Gaussian 09 GINC-KIMIK2119 CBGUSER 000161197 EM64L-G09RevD.01 5-Sep-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 248.1054999999999 0 1 AuxInfo=1/0/N:10,11,15,13,12,14,18,17,16,9,8,1,6,7,3,5,2,4/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:32O1OOO1O1OO1NNCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s9s10;s1s8s11;s12;s2s4s12;s3s5s13;s6s7s15;s10;s10;s11;s11;s12;s13;s8;s15;s15;s9;s9;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32122.inp" -scrdir="/scratch/" chk=000161197.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000161197 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 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 (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 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 15 15 15 14 16 30 17 31 16 17 18 32 18 12 14 25 13 28 29 11 13 19 20 14 21 22 15 16 23 17 24 18 26 27 1.228 1.3545 0.9809 1.3586 0.9809 1.2251 1.2247 1.359 0.981 1.2228 1.4446 1.3874 1.0163 1.4649 1.0197 1.0199 1.5301 1.5327 1.0982 1.0989 1.5193 1.0957 1.0964 1.5313 1.5199 1.0971 1.518 1.0954 1.5144 1.0958 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 18 12 12 14 13 13 28 11 11 11 13 13 19 10 10 10 14 14 21 8 8 8 15 15 16 9 9 9 10 10 17 1 1 8 12 12 12 18 18 26 2 2 4 3 3 5 6 6 7 2 3 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 30 31 32 14 25 25 28 29 29 13 19 20 19 20 20 14 21 22 21 22 22 15 16 23 16 23 23 10 17 24 17 24 24 8 11 11 18 26 27 26 27 27 4 12 12 5 13 13 7 15 15 111.9574 111.8741 111.8595 122.8242 118.1148 118.9079 109.4072 109.89 105.7442 112.8536 109.1589 108.5926 109.3896 110.1884 106.4496 112.4145 110.6003 109.9595 107.2515 108.2413 108.2345 111.0824 111.2695 107.4823 110.1507 110.1568 106.5641 109.52 106.6522 108.5051 111.3069 111.4647 109.2374 125.1757 123.2673 111.5557 112.8221 110.9313 109.16 107.7981 108.4269 107.5352 122.826 113.4016 123.7721 122.6465 112.2682 125.0732 123.0218 111.3592 125.6188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 32 32 14 14 14 25 25 25 12 12 25 25 28 28 28 29 29 29 13 13 13 19 19 19 20 20 20 11 11 11 19 19 19 20 20 20 10 10 21 21 22 22 8 8 8 16 16 16 23 23 23 8 8 15 15 23 23 9 9 10 10 24 24 12 12 26 26 27 27 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 17 17 18 18 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 12 5 13 7 15 15 16 23 15 16 23 1 11 1 11 10 17 24 10 17 24 14 21 22 14 21 22 14 21 22 9 17 24 9 17 24 9 17 24 1 8 1 8 1 8 18 26 27 18 26 27 18 26 27 2 4 2 4 2 4 3 5 3 5 3 5 6 7 6 7 6 7 0.0724 179.8562 0.3374 179.1327 0.067 179.9377 151.2544 -85.6348 30.6827 -33.2967 89.8141 -153.8684 -0.0059 -179.6066 -175.4204 4.979 60.4749 -178.9656 -61.3998 -55.2086 65.351 -177.0833 177.015 -63.1333 56.3488 55.1563 175.008 -65.5099 -60.5118 59.3399 178.822 179.9782 62.2933 -59.9401 -58.2932 -175.9782 61.7884 58.4031 -59.2819 178.4847 0.3876 179.9972 -121.3895 58.2201 122.0379 -58.3525 -57.8769 -178.9421 62.7381 178.3715 57.3063 -61.0135 61.1015 -59.9638 -178.2836 -4.6825 175.0989 118.9603 -61.2583 -121.5615 58.2199 148.0477 -33.1917 -92.5454 86.2152 30.9664 -150.273 149.0461 -31.0873 -88.1226 91.7441 28.013 -152.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7969 LenP2D= 25599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.58D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00155 0.00246 0.00373 0.00432 0.00564 0.00570 0.00734 0.00971 0.01261 0.01745 0.02074 0.02230 0.02253 0.02296 0.03300 0.03375 0.03706 0.03810 0.03866 0.04134 0.04430 0.04585 0.04722 0.04938 0.05364 0.05397 0.05431 0.05627 0.06660 0.06751 0.08738 0.09092 0.09343 0.12522 0.12780 0.12940 0.15138 0.15814 0.15959 0.15993 0.16085 0.16127 0.17541 0.17944 0.18675 0.19400 0.21942 0.22022 0.22141 0.23064 0.24513 0.24714 0.24949 0.25007 0.25171 0.25575 0.25760 0.26440 0.29453 0.29515 0.29973 0.30337 0.30888 0.31876 0.32175 0.33788 0.33837 0.33952 0.33986 0.34021 0.34169 0.34290 0.34366 0.35901 0.39873 0.43739 0.44420 0.45048 0.46617 0.48403 0.51200 0.51244 0.51475 0.52938 0.53826 0.86882 0.92882 0.93163 0.93918 RFO step: Lambda=-5.04392330D-08. 1 2 3 0.00208018 0.00000308 0.00000000 0.00000210 0.00000017 0.00000017 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 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 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 2.39257 2.63296 1.88233 2.64680 1.88318 2.36336 2.36347 2.64871 1.88240 2.35799 2.75828 2.63235 1.93028 2.77467 1.93222 1.93625 2.92021 2.96357 2.09084 2.09180 2.89320 2.08912 2.09615 2.91921 2.90783 2.09986 2.88151 2.09126 2.86642 2.09209 2.08632 1.90429 1.90341 1.90774 2.11625 2.07495 2.07765 1.99757 1.98700 1.98990 2.00275 1.87838 1.93251 1.87205 1.90545 1.86676 1.94197 1.94549 1.90313 1.93847 1.87428 1.85677 1.96494 1.99287 1.84027 1.90473 1.90387 1.85095 1.98730 1.87217 1.92104 1.92060 1.88109 1.87908 2.12412 2.14805 2.01097 1.95106 1.89354 1.95570 1.88658 1.91097 1.86249 2.14036 1.97083 2.17181 2.12968 1.95857 2.19457 2.13809 1.93360 2.21117 -0.05191 3.07020 0.01131 3.12555 -0.03053 3.08554 2.42134 -1.67735 0.34736 -0.90314 1.28136 -2.97712 -0.07025 3.06110 -3.02868 0.10267 0.85523 2.98457 -1.25900 -1.47673 0.65261 2.69223 2.83005 -1.27883 0.76591 0.74802 2.92232 -1.31613 -1.28662 0.88768 2.93242 -3.01533 1.16548 -0.87899 -0.92977 -3.03214 1.20657 1.08707 -1.01530 -3.05977 -0.64053 2.51147 -2.81877 0.33322 1.44091 -1.69028 -1.24594 2.95855 0.90677 2.80546 0.72677 -1.32502 0.79049 -1.28821 2.94319 0.23950 -2.92198 2.45550 -0.70598 -1.77898 1.34272 2.60895 -0.56121 -1.50377 1.60926 0.54196 -2.62820 2.64585 -0.52259 -1.55453 1.56022 0.46804 -2.70039 0.00002 0.00000 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-0.00004 -0.00008 0.00011 0.00007 -0.00012 -0.00005 -0.00054 -0.00073 -0.00066 -0.00022 -0.00048 0.00039 0.00012 0.00133 0.00130 0.00132 -0.00008 -0.00012 -0.00010 -0.00069 -0.00066 -0.00060 -0.00068 -0.00066 -0.00060 -0.00074 -0.00071 -0.00065 -0.00035 -0.00036 -0.00023 -0.00033 -0.00034 -0.00021 -0.00027 -0.00029 -0.00015 -0.00051 -0.00023 -0.00068 -0.00040 -0.00059 -0.00032 0.00099 0.00094 0.00100 0.00105 0.00099 0.00106 0.00109 0.00104 0.00110 -0.00178 -0.00130 -0.00191 -0.00143 -0.00189 -0.00141 0.00038 0.00055 0.00039 0.00057 0.00025 0.00042 0.00033 0.00053 0.00038 0.00058 0.00039 0.00059 0.00004 0.00004 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00008 0.00000 -0.00001 -0.00009 -0.00001 -0.00005 -0.00012 0.00008 -0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00012 0.00006 -0.00006 0.00003 0.00000 -0.00007 0.00003 -0.00001 -0.00007 0.00007 -0.00003 0.00003 -0.00005 -0.00005 0.00020 0.00006 0.00019 0.00002 -0.00004 0.00009 -0.00003 -0.00003 -0.00001 0.00006 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0.00104 0.00115 0.00087 0.00088 0.00088 0.00097 0.00099 0.00099 0.00110 0.00112 0.00112 -0.00413 -0.00352 -0.00424 -0.00363 -0.00439 -0.00378 -0.00024 -0.00004 -0.00020 0.00000 -0.00034 -0.00015 0.00055 0.00077 0.00056 0.00079 0.00060 0.00082 2.39256 2.63303 1.88233 2.64677 1.88318 2.36334 2.36347 2.64879 1.88240 2.35796 2.75817 2.63233 1.93028 2.77431 1.93209 1.93610 2.92012 2.96372 2.09082 2.09180 2.89320 2.08910 2.09623 2.91936 2.90784 2.09976 2.88151 2.09128 2.86635 2.09209 2.08635 1.90423 1.90347 1.90770 2.11627 2.07488 2.07753 1.99809 1.98749 1.99050 2.00279 1.87836 1.93253 1.87199 1.90541 1.86681 1.94219 1.94557 1.90312 1.93836 1.87409 1.85675 1.96501 1.99293 1.84043 1.90444 1.90385 1.85099 1.98729 1.87229 1.92106 1.92057 1.88098 1.87911 2.12417 2.14815 2.01081 1.95118 1.89352 1.95560 1.88652 1.91098 1.86255 2.14035 1.97101 2.17166 2.12965 1.95859 2.19459 2.13808 1.93354 2.21125 -0.05180 3.07090 0.01103 3.12545 -0.03061 3.08567 2.42198 -1.67701 0.34787 -0.90358 1.28063 -2.97768 -0.07059 3.06066 -3.02794 0.10330 0.85760 2.98697 -1.25649 -1.47634 0.65304 2.69277 2.82880 -1.28000 0.76476 0.74682 2.92121 -1.31722 -1.28788 0.88651 2.93127 -3.01578 1.16491 -0.87951 -0.93025 -3.03275 1.20602 1.08659 -1.01590 -3.06032 -0.63948 2.51262 -2.81792 0.33418 1.44196 -1.68913 -1.24507 2.95944 0.90765 2.80643 0.72775 -1.32403 0.79159 -1.28709 2.94431 0.23537 -2.92551 2.45126 -0.70961 -1.78337 1.33895 2.60871 -0.56126 -1.50396 1.60925 0.54162 -2.62835 2.64640 -0.52181 -1.55397 1.56100 0.46864 -2.69957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.007418 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.785406e-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 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 15 15 15 14 16 30 17 31 16 17 18 32 18 12 14 25 13 28 29 11 13 19 20 14 21 22 15 16 23 17 24 18 26 27 1.2661 1.3933 0.9961 1.4006 0.9965 1.2506 1.2507 1.4016 0.9961 1.2478 1.4596 1.393 1.0215 1.4683 1.0225 1.0246 1.5453 1.5683 1.1064 1.1069 1.531 1.1055 1.1092 1.5448 1.5388 1.1112 1.5248 1.1066 1.5168 1.1071 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 18 12 12 14 13 13 28 11 11 11 13 13 19 10 10 10 14 14 21 8 8 8 15 15 16 9 9 9 10 10 17 1 1 8 12 12 12 18 18 26 2 2 4 3 3 5 6 6 7 2 3 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 30 31 32 14 25 25 28 29 29 13 19 20 19 20 20 14 21 22 21 22 22 15 16 23 16 23 23 10 17 24 17 24 24 8 11 11 18 26 27 26 27 27 4 12 12 5 13 13 7 15 15 109.1075 109.0575 109.3056 121.2523 118.8857 119.0407 114.4521 113.8465 114.0131 114.7491 107.6233 110.7247 107.2605 109.1743 106.9573 111.2666 111.4682 109.0413 111.0662 107.3885 106.3849 112.5828 114.183 105.4396 109.1329 109.0835 106.0518 113.8641 107.2672 110.0675 110.0425 107.7788 107.6634 121.7029 123.0741 115.2203 111.7877 108.4916 112.0534 108.0932 109.4907 106.713 122.6336 112.9205 124.4357 122.0217 112.2178 125.7398 122.5036 110.7873 126.6908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 31 31 32 32 14 14 14 25 25 25 12 12 25 25 28 28 28 29 29 29 13 13 13 19 19 19 20 20 20 11 11 11 19 19 19 20 20 20 10 10 21 21 22 22 8 8 8 16 16 16 23 23 23 8 8 15 15 23 23 9 9 10 10 24 24 12 12 26 26 27 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 16 16 17 17 18 18 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 4 12 5 13 7 15 15 16 23 15 16 23 1 11 1 11 10 17 24 10 17 24 14 21 22 14 21 22 14 21 22 9 17 24 9 17 24 9 17 24 1 8 1 8 1 8 18 26 27 18 26 27 18 26 27 2 4 2 4 2 4 3 5 3 5 3 5 6 7 6 7 6 -2.9744 175.9096 0.6482 179.0811 -1.7492 176.7886 138.7327 -96.105 19.902 -51.7459 73.4165 -170.5765 -4.0248 175.3883 -173.5304 5.8827 49.0009 171.0032 -72.1354 -84.6105 37.3919 154.2532 162.1501 -73.2715 43.8832 42.8584 167.4367 -75.4085 -73.7178 50.8606 168.0153 -172.7659 66.7772 -50.3625 -53.2718 -173.7286 69.1316 62.2844 -58.1724 -175.3122 -36.6995 143.8964 -161.5038 19.092 82.5583 -96.8458 -71.3869 169.5126 51.9541 160.7411 41.6406 -75.9179 45.2916 -73.8089 168.6326 13.7222 -167.4173 140.6899 -40.4496 -101.9281 76.9324 149.4819 -32.1551 -86.1595 92.2036 31.0521 -150.5848 151.5958 -29.942 -89.0682 89.3939 26.8168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.1054999999999 AuxInfo=1/0/N:10,11,15,13,12,14,18,17,16,9,8,1,6,7,3,5,2,4/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:32O1OOO1O1OO1NNCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s9s10;s1s8s11;s12;s2s4s12;s3s5s13;s6s7s15;s10;s10;s11;s11;s12;s13;s8;s15;s15;s9;s9;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.510744 0.000000 5.481252 6.930984 0.000000 4.390246 2.266019 8.647942 0.000000 5.618978 8.047130 2.267391 9.527357 0.000000 5.840998 5.596613 7.060331 5.371990 8.043671 0.000000 4.286809 5.276562 6.576261 4.991647 6.982944 2.270122 0.000000 2.322862 2.586074 5.133998 3.606392 6.047132 3.927501 3.170065 0.000000 5.108664 7.430709 3.544034 9.149709 2.756329 9.262979 8.051055 6.180172 0.000000 2.803268 5.190755 3.238232 6.779993 3.252010 7.059344 5.821676 3.760445 2.448592 0.000000 2.421355 4.126259 3.161680 5.722273 3.921233 5.673667 4.711662 2.404577 3.825370 1.530060 0.000000 2.885509 2.404176 6.557415 2.425070 7.365282 3.665380 2.921013 1.444551 7.462899 5.015649 3.787635 0.000000 4.326525 6.341994 2.390217 8.117045 2.437333 7.953397 6.939189 4.955456 1.464890 1.532725 2.551852 6.318086 0.000000 1.227970 3.160287 4.618354 4.384718 5.168467 5.077685 3.868495 1.387390 4.982149 2.534189 1.519296 2.486833 3.904457 0.000000 4.284589 3.467954 7.106871 3.023231 8.062219 2.374718 2.438356 2.454186 8.566862 6.152346 4.787104 1.531309 7.323809 3.724271 0.000000 3.471952 1.354544 7.429902 1.225111 8.370257 4.831869 4.391200 2.447352 8.041692 5.659825 4.534451 1.519851 6.952372 3.265738 2.501672 0.000000 5.058785 7.114313 1.358646 8.763354 1.224705 7.607694 6.717056 5.301235 2.392594 2.518778 3.050953 6.693802 1.517954 4.462359 7.443905 7.572304 0.000000 4.631575 4.744902 6.750070 4.443903 7.522953 1.358996 1.222835 2.953791 8.485881 6.178682 4.866877 2.537148 7.253516 4.023538 1.514364 3.866158 7.087838 0.000000 2.688967 4.927761 4.176205 6.564127 4.198185 7.662935 6.385519 4.028300 2.678183 1.098154 2.156363 5.139055 2.161661 2.735633 6.444328 5.515263 3.463031 6.690138 0.000000 2.750666 5.733755 3.702590 7.032949 3.087287 7.076208 5.558712 4.047185 2.691600 1.098878 2.149597 5.168096 2.172393 2.769042 6.273132 5.979141 2.764512 6.123293 1.759802 0.000000 3.099654 4.782641 2.645350 6.196547 3.486399 5.118869 4.254593 2.622781 4.167612 2.172870 1.095698 4.004734 2.835825 2.120424 4.701357 5.013142 2.745414 4.466340 3.070479 2.486306 0.000000 3.115233 3.822607 3.189060 5.721589 4.457196 5.926397 5.335476 2.639479 4.123858 2.165307 1.096429 4.026136 2.773415 2.133840 4.973258 4.507875 3.386886 5.255704 2.526032 3.062153 1.776101 0.000000 2.554749 3.104712 6.923970 2.707996 7.399512 4.109922 2.767010 2.059719 7.470340 5.048112 4.050345 1.097066 6.466946 2.595653 2.169388 2.112864 6.864585 2.802352 5.131690 4.987228 4.284874 4.523011 0.000000 4.773660 6.182909 2.479985 8.151389 3.247238 8.194826 7.427346 5.121041 2.089106 2.185832 2.824361 6.507675 1.095389 4.220006 7.497915 6.972498 2.144705 7.574258 2.528888 3.090950 3.217522 2.599808 6.811274 0.000000 3.204196 2.918493 4.714081 4.151984 5.962779 3.650366 3.439660 1.016260 6.299548 4.005392 2.494331 2.122053 4.949318 2.078649 2.612674 2.987599 5.135697 3.001516 4.404730 4.435420 2.484983 2.443898 2.942551 4.979128 0.000000 4.950707 3.923120 8.190816 2.786414 9.071216 2.845978 2.949754 3.404140 9.517157 7.080891 5.777026 2.178218 8.320493 4.588717 1.095806 2.736864 8.485472 2.123336 7.293606 7.146920 5.744409 5.978848 2.519273 8.510603 3.669256 0.000000 4.865092 3.398071 7.024918 3.322238 8.265730 2.431335 3.244393 2.724985 8.771006 6.413315 4.946389 2.157178 7.442585 4.107465 1.097759 2.740469 7.540611 2.132915 6.718236 6.695387 4.844103 4.905451 3.069537 7.469866 2.502265 1.769387 0.000000 5.040724 7.240184 4.337596 8.986007 3.753910 9.683039 8.429552 6.316374 1.019732 2.646845 4.073736 7.524654 2.044131 5.063461 8.747808 7.929760 3.293759 8.825390 2.438122 2.992658 4.643137 4.281163 7.511846 2.382444 6.520455 9.650508 8.960799 0.000000 5.027068 7.745995 3.946784 9.277409 2.585855 9.252862 7.847897 6.306488 1.019904 2.612798 4.052946 7.516716 2.050049 5.050281 8.612670 8.207085 2.630547 8.419897 2.923223 2.416132 4.299731 4.586170 7.387058 2.941481 6.528817 9.525797 8.932437 1.626181 0.000000 4.270740 0.980873 7.722558 2.388433 8.869297 6.413943 6.179287 3.566172 8.046025 5.917578 4.964206 3.273588 7.025687 4.051657 4.238972 1.946921 7.900162 5.605233 5.523033 6.504947 5.687311 4.572041 3.893278 6.783246 3.861653 4.530940 4.103457 7.758319 8.408697 0.000000 6.149747 7.623459 0.980875 9.226893 2.387834 7.048382 6.675973 5.656976 4.280268 4.058453 3.898668 7.033893 3.262783 5.263364 7.413485 8.021630 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1.459619 7.496884 4.963051 3.843892 0.000000 4.346774 6.700797 2.429408 8.469862 2.473306 8.044708 7.018943 5.056227 1.468295 1.568256 2.622315 6.387064 0.000000 1.266095 3.287352 4.679163 4.610803 5.470609 5.079760 3.897671 1.392977 5.048090 2.539340 1.531017 2.486075 3.941365 0.000000 4.133350 3.656676 7.520528 2.911678 8.207404 2.403016 2.473778 2.499720 8.472024 5.949528 4.896515 1.544781 7.382850 3.702634 0.000000 3.641742 1.393305 7.431591 1.250635 8.638196 4.908619 4.329488 2.517619 8.415960 5.938780 4.669744 1.538755 7.234590 3.413962 2.512432 0.000000 5.328690 7.247480 1.400629 9.005408 1.250694 8.045179 7.434124 5.436129 2.410423 2.534489 3.151436 6.864401 1.524832 4.620110 7.646020 7.761670 0.000000 4.312325 4.935104 7.671399 4.268166 7.919012 1.401635 1.247793 3.115810 8.225546 5.832781 5.111369 2.535075 7.313366 4.003061 1.516846 3.845321 7.552313 0.000000 2.484368 5.602399 4.170354 7.067275 4.253220 7.010999 5.505245 3.973750 2.724977 1.106427 2.155796 5.011773 2.171015 2.621837 6.135074 5.912922 3.468379 6.018708 0.000000 3.288882 6.157009 3.642738 7.431584 3.153795 6.142604 5.019880 3.895650 2.823151 1.106932 2.196345 5.077900 2.196599 2.913927 5.824519 6.266494 2.754919 5.440481 1.778734 0.000000 3.335663 4.541793 2.755968 6.127258 3.790223 5.611643 5.143838 2.560357 4.368926 2.204678 1.105512 4.018092 3.006149 2.186993 4.796500 4.902130 2.972993 4.996874 3.083660 2.503775 0.000000 2.911237 4.050489 3.063000 6.031403 4.494242 6.835848 5.960625 3.009789 4.112377 2.176427 1.109234 4.303564 2.747346 2.142302 5.508078 4.790899 3.350957 5.949916 2.584891 3.095173 1.773244 0.000000 2.329714 3.009864 7.110230 2.867950 7.772310 4.031699 2.582717 2.056415 7.325305 4.872166 4.025159 1.111201 6.375640 2.511540 2.177972 2.132630 7.051604 2.666798 4.699409 4.953337 4.429436 4.540204 0.000000 4.470985 6.429657 2.482682 8.387865 3.274363 8.608512 7.569038 5.215833 2.120290 2.178057 2.776947 6.526725 1.106645 4.091019 7.665361 7.155523 2.138644 7.797708 2.535038 3.090537 3.277652 2.444266 6.556136 0.000000 3.223863 2.961982 4.873738 4.084478 5.980086 4.171317 4.027502 1.021459 6.440113 3.978802 2.590903 2.148094 5.133024 2.089300 2.781757 2.954260 5.239260 3.479888 4.469449 4.148829 2.268189 3.048497 2.982394 5.276244 0.000000 4.822617 3.921582 8.566253 2.473306 9.298157 2.887971 2.979707 3.425698 9.450196 6.924480 5.869051 2.167215 8.379985 4.576007 1.107085 2.587589 8.710489 2.137639 7.010805 6.833173 5.840980 6.403698 2.587331 8.613956 3.756372 0.000000 4.784553 3.844907 7.311426 3.334167 8.124103 2.458268 3.299777 2.741010 8.716479 6.214465 5.036645 2.210422 7.531553 4.092324 1.104035 2.916536 7.591036 2.153421 6.570684 6.095577 4.710453 5.599947 3.106660 7.797670 2.600224 1.774125 0.000000 4.956682 7.952974 4.458449 9.550652 3.776375 9.131569 7.690209 6.374336 1.022487 2.748162 4.182490 7.494579 2.108140 5.068478 8.546493 8.384157 3.340495 8.282782 2.500812 3.073477 4.828740 4.357101 7.181673 2.551827 6.711289 9.462020 8.912322 0.000000 5.729054 8.581376 3.867560 10.139159 2.401653 8.931869 7.826520 6.644864 1.024620 3.002990 4.420278 7.892007 2.102900 5.529051 8.718940 8.937927 2.506608 8.319528 3.328457 2.905651 4.690898 4.786017 7.729788 2.971761 6.785908 9.728795 8.933428 1.716976 0.000000 4.472561 0.996085 7.522126 2.396964 9.124655 6.757866 6.200604 3.691687 8.752470 6.489619 5.138258 3.306308 7.507710 4.236930 4.393724 1.960124 8.077054 5.749612 6.432048 7.096659 5.450543 4.817131 3.801608 7.138730 3.903285 4.464384 4.549446 8.726163 9.432451 0.000000 6.391086 7.386650 0.996536 9.217095 2.392146 8.322172 8.207816 5.827327 4.321563 4.035908 3.941788 7.278593 3.292527 5.402267 7.912367 8.005060 1.966300 8.028900 5.053902 4.283712 3.313664 3.925592 7.742351 3.447634 5.296361 8.975359 7.586934 5.248536 4.403108 8.140699 0.000000 5.950846 6.802838 8.464270 6.091454 8.319465 0.996123 2.404278 4.764175 9.029977 6.876153 6.377177 4.456253 8.245192 5.560637 3.272105 5.746813 8.238609 1.969780 7.204925 6.219784 6.052177 7.337382 4.599523 8.909729 4.893665 3.721074 3.435725 9.182492 8.905494 7.622444 8.643098 0.000000 0.5829486 0.1701300 0.1515735 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= 201 201 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7890 LenP2D= 25289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.56D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -985.753213935893 -985.471719082559 0.281494853334 -986.067962333589 -0.596243251031 -986.121098922112 -0.053136588523 -986.271443795037 -0.150344872925 -986.280242954974 -0.008799159937 -986.281206294748 -0.000963339774 -986.281362033348 -0.000155738599 -986.281368393919 -0.000006360571 -986.281496765742 -0.000128371824 -986.281495614194 0.000001151549 -986.281497054405 -0.000001440211 -986.281497055937 -0.000000001532 -986.281497066604 -0.000000010667 -986.281497067590 -0.000000000986 -986.281497067689 -0.000000000098 -986.281497067713 -0.000000000025 -986.281497068 17 9.831117977482e+02 -5.021270149043e+03 1.698112282018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91615146e-01 -5.30120843e-01 2.08847812e+00 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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011884376 0.026072272 -0.042364911 0.024988549 0.002575265 0.017078863 -0.014200484 0.001560309 0.028986453 -0.038359295 0.012337056 -0.010534639 0.016245703 -0.021234325 -0.028213160 -0.011605548 -0.010298265 0.026508983 0.019732659 -0.006407395 -0.036039232 0.001731557 -0.006329646 -0.005123257 0.011190993 0.009054250 -0.001978378 -0.015880906 -0.006624844 0.005796028 -0.000309827 0.002851862 -0.003538184 0.007256740 0.000160021 -0.002534397 0.006014253 0.001344791 -0.006472868 0.007807877 -0.024345262 0.040414608 -0.000502219 -0.002145091 0.007546469 0.005662538 -0.013493615 -0.006649410 -0.005616299 0.023504982 0.002534835 -0.007745856 0.023688931 0.008926230 0.000842122 0.004806387 0.000093420 0.002824592 -0.001427165 -0.004476499 0.002427162 -0.006405724 0.003521642 0.001186288 -0.000077808 0.008196034 -0.000678625 0.000332539 -0.006301967 -0.002536525 0.000486366 0.005339337 0.002073901 -0.000448924 0.003774085 -0.005455382 0.003518557 -0.001399290 -0.003667142 -0.001550834 0.005144670 0.002665704 0.011353505 0.004242705 0.005546307 -0.010404658 -0.007479069 -0.006270466 0.009928527 0.001466952 0.003204970 -0.012177115 -0.000761923 0.003311034 -0.010204950 -0.005704132 0.042364911 0.013041400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -986.301701735608 -986.301740197969 -0.000038462361 -986.301739640228 0.000000557741 -986.301740449657 -0.000000809429 -986.301740547175 -0.000000097518 -986.301740566606 -0.000000019431 -986.301740567224 -0.000000000618 -986.301740567286 -0.000000000062 -986.301740567298 -0.000000000013 -986.301740567 9 9.819986492889e+02 -4.971783452098e+03 1.674186522735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 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 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85918 0.97363 0.85926 1.30338 1.03791 1.03702 0.45160 0.33359 0.27272 1.13237 0.85936 0.95662 0.88453 1.19440 1.09080 1.15814 0.41413 0.31308 0.39549 1.13238 0.85935 0.95507 0.89085 1.24676 1.18014 1.01535 0.49303 0.40574 0.23742 1.13255 0.85914 0.97795 0.85363 1.05250 1.19226 1.12845 0.21436 0.41396 0.40389 1.13254 0.85915 0.97766 0.85072 1.02677 1.07611 1.27169 0.33891 0.25720 0.44319 1.13238 0.85935 0.95590 0.88857 1.25573 1.00448 1.18119 0.50300 0.22560 0.40932 1.13256 0.85913 0.97980 0.85258 1.01821 1.28577 1.06734 0.34716 0.44276 0.23010 1.15916 0.83110 0.82251 0.72809 0.94459 1.12919 1.03944 0.10734 0.39145 0.24818 1.15924 0.83123 0.82589 0.77363 1.11170 1.01391 0.96935 0.44048 0.22607 0.24547 1.17433 0.81418 0.72704 0.63203 0.82909 0.94232 0.87962 0.03403 0.21973 0.15057 1.17424 0.81417 0.72243 0.67339 0.85894 0.92983 0.89802 0.08751 0.23089 0.15496 1.17428 0.81413 0.73016 0.58956 0.78726 0.87315 0.96400 -0.03564 0.04570 0.16139 1.17435 0.81412 0.73400 0.57424 0.84976 0.90685 0.84201 0.02963 0.17033 0.05651 1.17458 0.81403 0.79311 0.24064 0.89638 0.75864 0.81099 0.04464 0.10660 0.06670 1.17421 0.81417 0.72556 0.66570 0.93258 0.86735 0.89911 0.19006 0.10239 0.16373 1.17470 0.81386 0.81190 0.24239 0.84706 0.81284 0.75837 0.08666 0.14108 0.15132 1.17471 0.81387 0.81432 0.24625 0.73115 0.87461 0.80597 0.16212 0.11562 0.08894 1.17470 0.81399 0.81191 0.22783 0.72972 0.81226 0.87588 0.16400 0.07509 0.10663 0.50748 0.23676 0.51103 0.26397 0.51335 0.26438 0.50528 0.25207 0.49309 0.18659 0.51268 0.24871 0.49490 0.20735 0.49847 0.20776 0.50717 0.24208 0.50092 0.22495 0.49310 0.20580 0.47063 0.14015 0.47253 0.15013 0.47174 0.14550 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 O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.260805 -0.398931 -0.416088 -0.228692 -0.233960 -0.415522 -0.215408 -0.401049 -0.596965 -0.402916 -0.544370 -0.103990 -0.151806 0.293689 -0.534868 0.159826 0.172433 0.208002 0.255758 0.224999 0.222266 0.242651 0.320327 0.238605 0.297758 0.293765 0.250745 0.274130 0.301093 0.389221 0.377345 0.382757 0.00000 -4.02259921e-01 -6.86521167e-01 1.60941644e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0224 -1.7450 4.0907 4.5634 -126.2357 -98.5592 -98.6344 6.4628 -2.8890 4.7650 -18.4259 9.2506 9.1754 6.4628 -2.8890 4.7650 -66.8625 -25.4932 10.9492 -40.6599 -18.1008 -12.0744 30.6695 -11.6360 -6.7066 -36.9820 -7758.5739 -1084.4752 -773.7948 121.2622 69.7732 1.9925 29.1436 -79.1117 -178.0345 -1352.9105 -1026.0623 -264.5059 -49.0461 4.8708 -83.3356 0 -986.3017406 7.877E-9 1.877E-5 -13.6992416,6.8775782,6.8216634,4.8049396,-2.1478705,3.5426769 C01 [X(C9H14N2O7)] -0.4022599 -0.6865212 1.6094164 @ 0.000001160 0.000017447 -0.000018362 0.000002817 0.000004599 0.000008935 0.000008589 0.000001201 0.000001980 -0.000004550 -0.000001381 -0.000017076 0.000008046 -0.000001183 0.000004718 0.000000691 -0.000008490 0.000006897 0.000016802 0.000003027 -0.000008836 0.000008852 0.000024443 -0.000038397 -0.000045194 -0.000024901 -0.000012107 -0.000030636 0.000007328 0.000006144 0.000012070 -0.000056494 -0.000056987 0.000056006 0.000011539 -0.000006084 0.000069938 -0.000014135 0.000020309 -0.000025647 -0.000015946 0.000037503 -0.000006037 -0.000028627 -0.000014390 0.000010155 0.000016696 0.000015405 -0.000023414 0.000001101 -0.000009135 -0.000051289 0.000005765 0.000019445 -0.000003594 -0.000006479 0.000009177 0.000004071 -0.000007950 0.000001390 -0.000005778 0.000007011 0.000005538 -0.000004194 0.000030457 0.000011024 -0.000012937 -0.000003520 0.000012744 -0.000004054 0.000008271 -0.000014009 0.000003789 0.000006873 0.000008564 0.000002431 0.000002240 -0.000007073 0.000007907 0.000002955 0.000013226 0.000011197 0.000008827 0.000009679 0.000000582 0.000007486 0.000007889 -0.000000717 -0.000005917 -0.000002303 -0.000006314 0.000003701 -0.000002835 -0.000000749 0.000004058 0.000007030 248.1054999999999 AuxInfo=1/0/N:10,11,15,13,12,14,18,17,16,9,8,1,6,7,3,5,2,4/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:32O1OOO1O1OO1NNCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s9s10;s1s8s11;s12;s2s4s12;s3s5s13;s6s7s15;s10;s10;s11;s11;s12;s13;s8;s15;s15;s9;s9;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000161197 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H14N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.1054999999999 0 1 AuxInfo=1/0/N:10,11,15,13,12,14,18,17,16,9,8,1,6,7,3,5,2,4/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:32O1OOO1O1OO1NNCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s9s10;s1s8s11;s12;s2s4s12;s3s5s13;s6s7s15;s10;s10;s11;s11;s12;s13;s8;s15;s15;s9;s9;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19667.inp" -scrdir="/scratch/" chk=000161197-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161197 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 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 (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| 0.000149 0.000045 0.067693 0.022274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.724972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.2965149148 208 488 208 69 69 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 32 32 32 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 0 248.1054999999999 AuxInfo=1/0/N:10,11,15,13,12,14,18,17,16,9,8,1,6,7,3,5,2,4/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:32O1OOO1O1OO1NNCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s9s10;s1s8s11;s12;s2s4s12;s3s5s13;s6s7s15;s10;s10;s11;s11;s12;s13;s8;s15;s15;s9;s9;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.630199 0.000000 5.584854 6.766517 0.000000 4.698048 2.320504 8.667280 0.000000 6.163409 8.253089 2.320280 9.861938 0.000000 5.562455 5.967798 8.124677 5.240080 8.252682 0.000000 3.895750 5.361084 7.761803 4.806480 7.766578 2.324042 0.000000 2.323148 2.697890 5.274632 3.688573 6.203524 4.104191 3.421337 0.000000 5.189732 7.951100 3.602925 9.623594 2.798028 8.960790 7.752427 6.254211 0.000000 2.914011 5.608180 3.211534 7.146970 3.334075 6.663007 5.487324 3.715369 2.545287 0.000000 2.462251 4.243940 3.167114 5.912305 4.106962 5.957538 5.056534 2.470194 3.924665 1.545310 0.000000 2.821931 2.445200 6.731568 2.471498 7.602583 3.711802 2.934783 1.459619 7.496884 4.963052 3.843892 0.000000 4.346774 6.700797 2.429409 8.469862 2.473306 8.044707 7.018943 5.056226 1.468295 1.568255 2.622315 6.387064 0.000000 1.266095 3.287351 4.679164 4.610803 5.470609 5.079760 3.897672 1.392977 5.048091 2.539341 1.531017 2.486075 3.941365 0.000000 4.133349 3.656676 7.520529 2.911678 8.207404 2.403016 2.473778 2.499720 8.472025 5.949528 4.896516 1.544781 7.382851 3.702634 0.000000 3.641742 1.393304 7.431592 1.250634 8.638196 4.908619 4.329489 2.517620 8.415961 5.938781 4.669744 1.538755 7.234591 3.413962 2.512432 0.000000 5.328689 7.247479 1.400629 9.005408 1.250694 8.045178 7.434124 5.436129 2.410423 2.534488 3.151435 6.864400 1.524832 4.620110 7.646020 7.761671 0.000000 4.312325 4.935103 7.671399 4.268167 7.919012 1.401635 1.247793 3.115810 8.225547 5.832781 5.111369 2.535075 7.313366 4.003061 1.516846 3.845322 7.552313 0.000000 2.484369 5.602400 4.170355 7.067276 4.253219 7.010999 5.505246 3.973751 2.724976 1.106427 2.155797 5.011773 2.171015 2.621838 6.135075 5.912923 3.468378 6.018708 0.000000 3.288882 6.157010 3.642738 7.431584 3.153794 6.142605 5.019880 3.895651 2.823151 1.106932 2.196346 5.077901 2.196598 2.913927 5.824520 6.266495 2.754918 5.440482 1.778733 0.000000 3.335663 4.541793 2.755969 6.127258 3.790223 5.611643 5.143838 2.560356 4.368927 2.204679 1.105513 4.018092 3.006149 2.186993 4.796501 4.902130 2.972993 4.996874 3.083661 2.503776 0.000000 2.911236 4.050488 3.063001 6.031402 4.494242 6.835847 5.960625 3.009789 4.112378 2.176428 1.109234 4.303563 2.747347 2.142302 5.508078 4.790899 3.350958 5.949916 2.584891 3.095173 1.773244 0.000000 2.329713 3.009863 7.110230 2.867951 7.772309 4.031699 2.582717 2.056414 7.325305 4.872166 4.025159 1.111201 6.375639 2.511539 2.177972 2.132631 7.051603 2.666798 4.699409 4.953337 4.429436 4.540203 0.000000 4.470984 6.429657 2.482683 8.387865 3.274363 8.608511 7.569038 5.215833 2.120291 2.178057 2.776946 6.526725 1.106645 4.091019 7.665361 7.155523 2.138645 7.797708 2.535038 3.090536 3.277652 2.444266 6.556135 0.000000 3.223863 2.961981 4.873738 4.084478 5.980086 4.171317 4.027503 1.021460 6.440114 3.978803 2.590903 2.148093 5.133024 2.089300 2.781758 2.954260 5.239260 3.479888 4.469450 4.148830 2.268189 3.048497 2.982393 5.276245 0.000000 4.822617 3.921581 8.566253 2.473307 9.298157 2.887971 2.979708 3.425698 9.450197 6.924480 5.869051 2.167215 8.379985 4.576007 1.107084 2.587590 8.710488 2.137640 7.010806 6.833174 5.840980 6.403698 2.587332 8.613956 3.756372 0.000000 4.784553 3.844907 7.311427 3.334167 8.124103 2.458267 3.299778 2.741010 8.716480 6.214466 5.036646 2.210422 7.531554 4.092324 1.104035 2.916537 7.591036 2.153421 6.570685 6.095577 4.710453 5.599947 3.106660 7.797670 2.600224 1.774125 0.000000 4.956682 7.952975 4.458450 9.550652 3.776375 9.131569 7.690209 6.374336 1.022486 2.748162 4.182490 7.494579 2.108140 5.068479 8.546494 8.384158 3.340495 8.282783 2.500812 3.073476 4.828740 4.357101 7.181673 2.551827 6.711290 9.462021 8.912323 0.000000 5.729054 8.581376 3.867560 10.139160 2.401654 8.931870 7.826521 6.644864 1.024620 3.002990 4.420279 7.892007 2.102900 5.529052 8.718940 8.937928 2.506608 8.319529 3.328457 2.905651 4.690899 4.786017 7.729788 2.971761 6.785909 9.728795 8.933429 1.716976 0.000000 4.472561 0.996085 7.522126 2.396965 9.124654 6.757866 6.200604 3.691687 8.752471 6.489620 5.138258 3.306308 7.507710 4.236930 4.393724 1.960124 8.077053 5.749613 6.432048 7.096659 5.450543 4.817130 3.801608 7.138729 3.903284 4.464384 4.549446 8.726163 9.432451 0.000000 6.391086 7.386650 0.996536 9.217095 2.392146 8.322172 8.207816 5.827327 4.321564 4.035907 3.941787 7.278593 3.292528 5.402267 7.912368 8.005060 1.966301 8.028900 5.053902 4.283712 3.313664 3.925593 7.742350 3.447634 5.296361 8.975359 7.586934 5.248537 4.403108 8.140698 0.000000 5.950846 6.802838 8.464270 6.091454 8.319464 0.996124 2.404277 4.764174 9.029977 6.876153 6.377178 4.456253 8.245192 5.560637 3.272105 5.746814 8.238608 1.969780 7.204925 6.219784 6.052177 7.337382 4.599523 8.909729 4.893665 3.721074 3.435726 9.182493 8.905495 7.622444 8.643098 0.000000 C9H14N2O7 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 0 248.1054999999999 AuxInfo=1/0/N:10,11,15,13,12,14,18,17,16,9,8,1,6,7,3,5,2,4/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:32O1OOO1O1OO1NNCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s9s10;s1s8s11;s12;s2s4s12;s3s5s13;s6s7s15;s10;s10;s11;s11;s12;s13;s8;s15;s15;s9;s9;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5829486 0.1701300 0.1515735 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= 9316 NPrTT= 48006 LenC2= 7890 LenP2D= 25289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.56D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -985.772674426903 -985.897457123835 -0.124782696932 -985.990480206990 -0.093023083155 -985.126575358460 0.863904848530 -986.245189890701 -1.118614532241 -986.298800929802 -0.053611039101 -986.301400491292 -0.002599561490 -986.301635199289 -0.000234707997 -986.301690026469 -0.000054827180 -986.301696102230 -0.000006075761 -986.301704178306 -0.000008076076 -986.301703627690 0.000000550615 -986.301704416308 -0.000000788618 -986.301704444594 -0.000000028286 -986.301704459050 -0.000000014456 -986.301704459385 -0.000000000335 -986.301704459475 -0.000000000090 -986.301704459458 0.000000000017 -986.301704459 18 9.819987928799e+02 -4.971783709758e+03 1.674186697504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240954770. IVT= 152494 IEndB= 152494 NGot= 2818572288 MDV= 2582182079 LenX= 2582182079 LenY= 2582138374 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811831. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.69D-15 1.01D-09 XBig12= 1.70D+02 4.69D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.69D-15 1.01D-09 XBig12= 1.31D+02 4.13D+00. 96 vectors produced by pass 2 Test12= 9.69D-15 1.01D-09 XBig12= 2.57D-01 4.38D-02. 96 vectors produced by pass 3 Test12= 9.69D-15 1.01D-09 XBig12= 2.22D-04 1.28D-03. 72 vectors produced by pass 4 Test12= 9.69D-15 1.01D-09 XBig12= 2.25D-08 1.59D-05. 11 vectors produced by pass 5 Test12= 9.69D-15 1.01D-09 XBig12= 2.17D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.01D-09 XBig12= 4.32D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.055 7.882 126.487 8.429 -0.020 120.577 230.278 16.540 209.861 20.312 -3.042 242.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1545.900S Tue Sep 5 13:02:51 2017 -18.83228 -18.82613 -18.82410 -18.78686 -18.78234 -18.77897 -18.74162 -14.04268 -13.97733 -10.05729 -10.05491 -10.04669 -10.01044 -9.98073 -9.95537 -9.94304 -9.91816 -9.90896 -1.03926 -1.03219 -1.02932 -0.95861 -0.95679 -0.95269 -0.94909 -0.86525 -0.81632 -0.75090 -0.72061 -0.67527 -0.65490 -0.60103 -0.58847 -0.55658 -0.55233 -0.53264 -0.50288 -0.48541 -0.46805 -0.45689 -0.44050 -0.43065 -0.42943 -0.42529 -0.42036 -0.41213 -0.41066 -0.40512 -0.40089 -0.38427 -0.36597 -0.36199 -0.36072 -0.35555 -0.34732 -0.34362 -0.33856 -0.33637 -0.31809 -0.30711 -0.29546 -0.29099 -0.28710 -0.26461 -0.24954 -0.24591 -0.22736 -0.21340 -0.18228 -0.07647 -0.06215 -0.06131 -0.03274 0.01754 0.02557 0.02784 0.04356 0.06557 0.08565 0.09683 0.10301 0.10887 0.11753 0.12285 0.12514 0.12651 0.13633 0.14300 0.15437 0.15967 0.16634 0.16769 0.17435 0.18548 0.19484 0.19708 0.20715 0.21417 0.22105 0.23462 0.24324 0.25717 0.26794 0.27462 0.28570 0.29582 0.30157 0.31159 0.31519 0.33316 0.33728 0.34894 0.36053 0.36729 0.38121 0.38586 0.38740 0.39403 0.40529 0.41495 0.44873 0.45284 0.45848 0.46371 0.46529 0.47244 0.47976 0.48151 0.49782 0.50468 0.51797 0.53743 0.56263 0.58032 0.58658 0.59606 0.60538 0.61440 0.62803 0.63469 0.65017 0.66670 0.68649 0.70550 0.71991 0.73818 0.75066 0.76740 0.77680 0.78878 0.79346 0.79675 0.81641 0.82090 0.83052 0.83703 0.84405 0.85119 0.85604 0.88002 0.90283 0.91089 0.93325 0.94708 0.96824 0.98667 0.99168 1.00861 1.01246 1.02451 1.04383 1.05305 1.11452 1.12138 1.15272 1.15791 1.17959 1.24532 1.29293 1.32745 1.36215 1.46934 1.48122 1.55840 1.57946 1.61782 1.65608 1.69910 1.70530 1.73086 22.32585 22.36959 22.42431 22.45056 22.56089 22.57154 22.62327 22.62623 22.66038 31.48371 31.50318 41.42429 41.43994 41.44646 41.51324 41.51878 41.52239 41.56390 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 O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.260946 -0.398968 -0.416121 -0.228677 -0.234001 -0.415530 -0.215446 -0.401215 -0.597003 -0.402962 -0.544341 -0.103907 -0.151728 0.294065 -0.534811 0.159700 0.172509 0.208105 0.255746 0.225006 0.222245 0.242620 0.320289 0.238576 0.297737 0.293768 0.250728 0.274145 0.301110 0.389239 0.377323 0.382743 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 O O O O O O O N N C C C C C C C C C -0.260946 -0.009729 -0.038798 -0.228677 -0.234001 -0.032787 -0.215446 -0.103478 -0.021747 0.077791 -0.079476 0.216382 0.086847 0.294065 0.009685 0.159700 0.172509 0.208105 0.00000 -3.78847977e-01 -9.14892275e-02 -1.75260305e+00 1.54055484e+02 7.88200371e+00 1.26487070e+02 8.42908965e+00 -1.98220989e-02 1.20576612e+02 -4.7284 -0.0005 -0.0003 0.0008 2.3378 5.2652 11.8420 17.7546 28.9743 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 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 11.5679 17.6155 28.9692 33.5207 36.8372 50.0581 54.7362 65.1266 99.8341 105.6152 136.1688 168.4998 192.9833 230.9167 242.5025 268.8468 290.0785 308.1071 331.5718 349.2480 389.4659 414.7986 479.5261 502.3921 523.2429 544.1564 558.5961 565.8792 589.1829 600.9008 607.6722 615.0917 634.1335 658.4621 686.0436 694.4261 713.2504 769.2552 822.3062 833.3404 878.5156 913.8461 949.7399 983.9175 1029.2789 1031.6333 1050.2640 1054.4397 1070.7524 1091.6276 1119.7175 1134.3117 1151.2432 1176.2805 1187.5879 1220.0010 1256.1922 1257.3441 1264.1788 1269.1414 1296.0707 1313.1442 1319.7970 1327.9178 1355.6332 1367.7352 1398.9165 1440.3326 1441.0548 1466.8527 1475.0995 1613.5547 1624.4479 1647.9968 1672.9240 1675.1761 2977.6648 2981.5399 2994.5055 3008.5615 3009.3808 3038.6973 3067.7332 3074.1233 3472.5281 3501.0003 3512.5747 3512.8694 3550.1115 3609.3168 6.0599 8.0032 10.9466 9.2699 7.3220 7.9981 5.3153 5.4587 4.6715 4.7072 3.9617 3.3092 3.8924 5.3584 1.3750 4.0799 2.9817 4.2016 4.4378 2.9209 4.3310 4.3509 3.5696 2.1404 2.8101 2.0440 2.2313 1.7445 2.7359 2.1697 1.4906 2.3527 1.8396 1.5865 2.7673 3.9096 2.7038 2.7807 1.8892 6.5979 2.3223 5.0472 4.3228 2.4355 2.7798 3.0178 2.9794 3.2746 2.2935 2.2067 1.6638 1.6711 1.9576 1.5975 1.4319 1.7021 1.4260 1.4167 1.4237 1.6154 1.2841 1.6648 1.3578 1.4355 1.6196 1.9298 1.7707 1.0895 1.1193 1.0986 1.8146 1.3093 6.4468 9.5903 3.6771 8.6854 1.0808 1.0615 1.0621 1.0819 1.0614 1.0989 1.1038 1.0994 1.0449 1.0638 1.0640 1.0640 1.0778 1.0988 0.0005 0.0015 0.0054 0.0061 0.0059 0.0118 0.0094 0.0136 0.0274 0.0309 0.0433 0.0554 0.0854 0.1683 0.0476 0.1737 0.1478 0.2350 0.2875 0.2099 0.3871 0.4411 0.4836 0.3183 0.4533 0.3566 0.4102 0.3291 0.5596 0.4616 0.3243 0.5244 0.4358 0.4053 0.7674 1.1108 0.8104 0.9695 0.7527 2.6996 1.0560 2.4834 2.2973 1.3892 1.7351 1.8923 1.9363 2.1451 1.5492 1.5493 1.2290 1.2668 1.5286 1.3023 1.1899 1.4927 1.3258 1.3195 1.3406 1.5330 1.2708 1.6914 1.3934 1.4914 1.7537 2.1270 2.0416 1.3317 1.3695 1.3928 2.3263 2.0085 10.0232 15.3460 6.0633 14.3601 5.6459 5.5595 5.6115 5.7695 5.6636 5.9784 6.1205 6.1212 7.4236 7.6823 7.7344 7.7360 8.0034 8.4336 0.3308 0.0676 2.0688 1.2149 2.4259 1.4616 0.9758 4.9037 2.1229 1.2444 7.0800 1.0952 22.1139 1.3900 45.8490 3.5616 4.9703 3.0143 3.1642 2.1623 7.4318 1.3650 11.9766 24.8248 13.8502 92.3880 245.7787 103.9894 59.6417 81.3018 212.1340 13.9865 79.8038 125.3671 42.7327 32.9837 29.8554 12.7515 4.6004 33.5355 6.2601 7.7066 26.0937 8.0311 12.4735 77.0535 202.5110 54.0625 348.7773 40.2824 1.9684 1.3742 11.7676 19.9099 3.7063 96.1925 10.4052 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