 0.00008 -0.00006 0.00034 0.00075 0.00025 0.00023 0.00017 0.00008 0.00021 -0.00019 0.00044 0.00053 0.00051 0.00054 0.00062 0.00061 0.00015 -0.00025 0.00006 -0.00035 -0.00028 -0.00013 0.00013 0.00028 0.00014 0.00004 -0.00001 -0.00011 -0.00032 0.00010 -0.00022 0.00020 -0.00104 -0.00068 -0.00100 -0.00119 -0.00082 -0.00114 -0.00125 -0.00119 -0.00129 -0.00127 -0.00121 -0.00131 2.84300 2.64059 2.68177 2.71349 2.36751 2.34807 2.58519 2.57369 2.85911 2.68464 2.08151 2.07751 2.66702 2.66602 2.06438 2.67324 2.06804 2.07017 2.85928 2.84182 2.08122 2.07844 2.08860 2.08291 2.07766 2.08804 2.05823 2.10171 2.06811 2.03392 2.11778 2.13149 1.92214 1.89991 1.80837 1.95233 1.91336 1.96234 2.05177 2.13321 2.09640 2.06026 2.10132 2.12160 2.07435 2.10776 2.10102 2.14879 2.02349 2.11089 2.16163 1.92149 2.19997 2.14174 1.89954 2.24161 1.93419 1.91531 1.90616 1.93145 1.87760 1.89828 1.93409 1.92136 1.87590 1.93110 1.88232 1.91785 1.74771 -0.39858 -2.49022 0.02843 -3.09931 2.21434 -0.99180 0.11621 -3.00128 -3.10885 0.03434 -0.00621 3.13872 1.39348 -2.77445 -0.58539 -1.74973 0.36553 2.55459 3.03977 -0.03870 -0.10013 3.10459 -3.06167 0.08022 0.01376 -3.12753 0.01310 -3.13941 -3.12880 0.00188 -0.01774 3.12036 3.13473 -0.01036 -0.68863 -2.82697 1.37682 2.46719 0.32885 -1.75055 -0.77896 -2.92093 1.27379 2.38851 0.24654 -1.84192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000018 0.002575 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.299825e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 14 15 15 15 7 12 8 13 12 13 6 11 7 8 16 17 9 10 18 11 19 20 14 15 21 22 23 24 25 26 1.5045 1.3974 1.4192 1.4359 1.2528 1.2426 1.368 1.3619 1.513 1.4207 1.1015 1.0994 1.4113 1.4108 1.0924 1.4146 1.0944 1.0955 1.5131 1.5039 1.1013 1.0999 1.1053 1.1022 1.0994 1.105 -DE/DX = 0.0|-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 = 0.0|-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 7 8 6 5 5 7 1 1 1 6 6 16 2 2 6 8 8 10 9 9 11 5 5 10 1 1 3 2 2 4 12 12 12 21 21 22 13 13 13 24 24 25 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 11 7 8 8 6 16 17 16 17 17 6 9 9 10 18 18 11 19 19 10 20 20 3 14 14 4 15 15 21 22 23 22 23 23 24 25 26 25 26 26 117.9171 120.4153 118.4926 116.5349 121.3415 122.1235 110.1268 108.857 103.6124 111.8565 109.637 112.4311 117.5652 122.2168 120.1131 118.0449 120.3974 121.5577 118.8518 120.7654 120.3798 123.1175 115.9367 120.9454 123.8452 110.1015 126.0479 122.7134 108.8391 128.4306 110.827 109.7452 109.2019 110.6738 107.5803 108.7518 110.8168 110.0856 107.4846 110.6459 107.8484 109.8784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 7 7 13 13 8 8 11 11 6 6 5 5 5 8 8 8 5 5 7 7 2 2 6 6 8 8 18 18 9 9 19 19 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 7 7 7 12 12 8 8 13 13 6 6 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 6 16 17 3 14 6 9 4 15 7 8 10 20 1 16 17 1 16 17 2 9 2 9 10 18 10 18 11 19 11 19 5 20 5 20 21 22 23 21 22 23 24 25 26 24 25 100.0955 -22.871 -142.7105 1.6248 -177.5738 126.8528 -56.869 6.6444 -171.9741 -178.1339 1.963 -0.3678 179.8463 79.8148 -158.9946 -33.5699 -100.2829 20.9077 146.3325 174.1573 -2.2028 -5.7404 177.8995 -175.4047 4.604 0.7811 -179.2102 0.7425 -179.8773 -179.2663 0.1139 -0.9976 178.7778 179.6196 -0.6049 -39.3956 -161.9342 78.943 141.4276 18.889 -100.2338 -44.5596 -167.2887 73.057 136.9242 14.1951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 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0.00861 0.00172 -0.00292 0.01405 -0.00200 0.02199 -0.00830 -0.00826 0.01458 0.05417 0.01146 0.05206 0.02075 -0.05966 -0.01141 -0.01479 -0.03980 -0.05039 0.02797 -0.00386 -0.00888 -0.00919 0.05474 0.06609 -0.06953 -0.00319 0.01979 0.00182 -0.00502 -0.03342 0.00828 0.00160 0.01288 -0.00073 0.11491 0.19687 -0.09908 -0.04888 -0.16059 -0.08491 -0.67128 0.07807 -0.20319 0.46907 -0.03396 0.11582 -0.10943 -0.13764 -0.80287 -0.35838 -0.26668 -0.47445 0.70588 1.20344 -0.23985 0.12575 -0.69482 -0.54964 0.25546 0.49864 0.03449 -0.06765 0.04453 -0.13721 -0.27900 0.22016 0.35405 -0.21905 -0.16538 -0.09142 -0.11231 0.03845 0.04371 0.06461 -0.05717 -0.36512 -0.01497 -0.04189 0.37989 0.23771 0.03209 0.25050 0.35110 -0.04402 -0.02934 0.49014 -0.40633 -0.11778 0.46599 0.21879 0.11477 0.30708 0.19736 0.32054 0.33314 -0.11158 0.18879 0.22721 0.03717 -0.06401 -0.14593 0.01583 0.04328 -0.19894 -0.18609 0.14215 0.09222 -0.03075 -0.08719 0.30663 -0.67584 -0.29846 -0.31415 0.37364 0.37881 0.37934 0.07208 0.00032 -0.28934 -0.04197 0.21013 0.70934 0.06824 0.28277 -2.39606 -1.45159 1.72226 1.16686 1.01683 0.00870 0.02938 0.31502 0.14200 -0.36424 0.11640 -0.00097 -0.03868 -0.11377 0.00973 -0.00775 0.00324 0.02709 -0.18340 0.02813 0.00178 0.00377 0.01053 0.00298 0.01503 0.03107 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85926 0.95512 0.87048 1.09635 1.18768 1.15090 0.29219 0.34240 0.34691 1.13228 0.85937 0.94314 0.89090 1.23112 1.03852 1.19702 0.41370 0.17880 0.40358 1.13241 0.85926 0.96888 0.83691 1.18434 1.09933 1.14031 0.41300 0.24809 0.34878 1.13245 0.85921 0.97609 0.83043 1.10369 1.23885 1.07182 0.32951 0.40249 0.23994 1.15975 0.83031 0.89082 0.74101 0.94819 1.12900 0.85181 0.00884 0.22155 0.20475 1.17436 0.81394 0.76506 0.36813 0.88738 0.88140 0.81341 -0.04886 0.12279 0.18640 1.17433 0.81411 0.74236 0.69908 0.79751 1.00945 0.81223 0.04651 0.20366 0.10470 1.17437 0.81392 0.77252 0.30276 0.88799 0.83275 0.84230 0.02297 -0.07049 0.14244 1.17435 0.81406 0.75872 0.50400 0.87462 0.96666 0.79170 0.08354 0.11550 0.17879 1.17438 0.81409 0.75748 0.51552 0.90918 0.91741 0.79706 0.15547 -0.09429 0.21908 1.17440 0.81417 0.76750 0.49946 0.85182 0.95785 0.78439 0.15224 0.16849 0.20261 1.17458 0.81403 0.81571 0.18158 0.80072 0.82472 0.84869 0.09341 0.06555 0.08280 1.17464 0.81394 0.81598 0.20566 0.82551 0.79981 0.82991 0.08938 0.09192 0.08993 1.17414 0.81435 0.72769 0.70729 0.91792 0.94856 0.89417 0.19189 0.22438 0.17028 1.17411 0.81430 0.72298 0.73317 0.91366 0.93068 0.92315 0.20032 0.19244 0.19384 0.50233 0.24623 0.50747 0.24944 0.50884 0.20645 0.51522 0.24818 0.51564 0.23963 0.50405 0.23032 0.50410 0.25065 0.50330 0.24820 0.50277 0.24700 0.50650 0.25771 0.48951 0.19501 -0.0199 -0.3938 -0.1600 0.4256 -74.1625 -90.5250 -85.1548 -0.1270 1.0565 5.6414 9.1183 -7.2442 -1.8740 -0.1270 1.0565 5.6414 -9.0745 11.7007 -11.9244 6.9961 31.1143 27.9371 11.9273 20.1358 -19.9153 -7.8765 -1877.0520 -1606.2910 -381.5073 95.4507 1.7928 17.1101 24.8970 23.1585 -41.9394 -597.8228 -392.1627 -337.5892 5.9467 -2.1645 23.3519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:14,15,10,9,11,7,12,13,6,8,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:26OOO1O1N2C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s8;s9;s5s10;s1s3;s2s4;s12;s13;s7;s7;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710963 0.000000 2.339275 3.133405 0.000000 4.843213 2.352526 3.830481 0.000000 3.140245 3.694721 4.789013 4.985454 0.000000 2.473680 2.428687 3.617855 3.991034 1.368004 0.000000 1.504497 2.884842 2.814577 4.641702 2.451488 1.512968 0.000000 3.436908 1.419198 3.736123 2.834607 2.431368 1.420683 2.567749 0.000000 4.625185 2.478216 4.995552 3.019959 2.841158 2.453982 3.855235 1.411314 0.000000 4.994046 3.740108 5.898645 4.254911 2.441565 2.787490 4.299322 2.419598 1.410806 0.000000 4.345989 4.171265 5.773140 5.067735 1.361944 2.346046 3.709356 2.757022 2.432602 1.414606 0.000000 1.397358 3.725753 1.252820 4.415786 4.277510 3.366961 2.486907 3.876915 5.085191 5.717082 5.341728 0.000000 4.401817 1.435932 3.190545 1.242557 4.790969 3.584746 3.981708 2.477787 3.121627 4.469361 5.119077 3.987606 0.000000 2.386477 5.095635 2.467771 5.316923 5.222325 4.568962 3.799275 5.126855 6.176344 6.655628 6.206428 1.513064 5.142546 0.000000 5.041801 2.391257 3.253735 2.475580 5.976304 4.661522 4.655448 3.734064 4.530931 5.896509 6.468500 4.369147 1.503860 5.518858 0.000000 2.132614 2.467656 2.394793 4.428270 3.361739 2.177890 1.101496 2.714579 4.113516 4.846706 4.503842 2.561895 3.530132 4.040103 3.898013 0.000000 2.061716 3.836254 3.725347 5.707036 2.583820 2.148401 1.099369 3.398793 4.563963 4.770223 3.923629 3.257247 5.030364 4.400414 5.651674 1.829217 0.000000 5.482189 2.734266 5.469575 2.705569 3.933500 3.446646 4.742420 2.178401 1.092423 2.190195 3.436741 5.742283 2.980720 6.822422 4.343230 4.824550 5.522206 0.000000 6.042577 4.650798 6.906299 4.846561 3.420845 3.881148 5.392195 3.423025 2.183466 1.094364 2.182791 6.733023 5.226661 7.595570 6.673096 5.930835 5.834337 2.542345 0.000000 5.068731 5.264393 6.713971 6.088344 2.088087 3.317140 4.539363 3.851851 3.435090 2.189738 1.095486 6.158117 6.201666 6.884609 7.560637 5.422873 4.565562 4.361110 2.531404 0.000000 2.526166 5.821194 3.270385 6.279307 5.369581 4.910822 4.004315 5.713893 6.778655 7.095578 6.439629 2.164989 6.056648 1.101309 6.453336 4.390017 4.342696 7.533290 8.047105 6.993774 0.000000 3.311979 5.574673 2.643419 5.605391 6.216805 5.439127 4.610305 5.836590 6.908147 7.522666 7.185438 2.150231 5.410055 1.099862 5.529866 4.635266 5.253220 7.443432 8.452909 7.913332 1.810487 0.000000 2.800134 5.206636 3.053403 5.051704 5.109771 4.603061 4.179170 5.061030 5.905308 6.283556 5.903323 2.147336 5.135956 1.105272 5.733202 4.565399 4.848510 6.518428 7.130632 6.528195 1.780401 1.792459 0.000000 5.505501 2.545418 3.887837 3.254486 6.197374 4.879226 4.850966 3.950676 4.745018 6.119765 6.695769 5.005515 2.157466 6.287701 1.102229 3.974075 5.734314 4.534597 6.891215 7.787923 7.138518 6.342907 6.594826 0.000000 5.925438 3.339227 4.002113 2.665962 6.879977 5.607765 5.673773 4.590869 5.191770 6.567864 7.265003 5.115805 2.146161 6.084689 1.099442 4.960415 6.698065 4.825917 7.241737 8.347706 7.091488 5.961783 6.208095 1.810594 0.000000 4.471977 2.722247 2.410824 3.067183 5.974456 4.628782 4.288890 4.003684 5.031908 6.309116 6.665796 3.626328 2.116843 4.734591 1.104954 3.474715 5.260633 5.048741 7.184486 7.738029 5.643524 4.645771 5.104597 1.783931 1.804395 0.000000 0.6974877 0.5481215 0.3581484 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5868 LenP2D= 19732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.53D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.084332764247 -742.017086778783 0.067245985464 -742.267851707864 -0.250764929080 -742.325024927145 -0.057173219281 -742.382435850003 -0.057410922858 -742.385712160787 -0.003276310784 -742.385979384629 -0.000267223842 -742.386082836589 -0.000103451961 -742.386089949150 -0.000007112561 -742.386027449226 0.000062499924 -742.386027361342 0.000000087884 -742.386027784498 -0.000000423157 -742.386027886226 -0.000000101728 -742.386027913646 -0.000000027420 -742.386027915534 -0.000000001888 -742.386027915641 -0.000000000107 -742.386027915636 0.000000000005 -742.386027916 17 7.398270723828e+02 -3.747239310959e+03 1.259798703405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.83618218e-03 -1.54947670e-01 -6.29629609e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001563805 0.017446381 0.009620704 0.006540063 0.003135490 -0.015365546 0.006055744 -0.058660775 -0.025767070 -0.026820591 -0.021356750 0.061218117 0.002271458 0.008634719 -0.000706506 -0.007392834 0.000172416 -0.004708417 -0.002867596 0.003179536 -0.016236063 0.001790331 0.009989949 -0.003160149 -0.003304931 -0.010858811 0.002077056 -0.006731528 0.006211834 0.004819162 -0.002155152 0.006796784 0.001768124 0.000491400 0.044405156 0.021220771 0.023591472 0.009801250 -0.049303984 0.012882866 0.005983901 0.016570021 0.021184129 -0.015636221 -0.003669818 -0.001405921 0.003183732 0.002477812 -0.007531054 -0.005491393 0.000477139 -0.000787459 0.001184531 -0.001176209 -0.003475175 0.000411063 0.001600369 -0.000359670 -0.000779003 -0.000175004 -0.001995463 -0.002426784 -0.003256828 0.001531747 -0.002786238 -0.001176881 -0.000033836 -0.003180487 0.000164898 -0.003748570 0.001740237 -0.000470586 -0.001899336 -0.000925572 0.001554076 -0.007393898 -0.000174945 0.001604813 0.061218117 0.014994016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.398574210226 -742.398877797149 -0.000303586923 -742.398877434736 0.000000362413 -742.398881446767 -0.000004012031 -742.398879568548 0.000001878219 -742.398882015449 -0.000002446901 -742.398882012546 0.000000002903 -742.398882017658 -0.000000005112 -742.398882018332 -0.000000000674 -742.398882018497 -0.000000000164 -742.398882018497 0.000000000000 -742.398882018499 -0.000000000003 -742.398882018 12 7.390554618310e+02 -3.719032924634e+03 1.246263116060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820684 -18.808595 -18.775528 -18.765424 -14.012628 -10.044945 -10.035898 -9.989251 -9.960878 -9.959495 -9.947457 -9.937615 -9.932494 -9.909812 -9.906479 -1.022517 -1.008733 -0.953878 -0.933783 -0.880022 -0.749467 -0.733648 -0.699991 -0.683486 -0.644659 -0.603175 -0.575139 -0.534158 -0.511642 -0.473559 -0.465140 -0.444649 -0.439994 -0.426854 -0.425952 -0.422571 -0.405813 -0.401648 -0.381319 -0.377852 -0.371773 -0.365862 -0.359246 -0.358148 -0.340797 -0.334763 -0.326122 -0.303567 -0.290543 -0.269370 -0.263003 -0.247452 -0.236410 -0.232325 -0.214281 -0.078159 -0.071581 -0.049737 -0.047974 0.042199 0.054850 0.087534 0.096481 0.104062 0.116953 0.118448 0.128249 0.130774 0.132078 0.143059 0.150372 0.156018 0.162106 0.169819 0.171692 0.175513 0.181898 0.185118 0.203269 0.219791 0.224087 0.240308 0.248970 0.253254 0.259067 0.265253 0.266465 0.278983 0.279601 0.287705 0.304299 0.313894 0.329809 0.331800 0.347909 0.351043 0.363715 0.371491 0.374418 0.376938 0.380751 0.402629 0.411334 0.418551 0.419848 0.459871 0.460197 0.481528 0.500331 0.504646 0.518762 0.550307 0.564889 0.579861 0.609305 0.618766 0.621166 0.646276 0.664511 0.671772 0.683914 0.713359 0.743467 0.749529 0.787514 0.825883 0.836910 0.842362 0.851042 0.879988 0.887290 0.900874 0.910839 0.929128 0.949884 0.967345 0.984210 1.010490 1.050861 1.066258 1.084418 1.089659 1.100063 1.110019 1.131824 1.157070 1.200895 1.213029 1.243897 1.277020 1.301156 1.365307 1.449360 1.606931 1.687119 1.696666 1.743182 22.310480 22.359043 22.365858 22.473816 22.547618 22.589364 22.603607 22.617675 22.642718 22.706839 31.515867 41.493690 41.500748 41.527530 41.536105 29.115017 29.115910 29.116690 29.116870 22.045897 15.958491 15.958308 15.955748 15.954380 15.957351 15.955402 15.954405 15.955079 15.954937 15.954361 2.496930 2.493903 2.794624 2.805708 1.874700 1.765312 1.688626 1.592226 1.593435 1.636878 1.695534 1.698321 1.754702 1.809832 1.394269 1.267249 1.708846 1.644896 1.472368 1.415303 1.832747 1.783684 1.253330 1.460442 1.419997 1.329670 1.332308 1.309035 1.550055 1.489215 1.646046 1.880568 2.142727 2.199845 1.559348 2.186622 2.181678 2.027691 2.308653 1.961561 1.700687 1.792955 2.105917 2.294093 2.042542 2.337564 1.888893 1.532674 1.598174 1.422624 1.623754 1.217026 1.244412 1.272862 1.380583 1.316392 1.398999 1.200125 1.377360 1.240832 1.521437 1.683791 1.557372 1.870022 1.447114 1.311332 1.302458 1.443039 1.295550 1.395978 1.337829 1.543968 1.486005 1.640248 1.547261 1.677785 1.456099 1.814826 1.777872 1.874114 1.807571 1.970836 1.986475 2.519070 1.971446 2.320943 1.806107 1.925812 2.201855 1.881963 2.111282 1.958676 2.790825 2.913317 2.865160 1.964234 2.787673 2.512419 2.847070 2.739698 2.334877 2.393961 2.343311 2.139299 2.369518 2.183648 2.479993 2.500616 2.427543 2.679012 2.632755 2.806843 2.686345 2.681130 2.896350 2.764211 2.937252 2.839993 2.782495 2.965789 2.950655 2.770813 2.866637 2.697718 2.835267 2.717924 2.693286 2.785536 2.666811 2.636979 2.699710 2.738060 2.687199 3.068981 2.772754 2.874965 3.248069 3.603035 5.074328 5.186505 5.194048 5.278691 57.407490 57.406066 57.404443 57.407981 57.403943 57.395958 57.387159 57.387662 57.391332 57.385206 80.069571 105.849034 105.846852 105.845230 105.843164 7.390554618310D+02 PT7095.400S 2018-02-24T08:42:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.233665 -0.288427 -0.231310 -0.184485 0.013964 0.036003 -0.403933 0.278463 -0.261957 -0.165386 -0.372931 0.298213 0.263310 -0.770654 -0.798645 0.251442 0.243086 0.284708 0.236595 0.244729 0.265630 0.245253 0.248502 0.250230 0.235793 0.315472 0.00000 -10.04494 -10.03590 -9.98925 -9.96088 -9.95950 -9.94746 -9.93762 -9.93249 -9.90981 -9.90648 -1.02252 -1.00873 -0.95388 -0.93378 -0.88002 -0.74947 -0.73365 -0.69999 -0.68349 -0.64466 -0.60317 -0.57514 -0.53416 -0.51164 -0.47356 -0.46514 -0.44465 -0.43999 -0.42685 -0.42595 -0.42257 -0.40581 -0.40165 -0.38132 -0.37785 -0.37177 -0.36586 -0.35925 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13246 0.85923 0.95719 0.89088 1.08483 1.17073 1.14624 0.29841 0.34284 0.35732 1.13236 0.85931 0.94689 0.90577 1.21770 1.03101 1.18277 0.41632 0.21036 0.40007 1.13250 0.85919 0.97160 0.86254 1.18765 1.06898 1.12875 0.42546 0.25537 0.37564 1.13254 0.85913 0.97949 0.85315 1.09366 1.22896 1.05315 0.36725 0.41287 0.22715 1.15979 0.83028 0.89278 0.75059 0.94787 1.12109 0.84697 0.01742 0.22716 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.240122 -0.302568 -0.267690 -0.207363 0.006452 0.039498 -0.383531 0.280646 -0.250069 -0.160447 -0.361937 0.303557 0.269364 -0.747004 -0.764117 0.252470 0.242399 0.272345 0.234625 0.246410 0.251898 0.242839 0.255343 0.243659 0.239830 0.303512 0.00000 -2.41962335e-01 -1.15848183e-01 -1.97565881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6150 -0.2945 -0.5022 0.8468 -72.9108 -88.9820 -85.9730 0.7870 0.4165 6.1862 9.7112 -6.3601 -3.3511 0.7870 0.4165 6.1862 -16.6337 0.6648 -14.2456 2.5970 28.4637 29.0910 10.5702 22.7460 -22.6188 -5.8420 -1917.9880 -1609.3361 -400.1927 94.6992 -13.9938 30.6501 7.8214 7.7515 -50.5560 -598.0754 -402.3509 -350.3823 4.1583 -12.8279 24.0577 0 -742.398882 4.025E-9 2.571E-5 7.220022,-4.7285601,-2.491462,0.5851495,0.3096403,4.5992739 C01 [X(C10H11N1O4)] -0.2419623 -0.1158482 -0.1975659 @ 0.000045837 -0.000037498 -0.000002884 -0.000009534 0.000001992 0.000046382 0.000008066 0.000002992 -0.000001918 0.000007946 0.000006835 -0.000052849 -0.000033418 -0.000006539 0.000022897 0.000031101 -0.000035695 -0.000013264 -0.000010826 -0.000029455 0.000027623 0.000006554 -0.000012433 -0.000033594 -0.000018727 0.000024305 0.000006783 0.000011473 -0.000030632 0.000016403 0.000000259 0.000008984 -0.000042745 -0.000030079 0.000022304 -0.000025658 0.000020370 0.000018512 0.000001251 -0.000104608 -0.000045982 0.000079990 -0.000031509 0.000036156 0.000001049 0.000000918 0.000010282 0.000004114 -0.000001986 0.000014273 0.000014749 0.000009596 -0.000009418 0.000000844 0.000003643 -0.000008962 -0.000001235 0.000001611 -0.000002278 0.000012836 0.000024440 0.000016416 -0.000009269 0.000025435 0.000027639 -0.000031773 0.000021989 0.000027442 -0.000028904 0.000008569 -0.000004772 0.000005114 0.000008810 -0.000004981 0.000000009 0.000004071 0.000010514 0.000004050 198.11129999999991 AuxInfo=1/0/N:14,15,10,9,11,7,12,13,6,8,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:26OOO1O1N2C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s8;s9;s5s10;s1s3;s2s4;s12;s13;s7;s7;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000256400 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:14,15,10,9,11,7,12,13,6,8,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:26OOO1O1N2C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s8;s9;s5s10;s1s3;s2s4;s12;s13;s7;s7;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19329.inp" -scrdir="/scratch/" chk=000256400-Freq.chk nprocshared=4 mem=3GB #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 000256400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000041 0.148478 0.033909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.358268e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.3154938586 172 404 172 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:14,15,10,9,11,7,12,13,6,8,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:26OOO1O1N2C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s8;s9;s5s10;s1s3;s2s4;s12;s13;s7;s7;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710964 0.000000 2.339275 3.133405 0.000000 4.843214 2.352525 3.830481 0.000000 3.140245 3.694721 4.789013 4.985454 0.000000 2.473681 2.428687 3.617855 3.991035 1.368003 0.000000 1.504497 2.884842 2.814576 4.641702 2.451488 1.512968 0.000000 3.436908 1.419198 3.736123 2.834607 2.431368 1.420683 2.567748 0.000000 4.625185 2.478216 4.995551 3.019959 2.841157 2.453982 3.855234 1.411314 0.000000 4.994046 3.740107 5.898645 4.254911 2.441565 2.787489 4.299321 2.419598 1.410806 0.000000 4.345990 4.171265 5.773139 5.067735 1.361944 2.346046 3.709356 2.757021 2.432601 1.414605 0.000000 1.397358 3.725753 1.252820 4.415787 4.277510 3.366961 2.486907 3.876915 5.085190 5.717082 5.341728 0.000000 4.401817 1.435932 3.190545 1.242557 4.790970 3.584746 3.981708 2.477788 3.121627 4.469361 5.119077 3.987606 0.000000 2.386477 5.095635 2.467771 5.316923 5.222325 4.568962 3.799275 5.126855 6.176343 6.655628 6.206429 1.513064 5.142546 0.000000 5.041802 2.391258 3.253735 2.475580 5.976304 4.661523 4.655449 3.734065 4.530931 5.896510 6.468500 4.369147 1.503860 5.518858 0.000000 2.132614 2.467657 2.394793 4.428270 3.361739 2.177890 1.101496 2.714579 4.113515 4.846706 4.503842 2.561895 3.530132 4.040103 3.898014 0.000000 2.061715 3.836255 3.725347 5.707036 2.583820 2.148401 1.099370 3.398792 4.563963 4.770223 3.923629 3.257247 5.030364 4.400414 5.651674 1.829217 0.000000 5.482190 2.734265 5.469575 2.705569 3.933500 3.446646 4.742419 2.178401 1.092423 2.190195 3.436741 5.742283 2.980720 6.822422 4.343230 4.824550 5.522206 0.000000 6.042577 4.650797 6.906299 4.846561 3.420845 3.881148 5.392194 3.423025 2.183466 1.094363 2.182790 6.733023 5.226661 7.595569 6.673096 5.930835 5.834337 2.542345 0.000000 5.068731 5.264393 6.713971 6.088344 2.088087 3.317140 4.539362 3.851851 3.435090 2.189738 1.095486 6.158117 6.201666 6.884609 7.560637 5.422872 4.565562 4.361110 2.531403 0.000000 2.526167 5.821195 3.270385 6.279307 5.369581 4.910823 4.004315 5.713893 6.778655 7.095578 6.439630 2.164990 6.056648 1.101309 6.453337 4.390017 4.342696 7.533291 8.047105 6.993775 0.000000 3.311979 5.574672 2.643419 5.605391 6.216804 5.439127 4.610304 5.836589 6.908146 7.522665 7.185438 2.150231 5.410054 1.099861 5.529866 4.635266 5.253219 7.443431 8.452908 7.913331 1.810486 0.000000 2.800135 5.206635 3.053403 5.051704 5.109771 4.603061 4.179169 5.061030 5.905307 6.283556 5.903323 2.147337 5.135955 1.105273 5.733203 4.565399 4.848510 6.518428 7.130632 6.528195 1.780402 1.792459 0.000000 5.505501 2.545418 3.887837 3.254486 6.197374 4.879226 4.850966 3.950677 4.745019 6.119765 6.695769 5.005515 2.157466 6.287701 1.102229 3.974076 5.734314 4.534597 6.891215 7.787923 7.138518 6.342906 6.594826 0.000000 5.925438 3.339227 4.002113 2.665962 6.879977 5.607766 5.673773 4.590869 5.191770 6.567864 7.265003 5.115805 2.146160 6.084689 1.099441 4.960415 6.698064 4.825917 7.241737 8.347706 7.091488 5.961783 6.208095 1.810593 0.000000 4.471977 2.722247 2.410825 3.067183 5.974456 4.628783 4.288890 4.003685 5.031908 6.309116 6.665797 3.626328 2.116844 4.734591 1.104955 3.474716 5.260634 5.048741 7.184486 7.738029 5.643524 4.645770 5.104597 1.783931 1.804395 0.000000 C10H11NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:14,15,10,9,11,7,12,13,6,8,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:26OOO1O1N2C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s8;s9;s5s10;s1s3;s2s4;s12;s13;s7;s7;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6974877 0.5481216 0.3581484 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5868 LenP2D= 19732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.53D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.090579275450 -741.933755307494 0.156823967955 -742.255611470654 -0.321856163160 -742.284385905257 -0.028774434603 -742.391624468428 -0.107238563171 -742.398305313764 -0.006680845336 -742.398687495242 -0.000382181478 -742.398869647617 -0.000182152375 -742.398886826564 -0.000017178947 -742.398890286347 -0.000003459783 -742.398859311143 0.000030975205 -742.398859729880 -0.000000418737 -742.398859687082 0.000000042798 -742.398859845461 -0.000000158379 -742.398859864624 -0.000000019164 -742.398859865531 -0.000000000907 -742.398859865649 -0.000000000118 -742.398859865654 -0.000000000005 -742.398859865660 -0.000000000007 -742.398859866 19 7.390555203156e+02 -3.719032852623e+03 1.246262978583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 2.34D+02 5.49D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.30D+02 2.25D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 4.98D-01 5.00D-02. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 1.69D-04 9.03D-04. 62 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 1.38D-08 1.15D-05. 6 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 1.53D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 6.19D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.817 -15.416 135.167 11.267 2.729 91.318 243.387 -36.101 265.339 39.805 14.747 175.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1200.100S 2018-02-24T08:47:53.000+01:00 -18.82070 -18.80860 -18.77552 -18.76540 -14.01263 -10.04495 -10.03588 -9.98925 -9.96089 -9.95950 -9.94746 -9.93762 -9.93250 -9.90981 -9.90648 -1.02252 -1.00873 -0.95388 -0.93378 -0.88003 -0.74947 -0.73365 -0.69999 -0.68349 -0.64466 -0.60318 -0.57514 -0.53417 -0.51164 -0.47356 -0.46515 -0.44465 -0.43999 -0.42686 -0.42595 -0.42257 -0.40581 -0.40165 -0.38132 -0.37785 -0.37178 -0.36586 -0.35925 -0.35815 -0.34080 -0.33476 -0.32612 -0.30357 -0.29055 -0.26937 -0.26300 -0.24745 -0.23641 -0.23231 -0.21429 -0.07816 -0.07158 -0.04974 -0.04797 0.04219 0.05485 0.08754 0.09648 0.10406 0.11695 0.11845 0.12829 0.13077 0.13207 0.14305 0.15047 0.15601 0.16210 0.16984 0.17169 0.17552 0.18190 0.18513 0.20329 0.21978 0.22413 0.24029 0.24899 0.25326 0.25907 0.26525 0.26645 0.27898 0.27963 0.28785 0.30431 0.31389 0.32980 0.33180 0.34790 0.35104 0.36374 0.37147 0.37441 0.37696 0.38073 0.40263 0.41135 0.41849 0.41987 0.45988 0.46020 0.48155 0.50033 0.50468 0.51874 0.55031 0.56490 0.57986 0.60928 0.61875 0.62114 0.64627 0.66448 0.67174 0.68391 0.71336 0.74343 0.74960 0.78747 0.82589 0.83693 0.84235 0.85097 0.88000 0.88728 0.90088 0.91085 0.92913 0.94989 0.96733 0.98422 1.01054 1.05087 1.06630 1.08441 1.08966 1.10006 1.11007 1.13182 1.15710 1.20092 1.21302 1.24391 1.27702 1.30118 1.36532 1.44938 1.60693 1.68716 1.69663 1.74320 22.31047 22.35905 22.36586 22.47381 22.54761 22.58936 22.60361 22.61767 22.64271 22.70683 31.51586 41.49369 41.50075 41.52752 41.53612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.240145 -0.302648 -0.267822 -0.207390 0.006419 0.039374 -0.383433 0.280815 -0.250110 -0.160485 -0.361888 0.303804 0.269318 -0.746984 -0.764138 0.252424 0.242412 0.272332 0.234631 0.246420 0.251904 0.242832 0.255314 0.243663 0.239849 0.303532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.240145 -0.302648 -0.267822 -0.207390 0.006419 0.039374 0.111402 0.280815 0.022221 0.074146 -0.115468 0.303804 0.269318 0.003067 0.022907 0.00000 2.04678981e-01 1.87730587e-01 -1.84068292e-01 1.48816774e+02 -1.54163574e+01 1.35166908e+02 1.12669594e+01 2.72875805e+00 9.13184236e+01 -16.1808 -11.1264 -5.4259 0.0008 0.0009 0.0009 8.6574 24.1416 32.4891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.9262 24.1097 32.3861 61.6043 87.6076 96.3419 112.8248 140.8077 151.0704 196.7716 233.3785 300.3338 308.5849 339.4366 412.5183 424.2133 487.1604 509.2889 533.4035 551.5763 559.7098 593.5030 615.7790 647.5385 730.6153 751.3107 794.9496 808.1965 834.2985 877.3285 914.8886 927.7643 964.0497 978.4951 991.4197 999.5964 1044.0299 1049.2166 1056.5659 1092.7600 1152.1756 1174.6530 1199.7629 1225.3365 1243.8587 1272.0299 1326.6079 1355.3147 1383.2606 1384.4269 1424.1321 1438.2034 1442.9004 1448.8141 1452.1648 1454.8054 1461.5480 1562.0549 1569.8287 1644.0266 1684.4676 3007.8379 3008.0339 3059.6795 3100.9678 3101.5306 3137.5019 3140.8651 3143.3820 3144.3659 3162.1838 3188.7605 3.8936 1.5823 3.3710 3.8143 5.1890 4.8414 3.1261 1.1073 4.9478 7.6152 6.1300 4.4923 3.0507 3.2929 3.7443 3.1992 4.4012 4.4877 4.4610 3.3371 3.2832 5.4053 4.7104 5.8290 4.5111 4.2277 5.0510 1.6713 4.9162 6.5852 4.3778 1.4337 2.4233 1.3936 2.1723 1.8817 1.6492 1.6391 2.2751 2.4556 2.3579 1.7285 3.2310 2.1856 1.8124 1.6885 3.8953 1.3408 1.2335 1.2425 1.9645 2.4782 1.2014 1.0570 1.0570 1.0545 1.0548 6.5471 6.6343 8.8862 10.4003 1.0365 1.0379 1.0569 1.0947 1.0963 1.0886 1.1090 1.1023 1.1020 1.0946 1.0978 0.0004 0.0005 0.0021 0.0085 0.0235 0.0265 0.0234 0.0129 0.0665 0.1737 0.1967 0.2387 0.1712 0.2235 0.3754 0.3392 0.6154 0.6858 0.7478 0.5982 0.6060 1.1218 1.0523 1.4400 1.4188 1.4060 1.8807 0.6432 2.0162 2.9864 2.1589 0.7271 1.3269 0.7862 1.2580 1.1078 1.0591 1.0631 1.4964 1.7277 1.8442 1.4052 2.7401 1.9335 1.6522 1.6097 4.0391 1.4511 1.3906 1.4031 2.3474 3.0201 1.4737 1.3072 1.3133 1.3149 1.3276 9.4123 9.6327 14.1509 17.3868 5.5251 5.5331 5.8293 6.2019 6.2134 6.3139 6.4457 6.4172 6.4192 6.4486 6.5768 1.7800 0.4952 0.6350 1.8624 2.4747 2.4441 7.8542 0.7741 5.9861 4.7628 2.8141 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