Gaussian 09 GINC-KIMIK2034 CBGUSER 000267941 EM64L-G09RevD.01 2-Mar-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 240.17269999999985 0 1 AuxInfo=1/0/N:12,15,18,10,11,16,17,7,8,13,14,6,5,9,19,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s3;s7;s8;s6;s9;s9;s10s11;s13;s14;s16s17;s1s2s3;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24815.inp" -scrdir="/scratch/" chk=000267941.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267941 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 4 19 19 9 19 30 6 6 7 8 12 10 20 11 21 13 14 15 22 15 23 24 25 26 16 27 17 28 29 18 31 18 32 33 1.41 1.4268 1.2 1.4329 1.4008 1.0243 1.3037 1.4897 1.4038 1.403 1.4952 1.3966 1.0885 1.398 1.0922 1.41 1.4049 1.3996 1.0889 1.398 1.0894 1.0993 1.1026 1.0999 1.3954 1.0865 1.3957 1.0945 1.089 1.3987 1.09 1.3987 1.0906 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 4 9 9 19 1 6 6 7 4 4 5 5 5 10 5 5 11 3 3 13 7 7 15 8 8 15 6 6 6 24 24 25 9 9 16 9 9 17 10 10 11 13 13 18 14 14 18 16 16 17 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 30 30 6 7 8 8 5 12 12 10 20 20 11 21 21 13 14 14 15 22 22 15 23 23 24 25 26 25 26 26 16 27 27 17 28 28 11 29 29 18 31 31 18 32 32 17 33 33 2 3 3 109.7405 124.6735 117.3732 117.9091 112.7851 119.7627 120.0592 120.1772 115.9458 126.5323 117.5211 119.7018 120.2727 120.0241 119.7177 119.981 120.2986 117.1662 122.0815 120.7514 120.1973 119.8554 119.9472 120.1729 119.7363 120.0901 111.9456 111.4769 111.1488 107.4821 107.6099 106.9316 119.063 121.0421 119.8947 119.0649 120.7506 120.1841 120.0305 119.9522 120.0169 120.6274 119.4868 119.8858 120.7339 119.341 119.9251 119.7593 120.1146 120.1261 125.4644 104.3923 130.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 19 19 30 30 9 9 30 30 1 1 7 7 8 8 6 6 8 8 6 6 7 7 4 4 4 5 5 5 5 5 20 20 5 5 21 21 3 3 14 14 3 3 13 13 7 7 22 22 8 8 23 23 9 9 27 27 9 9 28 28 13 13 31 31 14 14 32 32 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 19 19 9 9 9 9 19 19 19 19 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 2 3 13 14 13 14 1 2 1 2 5 12 4 12 4 12 10 20 10 20 11 21 11 21 24 25 26 24 25 26 15 22 15 22 15 23 15 23 16 27 16 27 17 28 17 28 11 29 11 29 10 29 10 29 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 154.5722 -31.7685 151.8501 -176.4799 3.8621 1.0421 -178.616 170.3316 -5.8193 -7.1782 176.671 177.4637 -2.1776 -129.9479 49.7271 50.3959 -129.9291 -179.2329 1.187 0.4229 -179.1572 179.075 -1.5134 -0.5798 178.8319 -145.6499 -25.2143 93.9795 34.7139 155.1494 -85.6568 0.0096 -179.8391 179.5907 -0.2579 0.3047 -179.9924 -179.105 0.5978 -179.6216 0.2517 0.0412 179.9145 179.6643 -0.0848 0.0183 -179.7308 -0.284 179.9293 179.5645 -0.2222 0.1258 179.9123 -179.576 0.2106 -0.098 179.9173 -179.9728 0.0425 -0.0221 -179.9581 179.7285 -0.2075 0.095 -179.9673 -179.9205 0.0173 -0.0338 -179.9716 179.9018 -0.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8280 LenP2D= 26507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.39D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00350 0.00569 0.01225 0.01288 0.01464 0.01610 0.01680 0.01751 0.01821 0.02006 0.02053 0.02064 0.02083 0.02093 0.02104 0.02105 0.02106 0.02111 0.02114 0.02117 0.02120 0.02127 0.02128 0.02133 0.02159 0.03551 0.06560 0.07187 0.07566 0.15038 0.15775 0.15919 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16029 0.16056 0.16104 0.16119 0.20168 0.21969 0.21996 0.22004 0.22021 0.23276 0.23396 0.23914 0.24620 0.24914 0.25339 0.26969 0.28340 0.30479 0.32533 0.33207 0.33522 0.33730 0.33737 0.34485 0.34577 0.34751 0.34827 0.34871 0.34902 0.34936 0.35003 0.35100 0.35175 0.35273 0.41059 0.41308 0.41420 0.41689 0.42066 0.43449 0.43769 0.44581 0.45028 0.45300 0.45586 0.45735 0.45976 0.46297 0.47797 0.49937 0.52317 0.71623 0.99481 RFO step: Lambda=-2.28918356D-08. 1 2 0.00093182 0.00000048 0.00000028 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 R27 R28 R29 R30 R31 R32 R33 R34 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 A53 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 2.78072 2.73397 2.34715 2.68956 2.61820 1.93194 2.50058 2.82408 2.68598 2.69468 2.86182 2.66934 2.06885 2.65935 2.06740 2.68512 2.68312 2.66883 2.07047 2.67786 2.07035 2.08871 2.07552 2.08854 2.66323 2.07456 2.66757 2.06332 2.07048 2.67298 2.07031 2.67144 2.07075 2.06924 1.94080 2.22449 2.04491 2.01377 1.93632 2.10383 2.10846 2.07089 1.99602 2.19460 2.09257 2.10607 2.10060 2.07652 2.10294 2.07157 2.10867 2.04622 2.14462 2.09235 2.09844 2.08899 2.09576 2.10201 2.08779 2.09338 1.92681 1.93982 1.92636 1.89669 1.87546 1.89714 2.09760 2.09287 2.09271 2.07955 2.09079 2.11285 2.08602 2.09840 2.09877 2.09963 2.08506 2.09850 2.11671 2.07480 2.09167 2.08053 2.10037 2.10228 2.20236 1.83010 2.25072 -3.12543 0.02859 -3.11606 3.13929 -0.00205 0.00022 -3.14112 -3.12985 0.00858 0.00926 -3.13550 -3.13804 0.00359 3.13834 -0.00328 -0.00301 3.13855 -3.14139 -0.00021 -0.00004 3.14115 3.14136 -0.00055 0.00000 3.14128 -2.10004 0.00599 2.11229 1.04159 -3.13557 -1.02927 0.00010 3.14153 -3.14109 0.00035 -0.00003 3.14130 -3.14131 0.00003 -3.14115 0.00038 0.00020 -3.14146 3.14090 -0.00099 -0.00044 3.14086 -0.00013 -3.14157 -3.14156 0.00018 0.00010 3.14154 -3.14124 0.00021 0.00014 -3.14153 -3.14139 0.00013 0.00034 -3.14145 -3.14095 0.00044 -0.00024 3.14153 3.14143 0.00001 0.00000 3.14142 -3.14139 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-0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00007 0.00001 0.00000 -0.00004 0.00004 0.00004 -0.00003 -0.00001 -0.00002 -0.00005 0.00008 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00016 0.00004 0.00012 -0.00013 -0.00097 -0.00090 0.00071 0.00081 0.00041 0.00051 -0.00060 -0.00054 -0.00030 -0.00024 -0.00020 -0.00039 -0.00083 -0.00064 -0.00087 -0.00068 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00051 0.00047 0.00047 0.00030 0.00026 0.00026 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00011 0.00014 0.00002 0.00005 -0.00009 -0.00014 0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00005 0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 2.78052 2.73407 2.34723 2.68957 2.61810 1.93195 2.50055 2.82405 2.68599 2.69465 2.86186 2.66932 2.06886 2.65937 2.06740 2.68511 2.68312 2.66884 2.07047 2.67783 2.07034 2.08871 2.07554 2.08853 2.66321 2.07456 2.66757 2.06332 2.07048 2.67298 2.07030 2.67143 2.07075 2.06924 1.94080 2.22454 2.04494 2.01370 1.93633 2.10383 2.10843 2.07093 1.99605 2.19457 2.09256 2.10605 2.10054 2.07660 2.10292 2.07155 2.10872 2.04622 2.14461 2.09235 2.09843 2.08900 2.09575 2.10200 2.08782 2.09337 1.92680 1.93977 1.92638 1.89669 1.87549 1.89716 2.09761 2.09285 2.09273 2.07954 2.09079 2.11285 2.08605 2.09838 2.09876 2.09963 2.08505 2.09850 2.11671 2.07479 2.09168 2.08053 2.10037 2.10228 2.20220 1.83014 2.25084 -3.12556 0.02762 -3.11697 3.14000 -0.00124 0.00063 -3.14061 -3.13045 0.00804 0.00896 -3.13574 -3.13824 0.00319 3.13751 -0.00392 -0.00388 3.13787 -3.14139 -0.00022 0.00000 3.14118 3.14136 -0.00055 -0.00004 3.14124 -2.09953 0.00646 2.11276 1.04189 -3.13530 -1.02901 0.00008 3.14154 -3.14110 0.00036 -0.00001 3.14127 -3.14127 0.00000 -3.14104 0.00052 0.00022 -3.14141 3.14081 -0.00113 -0.00043 3.14082 -0.00012 -3.14154 -3.14159 0.00018 0.00009 3.14151 -3.14119 0.00023 0.00012 -3.14154 -3.14144 0.00009 0.00030 -3.14146 -3.14094 0.00049 -0.00025 3.14152 3.14142 0.00000 0.00004 3.14145 -3.14139 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.003875 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.057960e-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 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 4 19 19 9 19 30 6 6 7 8 12 10 20 11 21 13 14 15 22 15 23 24 25 26 16 27 17 28 29 18 31 18 32 33 1.4715 1.4468 1.2421 1.4233 1.3855 1.0223 1.3232 1.4944 1.4214 1.426 1.5144 1.4126 1.0948 1.4073 1.094 1.4209 1.4198 1.4123 1.0956 1.4171 1.0956 1.1053 1.0983 1.1052 1.4093 1.0978 1.4116 1.0919 1.0956 1.4145 1.0956 1.4137 1.0958 1.095 -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|-DE/DX = 0.0|-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 A53 4 9 9 19 1 6 6 7 4 4 5 5 5 10 5 5 11 3 3 13 7 7 15 8 8 15 6 6 6 24 24 25 9 9 16 9 9 17 10 10 11 13 13 18 14 14 18 16 16 17 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 30 30 6 7 8 8 5 12 12 10 20 20 11 21 21 13 14 14 15 22 22 15 23 23 24 25 26 25 26 26 16 27 27 17 28 28 11 29 29 18 31 31 18 32 32 17 33 33 2 3 3 111.1995 127.4542 117.165 115.3808 110.943 120.5406 120.806 118.6533 114.3633 125.7414 119.8953 120.6689 120.3552 118.9758 120.4897 118.6924 120.8179 117.2396 122.8777 119.8828 120.2318 119.6901 120.0781 120.4364 119.6217 119.9419 110.398 111.1438 110.3723 108.6722 107.4557 108.6982 120.1838 119.9125 119.9037 119.1493 119.7934 121.0573 119.5199 120.2293 120.2508 120.2999 119.4649 120.2352 121.2787 118.8772 119.8441 119.2056 120.3426 120.4518 126.1859 104.857 128.9568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 19 19 30 30 9 9 30 30 1 1 7 7 8 8 6 6 8 8 6 6 7 7 4 4 4 5 5 5 5 5 20 20 5 5 21 21 3 3 14 14 3 3 13 13 7 7 22 22 8 8 23 23 9 9 27 27 9 9 28 28 13 13 31 31 14 14 32 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 19 19 9 9 9 9 19 19 19 19 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 2 3 13 14 13 14 1 2 1 2 5 12 4 12 4 12 10 20 10 20 11 21 11 21 24 25 26 24 25 26 15 22 15 22 15 23 15 23 16 27 16 27 17 28 17 28 11 29 11 29 10 29 10 29 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -179.074 1.6378 -178.5371 179.868 -0.1177 0.0127 -179.9731 -179.3271 0.4914 0.5305 -179.651 -179.7965 0.2054 179.8139 -0.1879 -0.1724 179.8258 -179.9886 -0.012 -0.002 179.9745 179.9866 -0.0313 0.0001 179.9822 -120.3233 0.3432 121.0254 59.6787 -179.6548 -58.9726 0.0057 179.9966 -179.9712 0.0198 -0.0019 179.9832 -179.9835 0.0016 -179.9748 0.0217 0.0115 -179.9921 179.9604 -0.0565 -0.025 179.9581 -0.0074 -179.9988 -179.9983 0.0103 0.0055 179.9969 -179.9796 0.0119 0.0082 -179.9962 -179.9882 0.0074 0.0194 -179.9918 -179.9634 0.0253 -0.0139 179.9962 179.9905 0.0007 0.0 179.9899 -179.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:12,15,18,10,11,16,17,7,8,13,14,6,5,9,19,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s3;s7;s8;s6;s9;s9;s10s11;s13;s14;s16s17;s1s2s3;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337261 0.000000 2.234181 2.358928 0.000000 1.409992 2.695816 3.441754 0.000000 3.636060 4.809634 5.795765 2.370245 0.000000 2.260848 3.839487 4.485752 1.303683 1.489664 0.000000 4.650732 6.104303 6.813658 3.506309 1.403770 2.503157 0.000000 4.298153 4.791116 6.282923 2.943973 1.403002 2.506243 2.432903 0.000000 3.621792 3.000824 1.432851 4.759842 7.126631 5.854783 8.198453 7.480272 0.000000 5.935673 7.151012 8.067563 4.687061 2.421569 3.784172 1.396631 2.801052 9.420099 0.000000 5.666581 6.075398 7.628562 4.286352 2.422264 3.787447 2.801687 1.397978 8.806899 2.423120 0.000000 2.741964 4.673292 4.852775 2.501161 2.552062 1.495177 3.071406 3.689599 6.226442 4.403065 4.853266 0.000000 4.617089 4.387767 2.426130 5.860205 8.207694 6.874512 9.168422 8.697398 1.410023 10.438948 10.031669 7.069391 0.000000 4.340640 2.888790 2.482998 5.254265 7.559674 6.417055 8.758777 7.660114 1.404936 9.885868 8.933194 6.955100 2.447004 0.000000 6.363283 7.140816 8.426196 5.002509 2.796150 4.285745 2.423984 2.423476 9.692784 1.399569 1.397978 5.142674 10.830481 9.965787 0.000000 5.928616 5.354656 3.706959 7.131715 9.496191 8.187593 10.502921 9.893453 2.418053 11.750744 11.213786 8.409745 1.395429 2.806273 12.076702 0.000000 5.717930 4.228646 3.743302 6.648197 8.948281 7.811529 10.151285 9.005572 2.413894 11.267872 10.254204 8.314560 2.803929 1.395672 11.316627 2.419707 0.000000 6.395944 5.297762 4.225062 7.475333 9.831031 8.603211 10.951175 10.037065 2.793117 12.133372 11.320782 8.965990 2.427429 2.428898 12.303978 1.398733 1.398702 0.000000 1.426811 1.200050 1.400787 2.320103 4.660391 3.450864 5.817039 4.987839 2.509773 7.003537 6.336532 4.080010 3.747396 2.977246 7.227288 4.922255 4.370615 5.179331 0.000000 4.668525 6.452427 6.788242 3.763622 2.167025 2.715138 1.088504 3.420313 8.210876 2.157954 3.890162 2.865607 9.046534 8.929862 3.410086 10.417757 10.317683 10.997611 5.968047 0.000000 4.017165 4.019671 5.800479 2.772384 2.166300 2.716889 3.421901 1.092217 6.878251 3.893182 2.165164 3.952380 8.171029 6.898830 3.414723 9.289981 8.206261 9.312554 4.431243 4.322039 0.000000 6.781918 8.144254 8.904096 5.601734 3.408970 4.657805 2.156500 3.889956 10.282078 1.088920 3.409303 5.089197 11.232451 10.823360 2.160122 12.567619 12.207571 13.019927 7.917481 2.483362 4.982061 0.000000 6.357505 6.403285 8.185006 4.996812 3.409095 4.661115 3.891098 2.156849 9.263039 3.410988 1.089418 5.770116 10.549625 9.231507 2.160626 11.660325 10.496675 11.643545 6.843565 4.979562 2.489391 4.309653 0.000000 3.723392 5.414836 5.828843 3.330791 2.702047 2.161612 3.057087 3.703174 7.161719 4.209826 4.697811 1.099302 8.038644 7.802307 4.906895 9.352080 9.151561 9.855191 4.972920 2.946476 4.054979 4.853706 5.592397 0.000000 2.415714 4.294091 4.255578 2.713007 3.457096 2.158328 4.147079 4.422524 5.550117 5.474532 5.685687 1.102578 6.340380 6.304287 6.126681 7.646884 7.616738 8.213266 3.625729 3.948837 4.445332 6.188149 6.516251 1.775491 0.000000 3.190777 5.374902 5.161987 3.068791 3.041488 2.152237 3.133301 4.361335 6.566855 4.483924 5.411040 1.099935 7.248191 7.457770 5.462110 8.626459 8.801002 9.325026 4.610664 2.551961 4.779323 4.979411 6.410366 1.774809 1.769724 0.000000 4.606059 4.907273 2.646942 5.903415 8.173788 6.802358 9.004580 8.826500 2.179149 10.315083 10.162809 6.848296 1.086512 3.435298 10.841470 2.153846 3.890416 3.409322 4.046487 8.756454 8.420718 11.032791 10.776390 7.846583 6.134260 6.871813 0.000000 4.097792 2.169059 2.739247 4.779919 6.970820 5.951394 8.243104 6.906757 2.178104 9.291325 8.136204 6.633243 3.441593 1.094474 9.246365 3.900731 2.163745 3.419789 2.677143 8.535667 6.066658 10.274987 8.350973 7.406848 6.064792 7.254988 4.345617 0.000000 7.439520 8.128989 9.476737 6.067771 3.885172 5.374755 3.409623 3.409877 10.723822 2.160261 2.159520 6.199849 11.873793 10.953677 1.089023 13.106137 12.288356 13.302338 8.267737 4.307669 4.313803 2.486887 2.488963 5.902269 7.192230 6.486736 11.896731 10.203470 0.000000 2.289474 3.218352 1.024302 3.584462 5.827559 4.460093 6.680481 6.524259 2.109948 7.990862 7.863348 4.623519 2.570898 3.381111 8.513687 3.961602 4.523034 4.759958 2.086768 6.493853 6.198073 8.739242 8.529035 5.656150 4.036963 4.726181 2.347535 3.751048 9.577171 0.000000 6.764351 6.389581 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3.437922 1.095580 6.036993 10.553511 9.277225 2.181314 11.709211 10.581729 11.730977 6.801459 5.012003 2.509296 4.346756 0.000000 3.501043 5.713574 5.458017 3.239311 2.896548 2.163780 2.933294 4.243347 6.860511 4.272125 5.252362 1.105297 7.495946 7.820264 5.272146 8.898292 9.169641 9.661084 4.917277 2.367100 4.700583 4.754609 6.263969 0.000000 2.270165 4.665442 3.971663 2.684000 3.526124 2.167877 4.057797 4.705760 5.360864 5.470196 5.960605 1.098320 5.923665 6.422575 6.287077 7.332753 7.736144 8.144079 3.661890 3.673351 4.826554 6.098535 6.870198 1.790335 0.000000 3.510516 5.699360 5.475014 3.242565 2.891191 2.163389 2.925909 4.237901 6.872622 4.263913 5.245430 1.105208 7.519782 7.818055 5.264109 8.917836 9.167337 9.668702 4.918681 2.360622 4.696558 4.746290 6.257167 1.782144 1.790555 0.000000 4.562842 4.929630 2.638529 6.018906 8.203567 6.744273 9.211776 8.784329 2.186301 10.565954 10.190665 6.487704 1.097811 3.453062 11.012612 2.175783 3.913173 3.442655 4.022433 9.062001 8.240684 11.368106 10.745179 7.044187 5.453519 7.080559 0.000000 4.195668 2.248157 2.746173 4.921100 7.205889 6.201731 8.579648 7.038739 2.179155 9.618821 8.271531 6.930852 3.446862 1.091863 9.489264 3.928758 2.185207 3.454390 2.748961 8.956955 6.091416 10.651321 8.404878 7.642510 6.374642 7.630780 4.353331 0.000000 7.538449 8.243895 9.676863 6.107000 3.944292 5.438727 3.442761 3.443463 10.937236 2.180154 2.184688 6.328830 12.103971 11.198993 1.095649 13.375114 12.568170 13.597280 8.418757 4.336259 4.353599 2.513018 2.515862 6.291603 7.366935 6.283208 12.097852 10.441337 0.000000 2.245435 3.217804 1.022337 3.711945 5.878892 4.427620 6.918352 6.482306 2.097483 8.256130 7.889474 4.319752 2.564883 3.390882 8.687101 3.970762 4.538825 4.783510 2.044264 6.843457 6.003162 9.085398 8.489748 4.959631 3.379185 4.993377 2.326143 3.755073 9.773327 0.000000 6.781060 6.466291 4.596393 8.169707 10.463771 9.052346 11.564097 10.874124 3.442541 12.881737 12.261909 8.935724 2.169188 3.932442 13.206968 1.095558 3.436350 2.182121 5.901799 11.489274 10.190733 13.735001 12.689727 9.503379 7.924656 9.529508 2.495523 5.024276 14.272875 4.654585 0.000000 6.540884 4.752328 4.655936 7.401684 9.706402 8.659306 11.072260 9.525849 3.430401 12.123023 10.727152 9.264816 3.911145 2.165059 11.973168 3.434080 1.095793 2.177383 5.119719 11.410967 8.552853 13.153895 10.787721 9.957498 8.585647 9.947544 5.008956 2.504219 12.906138 5.506238 4.345444 0.000000 7.565750 6.414570 5.354144 8.737149 11.106913 9.852242 12.372387 11.199482 3.932356 13.569166 12.505961 10.105311 3.442195 3.452897 13.636726 2.182804 2.183236 1.094996 6.329280 12.511810 10.335212 14.529746 12.724118 10.747381 9.227485 10.753862 4.347678 4.358428 14.640637 5.858986 2.519308 2.513946 0.000000 1.4593412 0.1182915 0.1095050 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8208 LenP2D= 26240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.98D-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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.458840039833 -838.359863843194 0.098976196638 -838.683264844110 -0.323401000916 -838.749832114353 -0.066567270243 -838.812448178981 -0.062616064628 -838.817169703247 -0.004721524266 -838.817788202289 -0.000618499042 -838.817838352471 -0.000050150182 -838.817843405423 -0.000005052952 -838.817928882981 -0.000085477558 -838.817928230349 0.000000652632 -838.817929259603 -0.000001029253 -838.817929285017 -0.000000025414 -838.817929316405 -0.000000031388 -838.817929317456 -0.000000001051 -838.817929317498 -0.000000000042 -838.817929317460 0.000000000038 -838.817929317 17 8.355218289355e+02 -4.449038389112e+03 1.527807861124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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. 2.87211882e-01 -1.32657918e+00 -5.40788011e-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 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016645827 -0.020047193 0.005929327 0.005527417 0.061191952 0.019457630 -0.003942889 0.011787625 0.004598164 0.023833764 0.025789858 -0.008698893 -0.014593663 -0.002505351 0.000470816 0.011724895 -0.004445034 0.001617834 0.000859611 -0.006504677 0.000996180 -0.005991771 0.008060515 0.002081771 0.017822658 -0.010464579 -0.003308735 0.007763119 -0.005746692 -0.004383768 0.000238779 0.010062011 0.002690441 -0.006775114 -0.010153987 0.008582947 0.001716564 0.000632853 0.000101346 0.008936674 0.010426907 0.004405059 0.010330622 0.004058812 -0.002298239 -0.007804693 -0.007788576 -0.003318747 -0.003696533 0.007311530 0.002791811 -0.010660758 0.004145373 0.000791831 -0.022679317 -0.068675394 -0.023275595 -0.000851402 -0.004727125 -0.001047172 -0.002047196 -0.000545680 0.000604400 0.003364020 -0.002406425 -0.002123253 0.000863655 0.003964894 0.001110702 0.003483129 0.001900272 -0.000822317 -0.001810059 0.000346455 -0.001875498 0.000748671 -0.004095020 -0.002796846 0.002869289 -0.006208210 -0.001993362 -0.001171033 -0.002490283 -0.001274774 0.004185247 0.001815572 -0.000740360 0.003062639 0.003403587 0.001688874 -0.002814940 -0.002559735 -0.001087469 -0.000564239 0.003113972 0.001065477 -0.005281316 0.001351772 0.000060416 0.068675394 0.012099040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.833056643450 -838.833089275745 -0.000032632296 -838.833089259360 0.000000016385 -838.833089351724 -0.000000092364 -838.833089416571 -0.000000064847 -838.833089417134 -0.000000000563 -838.833089417176 -0.000000000042 -838.833089417217 -0.000000000041 -838.833089417 8 8.346985061723e+02 -4.417938820891e+03 1.512758969019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828803 -18.757503 -14.055050 -14.053424 -10.053983 -9.962132 -9.961949 -9.928405 -9.915911 -9.914239 -9.913994 -9.913658 -9.912345 -9.910960 -9.909425 -9.908481 -9.907578 -9.905277 -9.903238 -1.023979 -0.955615 -0.883201 -0.824980 -0.779822 -0.771083 -0.700910 -0.683710 -0.680675 -0.676679 -0.664367 -0.601134 -0.571689 -0.560639 -0.549207 -0.525984 -0.511130 -0.489107 -0.465244 -0.457563 -0.442777 -0.429784 -0.420982 -0.409892 -0.401546 -0.396765 -0.394762 -0.391969 -0.389698 -0.378579 -0.376795 -0.366321 -0.349991 -0.346121 -0.335536 -0.322735 -0.318415 -0.312906 -0.307896 -0.305457 -0.278255 -0.261932 -0.239249 -0.234847 -0.232946 -0.229795 -0.215242 -0.197950 -0.084755 -0.045657 -0.042489 -0.041122 -0.004616 0.004043 0.005349 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85911 0.96138 0.92907 0.92821 1.14194 1.29193 0.22072 0.38137 0.49640 1.13254 0.85915 0.97945 0.84434 1.29030 1.03184 1.05869 0.42091 0.21195 0.38901 1.15908 0.83119 0.82069 0.73943 0.96281 0.98941 1.18510 0.12456 0.17578 0.48016 1.16029 0.82961 0.93454 0.85670 0.75522 1.08505 0.89959 -0.02074 0.20746 0.28895 1.17438 0.81391 0.75474 0.46678 0.88964 0.92159 0.78622 -0.13012 -0.20840 0.22160 1.17445 0.81394 0.77569 0.37014 0.89542 0.90348 0.74595 -0.04385 0.03078 0.21411 1.17438 0.81402 0.75135 0.57072 0.91600 0.93952 0.75684 0.00656 0.17001 0.25752 1.17439 0.81403 0.75492 0.56178 0.95398 0.91735 0.73634 0.12451 0.08497 0.21722 1.17441 0.81413 0.76763 0.29590 0.80933 0.94913 0.80865 -0.09625 -0.20720 0.20146 1.17441 0.81413 0.75478 0.52374 0.92999 0.92176 0.75515 0.10651 0.01623 0.24456 1.17442 0.81413 0.75511 0.52784 0.91351 0.94198 0.74961 -0.04617 0.15036 0.24703 1.17415 0.81431 0.72291 0.71851 0.95989 0.85852 0.92730 0.26628 0.14448 0.20446 1.17434 0.81414 0.74760 0.54316 0.91508 0.91614 0.79636 0.10380 0.15967 0.26672 1.17435 0.81411 0.75124 0.55050 0.94387 0.91333 0.77009 0.08018 0.11643 0.23966 1.17443 0.81416 0.75786 0.52652 0.93620 0.91631 0.74483 0.11362 0.00444 0.24189 1.17442 0.81417 0.75718 0.51332 0.92035 0.92911 0.75270 0.04378 0.04775 0.24248 1.17443 0.81413 0.75662 0.53081 0.91380 0.94078 0.74575 -0.03587 0.12213 0.24602 1.17440 0.81420 0.75382 0.52746 0.93610 0.90601 0.76622 0.14166 -0.01428 0.25056 1.17451 0.81431 0.80186 0.13409 0.82169 0.85368 0.79004 0.13159 0.07121 0.15136 0.51826 0.24534 0.51057 0.20279 0.51596 0.25686 0.51551 0.25308 0.50510 0.25014 0.50719 0.22521 0.50515 0.24992 0.51547 0.26416 0.50699 0.19631 0.51558 0.25297 0.49098 0.18581 0.51597 0.25713 0.51554 0.25670 0.51556 0.25473 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 30 31 32 33 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.342670 -0.218184 -0.468199 0.003332 0.309665 0.119898 -0.356916 -0.339481 0.482812 -0.241258 -0.227825 -0.790816 -0.437004 -0.353772 -0.230267 -0.195263 -0.208584 -0.256151 0.255652 0.236401 0.286640 0.227177 0.231415 0.244766 0.267601 0.244930 0.220368 0.296704 0.231443 0.323213 0.226905 0.227766 0.229700 0.00000 3.29584275e-01 -1.56995646e+00 -2.02174995e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8377 -3.9904 -0.0514 4.0777 -83.6054 -97.7697 -117.5324 1.1871 -0.3362 0.3523 16.0304 1.8662 -17.8966 1.1871 -0.3362 0.3523 20.0003 -4.2467 -7.8611 4.3009 -1.3613 -1.3128 2.3084 -1.9709 -1.7357 2.2292 -9934.9558 -974.4334 -132.9218 87.5586 24.2783 78.9847 -9.8462 44.8204 -12.2991 -1811.0406 -2200.2378 -210.2929 5.6577 12.9109 12.7423 0 -838.8330894 9.085E-9 1.935E-5 11.9182229,1.3874401,-13.305663,0.882579,-0.2499598,0.2619024 C01 [X(C15H14N2O2)] 0.3295843 -1.5699565 -0.0202175 @ 0.000094405 -0.000001463 0.000003032 0.000031035 0.000067617 0.000000998 0.000027729 0.000027048 -0.000012471 -0.000033075 -0.000032704 0.000005927 0.000006420 0.000010879 0.000002817 -0.000015027 0.000026463 -0.000009252 0.000022591 -0.000000645 0.000000669 -0.000010010 -0.000009163 -0.000000061 -0.000012370 -0.000010620 0.000009984 -0.000009533 -0.000007279 0.000002066 0.000015884 -0.000001291 0.000002911 0.000002731 -0.000018802 0.000001806 -0.000002708 0.000003854 0.000000510 -0.000004888 0.000004137 -0.000007232 -0.000015806 0.000008934 0.000000942 0.000002844 -0.000000432 -0.000001466 -0.000003515 -0.000006926 0.000001436 0.000005705 0.000001604 -0.000000386 -0.000100351 -0.000069421 0.000004158 -0.000006297 0.000002624 -0.000000600 -0.000002582 -0.000002338 0.000000469 0.000000332 0.000004357 -0.000000323 0.000000610 -0.000001139 0.000001726 0.000000230 0.000003329 -0.000001204 -0.000003251 0.000004576 -0.000003251 -0.000002105 0.000003874 0.000000519 0.000001759 0.000001086 -0.000000009 -0.000000618 -0.000001347 0.000002834 0.000000154 0.000000396 0.000001942 0.000006546 -0.000003650 -0.000006204 0.000001556 0.000000040 -0.000002035 0.000000362 -0.000001644 0.000000579 0.000001244 -0.000001955 -0.000000826 240.17269999999985 AuxInfo=1/0/N:12,15,18,10,11,16,17,7,8,13,14,6,5,9,19,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s3;s7;s8;s6;s9;s9;s10s11;s13;s14;s16s17;s1s2s3;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000267941 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:12,15,18,10,11,16,17,7,8,13,14,6,5,9,19,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s3;s7;s8;s6;s9;s9;s10s11;s13;s14;s16s17;s1s2s3;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25700.inp" -scrdir="/scratch/" chk=000267941-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 000267941 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000023 0.110156 0.030140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.199741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.6482757127 218 512 218 67 67 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 33 33 33 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 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:12,15,18,10,11,16,17,7,8,13,14,6,5,9,19,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s3;s7;s8;s6;s9;s9;s10s11;s13;s14;s16s17;s1s2s3;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399515 0.000000 2.245125 2.371964 0.000000 1.471492 2.737441 3.577272 0.000000 3.682853 4.966229 5.901720 2.369784 0.000000 2.303966 4.051667 4.549056 1.323250 1.494441 0.000000 4.836223 6.352808 7.081285 3.678951 1.421362 2.532268 0.000000 4.240817 4.817174 6.283139 2.770662 1.425962 2.539576 2.448956 0.000000 3.642306 3.036377 1.423254 4.891016 7.249036 5.940499 8.469842 7.506971 0.000000 6.111744 7.370918 8.347140 4.832174 2.462476 3.831168 1.412555 2.825868 9.707007 0.000000 5.647584 6.094742 7.677460 4.177857 2.459699 3.830443 2.821755 1.407270 8.875563 2.444335 0.000000 2.737681 4.990435 4.769518 2.526965 2.604386 1.514412 2.972839 3.913739 6.189054 4.384900 5.064010 0.000000 4.619981 4.431200 2.428145 6.000575 8.301341 6.903876 9.425680 8.709497 1.420903 10.728433 10.100781 6.884101 0.000000 4.420036 2.962483 2.497116 5.406560 7.760976 6.610729 9.082552 7.762687 1.419847 10.212801 9.056299 7.124183 2.458708 0.000000 6.456804 7.267570 8.613162 5.037443 2.848642 4.343078 2.449233 2.451305 9.893121 1.412283 1.417059 5.262055 11.037852 10.207589 0.000000 5.963257 5.433784 3.728542 7.296849 9.630256 8.261853 10.791032 9.952619 2.453317 12.073339 11.326306 8.289860 1.409319 2.836909 12.322564 0.000000 5.807571 4.325084 3.767023 6.818105 9.170918 8.018599 10.494117 9.140867 2.441548 11.620582 10.412116 8.487044 2.815362 1.411620 11.590060 2.439385 0.000000 6.472291 5.400060 4.259244 7.657822 10.027288 8.761362 11.283899 10.153984 2.837364 12.489759 11.475969 9.013193 2.449170 2.462381 12.583446 1.414480 1.413667 0.000000 1.446753 1.242058 1.385489 2.407917 4.777671 3.573428 6.061542 4.990621 2.518643 7.240018 6.366625 4.183189 3.753489 3.037978 7.376324 4.962435 4.445198 5.250651 0.000000 4.955925 6.791321 7.161624 4.054522 2.188974 2.755381 1.094790 3.448130 8.580138 2.166150 3.916425 2.588807 9.400798 9.343810 3.433249 10.795932 10.745885 11.417001 6.307805 0.000000 3.830829 3.921301 5.652051 2.415166 2.174445 2.735803 3.435436 1.094020 6.770537 3.919829 2.180546 4.241390 8.048123 6.883331 3.447286 9.223227 8.233012 9.313873 4.295152 4.348150 0.000000 7.008933 8.406626 9.253856 5.805255 3.451310 4.705448 2.174602 3.921509 10.637514 1.095648 3.439663 5.000433 11.599535 11.208606 2.178532 12.965569 12.619412 13.443915 8.206574 2.485607 5.015452 0.000000 6.281645 6.336586 8.161296 4.821348 3.449447 4.706918 3.917332 2.169059 9.259932 3.437921 1.095581 6.036993 10.553511 9.277225 2.181314 11.709211 10.581729 11.730978 6.801460 5.012004 2.509296 4.346756 0.000000 3.501043 5.713574 5.458017 3.239311 2.896549 2.163780 2.933294 4.243347 6.860512 4.272125 5.252362 1.105297 7.495947 7.820264 5.272146 8.898292 9.169641 9.661085 4.917278 2.367099 4.700583 4.754609 6.263970 0.000000 2.270164 4.665442 3.971663 2.683999 3.526124 2.167877 4.057797 4.705761 5.360864 5.470196 5.960605 1.098320 5.923665 6.422575 6.287077 7.332753 7.736144 8.144079 3.661890 3.673351 4.826553 6.098535 6.870198 1.790335 0.000000 3.510516 5.699361 5.475014 3.242565 2.891192 2.163389 2.925909 4.237901 6.872623 4.263913 5.245430 1.105207 7.519782 7.818054 5.264109 8.917836 9.167337 9.668703 4.918681 2.360621 4.696558 4.746290 6.257168 1.782143 1.790554 0.000000 4.562842 4.929630 2.638529 6.018906 8.203567 6.744273 9.211776 8.784329 2.186301 10.565954 10.190666 6.487704 1.097811 3.453063 11.012611 2.175783 3.913173 3.442655 4.022434 9.062000 8.240685 11.368105 10.745180 7.044187 5.453519 7.080559 0.000000 4.195669 2.248156 2.746174 4.921101 7.205889 6.201731 8.579648 7.038739 2.179156 9.618821 8.271531 6.930852 3.446862 1.091863 9.489263 3.928758 2.185207 3.454390 2.748961 8.956954 6.091416 10.651321 8.404878 7.642511 6.374642 7.630780 4.353332 0.000000 7.538448 8.243896 9.676862 6.107000 3.944291 5.438727 3.442760 3.443462 10.937236 2.180153 2.184688 6.328830 12.103971 11.198993 1.095649 13.375114 12.568169 13.597280 8.418757 4.336259 4.353598 2.513017 2.515862 6.291603 7.366934 6.283207 12.097851 10.441337 0.000000 2.245435 3.217804 1.022338 3.711944 5.878892 4.427619 6.918352 6.482306 2.097484 8.256130 7.889474 4.319751 2.564883 3.390883 8.687100 3.970762 4.538826 4.783510 2.044264 6.843456 6.003162 9.085397 8.489748 4.959631 3.379185 4.993376 2.326143 3.755074 9.773327 0.000000 6.781060 6.466291 4.596393 8.169706 10.463771 9.052346 11.564096 10.874123 3.442540 12.881737 12.261908 8.935723 2.169188 3.932442 13.206967 1.095559 3.436351 2.182120 5.901799 11.489273 10.190732 13.735000 12.689727 9.503379 7.924656 9.529508 2.495522 5.024276 14.272875 4.654585 0.000000 6.540884 4.752327 4.655936 7.401684 9.706402 8.659306 11.072260 9.525848 3.430401 12.123023 10.727152 9.264816 3.911145 2.165059 11.973167 3.434080 1.095793 2.177384 5.119719 11.410966 8.552852 13.153894 10.787721 9.957498 8.585647 9.947544 5.008956 2.504219 12.906138 5.506238 4.345444 0.000000 7.565751 6.414570 5.354145 8.737149 11.106914 9.852242 12.372387 11.199483 3.932356 13.569167 12.505961 10.105311 3.442196 3.452897 13.636726 2.182804 2.183237 1.094996 6.329280 12.511810 10.335212 14.529746 12.724119 10.747381 9.227485 10.753862 4.347678 4.358428 14.640637 5.858986 2.519308 2.513947 0.000000 C15H14N2O2 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 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:12,15,18,10,11,16,17,7,8,13,14,6,5,9,19,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s3;s7;s8;s6;s9;s9;s10s11;s13;s14;s16s17;s1s2s3;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4593412 0.1182915 0.1095050 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= 10153 NPrTT= 52444 LenC2= 8208 LenP2D= 26240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.98D-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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.476321761390 -838.251594270103 0.224727491286 -838.690790827316 -0.439196557212 -838.749997194841 -0.059206367526 -838.810489149643 -0.060491954801 -838.831364568664 -0.020875419021 -838.832916621228 -0.001552052565 -838.833032558230 -0.000115937001 -838.833086914450 -0.000054356220 -838.833083904577 0.000003009873 -838.833080321821 0.000003582756 -838.833084499177 -0.000004177356 -838.833084538003 -0.000000038825 -838.833084591209 -0.000000053206 -838.833084595492 -0.000000004283 -838.833084595776 -0.000000000284 -838.833084595847 -0.000000000071 -838.833084595875 -0.000000000029 -838.833084596 18 8.346985485761e+02 -4.417938941320e+03 1.512759032435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185819. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 7.71D+02 1.45D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.32D+02 3.28D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 8.01D-01 1.02D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.36D-04 1.92D-03. 76 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 9.31D-08 3.02D-05. 17 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.05D-11 3.63D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.91D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.791 -1.982 185.024 0.149 -0.493 75.541 571.593 3.268 401.203 0.726 -1.834 112.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1882.600S Fri Mar 2 01:02:01 2018 -18.82880 -18.75750 -14.05505 -14.05342 -10.05398 -9.96213 -9.96195 -9.92840 -9.91591 -9.91424 -9.91399 -9.91366 -9.91234 -9.91096 -9.90943 -9.90848 -9.90758 -9.90528 -9.90324 -1.02398 -0.95562 -0.88320 -0.82498 -0.77982 -0.77108 -0.70091 -0.68371 -0.68068 -0.67668 -0.66437 -0.60113 -0.57169 -0.56064 -0.54921 -0.52598 -0.51113 -0.48911 -0.46524 -0.45756 -0.44278 -0.42978 -0.42098 -0.40989 -0.40155 -0.39677 -0.39476 -0.39197 -0.38970 -0.37858 -0.37680 -0.36632 -0.34999 -0.34612 -0.33553 -0.32274 -0.31841 -0.31291 -0.30790 -0.30546 -0.27825 -0.26193 -0.23925 -0.23485 -0.23295 -0.22980 -0.21524 -0.19795 -0.08475 -0.04566 -0.04249 -0.04112 -0.00462 0.00404 0.00535 0.05475 0.08405 0.09182 0.09837 0.10201 0.10394 0.10460 0.12589 0.13007 0.13391 0.13579 0.14081 0.14328 0.15433 0.16128 0.16748 0.17021 0.17624 0.19215 0.20599 0.21142 0.21986 0.22209 0.23033 0.24090 0.25210 0.25368 0.25882 0.26313 0.27692 0.27950 0.28301 0.28598 0.28782 0.29841 0.31209 0.31906 0.31927 0.32894 0.32944 0.33421 0.34906 0.35217 0.35270 0.35554 0.36378 0.37582 0.38302 0.38545 0.39169 0.39226 0.39656 0.39917 0.40208 0.40833 0.41211 0.41553 0.42092 0.42895 0.43428 0.44576 0.45700 0.46429 0.47057 0.47476 0.48396 0.50022 0.51605 0.53840 0.54079 0.56782 0.58450 0.58929 0.60238 0.60768 0.62199 0.62857 0.64080 0.64240 0.65532 0.66269 0.67662 0.68836 0.69885 0.70344 0.70645 0.73128 0.79394 0.81190 0.82350 0.84489 0.87824 0.88855 0.88894 0.90970 0.92242 0.93597 0.95173 0.95523 0.96241 0.97435 0.99672 1.01340 1.02121 1.05015 1.06357 1.09725 1.10324 1.11985 1.13062 1.15749 1.17757 1.19813 1.22805 1.26480 1.27808 1.30365 1.33770 1.37319 1.40699 1.43274 1.47964 1.49801 1.66361 1.73289 22.27797 22.29092 22.38046 22.50768 22.54019 22.55007 22.55408 22.59498 22.61769 22.62865 22.66969 22.67617 22.68009 22.76653 22.76907 31.48532 31.49402 41.49476 41.52686 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 30 31 32 33 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.342665 -0.218178 -0.468186 0.003332 0.309675 0.119887 -0.356924 -0.339489 0.482800 -0.241270 -0.227827 -0.790799 -0.436997 -0.353783 -0.230261 -0.195261 -0.208581 -0.256158 0.255650 0.236409 0.286640 0.227183 0.231416 0.244766 0.267592 0.244930 0.220365 0.296708 0.231440 0.323215 0.226904 0.227761 0.229703 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 O O N N C C C C C C C C C C C C C C C -0.342665 -0.218178 -0.144971 0.003332 0.309675 0.119887 -0.120515 -0.052849 0.482800 -0.014087 0.003589 -0.033510 -0.216632 -0.057075 0.001179 0.031643 0.019180 -0.026454 0.255650 0.00000 3.51102400e-01 1.56530160e+00 -1.98829254e-02 3.52790539e+02 -1.98225877e+00 1.85023566e+02 1.48849559e-01 -4.92667280e-01 7.55412473e+01 -9.0883 -0.0009 -0.0006 0.0005 4.0089 8.1349 17.1431 27.1702 37.4476 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 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|A|A|A|A|A|A|A|A|A|A|A|A 14.5808 26.1222 37.3750 46.6627 68.6237 92.8515 130.7301 141.9894 157.0071 182.9139 247.6343 251.0126 285.0991 319.5199 338.2330 387.5319 401.5307 408.7275 442.5411 452.6728 508.4158 566.5697 588.0934 599.1292 615.1139 618.6062 631.9563 685.3166 696.5766 697.4045 702.9427 767.1336 774.4098 793.1583 816.4865 841.7373 856.8793 895.4657 914.7493 919.9236 935.4163 972.2496 972.8288 984.7921 986.8050 989.2995 997.3312 1008.4958 1025.4639 1028.1807 1037.5317 1084.4766 1090.5238 1094.8228 1125.3624 1173.3621 1175.4257 1191.4255 1195.8920 1258.0161 1313.6532 1323.3183 1326.0612 1381.9601 1385.2766 1387.9336 1431.4637 1433.8753 1459.7494 1478.4403 1486.0446 1487.4172 1510.5745 1554.3525 1591.9295 1601.6208 1613.6054 1617.9527 1716.3309 2995.1789 3072.2117 3112.8695 3127.6342 3133.5143 3138.1038 3139.4544 3145.2979 3151.8842 3163.1273 3166.0350 3172.7497 3189.7034 3539.3102 4.6009 3.7827 4.6155 5.6678 5.9941 5.8014 5.5985 5.8733 1.0515 5.7995 4.2406 5.7228 6.6608 3.8815 6.1872 6.7334 2.8346 2.9239 3.5809 5.3288 2.8097 2.8862 5.6479 6.9098 6.4306 6.6099 1.2700 6.2092 2.0302 1.8237 7.3985 1.6689 1.7697 4.5576 6.4859 1.2646 1.2490 8.6410 1.4287 10.4146 1.4010 1.3542 2.3613 6.1318 1.3654 5.9614 1.3046 1.3344 2.4559 2.1790 1.5946 1.9339 1.6215 1.7699 3.4774 1.0499 1.0530 1.1118 1.1221 2.0690 2.7424 1.5954 1.4036 5.5172 4.4357 1.4385 2.3110 2.3305 1.1551 1.0471 2.1616 2.3102 2.1947 4.8984 6.4175 5.3539 6.0570 6.0567 10.1257 1.0394 1.0973 1.0885 1.0849 1.0869 1.0917 1.0933 1.0935 1.0931 1.0966 1.0995 1.0996 1.0954 1.0759 0.0006 0.0015 0.0038 0.0073 0.0166 0.0295 0.0564 0.0698 0.0153 0.1143 0.1532 0.2124 0.3190 0.2335 0.4170 0.5958 0.2693 0.2878 0.4132 0.6433 0.4279 0.5459 1.1509 1.4614 1.4336 1.4903 0.2988 1.7182 0.5804 0.5226 2.1539 0.5786 0.6253 1.6893 2.5475 0.5279 0.5403 4.0823 0.7043 5.1927 0.7223 0.7542 1.3167 3.5037 0.7834 3.4376 0.7645 0.7996 1.5216 1.3572 1.0113 1.3400 1.1361 1.2499 2.5947 0.8516 0.8572 0.9298 0.9455 1.9292 2.7884 1.6461 1.4542 6.2081 5.0152 1.6327 2.7901 2.8231 1.4502 1.3485 2.8124 3.0113 2.9506 6.9727 9.5822 8.0918 9.2919 9.3415 17.5743 5.4937 6.1020 6.2142 6.2528 6.2877 6.3340 6.3489 6.3736 6.3979 6.4642 6.4936 6.5217 6.5665 7.9409 0.9409 0.0256 1.9081 0.4355 2.7951 1.7551 6.1305 0.5706 0.8434 1.9377 3.1406 2.5773 0.1568 0.6533 3.2989 5.3482 0.0309 0.0068 3.3161 1.5636 27.5573 10.0449 4.3004 3.8569 0.0284 2.7976 34.1157 18.5452 34.5752 72.0536 35.0597 105.3629 57.0026 0.3685 87.7624 0.2235 0.2171 125.9777 14.1514 807.4842 4.9426 0.0726 86.1573 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