Gaussian 09 GINC-KIMIK2077 CBGUSER 000219585 EM64L-G09RevD.01 27-Nov-2017 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 150.06849999999997 0 1 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22866.inp" -scrdir="/scratch/" chk=000219585.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 21 11 22 10 11 6 7 8 9 12 13 10 14 15 11 16 17 18 19 20 1.3801 0.9949 1.3814 0.9937 1.203 1.2034 1.5017 1.4914 1.4939 1.5263 1.1104 1.1192 1.5173 1.1187 1.1129 1.5154 1.1236 1.1124 1.1009 1.0958 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 7 5 5 5 9 9 12 5 5 5 10 10 14 5 5 5 11 11 16 6 6 6 18 18 19 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 21 22 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 18 19 20 19 20 20 3 7 7 4 8 8 112.9539 112.814 112.3146 111.6408 111.1387 109.7675 112.9183 107.2851 110.7096 109.2694 106.7369 107.1187 109.6695 114.7356 107.9298 110.1606 107.0546 106.6301 110.3547 114.5574 107.7025 110.263 107.1618 111.0377 112.6143 110.8773 106.8438 107.491 107.7348 120.3349 109.558 130.0532 119.9478 109.6985 130.3047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 12 12 12 13 13 13 5 5 14 14 15 15 5 5 16 16 17 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 7 4 8 9 12 13 9 12 13 10 14 15 10 14 15 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 1 3 2 4 2 4 2 4 6.0027 -176.41 3.4426 -178.849 -71.5267 52.5238 169.8471 162.8667 -73.0828 44.2405 152.0422 35.1588 -85.3452 -82.0779 161.0386 40.5347 -85.263 158.0385 37.0046 148.4838 31.7853 -89.2486 -48.2073 71.5634 -167.6363 -173.5351 -53.7644 67.0358 69.1868 -171.0426 -50.2423 82.4322 -100.2885 -159.5444 17.7349 -42.9822 134.2971 85.2058 -97.3981 -156.3439 21.0522 -39.7279 137.6681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3728 LenP2D= 13026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.35D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 80 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00126 0.00174 0.00477 0.00531 0.00744 0.01388 0.01971 0.02120 0.03864 0.04396 0.04614 0.04852 0.05255 0.05612 0.05832 0.05890 0.06423 0.06767 0.09864 0.10270 0.10851 0.11962 0.13090 0.13264 0.14729 0.15282 0.15602 0.16106 0.16226 0.18575 0.20208 0.20737 0.22614 0.24253 0.26381 0.27152 0.28290 0.29624 0.30402 0.31416 0.31479 0.31761 0.31873 0.32433 0.32811 0.33036 0.33284 0.33866 0.34088 0.34396 0.36888 0.38942 0.44069 0.44206 0.48850 0.49438 0.50329 0.88361 0.97951 RFO step: Lambda=-1.51529107D-08. 1 2 3 0.00176737 0.00000195 0.00000000 0.00000176 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65553 1.88160 2.65556 1.88152 2.36005 2.35662 2.79302 2.76392 2.73335 2.92646 2.09924 2.09330 2.90843 2.08583 2.09326 2.91733 2.09246 2.09688 2.08299 2.08660 2.09162 1.91102 1.91038 2.07713 2.10514 2.07836 2.03751 1.88442 1.86477 1.90081 1.90937 1.85891 1.99306 1.90049 1.91886 1.87079 1.88118 1.89697 2.05095 1.92327 1.92501 1.85350 1.84740 1.85199 1.93640 1.94001 1.91465 1.88089 1.90417 1.88652 2.13519 1.92335 2.22431 2.13118 1.90613 2.24559 0.10621 -3.00936 -0.00695 -3.12508 -1.20194 0.94510 2.93867 1.71103 -2.42511 -0.43154 1.59447 -0.49549 -2.57198 -1.32204 2.87118 0.79468 -1.35940 2.79829 0.75929 1.55341 -0.57208 -2.61108 -1.00288 1.08977 -3.10800 -3.14144 -1.04879 1.03663 1.11641 -3.07412 -0.98871 1.39308 -1.72082 -2.78354 0.38575 -0.74436 2.42493 -3.07516 0.09189 -0.91407 2.25298 1.04962 -2.06652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00006 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00005 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00007 -0.00008 -0.00001 0.00016 -0.00012 -0.00001 -0.00006 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00011 -0.00002 0.00023 -0.00007 -0.00007 0.00002 -0.00016 0.00004 0.00006 0.00004 -0.00009 0.00004 0.00007 -0.00011 0.00039 0.00032 -0.00015 -0.00057 -0.00161 -0.00167 -0.00174 -0.00169 -0.00176 -0.00182 -0.00015 -0.00014 -0.00011 -0.00006 -0.00005 -0.00002 -0.00103 -0.00093 -0.00090 -0.00111 -0.00100 -0.00098 -0.00087 -0.00073 -0.00077 -0.00077 -0.00063 -0.00067 -0.00075 -0.00061 -0.00065 0.00238 0.00230 0.00234 0.00226 0.00237 0.00229 -0.00209 -0.00255 -0.00216 -0.00262 -0.00216 -0.00262 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00008 -0.00003 -0.00001 0.00006 -0.00003 -0.00004 -0.00004 0.00008 0.00007 0.00008 0.00005 0.00007 0.00005 -0.00007 -0.00004 -0.00007 -0.00014 -0.00017 -0.00015 -0.00003 -0.00006 -0.00004 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 -0.00016 -0.00015 -0.00015 -0.00005 0.00000 -0.00007 -0.00002 -0.00004 0.00001 0.00022 0.00029 0.00024 0.00031 0.00024 0.00031 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00007 0.00006 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00005 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00008 -0.00006 -0.00001 0.00016 -0.00013 -0.00001 -0.00006 0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00000 0.00006 0.00003 0.00000 -0.00001 -0.00003 -0.00005 0.00010 -0.00002 0.00025 -0.00007 -0.00009 0.00002 -0.00017 0.00005 0.00006 0.00005 -0.00010 0.00003 0.00007 -0.00009 0.00031 0.00029 -0.00016 -0.00051 -0.00164 -0.00171 -0.00178 -0.00161 -0.00168 -0.00175 -0.00011 -0.00007 -0.00006 -0.00013 -0.00009 -0.00008 -0.00117 -0.00110 -0.00106 -0.00113 -0.00106 -0.00102 -0.00103 -0.00088 -0.00092 -0.00092 -0.00077 -0.00081 -0.00091 -0.00076 -0.00080 0.00233 0.00230 0.00226 0.00224 0.00233 0.00230 -0.00187 -0.00226 -0.00192 -0.00231 -0.00192 -0.00231 2.65547 1.88160 2.65555 1.88152 2.36006 2.35661 2.79298 2.76391 2.73342 2.92652 2.09922 2.09331 2.90845 2.08585 2.09324 2.91730 2.09251 2.09683 2.08302 2.08659 2.09162 1.91101 1.91041 2.07721 2.10508 2.07835 2.03767 1.88429 1.86476 1.90075 1.90940 1.85891 1.99305 1.90045 1.91884 1.87079 1.88124 1.89700 2.05095 1.92326 1.92498 1.85345 1.84751 1.85197 1.93665 1.93995 1.91456 1.88091 1.90401 1.88656 2.13525 1.92339 2.22420 2.13121 1.90620 2.24550 0.10653 -3.00906 -0.00711 -3.12560 -1.20358 0.94339 2.93690 1.70942 -2.42679 -0.43329 1.59437 -0.49555 -2.57205 -1.32217 2.87109 0.79460 -1.36057 2.79719 0.75823 1.55228 -0.57314 -2.61210 -1.00391 1.08889 -3.10893 3.14083 -1.04956 1.03581 1.11550 -3.07488 -0.98951 1.39541 -1.71852 -2.78127 0.38799 -0.74202 2.42724 -3.07703 0.08962 -0.91599 2.25067 1.04770 -2.06883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.007441 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.554115e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 21 11 22 10 11 6 7 8 9 12 13 10 14 15 11 16 17 18 19 20 1.4052 0.9957 1.4053 0.9957 1.2489 1.2471 1.478 1.4626 1.4464 1.5486 1.1109 1.1077 1.5391 1.1038 1.1077 1.5438 1.1073 1.1096 1.1023 1.1042 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 6 6 7 5 5 5 9 9 12 5 5 5 10 10 14 5 5 5 11 11 16 6 6 6 18 18 19 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 21 22 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 18 19 20 19 20 20 3 7 7 4 8 8 109.4934 109.4567 119.0108 120.6158 119.0813 116.7409 107.9693 106.8435 108.9083 109.3989 106.5076 114.1941 108.8901 109.9428 107.1884 107.7836 108.6882 117.5108 110.1951 110.2951 106.1977 105.8483 106.1114 110.9476 111.1546 109.7014 107.7671 109.1011 108.0894 122.3376 110.1997 127.4434 122.1077 109.2132 128.6629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 12 12 12 13 13 13 5 5 14 14 15 15 5 5 16 16 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 7 4 8 9 12 13 9 12 13 10 14 15 10 14 15 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 1 3 2 4 2 4 2 6.0855 -172.4234 -0.3983 -179.054 -68.8661 54.1504 168.3736 98.0349 -138.9486 -24.7254 91.3566 -28.3894 -147.3638 -75.7476 164.5064 45.532 -77.8878 160.3303 43.5042 89.004 -32.7779 -149.604 -57.4609 62.4392 -178.0754 180.0088 -60.091 59.3944 63.9657 -176.1341 -56.6487 79.8177 -98.5955 -159.4849 22.1019 -42.6485 138.9384 -176.1937 5.2647 -52.3723 129.0861 60.1385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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-0.06138 -0.03008 0.00947 0.01043 -0.00377 0.01019 0.00408 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85946 0.94966 0.87433 1.23739 1.01744 1.21283 0.48553 0.21818 0.44726 1.13232 0.85944 0.95080 0.87323 1.01417 1.23748 1.21377 0.22488 0.47214 0.45249 1.13246 0.85922 0.97714 0.82238 1.04498 1.29780 1.06787 0.31125 0.43206 0.23803 1.13246 0.85922 0.97668 0.82130 1.28876 1.05673 1.06634 0.43629 0.27708 0.27377 1.15951 0.83078 0.83807 0.77470 0.87205 0.89448 1.20977 0.06307 0.07565 0.41946 1.17435 0.81423 0.73296 0.62549 0.90540 0.80833 0.91065 0.18253 0.04053 0.14526 1.17428 0.81417 0.73252 0.67088 0.79878 0.93631 0.91922 0.03651 0.17559 0.16109 1.17427 0.81416 0.72999 0.68396 0.90804 0.85919 0.89167 0.13285 0.10452 0.14116 1.17422 0.81433 0.72710 0.67454 0.91892 0.89910 0.90600 0.21166 0.17487 0.19001 1.17463 0.81391 0.81568 0.18979 0.78835 0.81632 0.84865 0.14279 0.08679 0.11125 1.17464 0.81389 0.81660 0.19513 0.82814 0.78869 0.83358 0.09134 0.12582 0.13048 0.51530 0.29065 0.50630 0.23190 0.50467 0.26452 0.50889 0.26599 0.49619 0.22380 0.50877 0.26527 0.50826 0.24886 0.51709 0.27464 0.51281 0.26865 0.46952 0.14506 0.47221 0.15012 1.1923 0.9060 2.7746 3.1529 -61.0272 -63.5010 -68.7907 4.9649 -5.5270 0.0996 3.4124 0.9386 -4.3511 4.9649 -5.5270 0.0996 55.1532 -8.5136 0.0616 -15.8134 -24.7391 -1.3403 11.0290 -2.6508 1.3605 -12.4456 -1169.6217 -909.5246 -257.2437 27.1785 -133.1271 78.4695 -27.5324 -53.1069 -22.9242 -324.2030 -291.5498 -205.5845 15.0584 11.5563 11.7516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990214 0.000000 2.326357 5.608581 0.000000 3.090789 2.322252 3.882881 0.000000 3.127453 3.735782 3.399365 3.008682 0.000000 4.291875 4.590949 3.869354 3.489087 1.478004 0.000000 2.415997 4.567497 2.503134 3.696977 1.462605 2.533867 0.000000 3.226100 2.405385 4.284174 2.518716 1.446426 2.540499 2.507567 0.000000 4.452845 5.088801 3.469050 3.328879 2.577304 1.548618 3.254445 3.524200 0.000000 1.405244 4.666777 1.248886 3.336714 2.520526 3.409471 1.539073 3.242656 3.479549 0.000000 3.118665 1.405264 4.354540 1.247068 2.557009 3.353048 3.418637 1.543782 3.741334 3.487215 0.000000 4.898235 5.574354 4.209772 4.559569 2.105132 1.110868 2.751475 3.345146 2.178807 3.840002 4.373506 0.000000 5.023746 4.395199 4.883283 3.654995 2.088145 1.107725 3.421729 2.589473 2.182846 4.340412 3.360375 1.777746 0.000000 3.313737 5.593474 2.654408 4.561848 2.098298 2.611781 1.103773 3.405622 3.261773 2.142684 4.389960 2.398076 3.614815 0.000000 2.527343 4.643158 3.259609 4.276170 2.114575 3.400171 1.107708 2.703190 4.312720 2.153407 3.749828 3.538069 4.125754 1.796901 0.000000 3.075740 2.555067 4.574314 3.211014 2.103337 3.442513 2.632413 1.107281 4.489347 3.381450 2.136122 4.067182 3.575436 3.611133 2.359933 0.000000 4.334302 2.611987 5.279803 3.157820 2.106371 2.730906 3.387422 1.109620 3.876909 4.292940 2.133105 3.468282 2.324666 4.121212 3.548430 1.771793 0.000000 4.240983 4.451146 3.583389 2.488441 2.853158 2.198584 3.627095 3.394197 1.102272 3.555560 3.150848 3.103249 2.558552 3.920390 4.629250 4.400117 3.786251 0.000000 4.151642 5.652469 2.658700 3.734714 2.892770 2.202642 3.043595 4.028870 1.104181 2.985483 4.251739 2.531457 3.107803 2.867074 4.151148 4.840248 4.593452 1.782418 0.000000 5.556412 5.929013 4.413509 4.224460 3.502695 2.186090 4.240731 4.419341 1.106837 4.543291 4.650495 2.506295 2.494596 4.081471 5.285372 5.428576 4.569804 1.799602 1.789765 0.000000 0.995701 4.388987 2.410683 3.261857 3.951077 4.964994 3.286835 4.017191 4.851074 1.974829 3.584241 5.623224 5.701533 4.082206 3.494813 3.947778 5.109699 4.500542 4.464749 5.927524 0.000000 4.363396 0.995660 5.950458 2.402631 4.505234 5.254470 5.278567 3.283761 5.510313 5.136879 1.974389 6.296039 5.068230 6.305402 5.426523 3.487281 3.519913 4.715150 6.051685 6.319098 4.551101 0.000000 1.2703445 0.9073211 0.7141957 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= 130 130 130 130 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3761 LenP2D= 13323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.47D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.851974355500 -589.786501703442 0.065472652057 -590.047180879684 -0.260679176241 -590.017132899051 0.030047980633 -590.114492363453 -0.097359464402 -590.151349627117 -0.036857263665 -590.151520767209 -0.000171140092 -590.151540772702 -0.000020005494 -590.151542674864 -0.000001902161 -590.151519874432 0.000022800432 -590.151519423197 0.000000451234 -590.151520096293 -0.000000673096 -590.151520100327 -0.000000004034 -590.151520107795 -0.000000007467 -590.151520107899 -0.000000000104 -590.151520107916 -0.000000000017 -590.151520107910 0.000000000005 -590.151520108 17 5.880073658236e+02 -2.690799883709e+03 8.589919719121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69085867e-01 3.56430348e-01 1.09160679e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005655460 -0.025824705 0.015086980 0.021762130 0.020116655 0.010204636 -0.031454093 0.026565574 -0.059134517 -0.015611947 -0.051581251 -0.048740035 0.001852499 0.003312152 0.019973067 0.009128851 -0.004878296 -0.011556245 -0.003225012 0.014264847 -0.006004424 -0.011611834 -0.014082376 -0.001452498 0.001154325 0.003937730 -0.004708844 0.015698983 -0.009756955 0.046381844 0.007443915 0.028639100 0.041793484 -0.002300918 -0.000985892 0.004263542 -0.010439010 0.001029023 0.001308680 0.004057171 -0.010873478 -0.000889896 0.002422499 -0.001899813 0.000110184 0.008145456 0.011109489 -0.004217964 0.000696760 0.003936062 -0.001282523 0.001295757 -0.002985870 -0.000948894 -0.005019481 0.003499518 0.001612544 0.003306517 0.005344134 0.001977731 -0.000177403 0.003897396 -0.001753288 -0.002780627 -0.002783043 -0.002023564 0.059134517 0.017150607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -590.169901438527 -590.170047216781 -0.000145778254 -590.170047237964 -0.000000021183 -590.170047293438 -0.000000055473 -590.169957236948 0.000090056490 -590.169957311347 -0.000000074399 -590.169957423647 -0.000000112300 -590.169957499703 -0.000000076056 -590.169957523010 -0.000000023306 -590.169957523794 -0.000000000785 -590.169957523837 -0.000000000043 -590.169957523867 -0.000000000030 -590.169957523863 0.000000000004 -590.169957524 13 5.875399105981e+02 -2.713996367989e+03 8.710058177446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.814921 -18.810316 -18.773550 -18.766948 -14.006935 -10.039491 -10.033260 -9.952923 -9.948073 -9.928072 -9.868510 -1.021161 -1.014193 -0.942201 -0.935667 -0.855162 -0.701783 -0.691271 -0.629562 -0.570395 -0.562785 -0.519437 -0.466101 -0.454408 -0.441795 -0.433304 -0.415126 -0.407332 -0.401092 -0.381050 -0.368944 -0.357980 -0.348652 -0.341794 -0.339412 -0.329765 -0.311000 -0.294245 -0.283978 -0.272629 -0.242932 -0.236551 -0.171529 -0.056591 -0.053772 0.030629 0.037071 0.079323 0.096679 0.105222 0.114027 0.121555 0.123630 0.133284 0.142799 0.152876 0.166653 0.175148 0.187684 0.192014 0.194335 0.212087 0.216699 0.218368 0.242988 0.257241 0.281604 0.289992 0.312050 0.317493 0.342437 0.354210 0.358283 0.362833 0.366262 0.371525 0.397053 0.426378 0.432767 0.440806 0.449627 0.478916 0.486954 0.518487 0.547299 0.611728 0.618588 0.637519 0.654549 0.694417 0.716584 0.732811 0.736758 0.780212 0.798490 0.815392 0.832070 0.847163 0.868154 0.885325 0.910365 0.927298 0.935583 0.948855 0.982074 1.032355 1.040145 1.074795 1.100362 1.115079 1.128888 1.141496 1.186465 1.227416 1.354749 1.390863 1.416117 1.560065 1.601751 1.655575 1.736527 22.338873 22.389737 22.512759 22.568590 22.616562 22.655473 31.491694 41.439918 41.447519 41.525657 41.542027 29.116284 29.116330 29.116852 29.117031 22.049694 15.957871 15.957855 15.957269 15.957380 15.960097 15.956750 2.510734 2.517497 2.856602 2.860595 1.802610 1.571080 1.474759 1.675437 1.823815 1.664911 1.600371 1.348460 1.442570 1.504223 1.671990 2.225814 2.020550 1.513117 1.537372 1.382507 1.269582 1.871941 1.648314 2.117376 1.671891 1.257968 1.177386 2.354476 2.395275 2.387475 2.425068 1.924775 2.287072 2.290651 1.591194 1.505375 1.278139 1.698406 1.134999 1.291120 1.607022 2.102198 1.403618 1.488355 1.844656 1.582939 1.245247 1.379508 1.396186 1.467211 1.337280 1.486913 1.369187 1.643658 1.435980 1.666417 1.539979 1.541978 1.467363 2.523245 1.949619 1.901267 1.968603 2.320730 1.769495 2.191685 2.025243 2.022570 2.062416 2.372306 2.750243 3.136091 2.052679 2.568552 2.629711 2.529607 2.416887 2.386442 2.486118 2.519698 2.597978 2.551752 2.585900 2.836985 2.974165 2.673075 2.976794 3.023853 2.847541 2.606376 2.858680 2.894649 2.950105 2.776409 2.739060 2.877193 2.705524 2.718742 2.700522 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85939 0.95336 0.89169 1.25686 1.07273 1.11401 0.50471 0.30472 0.33450 1.13237 0.85938 0.95335 0.89096 1.17067 1.11675 1.15638 0.41237 0.35156 0.37346 1.13255 0.85914 0.97822 0.85137 1.01796 1.20785 1.14726 0.34089 0.38829 0.30921 1.13254 0.85915 0.97568 0.86067 1.11545 1.17024 1.09132 0.39987 0.40374 0.23606 1.15910 0.83138 0.80841 0.64600 0.89003 0.91641 1.28227 0.03149 0.04688 0.47237 1.17437 0.81429 0.73602 0.60833 0.92694 0.78514 0.90400 0.18519 0.07691 0.11902 1.17428 0.81422 0.73377 0.65470 0.80984 0.96827 0.87757 0.06559 0.22134 0.12786 1.17427 0.81422 0.73372 0.64753 0.89978 0.87925 0.88031 0.13970 0.14239 0.14120 1.17424 0.81437 0.72500 0.69143 0.93244 0.91385 0.86651 0.23942 0.19287 0.11902 1.17475 0.81394 0.81920 0.22452 0.73330 0.77001 0.89987 0.15326 0.06351 0.10412 1.17478 0.81393 0.82177 0.22971 0.73120 0.75178 0.91387 0.13916 0.10499 0.09595 0.51541 0.27864 0.51624 0.28516 0.51011 0.25701 0.51076 0.25661 0.50658 0.23363 0.50702 0.23740 0.50747 0.23818 0.50950 0.24975 0.50938 0.29118 0.47194 0.14805 0.47299 0.15075 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 O O O O N C C C C C C H H H H H H H H H H H -0.424345 -0.417258 -0.232754 -0.244706 -0.084329 -0.330220 -0.447455 -0.452367 -0.669158 0.243511 0.222859 0.205947 0.198600 0.232880 0.232627 0.259782 0.255581 0.254355 0.240750 0.199439 0.380004 0.376258 0.00000 5.87195901e-01 -5.14869613e-01 6.97176778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4925 -1.3087 1.7720 2.6609 -65.2341 -61.3313 -66.5307 1.9465 -4.0265 7.9584 -0.8687 3.0341 -2.1654 1.9465 -4.0265 7.9584 32.4663 -39.5805 -7.5525 10.6272 -28.3506 0.0187 1.8612 -24.5299 -15.6336 -0.4000 -956.1041 -845.2639 -426.0883 84.3686 -93.0982 68.0887 14.7561 -33.7894 -25.9576 -277.9458 -222.4417 -197.1433 47.8633 -35.1181 38.6760 0 -590.1699575 4.154E-9 7.839E-6 -0.645893,2.2557837,-1.6098907,1.4472073,-2.9935783,5.9168879 C01 [X(C6H11N1O4)] 0.5871959 -0.5148696 0.6971768 @ 0.000002217 -0.000003973 0.000002158 0.000007661 0.000005345 -0.000004085 -0.000001120 0.000000616 0.000002929 -0.000009680 0.000000291 0.000004980 -0.000024428 0.000028376 0.000001275 0.000000046 -0.000000147 0.000006595 0.000005652 -0.000003373 0.000000242 0.000019623 -0.000013027 -0.000006928 -0.000013049 -0.000004331 -0.000007002 0.000004878 -0.000009149 -0.000006169 0.000003681 -0.000005177 0.000014979 -0.000005648 0.000001863 -0.000000507 -0.000006446 -0.000000854 -0.000001282 -0.000004208 -0.000001643 0.000000094 0.000004064 0.000001063 0.000001502 0.000003309 0.000004072 0.000002349 0.000000927 0.000004201 -0.000003895 0.000019885 0.000007976 -0.000008734 -0.000010334 -0.000001502 0.000002081 -0.000006869 -0.000005966 -0.000005963 0.000003338 -0.000005700 0.000003288 0.000006502 0.000001037 0.000002094 150.06849999999997 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000219585 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29268.inp" -scrdir="/scratch/" chk=000219585-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000268 0.000058 0.145853 0.036747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.149432e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.2806948952 132 308 132 43 43 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 22 22 22 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 0 150.06849999999997 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990214 0.000000 2.326357 5.608581 0.000000 3.090788 2.322252 3.882880 0.000000 3.127453 3.735782 3.399365 3.008682 0.000000 4.291875 4.590950 3.869354 3.489087 1.478004 0.000000 2.415996 4.567497 2.503134 3.696977 1.462605 2.533868 0.000000 3.226099 2.405385 4.284173 2.518717 1.446426 2.540500 2.507567 0.000000 4.452844 5.088801 3.469050 3.328879 2.577303 1.548617 3.254445 3.524200 0.000000 1.405244 4.666778 1.248886 3.336714 2.520526 3.409471 1.539073 3.242656 3.479549 0.000000 3.118664 1.405264 4.354540 1.247068 2.557009 3.353048 3.418636 1.543782 3.741333 3.487215 0.000000 4.898234 5.574354 4.209772 4.559568 2.105132 1.110868 2.751475 3.345146 2.178806 3.840001 4.373506 0.000000 5.023745 4.395199 4.883283 3.654995 2.088144 1.107724 3.421729 2.589473 2.182845 4.340412 3.360375 1.777745 0.000000 3.313737 5.593474 2.654408 4.561847 2.098298 2.611781 1.103772 3.405621 3.261772 2.142683 4.389959 2.398075 3.614814 0.000000 2.527343 4.643158 3.259609 4.276169 2.114575 3.400171 1.107707 2.703190 4.312719 2.153406 3.749827 3.538068 4.125753 1.796901 0.000000 3.075740 2.555068 4.574314 3.211014 2.103337 3.442514 2.632413 1.107281 4.489347 3.381450 2.136122 4.067182 3.575436 3.611132 2.359933 0.000000 4.334302 2.611987 5.279802 3.157821 2.106371 2.730906 3.387422 1.109620 3.876909 4.292940 2.133105 3.468282 2.324666 4.121211 3.548430 1.771793 0.000000 4.240983 4.451145 3.583389 2.488441 2.853158 2.198584 3.627096 3.394197 1.102272 3.555560 3.150848 3.103249 2.558551 3.920390 4.629250 4.400118 3.786251 0.000000 4.151642 5.652469 2.658699 3.734714 2.892770 2.202642 3.043595 4.028870 1.104181 2.985482 4.251739 2.531457 3.107803 2.867073 4.151147 4.840249 4.593452 1.782419 0.000000 5.556411 5.929013 4.413509 4.224460 3.502694 2.186090 4.240731 4.419342 1.106837 4.543291 4.650495 2.506295 2.494596 4.081470 5.285372 5.428576 4.569804 1.799602 1.789765 0.000000 0.995701 4.388988 2.410683 3.261857 3.951077 4.964994 3.286835 4.017191 4.851073 1.974830 3.584240 5.623224 5.701533 4.082206 3.494813 3.947778 5.109699 4.500542 4.464748 5.927524 0.000000 4.363396 0.995660 5.950458 2.402631 4.505235 5.254470 5.278567 3.283761 5.510313 5.136880 1.974390 6.296039 5.068230 6.305402 5.426523 3.487282 3.519914 4.715149 6.051685 6.319098 4.551102 0.000000 C6H11NO4 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 0 150.06849999999997 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2703446 0.9073211 0.7141957 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= 3916 NPrTT= 19965 LenC2= 3761 LenP2D= 13323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.47D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.861512102876 -589.949445958929 -0.087933856053 -589.998420648401 -0.048974689472 -589.499442933138 0.498977715264 -590.133687587840 -0.634244654703 -590.154197564194 -0.020509976353 -590.169642445223 -0.015444881029 -590.169836296918 -0.000193851695 -590.169843588055 -0.000007291137 -590.169847485034 -0.000003896979 -590.169987707770 -0.000140222736 -590.169987802923 -0.000000095153 -590.169987885352 -0.000000082429 -590.169987993906 -0.000000108554 -590.169988013064 -0.000000019158 -590.169988013541 -0.000000000477 -590.169988013554 -0.000000000013 -590.169988013590 -0.000000000036 -590.169988014 18 5.875397008966e+02 -2.713995971439e+03 8.710055876332e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713811. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.55D-15 1.45D-09 XBig12= 1.17D+02 4.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 6.04D+01 1.58D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 1.51D-01 3.66D-02. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 6.59D-05 7.93D-04. 39 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 5.36D-09 7.50D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 4.19D-13 7.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.318 5.509 81.096 5.784 -2.914 77.228 162.295 10.243 122.731 30.807 -4.973 141.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665.900S 2017-11-27T22:19:28.000+01:00 -18.81492 -18.81032 -18.77354 -18.76694 -14.00698 -10.03949 -10.03326 -9.95292 -9.94808 -9.92809 -9.86852 -1.02116 -1.01419 -0.94220 -0.93566 -0.85518 -0.70178 -0.69128 -0.62957 -0.57040 -0.56279 -0.51944 -0.46611 -0.45441 -0.44180 -0.43330 -0.41513 -0.40733 -0.40110 -0.38105 -0.36895 -0.35799 -0.34865 -0.34180 -0.33941 -0.32977 -0.31100 -0.29425 -0.28398 -0.27263 -0.24293 -0.23655 -0.17155 -0.05658 -0.05377 0.03063 0.03707 0.07930 0.09667 0.10520 0.11402 0.12154 0.12362 0.13327 0.14280 0.15287 0.16665 0.17514 0.18768 0.19200 0.19433 0.21208 0.21669 0.21836 0.24298 0.25723 0.28158 0.28997 0.31202 0.31748 0.34243 0.35418 0.35827 0.36283 0.36624 0.37151 0.39704 0.42637 0.43273 0.44082 0.44962 0.47890 0.48695 0.51849 0.54730 0.61172 0.61858 0.63750 0.65454 0.69440 0.71658 0.73284 0.73672 0.78018 0.79849 0.81540 0.83204 0.84716 0.86815 0.88533 0.91036 0.92729 0.93560 0.94884 0.98208 1.03235 1.04014 1.07479 1.10036 1.11508 1.12889 1.14149 1.18647 1.22742 1.35475 1.39084 1.41612 1.56007 1.60176 1.65557 1.73652 22.33887 22.38974 22.51275 22.56858 22.61656 22.65546 31.49165 41.43991 41.44752 41.52566 41.54203 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 O O O O N C C C C C C H H H H H H H H H H H -0.424378 -0.417248 -0.232784 -0.244692 -0.084385 -0.330416 -0.447368 -0.452233 -0.669182 0.243597 0.222805 0.206008 0.198646 0.232867 0.232615 0.259752 0.255557 0.254357 0.240777 0.199451 0.379997 0.376258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N C C C C C C -0.044381 -0.040990 -0.232784 -0.244692 -0.084385 0.074239 0.018114 0.063076 0.025402 0.243597 0.222805 0.00000 -8.03549077e-01 1.21958513e-01 -6.59719379e-01 9.33176425e+01 5.50947041e+00 8.10963489e+01 5.78434828e+00 -2.91407347e+00 7.72282844e+01 -13.9474 -9.3382 -0.0005 0.0006 0.0009 9.1542 30.2895 51.1637 65.0052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2125 50.6921 64.9126 88.2876 101.4703 117.7927 170.8557 233.1287 241.8312 295.9810 371.4010 410.9445 422.3846 459.8565 471.2101 516.3148 586.1682 597.8151 632.9510 688.0853 784.8549 793.2704 806.9980 827.1155 932.6112 948.5853 988.7301 1025.1242 1068.5498 1086.0103 1105.8408 1171.9912 1212.8977 1251.1007 1255.7322 1292.3493 1333.7458 1348.5491 1356.8084 1365.9855 1378.7380 1393.1178 1413.1968 1431.8485 1458.8999 1467.9460 1495.3630 1664.5088 1676.0121 2947.1095 2966.5740 2980.5149 2985.4189 3019.2226 3034.2607 3074.1651 3080.0792 3108.9291 3508.8057 3511.3396 9.1214 6.4278 2.5541 3.5191 5.9176 4.7230 6.0416 1.2101 3.7545 3.4704 2.5314 3.3582 2.2264 2.2082 2.0967 3.8505 1.9788 2.2199 1.4099 3.5898 1.4025 2.3284 3.9328 6.2246 2.1627 2.7970 2.4639 2.7992 2.3691 1.8737 1.8189 1.8924 1.4748 1.6913 1.3596 1.8728 1.3971 1.3883 1.2826 1.4385 1.7713 1.2048 1.1139 1.0908 1.0800 1.0469 1.0552 8.3219 8.4370 1.0636 1.0617 1.0626 1.0377 1.0983 1.0981 1.1000 1.0979 1.1007 1.0642 1.0640 0.0046 0.0097 0.0063 0.0162 0.0359 0.0386 0.1039 0.0387 0.1294 0.1791 0.2057 0.3341 0.2340 0.2751 0.2743 0.6048 0.4006 0.4674 0.3328 1.0014 0.5090 0.8633 1.5090 2.5089 1.1083 1.4829 1.4192 1.7331 1.5938 1.3020 1.3105 1.5315 1.2783 1.5597 1.2632 1.8429 1.4642 1.4875 1.3912 1.5814 1.9838 1.3777 1.3107 1.3176 1.3543 1.3292 1.3902 13.5845 13.9634 5.4430 5.5053 5.5619 5.4493 5.8985 5.9568 6.1246 6.1370 6.2680 7.7199 7.7290 0.1080 0.1425 0.1568 0.4490 2.9704 3.8247 3.1146 0.1009 2.8649 1.5032 10.1683 6.6946 18.7395 10.2200 18.1651 32.9149 131.3732 89.1907 75.6828 54.4576 21.8170 4.9022 3.9721 21.7216 24.7285 8.9965 42.1672 325.5286 146.3406 80.1729 13.4902 11.0553 16.6018 19.5670 3.5778 10.1387 19.0681 9.6629 10.5029 9.5893 25.9868 33.6813 30.7093 23.1692 7.2417 9.4717 12.8155 153.9273 264.2264 70.2281 31.9107 50.9673 33.9627 28.0541 9.2418 17.1590 31.5387 17.1946 12.2560 24.0754 8 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