Gaussian 09 GINC-KIMIK2034 CBGUSER 000104988 EM64L-G09RevD.01 4-Aug-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 254.17609999999985 0 1 AuxInfo=1/0/N:13,14,16,18,11,15,19,20,8,10,7,9,12,17,5,6,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s6;s6;s7;s4s7;s10s11;s8;s9s14;s8;s1s9;s10;s12s16;s17s18;s11;s13;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23317.inp" -scrdir="/scratch/" chk=000104988.chk nprocshared=4 mem=7GB #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 000104988 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 20 17 29 4 4 12 6 7 8 9 10 11 12 14 16 15 17 13 18 13 21 19 22 15 23 24 19 25 20 20 26 27 28 1.3655 0.9698 1.2518 1.2519 1.426 1.4169 1.4144 1.4145 1.4144 1.4144 1.4013 1.4025 1.4014 1.4024 1.4013 1.4026 1.4014 1.4026 1.3963 1.0754 1.3939 1.0888 1.3963 1.0882 1.0863 1.3938 1.088 1.3939 1.3938 1.0879 1.0873 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 17 2 2 3 6 6 7 5 5 9 5 5 11 5 5 14 6 6 15 6 6 13 7 7 13 4 4 7 10 10 11 8 8 15 9 9 14 8 8 19 1 1 9 10 10 20 12 12 16 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 3 12 12 7 8 8 9 10 10 11 12 12 14 16 16 15 17 17 13 18 18 13 21 21 7 19 19 11 22 22 15 23 23 14 24 24 19 25 25 9 20 20 20 26 26 16 27 27 18 28 28 110.4275 122.5207 118.742 118.7373 119.9917 119.9847 120.0236 119.9884 119.985 120.0266 119.2254 119.3074 121.4672 119.2256 119.3002 121.4741 119.2287 119.3004 121.4709 119.2253 119.3063 121.4684 120.786 129.858 109.3559 122.1322 117.2876 120.5802 120.7865 120.2674 118.9461 120.7865 120.4923 118.7209 120.786 122.5075 116.6992 120.5888 120.5541 118.8571 121.4372 117.9789 120.5838 120.5774 120.5976 118.8251 120.1999 122.5804 117.2197 120.2056 120.3199 119.4745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 29 29 2 2 3 3 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 5 5 16 16 5 5 14 14 6 6 17 17 6 6 15 15 6 6 18 18 6 6 13 13 7 7 21 21 4 4 7 7 8 8 23 23 8 8 25 25 1 1 9 9 10 10 26 26 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 9 20 7 19 7 19 9 10 9 10 11 12 11 12 14 16 14 16 15 17 15 17 13 18 13 18 13 21 13 21 4 19 4 19 15 23 15 23 19 25 19 25 14 24 14 24 1 20 1 20 11 22 11 22 20 26 20 26 10 22 10 22 16 27 16 27 9 24 9 24 12 27 12 27 18 28 18 28 17 28 17 28 27.9096 -152.0857 -179.9672 -0.0042 0.0175 179.9805 -180.0 0.0094 -0.0094 180.0 -0.0045 179.9952 -179.9952 0.0045 0.0094 -179.9953 -180.0 -0.0047 0.0045 -179.9952 179.9952 -0.0045 -0.0094 180.0 180.0 0.0094 -0.0002 179.9757 -179.9999 -0.024 179.962 0.0002 -0.0383 179.9999 -0.0047 179.7864 -179.9999 -0.2088 0.0001 179.994 179.9953 -0.0108 0.0002 -178.9901 179.9999 1.0096 -179.9954 -0.0002 0.0049 -179.9999 0.0047 -179.9941 179.9951 -0.0037 -0.0095 180.0 -180.0 0.0096 0.0001 179.9989 -179.9803 0.0185 -179.9684 0.0381 -0.0048 -179.9983 -0.0001 179.0467 -179.7948 -0.748 0.0047 179.9985 -179.9894 0.0045 179.9954 -0.0059 0.0001 179.9987 0.0049 -179.9937 179.9955 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8616 LenP2D= 29163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.53D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.01196 0.01355 0.01875 0.01905 0.01930 0.01971 0.01999 0.02003 0.02014 0.02034 0.02061 0.02081 0.02086 0.02093 0.02096 0.02108 0.02109 0.02111 0.02112 0.02137 0.02139 0.02169 0.02170 0.02266 0.09048 0.13736 0.15905 0.15998 0.16000 0.16002 0.16004 0.16013 0.16026 0.16424 0.22385 0.22482 0.22607 0.22765 0.24102 0.24421 0.24536 0.24677 0.24864 0.24992 0.25053 0.25436 0.31028 0.33243 0.34948 0.35020 0.35038 0.35056 0.35130 0.35181 0.35247 0.36433 0.36643 0.38395 0.40622 0.40954 0.42151 0.42523 0.43173 0.43648 0.44296 0.44541 0.44672 0.44733 0.45211 0.45502 0.45564 0.45937 0.46267 0.46353 0.47317 0.51844 0.53345 0.72313 0.78940 0.82114 RFO step: Lambda=-2.03095946D-07. 1 2 0.00104201 0.00000056 0.00000065 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.64147 1.86867 2.45260 2.45082 2.79837 2.72558 2.75260 2.72794 2.73153 2.71801 2.73459 2.72083 2.72371 2.68840 2.72362 2.70681 2.71381 2.69128 2.61929 2.05615 2.68026 2.07174 2.61481 2.06988 2.07580 2.63829 2.06923 2.67129 2.64811 2.07023 2.06381 2.06594 1.96135 2.12882 2.05708 2.09729 2.10084 2.07655 2.10580 2.10027 2.09284 2.09008 2.05839 2.03834 2.18645 2.08718 2.08732 2.10869 2.07590 2.06817 2.13912 2.07030 2.08448 2.12841 2.11210 2.06855 2.10253 2.15758 2.00006 2.12554 2.13190 2.06731 2.08397 2.11506 2.06670 2.10143 2.11142 2.10941 2.06236 2.10338 2.08506 2.09474 2.15441 2.01224 2.11654 2.11457 2.07935 2.08927 2.10599 2.05821 2.11898 2.09254 2.06524 2.12540 -0.00175 3.13986 -3.14132 0.00032 0.00033 -3.14121 -3.14125 0.00021 0.00029 -3.14144 -0.00049 3.14117 3.14116 -0.00037 0.00065 -3.14110 -3.14100 0.00043 -0.00109 3.14088 3.14063 -0.00058 0.00020 -3.14143 -3.14152 0.00003 0.00037 -3.14128 -3.14130 0.00024 -3.14148 0.00006 0.00018 -3.14146 -0.00079 3.14049 3.14097 -0.00094 -0.00018 3.14144 3.14125 -0.00032 0.00098 -3.14010 -3.14102 0.00109 -3.14078 0.00079 0.00121 -3.14041 -0.00033 3.14121 3.14130 -0.00035 0.00033 -3.14133 -3.14130 0.00023 0.00004 -3.14150 -3.14150 0.00015 -3.14145 0.00005 0.00019 -3.14149 -0.00004 3.14106 -3.14131 -0.00022 -0.00013 3.14156 3.14144 -0.00006 3.14114 -0.00037 -0.00044 3.14124 -0.00013 3.14137 3.14153 -0.00016 0.00005 -0.00001 0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00002 -0.00006 0.00002 -0.00005 -0.00013 -0.00003 -0.00004 0.00001 -0.00002 -0.00003 -0.00006 -0.00006 0.00001 -0.00009 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00011 0.00003 0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00005 -0.00002 -0.00013 -0.00009 0.00006 -0.00012 0.00009 -0.00019 -0.00008 -0.00008 -0.00011 -0.00007 -0.00005 -0.00011 -0.00012 -0.00002 -0.00003 -0.00026 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00014 0.00001 -0.00001 0.00000 -0.00001 -0.00030 0.00003 -0.00017 0.00013 -0.00006 0.00005 0.00002 -0.00003 0.00006 -0.00003 0.00005 -0.00011 0.00007 -0.00006 -0.00001 0.00007 0.00006 0.00003 -0.00009 -0.00006 -0.00003 0.00008 0.00004 -0.00008 0.00004 -0.00012 -0.00007 0.00019 -0.00003 0.00008 -0.00005 0.00002 -0.00005 0.00003 -0.00004 -0.00015 0.00018 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0.00015 -0.00041 -0.00010 -0.00030 0.00001 -0.00004 -0.00023 0.00010 -0.00009 -0.00006 -0.00004 -0.00008 -0.00006 0.00018 0.00030 0.00003 0.00015 0.00010 0.00007 0.00008 0.00005 -0.00018 -0.00040 0.00060 0.00038 0.00002 0.00025 -0.00030 -0.00007 0.00013 -0.00002 0.00012 -0.00010 -0.00001 -0.00016 -0.00009 0.00002 -0.00015 0.00012 -0.00015 -0.00021 -0.00009 -0.00014 0.00002 0.00000 -0.00011 -0.00018 -0.00012 0.00000 -0.00029 -0.00001 -0.00008 0.00000 -0.00004 0.00007 -0.00002 -0.00016 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 0.00011 -0.00016 0.00005 -0.00009 0.00008 0.00001 0.00001 0.00000 -0.00001 0.00012 -0.00019 0.00008 -0.00009 0.00005 0.00004 -0.00004 0.00000 0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00037 0.00038 -0.00031 -0.00003 0.00034 -0.00003 0.00002 0.00001 0.00002 -0.00014 0.00012 0.00003 -0.00012 0.00009 -0.00004 0.00004 0.00000 0.00004 -0.00006 0.00002 0.00004 -0.00001 -0.00003 -0.00016 -0.00004 0.00021 -0.00002 0.00006 -0.00004 0.00014 0.00022 -0.00024 -0.00030 -0.00020 -0.00026 -0.00045 -0.00030 -0.00041 -0.00025 0.00051 0.00047 0.00047 0.00042 -0.00065 -0.00048 -0.00061 -0.00044 0.00131 0.00092 0.00115 0.00076 -0.00013 -0.00010 0.00003 0.00006 -0.00031 -0.00033 -0.00026 -0.00028 -0.00019 -0.00012 -0.00024 -0.00017 0.00082 0.00114 0.00064 0.00097 0.00014 0.00017 0.00031 0.00035 -0.00117 -0.00179 -0.00076 -0.00139 -0.00107 -0.00116 -0.00147 -0.00156 0.00034 0.00043 0.00031 0.00040 -0.00053 -0.00036 -0.00050 -0.00033 -0.00011 -0.00020 -0.00010 -0.00019 -0.00011 -0.00008 -0.00017 -0.00014 0.00011 0.00072 -0.00022 0.00039 0.00016 0.00013 0.00012 0.00010 0.00063 0.00042 0.00071 0.00051 0.00015 0.00036 -0.00002 0.00019 2.64160 1.86865 2.45272 2.45072 2.79836 2.72542 2.75251 2.72796 2.73138 2.71813 2.73444 2.72062 2.72362 2.68826 2.72364 2.70681 2.71370 2.69111 2.61918 2.05615 2.67998 2.07173 2.61473 2.06988 2.07576 2.63836 2.06921 2.67113 2.64811 2.07022 2.06380 2.06592 1.96123 2.12893 2.05691 2.09735 2.10075 2.07662 2.10581 2.10028 2.09284 2.09007 2.05851 2.03815 2.18653 2.08709 2.08737 2.10873 2.07586 2.06817 2.13915 2.07030 2.08444 2.12844 2.11209 2.06818 2.10291 2.15727 2.00003 2.12588 2.13187 2.06733 2.08398 2.11508 2.06657 2.10154 2.11144 2.10929 2.06245 2.10334 2.08510 2.09474 2.15444 2.01219 2.11656 2.11461 2.07933 2.08924 2.10582 2.05817 2.11919 2.09252 2.06530 2.12536 -0.00162 3.14008 -3.14157 0.00002 0.00012 -3.14148 3.14148 -0.00009 -0.00012 3.14150 0.00003 -3.14155 -3.14156 0.00005 0.00000 -3.14159 3.14158 0.00000 0.00022 -3.14138 -3.14140 0.00018 0.00007 -3.14153 -3.14150 0.00009 0.00005 3.14158 -3.14156 -0.00003 3.14152 -0.00007 -0.00005 3.14155 0.00003 -3.14155 -3.14157 0.00003 -0.00004 -3.14157 3.14156 0.00003 -0.00019 3.14129 3.14141 -0.00030 3.14133 -0.00037 -0.00027 3.14121 0.00001 -3.14155 -3.14158 0.00005 -0.00020 3.14150 3.14139 -0.00010 -0.00007 3.14148 3.14158 -0.00004 -3.14156 -0.00003 0.00003 3.14155 0.00007 -3.14141 -3.14153 0.00017 0.00003 -3.14150 3.14156 0.00004 -3.14142 0.00005 0.00027 -3.14144 0.00001 -3.14145 3.14151 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000026 0.005837 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.063884e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 20 17 29 4 4 12 6 7 8 9 10 11 12 14 16 15 17 13 18 13 21 19 22 15 23 24 19 25 20 20 26 27 28 1.3978 0.9889 1.2979 1.2969 1.4808 1.4423 1.4566 1.4436 1.4455 1.4383 1.4471 1.4398 1.4413 1.4226 1.4413 1.4324 1.4361 1.4242 1.3861 1.0881 1.4183 1.0963 1.3837 1.0953 1.0985 1.3961 1.095 1.4136 1.4013 1.0955 1.0921 1.0932 -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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 17 2 2 3 6 6 7 5 5 9 5 5 11 5 5 14 6 6 15 6 6 13 7 7 13 4 4 7 10 10 11 8 8 15 9 9 14 8 8 19 1 1 9 10 10 20 12 12 16 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 3 12 12 7 8 8 9 10 10 11 12 12 14 16 16 15 17 17 13 18 18 13 21 21 7 19 19 11 22 22 15 23 23 14 24 24 19 25 25 9 20 20 20 26 26 16 27 27 18 28 28 112.3769 121.9722 117.8617 120.1661 120.3692 118.9773 120.6535 120.3364 119.9108 119.7528 117.937 116.7884 125.2746 119.5867 119.5944 120.8189 118.9404 118.4972 122.5624 118.6192 119.4317 121.949 121.0146 118.5194 120.466 123.6204 114.5951 121.7845 122.1492 118.4483 119.4026 121.1838 118.4132 120.4029 120.9754 120.8603 118.1643 120.515 119.4652 120.0198 123.4385 115.293 121.2685 121.1558 119.1379 119.7062 120.6642 117.927 121.4088 119.8938 118.3295 121.7767 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 29 29 2 2 3 3 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 5 5 16 16 5 5 14 14 6 6 17 17 6 6 15 15 6 6 18 18 6 6 13 13 7 7 21 21 4 4 7 7 8 8 23 23 8 8 25 25 1 1 9 9 10 10 26 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 17 17 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 9 20 7 19 7 19 9 10 9 10 11 12 11 12 14 16 14 16 15 17 15 17 13 18 13 18 13 21 13 21 4 19 4 19 15 23 15 23 19 25 19 25 14 24 14 24 1 20 1 20 11 22 11 22 20 26 20 26 10 22 10 22 16 27 16 27 9 24 9 24 12 27 12 27 18 28 18 28 17 28 17 -0.1005 179.9006 -179.9846 0.0184 0.0187 -179.9783 180.0195 0.012 0.0164 180.0089 -0.028 -180.0242 -180.0248 -0.021 0.0373 -179.972 180.0342 0.0249 -0.0626 -180.0406 -180.0552 -0.0332 0.0113 -179.9906 -179.9961 0.002 0.0211 180.0181 -179.983 0.014 180.0065 0.0033 0.0106 180.0074 -0.0453 -180.0631 -180.0358 -0.0537 -0.0103 -180.009 179.9803 -0.0184 0.0559 180.0853 180.033 0.0624 180.0463 0.0451 0.0691 180.068 -0.0188 -180.0221 -180.0169 -0.0201 0.019 180.0151 180.017 0.0132 0.0023 180.0055 180.0053 0.0085 -179.9919 0.0028 0.0111 180.0057 -0.0021 -180.0308 -179.984 -0.0126 -0.0076 -180.002 179.9912 -0.0033 -180.0261 -0.0212 -0.0251 -180.0202 -0.0077 -180.0128 179.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 254.17609999999985 AuxInfo=1/0/N:13,14,16,18,11,15,19,20,8,10,7,9,12,17,5,6,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s6;s6;s7;s4s7;s10s11;s8;s9s14;s8;s1s9;s10;s12s16;s17s18;s11;s13;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.602381 0.000000 8.788209 2.195211 0.000000 8.583156 1.251771 1.251852 0.000000 4.865736 4.736662 4.186578 3.754936 0.000000 3.692175 6.012478 5.100311 4.926977 1.416924 0.000000 6.122267 3.594022 2.775351 2.475519 1.414356 2.451859 0.000000 5.088638 4.927034 4.989049 4.233500 1.414497 2.451894 2.450149 0.000000 2.414479 7.188415 6.468605 6.184741 2.451867 1.414413 3.743869 2.830804 0.000000 4.173459 6.349391 4.965373 5.143619 2.451812 1.414397 2.830804 3.743903 2.450149 0.000000 6.401203 4.142545 2.536825 2.892532 2.428906 2.806846 1.401346 3.723765 4.221258 2.432384 0.000000 7.296533 2.305932 2.305944 1.426049 2.430926 3.727576 1.402508 2.808629 4.882787 4.233246 2.445959 0.000000 5.574853 5.538427 3.846671 4.288761 2.806768 2.428985 2.432334 4.221263 3.723788 1.401397 1.396257 3.721753 0.000000 4.242543 6.299398 6.365127 5.634894 2.429075 2.806867 3.723788 1.401397 2.432334 4.221263 4.857937 4.209928 5.054616 0.000000 2.846524 7.293549 6.991150 6.463645 2.806903 2.428997 4.221258 2.432384 1.401346 3.723765 5.054605 5.058870 4.857937 1.396257 0.000000 6.465955 4.064579 4.719129 3.696833 2.430883 3.727484 2.808504 1.402421 4.233157 4.882690 4.209751 2.416644 5.058719 2.446010 3.721766 0.000000 1.365543 8.430011 7.484636 7.357824 3.727576 2.430926 4.882779 4.233289 1.402552 2.808573 5.058834 6.131947 4.209871 3.721823 2.446042 5.635576 0.000000 3.646201 7.737096 6.250393 6.519611 3.727626 2.431022 4.233333 4.882911 2.808711 1.402595 3.721887 5.635709 2.446094 5.058941 4.209959 6.131943 2.416692 0.000000 7.442246 2.670744 3.545629 2.408116 2.804144 4.221068 2.428778 2.428786 5.077973 5.077982 3.717626 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3.799335 1.439800 2.841852 4.971424 4.333677 2.563883 0.000000 5.673289 5.769006 4.121284 4.480315 2.845408 2.471803 2.466210 4.288896 3.796503 1.436087 1.386071 3.813391 0.000000 4.361529 6.387248 6.580896 5.758188 2.493168 2.853966 3.831436 1.441324 2.458600 4.292190 4.980719 4.283171 5.146460 0.000000 2.978741 7.405167 7.239158 6.606790 2.871421 2.486537 4.328015 2.461166 1.441278 3.802717 5.171116 5.135673 4.958187 1.383699 0.000000 6.619381 4.076306 4.842287 3.746130 2.477140 3.786481 2.888836 1.422639 4.294405 4.970500 4.334565 2.445532 5.151098 2.490452 3.757553 0.000000 1.397804 8.625221 7.786456 7.557345 3.799050 2.473209 4.988265 4.303817 1.432380 2.842665 5.141086 6.244040 4.278627 3.779038 2.520169 5.726450 0.000000 3.672003 7.984037 6.572108 6.744610 3.790425 2.471859 4.320123 4.958071 2.855485 1.424166 3.773949 5.757458 2.501024 5.134569 4.296585 6.234463 2.436479 0.000000 7.598763 2.681465 3.636833 2.439848 2.844940 4.286848 2.497192 2.447465 5.149489 5.176976 3.851456 1.418334 4.961772 3.767361 4.908445 1.396124 6.544038 6.561104 0.000000 2.374970 8.900755 7.714884 7.723007 4.298694 2.856428 5.182395 5.162355 2.480295 2.461091 4.931252 6.571153 3.782629 4.938835 3.811181 6.552338 1.413584 1.401318 7.143206 0.000000 7.591832 4.046109 2.055985 2.773525 3.471002 3.952031 2.186655 4.698731 5.397430 3.455277 1.088067 2.806652 2.152769 5.952212 6.232658 4.976503 6.201068 4.652065 4.215867 5.896215 0.000000 6.262873 6.438177 4.530666 5.141481 3.941706 3.459099 3.456559 5.385160 4.672644 2.182713 2.148289 4.707171 1.096315 6.212766 5.929906 6.223473 4.905730 2.722952 5.944989 4.119291 2.476038 0.000000 5.030204 6.776481 7.284006 6.331556 3.475593 3.949176 4.702562 2.186223 3.454808 5.387448 5.950686 4.901862 6.211525 1.095332 2.156017 2.703741 4.672736 6.205637 4.095169 5.919617 6.872116 7.286777 0.000000 2.692010 8.427506 8.333729 7.674902 3.969581 3.491057 5.426090 3.443966 2.215424 4.703659 6.247835 6.197939 5.949612 2.134500 1.098467 4.623895 2.788218 4.961101 5.866667 4.195327 7.316472 6.872886 2.456615 0.000000 7.062331 4.691496 5.781207 4.602669 3.468302 4.664156 3.983822 2.180695 4.923129 5.939032 5.429464 3.437326 6.217508 2.714631 4.093875 1.094989 6.339434 7.135594 2.162826 7.309234 6.057760 7.297641 2.465553 4.766566 0.000000 4.538934 8.474610 6.830693 7.195557 4.669043 3.461353 4.949716 5.931089 3.951005 2.178940 4.112224 6.380582 2.730085 6.203839 5.392087 7.143768 3.428603 1.095520 7.329275 2.164573 4.805828 2.492132 7.282414 6.041579 8.092005 0.000000 8.648950 2.251856 3.870354 2.574581 3.936604 5.378714 3.466609 3.446597 6.219206 6.237626 4.718339 2.157622 5.922468 4.662279 5.887179 2.175108 7.623139 7.633197 1.092121 8.235126 4.900200 6.854895 4.808593 6.792332 2.513145 8.373075 0.000000 2.547486 9.970572 8.710725 8.777410 5.391644 3.949329 6.253871 6.222283 3.455652 3.461130 5.912749 7.653192 4.681996 5.896105 4.676800 7.622941 2.158730 2.184582 8.235873 1.093246 6.828614 4.839411 6.824718 4.874919 8.349592 2.520019 9.327871 0.000000 0.988855 9.797794 9.316946 8.878951 5.017196 4.006702 6.403129 4.965818 2.578903 4.748365 6.855093 7.453149 6.167009 3.890753 2.542087 6.297599 1.996023 4.423022 7.403900 3.234621 7.940308 6.872836 4.387860 1.942965 6.599889 5.370811 8.410357 3.526114 0.000000 0.7727739 0.2365773 0.1811270 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8564 LenP2D= 28838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.61D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.942704445738 -894.070227430077 -0.127522984340 -894.208628166147 -0.138400736070 -892.316458367969 1.892169798178 -894.063839945087 -1.747381577118 -894.227878210842 -0.164038265755 -894.273799713488 -0.045921502646 -894.316147264786 -0.042347551298 -894.321905040311 -0.005757775526 -894.322515073081 -0.000610032770 -894.322596795530 -0.000081722448 -894.322611031493 -0.000014235964 -894.322840111805 -0.000229080312 -894.322839455239 0.000000656566 -894.322840291287 -0.000000836048 -894.322840374498 -0.000000083211 -894.322840556637 -0.000000182139 -894.322840570162 -0.000000013525 -894.322840570811 -0.000000000649 -894.322840570994 -0.000000000183 -894.322840571002 -0.000000000007 -894.322840571 21 8.917825310431e+02 -4.962014255968e+03 1.737981832799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36260467e+00 1.10232848e+00 -2.90907362e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025386027 -0.004316172 0.002543987 0.049657574 0.031935220 -0.000008087 0.012469341 -0.054798026 -0.000007706 -0.014863825 0.008624297 0.000039881 -0.007234204 -0.002758693 -0.000265525 0.005451606 0.001299735 -0.000185976 0.015329350 -0.009892680 0.000048562 0.008754467 0.002973418 0.000044171 -0.000430019 -0.003677585 -0.000540880 -0.010194476 -0.005821786 0.000074605 -0.038963853 -0.054753410 -0.000051312 -0.003300627 0.019153405 0.000044472 0.020729697 0.003564504 -0.000121532 -0.034424739 0.009674789 -0.000611779 0.018862857 0.031865562 0.000326630 0.012583560 0.004916409 0.000024436 0.000787093 -0.011890112 -0.001750242 -0.011547036 -0.003557114 0.001139815 0.001933279 0.022922773 -0.000041717 -0.007895013 -0.013315260 0.002984907 0.014775202 0.010456689 0.000022372 -0.001732985 -0.004307187 0.000015837 0.002670166 0.004539504 0.000121368 -0.006985786 0.003026341 0.001167877 -0.001487261 0.004737030 0.000008419 0.001550610 -0.005069070 -0.000269816 0.006363561 -0.005220633 0.000008058 -0.005782735 0.001369673 -0.000375707 -0.001689777 0.018318382 -0.004385119 0.054798026 0.014566439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.354433239019 -894.354442096905 -0.000008857886 -894.354440891819 0.000001205086 -894.354442145869 -0.000001254049 -894.354442185370 -0.000000039501 -894.354442190978 -0.000000005608 -894.354442192114 -0.000000001136 -894.354442192146 -0.000000000032 -894.354442192154 -0.000000000007 -894.354442192 9 8.901644134303e+02 -4.897934801941e+03 1.706927945143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823272 -18.786867 -18.785163 -14.199634 -9.999301 -9.973794 -9.954118 -9.948503 -9.948175 -9.947920 -9.945534 -9.945134 -9.936464 -9.935935 -9.934586 -9.932410 -9.930111 -9.929368 -9.926793 -9.915907 -1.094655 -1.002822 -0.937238 -0.839876 -0.805235 -0.783041 -0.757732 -0.733848 -0.706650 -0.695591 -0.682907 -0.642061 -0.604386 -0.590083 -0.586626 -0.561385 -0.529705 -0.515991 -0.494736 -0.488374 -0.472559 -0.470836 -0.456161 -0.439724 -0.428663 -0.422876 -0.418573 -0.409112 -0.401350 -0.392181 -0.382923 -0.376212 -0.371083 -0.363597 -0.356922 -0.339694 -0.335552 -0.321501 -0.319698 -0.310214 -0.285092 -0.263722 -0.256145 -0.253366 -0.245286 -0.234948 -0.223261 -0.200016 -0.135924 -0.093133 -0.075849 -0.063983 -0.035987 -0.004489 0.000672 0.037767 0.062687 0.073064 0.080366 0.093099 0.099839 0.103729 0.122401 0.126342 0.138499 0.146697 0.147111 0.155442 0.162295 0.167659 0.180280 0.187998 0.198588 0.209072 0.220242 0.223589 0.228196 0.232411 0.233104 0.237537 0.254319 0.258207 0.264746 0.265117 0.292383 0.297818 0.298935 0.300255 0.303306 0.308627 0.314492 0.319618 0.324362 0.330195 0.331552 0.338725 0.352747 0.355583 0.360822 0.362238 0.366104 0.370455 0.375056 0.384426 0.392797 0.398846 0.400210 0.413221 0.420636 0.420946 0.437851 0.438826 0.444086 0.472426 0.489499 0.489971 0.494210 0.509193 0.511283 0.533720 0.534160 0.549975 0.565571 0.572356 0.586671 0.588425 0.600240 0.613528 0.630521 0.633075 0.642148 0.660352 0.667152 0.676040 0.689129 0.699278 0.706772 0.717155 0.725289 0.734735 0.745025 0.793685 0.812330 0.820260 0.861600 0.870526 0.887829 0.903761 0.924281 0.938764 0.940734 0.954532 0.962722 0.987523 0.991298 0.995142 1.019617 1.034432 1.051544 1.086119 1.110001 1.129777 1.153515 1.172921 1.192579 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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0.91353 0.94570 0.76682 0.09408 0.19232 0.25116 1.17445 0.81385 0.77166 0.36042 0.81345 0.91487 0.79688 0.01867 0.09318 0.20311 1.17439 0.81397 0.75387 0.56710 0.91824 0.94907 0.74055 0.09913 0.19367 0.24107 1.17437 0.81397 0.75312 0.59692 0.97540 0.90961 0.73409 0.15498 0.11424 0.21649 1.17433 0.81407 0.74862 0.56327 0.95419 0.90046 0.78059 0.13700 0.06231 0.24364 0.50635 0.18326 0.51490 0.23851 0.51514 0.23493 0.51771 0.29244 0.51468 0.23338 0.51462 0.23188 0.50582 0.20402 0.51013 0.23040 0.48324 0.15143 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 27 28 29 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.399644 -0.219925 -0.227329 0.018472 0.049241 0.018216 0.297525 0.508188 0.397563 0.517251 -0.433767 0.204921 -0.490393 -0.534024 -0.414160 -0.476057 0.039469 -0.451055 -0.443206 -0.378474 0.310390 0.246597 0.249931 0.189841 0.251946 0.253505 0.290169 0.259474 0.365336 0.00000 -2.52541078e+00 1.17567504e+00 -2.63504425e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4190 2.9883 -0.0670 7.0808 -137.5954 -93.4413 -118.2443 3.7090 -0.1269 -0.1469 -21.1683 22.9857 -1.8173 3.7090 -0.1269 -0.1469 -156.1594 17.1067 4.2949 -42.9061 51.9516 -0.1826 11.4357 -1.9919 0.5971 0.7023 -6197.0570 -1600.0417 -125.0562 32.7676 -28.2489 23.8267 2.9783 -22.1737 5.4146 -1035.9863 -907.5500 -367.0479 0.7742 -5.5825 -16.8884 0 -894.3544422 9.406E-9 3.747E-5 -15.7381486,17.0892818,-1.3511332,2.7575258,-0.0943804,-0.10925 C01 [X(C16H9N1O3)] -2.5254108 1.175675 -0.0263504 @ -0.000058511 0.000020713 0.000031344 0.000015200 0.000053584 -0.000001366 -0.000039875 0.000060782 0.000002568 -0.000041603 -0.000126094 -0.000003815 -0.000013570 0.000008755 -0.000001244 0.000005008 0.000063482 -0.000012429 0.000073246 -0.000042141 0.000000128 0.000035398 0.000021761 -0.000003912 0.000010222 -0.000041013 0.000018674 -0.000020336 -0.000059950 -0.000001843 -0.000073260 -0.000034942 -0.000002176 -0.000111943 0.000111882 0.000001700 0.000021254 0.000047287 0.000010991 -0.000028320 -0.000035755 0.000008041 0.000044888 0.000025988 -0.000001212 -0.000063654 -0.000012851 0.000006889 0.000080004 -0.000058605 0.000019398 0.000051042 0.000028794 0.000004535 0.000045656 -0.000066198 0.000000604 -0.000012541 0.000044253 -0.000018370 0.000042173 0.000040320 -0.000002973 -0.000002792 0.000004040 -0.000008165 0.000016282 -0.000003306 -0.000011532 0.000003694 -0.000016171 -0.000021249 -0.000001239 -0.000005482 0.000001136 0.000001815 0.000005031 -0.000002926 0.000008991 -0.000019513 0.000002631 0.000008124 -0.000000315 -0.000002670 0.000004646 -0.000014337 -0.000012755 254.17609999999985 AuxInfo=1/0/N:13,14,16,18,11,15,19,20,8,10,7,9,12,17,5,6,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s6;s6;s7;s4s7;s10s11;s8;s9s14;s8;s1s9;s10;s12s16;s17s18;s11;s13;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000104988 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:13,14,16,18,11,15,19,20,8,10,7,9,12,17,5,6,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s6;s6;s7;s4s7;s10s11;s8;s9s14;s8;s1s9;s10;s12s16;s17s18;s11;s13;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23956.inp" -scrdir="/scratch/" chk=000104988-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104988 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000112 0.000037 0.004588 0.001110 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.049045e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.4879999535 218 516 218 68 68 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 29 29 29 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 0 0 0 254.17609999999985 AuxInfo=1/0/N:13,14,16,18,11,15,19,20,8,10,7,9,12,17,5,6,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s6;s6;s7;s4s7;s10s11;s8;s9s14;s8;s1s9;s10;s12s16;s17s18;s11;s13;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.839009 0.000000 9.131246 2.269139 0.000000 8.828256 1.297861 1.296918 0.000000 4.994783 4.845465 4.377059 3.862959 0.000000 3.781946 6.172944 5.352705 5.084774 1.442317 0.000000 6.281325 3.718360 2.930775 2.574282 1.456613 2.515214 0.000000 5.223501 4.987286 5.157306 4.317426 1.443564 2.486270 2.519865 0.000000 2.492417 7.347112 6.740908 6.354945 2.505117 1.445461 3.838305 2.871779 0.000000 4.237267 6.569358 5.257358 5.342656 2.493574 1.438309 2.895969 3.804104 2.494304 0.000000 6.525762 4.387415 2.800009 3.095834 2.488133 2.863965 1.447080 3.819950 4.309364 2.470212 0.000000 7.461580 2.381950 2.409361 1.480834 2.466815 3.799334 1.439799 2.841852 4.971424 4.333677 2.563883 0.000000 5.673289 5.769006 4.121284 4.480315 2.845408 2.471803 2.466211 4.288896 3.796503 1.436087 1.386071 3.813391 0.000000 4.361529 6.387247 6.580896 5.758188 2.493168 2.853966 3.831436 1.441324 2.458600 4.292190 4.980719 4.283170 5.146460 0.000000 2.978741 7.405167 7.239159 6.606790 2.871422 2.486538 4.328016 2.461166 1.441279 3.802717 5.171116 5.135673 4.958188 1.383699 0.000000 6.619380 4.076306 4.842288 3.746130 2.477140 3.786481 2.888836 1.422640 4.294404 4.970500 4.334564 2.445532 5.151098 2.490452 3.757553 0.000000 1.397804 8.625220 7.786456 7.557344 3.799050 2.473209 4.988265 4.303817 1.432380 2.842666 5.141086 6.244039 4.278627 3.779038 2.520169 5.726450 0.000000 3.672003 7.984037 6.572108 6.744610 3.790425 2.471859 4.320124 4.958070 2.855485 1.424167 3.773949 5.757458 2.501024 5.134569 4.296586 6.234463 2.436479 0.000000 7.598763 2.681465 3.636834 2.439848 2.844939 4.286847 2.497192 2.447465 5.149488 5.176975 3.851456 1.418334 4.961772 3.767361 4.908445 1.396123 6.544037 6.561104 0.000000 2.374970 8.900755 7.714885 7.723007 4.298694 2.856429 5.182395 5.162354 2.480295 2.461092 4.931252 6.571153 3.782629 4.938835 3.811181 6.552338 1.413584 1.401318 7.143206 0.000000 7.591831 4.046109 2.055985 2.773525 3.471001 3.952031 2.186655 4.698730 5.397429 3.455277 1.088067 2.806652 2.152769 5.952211 6.232659 4.976503 6.201067 4.652065 4.215867 5.896215 0.000000 6.262872 6.438178 4.530666 5.141481 3.941706 3.459099 3.456560 5.385160 4.672644 2.182713 2.148289 4.707171 1.096315 6.212766 5.929906 6.223474 4.905730 2.722952 5.944990 4.119291 2.476038 0.000000 5.030204 6.776480 7.284007 6.331556 3.475593 3.949177 4.702562 2.186224 3.454809 5.387448 5.950686 4.901862 6.211526 1.095333 2.156017 2.703741 4.672737 6.205637 4.095169 5.919618 6.872115 7.286777 0.000000 2.692010 8.427506 8.333729 7.674902 3.969581 3.491058 5.426090 3.443966 2.215424 4.703659 6.247835 6.197939 5.949612 2.134500 1.098466 4.623895 2.788218 4.961101 5.866667 4.195327 7.316472 6.872886 2.456616 0.000000 7.062331 4.691496 5.781207 4.602669 3.468301 4.664155 3.983821 2.180695 4.923129 5.939032 5.429463 3.437325 6.217508 2.714630 4.093875 1.094989 6.339434 7.135594 2.162826 7.309234 6.057759 7.297641 2.465553 4.766567 0.000000 4.538934 8.474610 6.830693 7.195556 4.669043 3.461354 4.949716 5.931089 3.951005 2.178941 4.112224 6.380582 2.730085 6.203840 5.392087 7.143768 3.428603 1.095520 7.329275 2.164573 4.805828 2.492131 7.282415 6.041580 8.092005 0.000000 8.648950 2.251856 3.870355 2.574582 3.936603 5.378713 3.466609 3.446597 6.219205 6.237625 4.718339 2.157622 5.922468 4.662278 5.887179 2.175108 7.623138 7.633197 1.092121 8.235126 4.900200 6.854896 4.808592 6.792332 2.513145 8.373074 0.000000 2.547485 9.970572 8.710725 8.777409 5.391644 3.949329 6.253870 6.222282 3.455651 3.461130 5.912748 7.653191 4.681995 5.896105 4.676800 7.622941 2.158729 2.184582 8.235872 1.093246 6.828614 4.839410 6.824718 4.874919 8.349592 2.520019 9.327870 0.000000 0.988856 9.797794 9.316947 8.878951 5.017197 4.006702 6.403129 4.965818 2.578904 4.748365 6.855093 7.453150 6.167010 3.890754 2.542087 6.297599 1.996024 4.423023 7.403900 3.234621 7.940308 6.872836 4.387861 1.942965 6.599889 5.370811 8.410357 3.526114 0.000000 C16H9NO3 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 0 0 0 254.17609999999985 AuxInfo=1/0/N:13,14,16,18,11,15,19,20,8,10,7,9,12,17,5,6,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s6;s6;s7;s4s7;s10s11;s8;s9s14;s8;s1s9;s10;s12s16;s17s18;s11;s13;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7727739 0.2365773 0.1811270 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= 9591 NPrTT= 50533 LenC2= 8564 LenP2D= 28838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.61D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.967564331550 -894.086344423129 -0.118780091580 -894.213762782860 -0.127418359731 -892.188453971360 2.025308811500 -894.170776478210 -1.982322506849 -894.331710224088 -0.160933745878 -894.346271823802 -0.014561599714 -894.347627872693 -0.001356048891 -894.353788220887 -0.006160348194 -894.354277069904 -0.000488849018 -894.354294739343 -0.000017669438 -894.354300925537 -0.000006186194 -894.354442262077 -0.000141336541 -894.354442177590 0.000000084488 -894.354442474425 -0.000000296835 -894.354442580449 -0.000000106024 -894.354442646267 -0.000000065817 -894.354442657752 -0.000000011486 -894.354442658870 -0.000000001118 -894.354442659014 -0.000000000144 -894.354442659015 -0.000000000001 -894.354442659 21 8.901644022228e+02 -4.897934799473e+03 1.706927954638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184655. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.13D-14 1.11D-09 XBig12= 3.35D+03 5.26D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 6.07D+02 5.21D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 3.85D+00 2.14D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 4.96D-03 6.86D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 1.21D-06 1.31D-04. 23 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 1.26D-10 1.94D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 2.30D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 452 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.569 16.413 233.040 -0.003 -0.001 70.089 1173.182 95.428 611.571 0.009 -0.014 107.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2301S Fri Aug 4 19:11:46 2017 -18.82327 -18.78687 -18.78516 -14.19963 -9.99930 -9.97379 -9.95412 -9.94850 -9.94818 -9.94792 -9.94553 -9.94513 -9.93646 -9.93594 -9.93459 -9.93241 -9.93011 -9.92937 -9.92679 -9.91591 -1.09465 -1.00282 -0.93724 -0.83988 -0.80523 -0.78304 -0.75773 -0.73385 -0.70665 -0.69559 -0.68291 -0.64206 -0.60439 -0.59008 -0.58663 -0.56138 -0.52970 -0.51599 -0.49474 -0.48837 -0.47256 -0.47084 -0.45616 -0.43972 -0.42866 -0.42288 -0.41857 -0.40911 -0.40135 -0.39218 -0.38292 -0.37621 -0.37108 -0.36360 -0.35692 -0.33969 -0.33555 -0.32150 -0.31970 -0.31021 -0.28509 -0.26372 -0.25614 -0.25337 -0.24529 -0.23495 -0.22326 -0.20002 -0.13592 -0.09313 -0.07585 -0.06398 -0.03599 -0.00449 0.00067 0.03777 0.06269 0.07306 0.08037 0.09310 0.09984 0.10373 0.12240 0.12634 0.13850 0.14670 0.14711 0.15544 0.16230 0.16766 0.18028 0.18800 0.19859 0.20907 0.22024 0.22359 0.22820 0.23241 0.23311 0.23754 0.25432 0.25821 0.26475 0.26512 0.29238 0.29782 0.29893 0.30026 0.30331 0.30863 0.31449 0.31962 0.32436 0.33020 0.33155 0.33873 0.35275 0.35558 0.36082 0.36223 0.36610 0.37046 0.37505 0.38442 0.39280 0.39885 0.40021 0.41322 0.42064 0.42094 0.43785 0.43883 0.44408 0.47242 0.48950 0.48997 0.49421 0.50919 0.51128 0.53372 0.53416 0.54997 0.56557 0.57235 0.58667 0.58843 0.60024 0.61352 0.63052 0.63308 0.64215 0.66035 0.66715 0.67604 0.68913 0.69928 0.70677 0.71715 0.72529 0.73474 0.74502 0.79369 0.81232 0.82026 0.86160 0.87052 0.88783 0.90376 0.92428 0.93876 0.94073 0.95453 0.96272 0.98753 0.99130 0.99514 1.01962 1.03443 1.05154 1.08614 1.11001 1.12979 1.15352 1.17292 1.19258 1.20429 1.23361 1.24498 1.26862 1.30964 1.37888 1.38527 1.39494 1.43250 1.46277 1.59101 1.70179 1.78249 22.20158 22.46209 22.48905 22.50646 22.56223 22.58368 22.59668 22.62124 22.66843 22.67568 22.70059 22.73698 22.75002 22.75756 22.76795 22.79883 31.35724 41.46842 41.49061 41.57347 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 27 28 29 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.399646 -0.219923 -0.227330 0.018471 0.049219 0.018215 0.297598 0.508175 0.397569 0.517217 -0.433781 0.204921 -0.490398 -0.534018 -0.414143 -0.476054 0.039470 -0.451053 -0.443225 -0.378478 0.310388 0.246598 0.249931 0.189841 0.251946 0.253505 0.290173 0.259475 0.365336 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.034310 -0.219923 -0.227330 0.018471 0.049219 0.018215 0.297598 0.508175 0.397569 0.517217 -0.123394 0.204921 -0.243800 -0.284087 -0.224302 -0.224108 0.039470 -0.197548 -0.153052 -0.119003 0.00000 -2.53744089e+00 1.14978231e+00 2.08921585e-03 3.82569031e+02 1.64125092e+01 2.33039995e+02 -3.00642610e-03 -8.51636272e-04 7.00893286e+01 -9.4696 0.0003 0.0004 0.0009 4.4576 7.7075 13.2306 50.9233 101.2522 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 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|A|A|A|A|A|A|A|A|A 12.9426 50.9134 101.2510 113.9619 198.4162 201.2192 240.7351 265.7044 267.8319 322.1313 330.2938 337.0265 358.5355 425.1937 437.1309 437.1625 488.3629 501.8274 508.3864 510.7069 545.1070 549.2269 585.7967 610.1269 623.4996 683.9692 687.0599 694.4803 703.0085 727.5073 758.8824 776.5399 805.3907 811.2913 818.7885 827.2969 867.0072 878.0207 944.7955 963.9307 969.0872 970.1652 995.4719 1010.6771 1079.3426 1112.0675 1135.4256 1156.7376 1159.2004 1176.8389 1182.7580 1187.7910 1205.4738 1249.1150 1257.7456 1301.7816 1320.3762 1345.1417 1383.5970 1386.9320 1395.9836 1413.4355 1435.6957 1442.3434 1473.8104 1499.6962 1505.4775 1548.2496 1595.0830 1606.4986 1612.6610 1627.4694 3097.5627 3134.1536 3141.8549 3144.3514 3147.4937 3178.1042 3188.0002 3220.5702 3585.6944 14.2100 7.9912 4.7571 4.0887 9.5576 4.1901 3.9079 4.4990 8.0583 4.1487 9.3466 1.3820 7.6340 7.1071 6.0111 4.1752 5.0847 4.6561 3.5690 5.8004 6.1864 3.1196 5.7207 5.2722 7.6653 4.6889 7.1955 5.0580 6.6308 2.7143 5.8897 8.1314 1.4824 5.6806 3.6408 1.7093 1.6397 1.5486 6.1117 1.3693 1.3936 4.4898 1.3537 1.3455 2.5229 2.7406 1.6507 1.7496 1.7922 1.7076 2.6837 1.9373 1.5272 1.6409 2.0536 2.1568 4.0128 4.4860 3.9580 2.8480 3.5441 6.7575 2.4839 3.9881 4.7991 6.3101 3.8840 5.6629 6.3280 7.1891 7.0883 7.1950 1.0876 1.0914 1.0899 1.0925 1.0937 1.0956 1.0939 1.0928 1.0655 0.0014 0.0122 0.0287 0.0313 0.2217 0.1000 0.1334 0.1871 0.3406 0.2536 0.6008 0.0925 0.5782 0.7570 0.6768 0.4701 0.7145 0.6908 0.5435 0.8914 1.0831 0.5544 1.1566 1.1563 1.7557 1.2924 2.0012 1.4373 1.9308 0.8464 1.9984 2.8890 0.5665 2.2029 1.4381 0.6893 0.7262 0.7034 3.2143 0.7496 0.7711 2.4898 0.7904 0.8098 1.7317 1.9969 1.2538 1.3793 1.4189 1.3933 2.2120 1.6104 1.3076 1.5084 1.9140 2.1535 4.1219 4.7824 4.4642 3.2278 4.0692 7.9540 3.0165 4.8883 6.1418 8.3617 5.1866 7.9979 9.4859 10.9317 10.8613 11.2281 6.1483 6.3165 6.3387 6.3639 6.3838 6.5199 6.5505 6.6784 8.0714 0.0044 0.9104 3.2116 1.2537 1.7610 1.3199 0.9682 0.6167 3.5048 18.5903 0.2006 119.7501 5.9672 0.8686 4.1562 1.9030 6.8888 4.9072 0.7423 0.2592 25.4106 0.2523 6.2105 5.5668 0.5703 0.1441 0.0729 13.4799 21.6385 16.8428 2.9839 6.5273 4.4024 1.5207 0.0567 2.7978 75.6989 84.0740 37.4632 5.4235 1.4193 1.3056 0.1563 0.3361 48.9685 22.0069 417.9040 34.8103 188.8054 7.4046 346.0112 244.4521 51.2861 16.3221 7.6017 35.0131 25.7880 32.3397 1.1839 77.1069 50.4143 26.5335 13.5849 0.1762 4.8966 2.2602 131.6568 21.8472 8.8675 47.4366 81.9775 111.8920 16.8893 9.5718 9.6720 2.6773 22.5481 9.1258 3.6270 9.0282 57.4915 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.64 0.00 0.00 -0.65 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