Gaussian 09 GINC-KIMIK2032 CBGUSER 000286910 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2077999999998 0 1 AuxInfo=1/0/N:18,20,17,19,16,15,13,14,12,11,10,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:31SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s2;s7s8;s9;s8;s10;s9;s11;s12;s13s16;s11;s14;s15s19;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17677.inp" -scrdir="/scratch/" chk=000286910.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286910 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 2 3 4 8 9 7 7 10 10 12 11 14 13 15 18 16 21 17 22 19 23 20 24 17 25 26 27 28 29 20 30 31 1.6949 1.4315 1.442 1.7569 1.3928 1.2173 1.2181 1.4951 1.3998 1.3946 1.4112 1.3995 1.3963 1.4034 1.4854 1.4047 1.1013 1.4025 1.0965 1.3964 1.0887 1.398 1.0893 1.3942 1.0923 1.0925 1.1043 1.1092 1.0947 1.399 1.0883 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 5 5 6 1 1 10 2 2 11 7 7 8 9 9 15 8 8 16 10 10 17 9 9 19 11 11 20 12 12 17 13 13 16 11 11 11 27 27 28 14 14 20 15 15 19 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 3 4 8 4 8 8 9 6 10 10 10 12 12 11 14 14 8 13 13 15 18 18 16 21 21 17 22 22 19 23 23 20 24 24 17 25 25 16 26 26 27 28 29 28 29 29 20 30 30 19 31 31 111.0644 106.0017 98.963 119.5426 112.1577 106.9831 117.4188 126.1757 117.7094 116.1135 124.4497 116.9453 118.5993 119.5297 117.5154 122.7848 119.9264 118.3309 121.7395 117.0706 121.2034 121.7259 120.4447 120.1076 119.4475 119.0022 120.167 120.8309 118.6047 120.0064 121.3877 120.9492 119.3681 119.6826 120.2148 119.5462 120.239 119.996 119.5925 120.4114 111.2164 111.413 113.4921 105.1765 107.7502 107.3525 119.9631 119.8429 120.1937 120.6261 119.6065 119.7672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 12 12 1 1 10 10 2 2 14 14 2 2 11 11 7 7 8 8 9 9 18 18 9 9 9 15 15 15 8 8 21 21 10 10 22 22 9 9 23 23 11 11 24 24 12 12 25 25 14 14 30 30 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 2 2 2 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 20 20 20 20 9 9 9 10 12 10 12 10 12 11 14 8 13 8 13 7 13 7 13 16 21 16 21 15 18 15 18 19 23 19 23 17 22 17 22 20 24 20 24 27 28 29 27 28 29 17 25 17 25 16 26 16 26 20 30 20 30 19 31 19 31 13 26 13 26 15 31 15 31 72.2634 -59.0464 -169.7083 -64.8808 116.0063 52.3196 -126.7933 -174.7558 6.1313 -92.6564 91.9502 -175.0822 5.5567 5.3296 -174.0316 2.2628 -178.3985 -178.6379 0.7008 178.6219 -1.5048 -0.5449 179.3284 -174.693 5.4307 0.4468 -179.4296 174.8074 -5.5828 -0.4245 179.1853 178.9867 -0.9846 -0.3622 179.6665 -0.1939 179.8852 179.6818 -0.2391 -58.4774 58.5159 179.8326 121.652 -121.3547 -0.038 0.0636 -179.967 -179.8105 0.1588 -0.1369 179.9837 179.8342 -0.0452 0.1416 179.9511 -179.4626 0.3469 -0.068 -179.9184 179.8526 0.0022 0.2837 -179.838 -179.6855 0.1929 0.0969 179.9471 -179.7119 0.1383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9520 LenP2D= 30498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.48D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00601 0.01060 0.01321 0.01571 0.01645 0.01665 0.01730 0.01987 0.02051 0.02072 0.02077 0.02091 0.02093 0.02103 0.02110 0.02115 0.02115 0.02117 0.02124 0.02130 0.02143 0.02813 0.05361 0.07133 0.07425 0.09097 0.09684 0.11982 0.12974 0.15862 0.15927 0.15992 0.15999 0.16000 0.16002 0.16002 0.16016 0.16044 0.16075 0.16143 0.16821 0.19489 0.21994 0.22011 0.22069 0.22943 0.23260 0.23996 0.24943 0.25010 0.25230 0.25464 0.25816 0.27475 0.29252 0.32667 0.33212 0.33265 0.33620 0.34160 0.34250 0.34371 0.34527 0.34553 0.34895 0.34926 0.34993 0.35025 0.40550 0.41585 0.41664 0.42317 0.43715 0.44454 0.44861 0.45405 0.45649 0.46009 0.46306 0.46705 0.48366 0.54198 0.59500 0.94596 0.95649 1.01537 RFO step: Lambda=-1.16095719D-07. 1 2 3 0.00224226 0.00000327 0.00000000 0.00000286 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.99702 3.07974 3.08967 3.65298 2.57745 2.43723 2.42981 2.81336 2.66607 2.65406 2.73030 2.70616 2.67078 2.66791 2.85332 2.67248 2.07012 2.66314 2.06634 2.65304 2.06819 2.67884 2.07103 2.66977 2.06838 2.06798 2.08653 2.08945 2.08349 2.68278 2.06893 2.07098 2.10271 1.81308 1.71327 2.03200 1.93886 1.81951 2.00603 2.17504 2.05530 2.05279 2.20050 1.97647 2.10507 2.08553 2.08349 2.11331 2.14470 2.04492 2.09332 2.04900 2.09722 2.13694 2.08477 2.07344 2.12493 2.08870 2.06364 2.13084 2.09282 2.06080 2.12954 2.11807 2.07862 2.08645 2.09767 2.08469 2.10081 2.09675 2.08837 2.09806 1.93979 1.93822 1.94136 1.84158 1.90517 1.89449 2.08436 2.10120 2.09762 2.10785 2.08577 2.08955 1.24036 -1.07457 -2.94128 -1.31514 1.87809 0.90476 -2.18520 3.10668 0.01672 -1.72979 1.45568 -2.95940 0.20573 0.19351 -2.92454 0.09154 -3.07422 -3.10519 0.01224 3.09005 -0.04187 -0.00306 -3.13497 -3.04737 0.08883 0.04958 -3.09741 3.05494 -0.07977 -0.04206 3.10641 3.10678 -0.03050 -0.01201 3.13390 -0.02992 3.12205 3.11720 -0.01401 -0.93593 1.10852 -3.06265 2.19998 -2.03875 0.07326 -0.00629 3.14039 3.12533 -0.01118 0.00272 -3.13642 3.13983 0.00069 0.01336 -3.13216 -3.13539 0.00228 0.00267 -3.13208 3.13384 -0.00092 0.00646 -3.13760 -3.14027 -0.00114 0.00622 3.14096 -3.13145 0.00329 0.00002 -0.00008 0.00000 0.00002 0.00002 0.00000 0.00011 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-0.00098 -0.00137 -0.00092 -0.00130 -0.00105 -0.00066 -0.00046 -0.00006 0.00050 0.00027 -0.00003 -0.00026 0.00002 0.00011 0.00034 0.00042 0.00010 0.00011 -0.00021 -0.00021 0.00041 0.00037 0.00004 0.00000 -0.00023 -0.00020 -0.00032 -0.00029 0.00174 0.00172 0.00158 0.00183 0.00182 0.00168 0.00015 0.00010 0.00039 0.00034 0.00008 0.00002 0.00011 0.00005 -0.00003 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00017 -0.00011 -0.00012 -0.00006 0.00014 0.00015 0.00010 0.00010 0.00038 -0.00002 0.00003 -0.00005 -0.00004 -0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00054 -0.00014 -0.00051 -0.00007 0.00011 -0.00006 0.00014 -0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00007 0.00000 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00000 -0.00003 0.00001 0.00003 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-0.00001 -0.00005 0.00006 0.00001 0.00003 0.00000 0.00000 0.00130 -0.00079 -0.00076 -0.00028 0.00036 -0.00005 0.00020 -0.00008 0.00016 -0.00008 0.00017 0.00008 -0.00021 0.00013 0.00000 -0.00014 -0.00020 0.00002 0.00018 0.00006 -0.00004 -0.00002 0.00010 -0.00008 -0.00001 -0.00003 0.00001 0.00003 0.00008 -0.00014 0.00006 0.00004 -0.00005 0.00001 0.00002 -0.00006 0.00004 -0.00006 0.00002 0.00004 0.00010 -0.00015 0.00002 0.00001 0.00017 -0.00014 0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00004 0.00051 0.00058 0.00104 0.00121 0.00039 0.00246 0.00163 0.00229 0.00147 -0.00090 -0.00072 -0.00147 -0.00174 -0.00158 -0.00185 -0.00134 -0.00106 -0.00045 -0.00017 0.00077 0.00042 -0.00001 -0.00036 0.00021 0.00047 0.00003 0.00029 -0.00013 -0.00015 0.00005 0.00003 0.00049 0.00037 0.00023 0.00011 -0.00008 -0.00005 -0.00035 -0.00032 0.00347 0.00345 0.00317 0.00375 0.00372 0.00345 0.00013 0.00008 0.00049 0.00044 -0.00011 -0.00003 0.00001 0.00010 -0.00008 -0.00010 -0.00006 -0.00009 0.00004 -0.00002 0.00002 -0.00005 -0.00007 -0.00016 -0.00002 -0.00010 0.00003 0.00010 0.00006 0.00013 3.99678 3.07979 3.08970 3.65268 2.57722 2.43721 2.43002 2.81362 2.66605 2.65414 2.73037 2.70629 2.67071 2.66788 2.85333 2.67241 2.07014 2.66314 2.06634 2.65298 2.06820 2.67883 2.07104 2.66980 2.06838 2.06797 2.08648 2.08951 2.08350 2.68282 2.06893 2.07097 2.10401 1.81229 1.71250 2.03171 1.93922 1.81946 2.00622 2.17496 2.05546 2.05271 2.20067 1.97654 2.10486 2.08567 2.08349 2.11317 2.14451 2.04494 2.09350 2.04906 2.09719 2.13692 2.08487 2.07335 2.12492 2.08866 2.06364 2.13087 2.09290 2.06067 2.12960 2.11811 2.07857 2.08646 2.09769 2.08463 2.10085 2.09670 2.08838 2.09810 1.93989 1.93806 1.94138 1.84159 1.90534 1.89435 2.08437 2.10117 2.09764 2.10781 2.08576 2.08959 1.24087 -1.07399 -2.94023 -1.31393 1.87848 0.90722 -2.18357 3.10897 0.01819 -1.73069 1.45496 -2.96087 0.20399 0.19194 -2.92639 0.09020 -3.07528 -3.10563 0.01208 3.09082 -0.04144 -0.00307 -3.13534 -3.04716 0.08930 0.04961 -3.09711 3.05481 -0.07992 -0.04202 3.10644 3.10726 -0.03013 -0.01178 3.13401 -0.03000 3.12200 3.11685 -0.01433 -0.93246 1.11197 -3.05948 2.20373 -2.03502 0.07671 -0.00616 3.14046 3.12582 -0.01074 0.00261 -3.13644 3.13984 0.00078 0.01329 -3.13227 -3.13545 0.00219 0.00272 -3.13210 3.13385 -0.00096 0.00638 -3.13776 -3.14029 -0.00124 0.00625 3.14106 -3.13139 0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000019 0.008165 0.002243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.570445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 2 3 4 8 9 7 7 10 10 12 11 14 13 15 18 16 21 17 22 19 23 20 24 17 25 26 27 28 29 20 30 31 2.1151 1.6297 1.635 1.9331 1.3639 1.2897 1.2858 1.4888 1.4108 1.4045 1.4448 1.432 1.4133 1.4118 1.5099 1.4142 1.0955 1.4093 1.0935 1.4039 1.0944 1.4176 1.0959 1.4128 1.0945 1.0943 1.1041 1.1057 1.1025 1.4197 1.0948 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 5 5 6 1 1 10 2 2 11 7 7 8 9 9 15 8 8 16 10 10 17 9 9 19 11 11 20 12 12 17 13 13 16 11 11 11 27 27 28 14 14 20 15 15 19 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 3 4 8 4 8 8 9 6 10 10 10 12 12 11 14 14 8 13 13 15 18 18 16 21 21 17 22 22 19 23 23 20 24 24 17 25 25 16 26 26 27 28 29 28 29 29 20 30 30 19 31 31 120.4766 103.8817 98.163 116.4248 111.0883 104.2503 114.9368 124.6205 117.7598 117.6162 126.0794 113.2432 120.6115 119.4922 119.3751 121.0839 122.8825 117.1654 119.9385 117.3993 120.1621 122.4379 119.4488 118.7991 121.7497 119.6735 118.2376 122.0884 119.9099 118.0754 122.0135 121.3564 119.096 119.545 120.1879 119.4438 120.3677 120.1352 119.6546 120.2101 111.142 111.0516 111.2318 105.5147 109.1584 108.5464 119.425 120.3901 120.1846 120.7708 119.5058 119.7222 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 12 12 1 1 10 10 2 2 14 14 2 2 11 11 7 7 8 8 9 9 18 18 9 9 9 15 15 15 8 8 21 21 10 10 22 22 9 9 23 23 11 11 24 24 12 12 25 25 14 14 30 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 2 2 2 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 20 20 20 9 9 9 10 12 10 12 10 12 11 14 8 13 8 13 7 13 7 13 16 21 16 21 15 18 15 18 19 23 19 23 17 22 17 22 20 24 20 24 27 28 29 27 28 29 17 25 17 25 16 26 16 26 20 30 20 30 19 31 19 31 13 26 13 26 15 31 15 71.0677 -61.5685 -168.5228 -75.352 107.6064 51.839 -125.2026 177.9995 0.9579 -99.1095 83.4041 -169.5609 11.7876 11.0874 -167.5641 5.2446 -176.1399 -177.914 0.7015 177.0468 -2.3987 -0.1752 -179.6207 -174.6014 5.0893 2.8409 -177.4683 175.0353 -4.5706 -2.41 177.9841 178.0053 -1.7474 -0.6879 179.5595 -1.7145 178.8805 178.6024 -0.8026 -53.625 63.5136 -175.4771 126.0497 -116.8117 4.1975 -0.3604 179.9309 179.0681 -0.6406 0.156 -179.7035 179.8988 0.0393 0.7657 -179.4596 -179.6444 0.1304 0.1532 -179.4549 179.5556 -0.0525 0.3699 -179.7714 -179.9241 -0.0654 0.3564 179.9635 -179.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2077999999998 AuxInfo=1/0/N:18,20,17,19,16,15,13,14,12,11,10,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:31SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s2;s7s8;s9;s8;s10;s9;s11;s12;s13s16;s11;s14;s15s19;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.694864 0.000000 1.431469 2.581795 0.000000 1.442028 2.509879 2.482772 0.000000 4.357056 4.292741 4.258818 5.730517 0.000000 2.612528 2.431167 2.440523 4.042111 2.171630 0.000000 3.143698 3.170056 3.168479 4.519316 1.217302 1.218076 0.000000 1.756862 2.624298 2.651921 2.577983 3.585121 2.734296 2.506582 0.000000 2.643166 1.392752 3.230040 3.026597 5.430673 3.419866 4.373000 3.946355 0.000000 2.797904 3.225852 3.280025 3.901962 2.325884 2.306998 1.495112 1.399790 4.602234 0.000000 3.488869 2.422540 3.521115 4.088290 5.608928 3.553946 4.697140 4.872590 1.411202 5.306103 0.000000 2.692951 3.634735 3.722199 2.816785 4.727524 4.125179 3.776897 1.394604 4.851133 2.402758 5.958092 0.000000 4.090721 4.499147 4.605090 5.013324 2.730277 3.555004 2.483263 2.442462 5.888777 1.396339 6.644333 2.802198 0.000000 3.447029 2.387291 4.287073 3.253114 6.625232 4.711321 5.543817 4.666600 1.399458 5.518747 2.467540 5.250199 6.701061 0.000000 4.728360 3.678753 4.747766 5.064221 6.956936 4.938606 6.086479 6.193069 2.400729 6.692685 1.403373 7.189891 8.021050 2.808614 0.000000 4.016913 4.800929 4.932190 4.215651 4.946782 4.939473 4.271335 2.429655 6.086704 2.776492 7.180927 1.404663 2.421895 6.479836 8.445636 0.000000 4.567595 5.154253 5.290410 5.132149 4.131529 4.715005 3.771641 2.812922 6.528048 2.411551 7.476011 2.426478 1.402455 7.116372 8.811666 1.394161 0.000000 3.637972 2.870235 3.203401 4.629002 4.736538 2.797766 4.000144 4.827673 2.523894 4.946082 1.485433 6.104806 6.273394 3.824025 2.523565 7.230310 7.302933 0.000000 4.699840 3.660153 5.333611 4.430579 7.786661 5.815664 6.751375 6.034565 2.404069 6.859112 2.832431 6.623441 8.065686 1.396382 2.429887 7.865741 8.511281 4.317760 0.000000 5.221799 4.154755 5.520763 5.205959 7.925236 5.904430 6.976090 6.680153 2.765163 7.357354 2.437588 7.472750 8.641200 2.420423 1.398009 8.742426 9.264390 3.807050 1.399001 0.000000 2.811091 3.850551 3.921628 2.353420 5.707225 4.810008 4.670935 2.167664 4.853732 3.407218 6.045315 1.101332 3.903451 5.013809 7.155113 2.169586 3.419414 6.396177 6.321157 7.272958 0.000000 4.963331 5.211758 5.314853 6.005510 2.413565 3.884530 2.682315 3.431509 6.570589 2.165840 7.185036 3.898612 1.096495 7.472008 8.564119 3.420697 2.178400 6.652735 8.800710 9.279251 4.999897 0.000000 3.447531 2.605944 4.559309 2.973445 6.789539 5.036798 5.680936 4.401133 2.160476 5.374315 3.444831 4.714666 6.427925 1.088706 3.897091 5.881788 6.642369 4.684074 2.172265 3.416498 4.368320 7.277492 0.000000 5.545997 4.570641 5.339449 5.982884 7.388809 5.443156 6.626414 7.011434 3.394364 7.400231 2.157679 8.088628 8.735911 3.897877 1.089342 9.333344 9.620591 2.736820 3.412748 2.156240 8.102310 9.198117 4.986401 0.000000 4.855246 5.672849 5.817249 4.787717 6.018094 6.008832 5.363583 3.414057 6.886314 3.868745 8.056276 2.163189 3.414120 7.115669 9.266526 1.092292 2.161159 8.208068 8.472399 9.448774 2.484760 4.327602 6.399529 10.194793 0.000000 5.659865 6.203406 6.354786 6.185717 4.791014 5.675903 4.643584 3.905425 7.575897 3.401955 8.523229 3.419443 2.161883 8.132726 9.857917 2.163168 1.092509 8.321737 9.524984 10.301276 4.322899 2.503941 7.617548 10.661955 2.497285 0.000000 3.768254 2.807735 3.499083 4.937364 3.909792 2.233430 3.322565 4.584989 2.839326 4.429671 2.147841 5.916676 5.658800 4.172760 3.264136 6.893987 6.786833 1.104288 4.826776 4.459631 6.373689 5.912385 4.912780 3.518366 7.916794 7.748681 0.000000 3.093946 2.882481 2.305491 4.152549 4.458485 2.453491 3.645956 4.331864 2.844928 4.511940 2.154039 5.610390 5.868277 4.173415 3.268363 6.757237 6.866139 1.109194 4.827249 4.461781 5.896987 6.300489 4.909077 3.522685 7.731574 7.900504 1.758149 0.000000 4.671623 3.954658 4.066706 5.617844 5.434069 3.683564 4.853610 5.878232 3.453502 5.924436 2.168260 7.170558 7.224697 4.634461 2.666541 8.286961 8.311361 1.094721 4.866957 4.061245 7.456891 7.520303 5.583029 2.420300 9.275216 9.313404 1.776223 1.775677 0.000000 5.496158 4.538407 6.237501 5.005735 8.728361 6.802770 7.678006 6.754710 3.394371 7.658790 3.920703 7.172341 8.801380 2.155631 3.415111 8.379159 9.120980 5.406043 1.088301 2.161723 6.753992 9.579097 2.505022 4.308599 8.877922 10.103595 5.895768 5.894194 5.935686 0.000000 6.281223 5.243517 6.524264 6.194710 8.950653 6.940692 8.030489 7.763157 3.854245 8.444123 3.418813 8.530787 9.727184 3.405729 2.155211 9.805607 10.346613 4.677235 2.157825 1.089085 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58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74094 1.22751 0.97573 1.00500 1.16332 0.37970 1.79929 1.80100 1.79835 0.20874 0.20722 0.20883 0.73883 0.76123 0.72272 0.52617 0.21034 0.43922 1.13239 0.85922 0.94244 0.94294 1.01643 1.36043 1.05814 0.25119 0.50368 0.39679 1.13254 0.85900 0.96111 1.02156 1.21459 1.02894 1.16955 0.43950 0.28510 0.36988 1.13252 0.85902 0.95916 1.01474 1.20791 1.03707 1.17089 0.44656 0.30717 0.39324 1.13260 0.85891 0.98325 0.90531 1.23361 1.10363 1.01204 0.35416 0.29047 0.29556 1.13263 0.85877 0.98395 0.93531 0.94600 1.30803 1.09633 0.12111 0.40119 0.33068 1.15947 0.83053 0.89775 0.56876 0.98621 1.01275 0.99202 0.10431 0.19912 0.22550 1.17420 0.81381 0.74597 0.54702 0.86970 0.93071 0.87284 -0.00265 0.12243 0.11820 1.17436 0.81386 0.76665 0.32457 0.73037 0.96992 0.86490 -0.02324 -0.05746 0.20757 1.17437 0.81379 0.76847 0.36180 0.90549 0.81129 0.86464 -0.16085 0.01824 0.03686 1.17439 0.81392 0.76386 0.35596 0.92764 0.91536 0.75233 -0.11608 -0.14246 0.19531 1.17438 0.81402 0.75630 0.56554 0.90146 0.89000 0.82602 -0.01238 0.11701 0.20891 1.17437 0.81402 0.75819 0.55396 0.88521 0.91214 0.82655 0.08018 0.13023 0.19048 1.17437 0.81402 0.75784 0.51989 0.93888 0.93081 0.76044 0.05802 0.13055 0.23225 1.17437 0.81403 0.75413 0.53001 0.92090 0.93867 0.76805 0.09094 0.16398 0.24917 1.17441 0.81410 0.76039 0.52888 0.89493 0.91048 0.80712 0.04823 0.14186 0.13218 1.17441 0.81410 0.76083 0.53167 0.92545 0.87785 0.80956 0.15090 0.00000 0.14286 1.17412 0.81428 0.71974 0.75643 0.94582 0.87327 0.94178 0.19473 0.15635 0.24758 1.17437 0.81416 0.75516 0.51146 0.91849 0.94097 0.76680 -0.01192 0.10589 0.24649 1.17439 0.81413 0.75724 0.51180 0.94576 0.92010 0.75334 0.14736 -0.03487 0.23875 0.50198 0.19688 0.50344 0.20247 0.51381 0.23426 0.51888 0.23767 0.51357 0.23039 0.51363 0.23301 0.50511 0.24435 0.50148 0.22112 0.51496 0.26947 0.51875 0.24782 0.51903 0.24996 4.0726 -3.3253 1.7239 5.5331 -88.8883 -122.1883 -131.9212 -10.8783 1.3879 -2.6378 25.4444 -7.8557 -17.5886 -10.8783 1.3879 -2.6378 60.9543 -55.1010 -63.6043 -7.0170 -43.7265 -0.6468 21.5799 -7.9842 -31.5439 -1.5214 -4658.8173 -1436.4271 -703.6745 -124.7596 36.2845 -64.9563 -200.8747 -84.8218 -169.6316 -1041.1116 -1081.8979 -401.7954 -61.9433 -84.6542 -16.8471 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 0 282.2077999999998 AuxInfo=1/0/N:18,20,19,15,14,11,9,2;17,16,13,12,10,8,7,5,6,3,4,1/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;s2;s7s8;s9;s8;s10;s9;s11;s12;s13s16;s11;s14;s15s19;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.115133 0.000000 1.629726 3.259820 0.000000 1.634981 2.967545 2.775024 0.000000 4.644825 4.958056 4.580992 6.146756 0.000000 2.879882 2.963878 2.853674 4.501604 2.280573 0.000000 3.374397 3.750131 3.491088 4.886036 1.289728 1.285802 0.000000 1.933076 3.061319 2.942762 2.822397 3.676877 2.859943 2.547062 0.000000 2.960868 1.363929 3.839637 3.417774 6.143809 3.997190 4.967357 4.314947 0.000000 2.989877 3.723694 3.562902 4.177183 2.380855 2.375797 1.488768 1.410824 5.055318 0.000000 3.850570 2.426538 4.217390 4.553759 6.396716 4.182160 5.355398 5.290779 1.444814 5.805714 0.000000 2.802167 3.931216 3.960758 2.904827 4.823482 4.257069 3.828133 1.404469 5.081992 2.445594 6.257174 0.000000 4.283821 4.961122 4.882135 5.244719 2.748243 3.623579 2.476931 2.445019 6.319103 1.413316 7.130561 2.831427 0.000000 3.665604 2.413961 4.727133 3.459314 7.367318 5.293440 6.145543 5.005147 1.432036 5.972780 2.504928 5.432753 7.142629 0.000000 5.045547 3.687008 5.349529 5.464929 7.787538 5.574124 6.763363 6.600099 2.440907 7.196169 1.411796 7.468364 8.517737 2.834652 0.000000 4.151495 5.111601 5.179663 4.297456 5.011794 5.056634 4.305547 2.434250 6.334217 2.818229 7.497579 1.414216 2.445633 6.690957 8.743972 0.000000 4.740027 5.541273 5.556558 5.289539 4.156098 4.803459 3.779348 2.815126 6.867824 2.440404 7.877182 2.450564 1.409273 7.450491 9.210322 1.412780 0.000000 4.028509 2.879492 3.999773 5.165900 5.472630 3.359129 4.617453 5.247132 2.561163 5.423022 1.509914 6.443693 6.745988 3.881694 2.561215 7.586490 7.716269 0.000000 4.911486 3.690788 5.754734 4.610836 8.592299 6.441094 7.397625 6.378874 2.454942 7.331192 2.878570 6.804622 8.528534 1.403929 2.466617 8.074318 8.854157 4.388013 0.000000 5.485459 4.177169 6.017538 5.493680 8.771024 6.553093 7.657749 7.063657 2.815507 7.857484 2.466887 7.706663 9.134452 2.438204 1.417581 8.999679 9.643642 3.864112 1.419668 0.000000 2.816473 4.007967 4.073350 2.288779 5.788266 4.915094 4.702167 2.157525 4.947438 3.428223 6.217451 1.095459 3.926570 5.033525 7.298858 2.197831 3.453918 6.631088 6.338284 7.355986 0.000000 5.145754 5.672413 5.565786 6.244200 2.365052 3.901033 2.635475 3.423455 7.023480 2.157653 7.694514 3.924392 1.093459 7.956146 9.099524 3.449902 2.195204 7.131966 9.319191 9.824639 5.019244 0.000000 3.572983 2.627024 4.880125 3.021699 7.444326 5.535218 6.196741 4.664701 2.173417 5.761855 3.479131 4.822849 6.809310 1.094437 3.928317 6.028122 6.919766 4.733057 2.190406 3.446152 4.303470 7.703933 0.000000 5.876506 4.583509 5.957136 6.415512 8.229995 6.064504 7.307251 7.430426 3.439317 7.909833 2.167726 8.390995 9.245205 3.930435 1.095943 9.655653 10.037312 2.772808 3.453756 2.177796 8.276945 9.745863 5.024219 0.000000 4.969817 5.926323 6.046954 4.805504 6.080439 6.129853 5.399979 3.423436 7.070419 3.912753 8.316374 2.172520 3.439132 7.245500 9.498757 1.094542 2.181163 8.526973 8.591708 9.625190 2.528814 4.362125 6.462023 10.455867 0.000000 5.833331 6.578705 6.617089 6.327808 4.796065 5.756379 4.646136 3.909453 7.908619 3.431098 8.920120 3.442947 2.170179 8.463760 10.254424 2.179301 1.094328 8.732630 9.866119 10.678966 4.363539 2.531707 7.894636 11.078269 2.516758 0.000000 4.134063 2.758685 4.307045 5.409343 4.800281 2.887342 4.042777 4.964933 2.834363 4.927702 2.168318 6.192347 6.149997 4.212148 3.320986 7.197721 7.179755 1.104145 4.896952 4.532780 6.525706 6.440896 4.933124 3.589841 8.168931 8.141274 0.000000 3.475018 2.951176 3.088533 4.734904 4.976829 2.819196 4.101494 4.761274 2.899717 4.933888 2.168358 6.016227 6.303530 4.234512 3.269933 7.179446 7.300646 1.105687 4.877894 4.484472 6.229399 6.703264 4.970582 3.511089 8.144948 8.335461 1.759203 0.000000 5.072077 3.961689 4.859242 6.175631 6.195971 4.221503 5.479889 6.314424 3.481407 6.415046 2.168218 7.533702 7.719213 4.672043 2.672713 8.667355 8.748065 1.102537 4.911405 4.087223 7.719892 8.025793 5.617902 2.424478 9.619458 9.749471 1.798263 1.792660 0.000000 5.664444 4.582140 6.582747 5.087798 9.531605 7.420178 8.313768 7.072397 3.451958 8.117136 3.973271 7.318043 9.253861 2.173666 3.456814 8.555368 9.445494 5.482702 1.094831 2.185652 6.727937 10.096883 2.538023 4.353798 8.955268 10.428066 5.974921 5.949825 5.985393 0.000000 6.534620 5.272737 6.990955 6.459120 9.819871 7.596014 8.724980 8.147183 3.911391 8.950456 3.451020 8.762787 10.230341 3.430123 2.177348 10.061421 10.730705 4.736966 2.181567 1.095914 8.365974 10.916225 4.356496 2.497749 10.657967 11.764031 5.445628 5.378102 4.767100 2.513492 0.000000 0.5929695 0.1973483 0.1675581 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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9316 LenP2D= 29383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.16D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1328.54594051733 -1328.70666647116 -0.160725953826 -1327.17632846520 1.530338005958 -1329.04190775794 -1.865579292737 -1329.18813448115 -0.146226723205 -1329.07738682893 0.110747652210 -1329.28299014734 -0.205603318404 -1329.31444246128 -0.031452313941 -1329.31783775993 -0.003395298651 -1329.31937454498 -0.001536785050 -1329.31944699117 -0.000072446185 -1329.31945525853 -0.000008267368 -1329.31952657147 -0.000071312935 -1329.31952646781 0.000000103659 -1329.31952658629 -0.000000118479 -1329.31952702081 -0.000000434521 -1329.31952726169 -0.000000240877 -1329.31952728018 -0.000000018494 -1329.31952728087 -0.000000000686 -1329.31952728099 -0.000000000121 -1329.31952728099 0.000000000000 -1329.31952728 21 1.326572330151e+03 -6.677757932384e+03 2.244265851663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60228953e+00 -1.30826346e+00 6.78245566e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036931816 -0.013971077 0.108183918 -0.011874244 -0.008142376 0.052953419 -0.018227244 0.170236238 -0.109971381 -0.037869304 -0.159992006 -0.097573708 0.050144485 0.064344214 0.053337358 -0.068944425 0.020093217 -0.015457746 0.035330833 -0.056916622 -0.016530659 0.040027079 -0.004152516 0.023162000 -0.016722115 -0.003390311 0.002536806 0.002015326 0.003461376 0.001741898 -0.002017901 0.000122136 -0.001220657 -0.002103510 -0.015628280 -0.009866967 0.006567504 0.005803734 0.006030872 0.002360868 -0.003618174 -0.000266691 -0.003143832 0.003993648 -0.000363808 0.000981092 -0.009038650 -0.005515771 0.009500821 0.002917707 0.006431182 0.012282061 0.014261561 -0.001017350 -0.005028996 -0.010242878 -0.000266005 -0.011355618 -0.001702696 -0.000143720 -0.000527562 0.004488537 0.002462688 -0.003306978 0.000000322 -0.001521759 0.002801583 -0.002174616 0.000621257 -0.001642731 0.004077744 -0.000028473 0.000272111 -0.001162689 -0.000520568 0.001159811 -0.000422828 0.000535226 -0.001611436 0.000458175 -0.000758386 -0.002312973 -0.000068647 0.002992035 -0.006882266 0.001238586 0.000170502 -0.002183873 -0.004274688 -0.000080694 -0.004620381 -0.000598141 -0.000054816 0.170236238 0.035609725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.42903638577 -1329.42907835291 -0.000041967140 -1329.42904936629 0.000028986620 -1329.42907852268 -0.000029156390 -1329.42907918851 -0.000000665826 -1329.42907990288 -0.000000714375 -1329.42907998779 -0.000000084911 -1329.42907999172 -0.000000003928 -1329.42907999225 -0.000000000527 -1329.42907999250 -0.000000000253 -1329.42907999255 -0.000000000048 -1329.42907999 11 1.324068655064e+03 -6.461832715104e+03 2.138733324074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.287405 -18.819177 -18.816262 -18.797160 -18.784329 -18.781077 -14.228397 -10.008066 -9.993492 -9.972088 -9.961742 -9.959884 -9.958531 -9.958049 -9.936782 -9.931114 -9.924158 -9.923520 -9.921367 -9.889662 -7.878887 -5.899142 -5.897530 -5.894763 -1.128998 -0.979855 -0.973148 -0.938952 -0.887530 -0.844610 -0.787198 -0.763896 -0.740346 -0.713612 -0.678909 -0.670993 -0.639911 -0.623922 -0.590957 -0.566244 -0.555574 -0.534950 -0.515921 -0.486855 -0.481087 -0.474954 -0.467286 -0.449872 -0.443867 -0.439695 -0.435818 -0.432728 -0.406476 -0.402590 -0.385756 -0.381074 -0.378653 -0.374601 -0.363707 -0.360779 -0.348295 -0.333015 -0.324203 -0.318262 -0.299402 -0.288623 -0.283934 -0.277803 -0.275857 -0.263673 -0.261793 -0.257700 -0.242182 -0.238287 -0.234088 -0.220197 -0.167421 -0.154240 -0.095743 -0.074195 -0.055623 -0.049157 -0.045032 -0.018554 0.008114 0.051284 0.061191 0.081251 0.090070 0.094291 0.101706 0.110244 0.116495 0.124221 0.129564 0.133479 0.139376 0.147276 0.155595 0.163786 0.171594 0.176051 0.190257 0.200238 0.208628 0.213368 0.223601 0.233100 0.237157 0.245420 0.246660 0.257213 0.268719 0.278557 0.293430 0.294018 0.298721 0.300489 0.317892 0.321601 0.324274 0.340484 0.343043 0.347082 0.350932 0.354900 0.357205 0.360316 0.365561 0.366859 0.374056 0.376637 0.380538 0.389289 0.396204 0.402318 0.416679 0.420191 0.438347 0.452373 0.455671 0.465496 0.474049 0.487799 0.506782 0.512721 0.529034 0.542323 0.546447 0.565681 0.569912 0.573169 0.588843 0.601336 0.605837 0.617400 0.627194 0.639654 0.643407 0.661138 0.674525 0.681695 0.687779 0.695021 0.716540 0.718891 0.736447 0.768730 0.779213 0.807971 0.816647 0.832069 0.836906 0.865741 0.877630 0.898491 0.900387 0.925055 0.931585 0.947011 0.960655 0.982192 0.991414 1.003073 1.022299 1.034256 1.065973 1.076830 1.097236 1.111821 1.116665 1.136497 1.171655 1.184643 1.206980 1.253206 1.273261 1.305808 1.346280 1.378055 1.422916 1.448076 1.544874 1.578742 1.728533 1.782161 5.084980 5.137379 5.138485 7.384546 22.218725 22.267751 22.497758 22.514860 22.526677 22.555208 22.610588 22.620053 22.628863 22.632780 22.665112 22.728372 22.753718 31.327645 41.385630 41.437036 41.442698 41.537690 41.555324 191.619741 121.097770 29.115803 29.116697 29.117615 29.118862 29.118588 22.046553 15.954272 15.953857 15.955518 15.954168 15.955670 15.954244 15.955651 15.955508 15.956155 15.954341 15.955841 15.954876 15.955565 18.406416 17.468433 17.473618 17.478285 2.502341 2.615613 2.802117 2.623062 2.881655 1.604587 1.561087 1.816443 1.756841 1.556875 1.860165 1.988298 2.338665 1.545913 1.689586 1.911314 1.524704 1.626943 2.101409 1.689716 1.691544 1.791225 1.587451 1.760428 1.817486 1.878318 1.434245 1.325556 1.617825 2.369814 1.304832 1.182872 1.304891 1.470021 1.429299 1.523844 1.290203 1.269670 1.482913 1.511055 1.569436 2.102289 1.365314 1.760143 2.293035 2.228197 2.334038 2.358705 2.525381 1.240107 2.424278 1.818276 2.686768 2.492736 1.761806 1.939395 2.662465 1.499979 1.806739 2.886209 2.848940 3.163093 2.101916 1.693139 1.538611 1.540502 1.247037 1.324079 1.487498 1.209354 1.760059 1.411747 1.432627 1.480912 1.553056 1.142627 2.127108 1.306831 1.754658 1.628427 1.460438 1.689470 1.301800 1.389471 1.304397 1.331701 1.262951 1.512968 1.538715 1.365913 1.966947 1.421024 1.578370 1.604303 1.939443 1.699550 1.946179 1.792441 1.742825 1.902525 1.624759 1.748511 1.866035 1.999276 2.004439 1.626902 2.029272 2.045222 1.874393 1.945684 1.943285 2.026594 1.589423 2.185569 2.153228 1.991853 2.013525 2.359473 2.328261 1.852142 2.080186 2.360890 2.337543 2.261683 2.366094 3.246277 2.151958 2.276469 2.153270 3.120565 1.973599 2.117861 2.327619 2.440779 2.300043 2.467530 2.678787 2.605638 2.440457 2.732002 2.345709 2.451976 2.378537 2.655034 2.637636 2.751922 2.559785 2.757160 2.675001 2.827786 2.719443 2.941613 2.918270 2.829300 2.928359 2.970024 2.899539 3.043940 2.985425 2.988421 3.065518 3.040965 2.805899 3.029531 2.967892 2.660636 2.630507 2.766204 2.918582 2.639896 2.739077 2.812381 2.744901 2.778175 4.072799 4.261845 3.353036 2.884066 4.721655 4.800878 5.293357 5.377509 13.891957 13.824861 13.843691 29.722562 57.408673 57.411388 57.408203 57.410169 57.404980 57.404848 57.396162 57.401376 57.400855 57.392596 57.387777 57.384108 57.380497 80.067080 105.857813 105.853046 105.850709 105.840225 105.837991 495.374672 1.324068655064D+03 PT6711.800S 2018-04-16T01:00:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 1.085849 -0.463658 -0.481755 -0.528284 -0.169541 -0.114008 0.023584 -0.192232 0.228492 0.405894 0.359803 -0.241263 -0.325336 -0.317067 -0.404265 -0.212575 -0.187636 -0.824092 -0.221877 -0.228001 0.301145 0.294091 0.251928 0.243449 0.256041 0.253358 0.250542 0.277404 0.215566 0.233433 0.231007 0.00000 -18.78108 -14.22840 -10.00807 -9.99349 -9.97209 -9.96174 -9.95988 -9.95853 -9.95805 -9.93678 -9.93111 -9.92416 -9.92352 -9.92137 -9.88966 -7.87889 -5.89914 -5.89753 -5.89476 -1.12900 -0.97986 -0.97315 -0.93895 -0.88753 -0.84461 -0.78720 -0.76390 -0.74035 -0.71361 -0.67891 -0.67099 -0.63991 -0.62392 -0.59096 -0.56624 -0.55557 -0.53495 -0.51592 -0.48685 -0.48109 -0.47495 -0.46729 -0.44987 -0.44387 -0.43970 -0.43582 -0.43273 -0.40648 -0.40259 -0.38576 -0.38107 -0.37865 -0.37460 -0.36371 -0.36078 -0.34829 -0.33301 -0.32420 -0.31826 -0.29940 -0.28862 -0.28393 -0.27780 -0.27586 -0.26367 -0.26179 -0.25770 -0.24218 -0.23829 -0.23409 -0.22020 -0.16742 -0.15424 -0.09574 -0.07420 -0.05562 -0.04916 -0.04503 -0.01855 0.00811 0.05128 0.06119 0.08125 0.09007 0.09429 0.10171 0.11024 0.11650 0.12422 0.12956 0.13348 0.13938 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74117 1.22715 0.98037 1.00284 1.17160 0.61664 1.79680 1.79470 1.79636 0.21066 0.20855 0.20989 0.67883 0.67976 0.68038 0.58690 0.22700 0.43943 1.13269 0.85894 0.97817 0.92301 1.01432 1.35833 0.93511 0.24890 0.49120 0.39880 1.13291 0.85886 0.98664 1.01783 1.19317 0.99094 1.05534 0.48338 0.36206 0.40134 1.13286 0.85888 0.98257 1.01220 1.18103 0.91720 1.15722 0.48498 0.33135 0.46152 1.13277 0.85881 0.99256 0.93163 1.16426 1.10078 1.01856 0.34151 0.31182 0.34300 1.13277 0.85875 0.99155 0.95174 0.88639 1.33801 1.05743 0.16029 0.43027 0.35590 1.15965 0.83047 0.89372 0.64676 0.95345 0.99066 0.96852 0.07272 0.18041 0.28116 1.17447 0.81383 0.74564 0.64420 0.80079 0.92181 0.82786 0.04825 0.10396 0.13747 1.17444 0.81392 0.77147 0.36647 0.78660 0.94173 0.80618 0.00517 -0.00520 0.19634 1.17439 0.81389 0.76658 0.37992 0.90807 0.79863 0.86551 -0.17981 -0.03745 0.07502 1.17448 0.81391 0.76640 0.39700 0.92046 0.90893 0.72089 -0.11819 -0.12476 0.18953 1.17440 0.81404 0.75878 0.55435 0.89620 0.90906 0.80584 0.01019 0.08041 0.20469 1.17440 0.81403 0.76018 0.55647 0.87387 0.93679 0.79910 0.08958 0.11791 0.19987 1.17444 0.81401 0.76222 0.53678 0.93587 0.92676 0.73244 0.04980 0.13002 0.22141 1.17440 0.81407 0.75405 0.54342 0.91803 0.92804 0.76665 0.08671 0.14959 0.24352 1.17445 0.81411 0.76145 0.53958 0.88193 0.93150 0.77985 0.04306 0.13581 0.15677 1.17442 0.81414 0.75955 0.53531 0.91771 0.89270 0.79270 0.15174 -0.02209 0.17707 1.17416 0.81433 0.72264 0.73809 0.93878 0.86465 0.93886 0.19722 0.14526 0.24116 1.17441 0.81417 0.75602 0.52658 0.91366 0.93389 0.76168 -0.01259 0.10140 0.24284 1.17446 0.81412 0.76223 0.53401 0.94533 0.91310 0.72452 0.14150 -0.02771 0.22868 0.50172 0.18715 0.50425 0.20107 0.50925 0.22945 0.51493 0.24203 0.51239 0.23430 0.51252 0.23721 0.50343 0.24493 0.50199 0.23054 0.51101 0.27610 0.51431 0.24824 0.51487 0.25081 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 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.950976 -0.339483 -0.482448 -0.519815 -0.195703 -0.163094 0.022463 -0.218276 0.142890 0.435254 0.351341 -0.207957 -0.322206 -0.283756 -0.378482 -0.218507 -0.193246 -0.775168 -0.212047 -0.210243 0.311133 0.294675 0.261303 0.243045 0.253310 0.250270 0.251643 0.267476 0.212886 0.237455 0.234313 0.00000 4.41022051e-01 -1.49558364e+00 1.06969950e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1210 -3.8014 2.7189 4.8062 -80.2998 -123.5134 -133.6426 -12.7718 3.0905 -1.5755 32.1855 -11.0281 -21.1573 -12.7718 3.0905 -1.5755 -9.5679 -76.1533 -38.0215 -27.1520 -58.2349 6.8287 12.2358 -5.7101 -21.5170 -9.9769 -5135.5294 -1652.8642 -743.9628 -204.8689 67.7886 -181.4730 -202.0280 -97.8240 -158.4950 -1192.7905 -1214.7574 -434.8569 -61.8016 -79.6140 -34.6417 0 -1329.42908 6.527E-9 2.971E-5 23.9290973,-8.1991524,-15.7299449,-9.4955282,2.2976748,-1.1713392 C01 [X(C13H11N1O5S1)] 0.4410221 -1.4955836 1.0696995 @ -0.000012970 0.000107313 -0.000093923 0.000033189 -0.000046095 0.000020813 0.000002113 -0.000086714 0.000026474 0.000003787 -0.000008590 0.000001647 -0.000011609 0.000010700 0.000003007 -0.000110105 0.000016247 -0.000022333 0.000114109 0.000021090 0.000007484 -0.000024128 0.000034819 0.000042919 -0.000006117 0.000051279 0.000011314 0.000038544 -0.000088094 0.000000417 0.000001890 -0.000012793 0.000001535 0.000018867 -0.000005965 0.000011325 -0.000017541 0.000016772 0.000016577 -0.000028772 -0.000018030 0.000000536 -0.000006189 -0.000010448 -0.000028375 -0.000012602 -0.000004838 0.000013591 0.000009456 -0.000002820 0.000004703 0.000002009 0.000011915 0.000011196 0.000017216 -0.000007780 0.000002679 -0.000006121 0.000019125 -0.000005251 0.000001376 -0.000008418 0.000008884 -0.000002227 0.000000984 0.000002103 0.000007544 0.000001849 0.000006341 0.000001990 0.000006065 -0.000011473 -0.000004068 -0.000003878 0.000011112 -0.000003917 0.000000061 0.000014520 0.000007682 -0.000003087 -0.000021532 -0.000009264 0.000004231 -0.000021403 -0.000003993 0.000000648 -0.000008271 0.000000191 0.000001539 -0.000000226 -0.000000338 0.000002915 -0.000006390 282.2077999999998 AuxInfo=1/0/N:18,20,19,15,14,11,9,2;17,16,13,12,10,8,7,5,6,3,4,1/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;s2;s7s8;s9;s8;s10;s9;s11;s12;s13s16;s11;s14;s15s19;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000286910 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2077999999998 0 1 AuxInfo=1/0/N:18,20,19,15,14,11,9,2;17,16,13,12,10,8,7,5,6,3,4,1/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;s2;s7s8;s9;s8;s10;s9;s11;s12;s13s16;s11;s14;s15s19;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18701.inp" -scrdir="/scratch/" chk=000286910-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286910 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000045 0.109617 0.030159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.6016014710 230 536 230 76 76 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 31 31 31 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 0 282.2077999999998 AuxInfo=1/0/N:18,20,19,15,14,11,9,2;17,16,13,12,10,8,7,5,6,3,4,1/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;s2;s7s8;s9;s8;s10;s9;s11;s12;s13s16;s11;s14;s15s19;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.115134 0.000000 1.629725 3.259821 0.000000 1.634981 2.967546 2.775024 0.000000 4.644824 4.958056 4.580992 6.146756 0.000000 2.879882 2.963879 2.853674 4.501604 2.280572 0.000000 3.374396 3.750131 3.491089 4.886036 1.289728 1.285803 0.000000 1.933075 3.061319 2.942761 2.822397 3.676878 2.859943 2.547062 0.000000 2.960868 1.363929 3.839638 3.417775 6.143809 3.997190 4.967357 4.314947 0.000000 2.989877 3.723694 3.562902 4.177183 2.380855 2.375798 1.488767 1.410824 5.055317 0.000000 3.850570 2.426538 4.217391 4.553760 6.396716 4.182160 5.355399 5.290779 1.444815 5.805714 0.000000 2.802168 3.931216 3.960758 2.904827 4.823482 4.257069 3.828133 1.404469 5.081993 2.445594 6.257175 0.000000 4.283821 4.961122 4.882135 5.244719 2.748243 3.623579 2.476931 2.445019 6.319103 1.413316 7.130561 2.831427 0.000000 3.665605 2.413962 4.727133 3.459314 7.367318 5.293440 6.145544 5.005147 1.432036 5.972780 2.504929 5.432753 7.142629 0.000000 5.045547 3.687008 5.349529 5.464929 7.787538 5.574123 6.763363 6.600098 2.440907 7.196168 1.411795 7.468364 8.517736 2.834652 0.000000 4.151494 5.111601 5.179663 4.297455 5.011794 5.056634 4.305546 2.434250 6.334217 2.818228 7.497579 1.414215 2.445633 6.690957 8.743971 0.000000 4.740028 5.541273 5.556558 5.289540 4.156098 4.803459 3.779347 2.815126 6.867824 2.440404 7.877183 2.450564 1.409273 7.450491 9.210322 1.412780 0.000000 4.028510 2.879492 3.999774 5.165901 5.472629 3.359129 4.617453 5.247132 2.561164 5.423022 1.509914 6.443693 6.745988 3.881695 2.561215 7.586490 7.716269 0.000000 4.911487 3.690789 5.754734 4.610836 8.592299 6.441095 7.397625 6.378874 2.454942 7.331192 2.878570 6.804623 8.528534 1.403929 2.466618 8.074318 8.854157 4.388013 0.000000 5.485460 4.177169 6.017538 5.493680 8.771024 6.553094 7.657749 7.063657 2.815508 7.857484 2.466888 7.706663 9.134452 2.438205 1.417582 8.999679 9.643642 3.864113 1.419668 0.000000 2.816473 4.007967 4.073349 2.288779 5.788265 4.915094 4.702166 2.157524 4.947438 3.428222 6.217452 1.095459 3.926569 5.033525 7.298858 2.197830 3.453918 6.631088 6.338285 7.355987 0.000000 5.145754 5.672413 5.565786 6.244200 2.365052 3.901033 2.635474 3.423455 7.023480 2.157653 7.694514 3.924391 1.093458 7.956146 9.099524 3.449902 2.195204 7.131966 9.319192 9.824639 5.019243 0.000000 3.572983 2.627024 4.880125 3.021698 7.444326 5.535218 6.196741 4.664700 2.173416 5.761854 3.479132 4.822849 6.809310 1.094437 3.928318 6.028121 6.919766 4.733057 2.190407 3.446152 4.303470 7.703933 0.000000 5.876507 4.583509 5.957136 6.415512 8.229995 6.064504 7.307252 7.430426 3.439318 7.909833 2.167725 8.390996 9.245205 3.930435 1.095943 9.655653 10.037312 2.772809 3.453756 2.177797 8.276946 9.745863 5.024220 0.000000 4.969818 5.926323 6.046954 4.805504 6.080440 6.129854 5.399979 3.423437 7.070419 3.912753 8.316375 2.172521 3.439133 7.245500 9.498757 1.094543 2.181163 8.526974 8.591709 9.625191 2.528815 4.362125 6.462023 10.455868 0.000000 5.833331 6.578705 6.617089 6.327808 4.796065 5.756380 4.646135 3.909453 7.908618 3.431098 8.920120 3.442946 2.170180 8.463760 10.254423 2.179301 1.094328 8.732630 9.866119 10.678966 4.363538 2.531707 7.894635 11.078269 2.516758 0.000000 4.134064 2.758685 4.307046 5.409344 4.800281 2.887342 4.042777 4.964933 2.834364 4.927702 2.168318 6.192347 6.149996 4.212149 3.320986 7.197721 7.179755 1.104145 4.896952 4.532781 6.525707 6.440895 4.933125 3.589842 8.168932 8.141274 0.000000 3.475018 2.951176 3.088533 4.734904 4.976828 2.819196 4.101494 4.761273 2.899718 4.933888 2.168358 6.016228 6.303530 4.234512 3.269933 7.179446 7.300646 1.105687 4.877894 4.484473 6.229399 6.703264 4.970582 3.511089 8.144948 8.335461 1.759203 0.000000 5.072077 3.961689 4.859243 6.175631 6.195971 4.221503 5.479889 6.314423 3.481407 6.415046 2.168217 7.533702 7.719213 4.672043 2.672711 8.667354 8.748065 1.102536 4.911405 4.087223 7.719892 8.025793 5.617902 2.424478 9.619459 9.749471 1.798263 1.792660 0.000000 5.664444 4.582140 6.582747 5.087798 9.531605 7.420178 8.313769 7.072397 3.451958 8.117136 3.973272 7.318043 9.253861 2.173666 3.456814 8.555368 9.445494 5.482703 1.094831 2.185652 6.727937 10.096883 2.538023 4.353798 8.955269 10.428066 5.974921 5.949825 5.985393 0.000000 6.534620 5.272736 6.990954 6.459120 9.819871 7.596014 8.724980 8.147182 3.911391 8.950455 3.451019 8.762787 10.230341 3.430123 2.177348 10.061420 10.730704 4.736967 2.181567 1.095913 8.365974 10.916224 4.356496 2.497748 10.657967 11.764031 5.445628 5.378102 4.767099 2.513492 0.000000 C13H11NO5S 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 0 282.2077999999998 AuxInfo=1/0/N:18,20,19,15,14,11,9,2;17,16,13,12,10,8,7,5,6,3,4,1/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;s2;s7s8;s9;s8;s10;s9;s11;s12;s13s16;s11;s14;s15s19;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5929694 0.1973483 0.1675580 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= 10731 NPrTT= 55067 LenC2= 9316 LenP2D= 29383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.16D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1328.55759776020 -1328.69965467925 -0.142056919050 -1322.96646199049 5.733192688763 -1328.76379710698 -5.797335116488 -1328.90744091808 -0.143643811096 -1329.17177568934 -0.264334771269 -1329.34812428974 -0.176348600392 -1329.40929056270 -0.061166272968 -1329.39049890097 0.018791661734 -1329.39668531686 -0.006186415892 -1329.42335496430 -0.026669647436 -1329.42841232421 -0.005057359909 -1329.42887417024 -0.000461846028 -1329.42891394918 -0.000039778944 -1329.42891769619 -0.000003747011 -1329.42905342104 -0.000135724854 -1329.42905122392 0.000002197127 -1329.42905354292 -0.000002319007 -1329.42905383326 -0.000000290340 -1329.42905403784 -0.000000204579 -1329.42905411514 -0.000000077297 -1329.42905411801 -0.000000002874 -1329.42905411860 -0.000000000588 -1329.42905411894 -0.000000000338 -1329.42905411893 0.000000000015 -1329.42905411895 -0.000000000024 -1329.42905412 26 1.324068820780e+03 -6.461833116272e+03 2.138733639902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035409. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 2.88D+03 4.65D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.32D+03 7.70D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 5.46D+00 3.36D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 3.68D-03 5.25D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 6.91D-07 6.20D-05. 22 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 7.97D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 1.07D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.518 10.494 209.788 -9.027 5.781 117.083 967.649 29.203 541.373 -164.551 0.020 379.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2382.400S 2018-04-16T01:10:10.000+02:00 -88.28739 -18.81920 -18.81627 -18.79715 -18.78432 -18.78106 -14.22840 -10.00807 -9.99349 -9.97209 -9.96174 -9.95988 -9.95853 -9.95805 -9.93678 -9.93111 -9.92416 -9.92352 -9.92136 -9.88966 -7.87887 -5.89913 -5.89751 -5.89475 -1.12900 -0.97985 -0.97315 -0.93895 -0.88752 -0.84461 -0.78720 -0.76390 -0.74034 -0.71361 -0.67891 -0.67099 -0.63991 -0.62392 -0.59095 -0.56624 -0.55557 -0.53495 -0.51592 -0.48686 -0.48108 -0.47495 -0.46728 -0.44987 -0.44386 -0.43969 -0.43582 -0.43273 -0.40647 -0.40259 -0.38575 -0.38107 -0.37865 -0.37460 -0.36370 -0.36078 -0.34829 -0.33301 -0.32420 -0.31826 -0.29940 -0.28863 -0.28394 -0.27780 -0.27586 -0.26366 -0.26179 -0.25770 -0.24218 -0.23828 -0.23408 -0.22020 -0.16742 -0.15424 -0.09575 -0.07419 -0.05561 -0.04916 -0.04502 -0.01853 0.00812 0.05129 0.06120 0.08125 0.09007 0.09429 0.10171 0.11025 0.11650 0.12422 0.12956 0.13348 0.13937 0.14727 0.15561 0.16379 0.17159 0.17606 0.19027 0.20025 0.20864 0.21336 0.22362 0.23310 0.23719 0.24544 0.24666 0.25722 0.26873 0.27857 0.29345 0.29401 0.29875 0.30049 0.31786 0.32158 0.32427 0.34050 0.34306 0.34711 0.35093 0.35493 0.35718 0.36036 0.36558 0.36686 0.37406 0.37663 0.38057 0.38930 0.39622 0.40234 0.41668 0.42019 0.43836 0.45238 0.45569 0.46549 0.47407 0.48779 0.50681 0.51270 0.52904 0.54234 0.54644 0.56568 0.56992 0.57317 0.58885 0.60134 0.60585 0.61742 0.62720 0.63964 0.64341 0.66112 0.67453 0.68169 0.68776 0.69503 0.71653 0.71888 0.73647 0.76875 0.77927 0.80798 0.81667 0.83207 0.83690 0.86573 0.87763 0.89849 0.90039 0.92508 0.93159 0.94703 0.96066 0.98219 0.99142 1.00310 1.02231 1.03428 1.06599 1.07682 1.09723 1.11182 1.11666 1.13650 1.17168 1.18464 1.20699 1.25322 1.27327 1.30580 1.34627 1.37806 1.42292 1.44808 1.54490 1.57873 1.72855 1.78213 5.08498 5.13741 5.13853 7.38455 22.21873 22.26775 22.49776 22.51486 22.52668 22.55521 22.61059 22.62005 22.62887 22.63278 22.66511 22.72837 22.75372 31.32764 41.38564 41.43705 41.44269 41.53770 41.55532 191.61976 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 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.951257 -0.339491 -0.482502 -0.519929 -0.195696 -0.163068 0.022480 -0.218175 0.142738 0.435192 0.351331 -0.208158 -0.322222 -0.283624 -0.378551 -0.218520 -0.193200 -0.775045 -0.212059 -0.210249 0.311165 0.294687 0.261321 0.243063 0.253300 0.250257 0.251621 0.267447 0.212853 0.237466 0.234310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O N C C C C C C C C C C C C C 0.951257 -0.339491 -0.482502 -0.519929 -0.195696 -0.163068 0.022480 -0.218175 0.142738 0.435192 0.351331 0.103007 -0.027536 -0.022303 -0.135487 0.034781 0.057057 -0.043124 0.025407 0.024061 0.00000 -4.26800688e-01 -1.13915517e+00 -1.44737027e+00 3.81518032e+02 1.04939704e+01 2.09788050e+02 -9.02726045e+00 5.78137736e+00 1.17082670e+02 -8.9825 -5.9676 -0.0019 -0.0018 -0.0014 2.0084 16.2465 23.6282 23.8578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9027 23.4603 23.7246 37.7427 57.5349 74.0695 96.7081 111.2811 118.7975 146.6794 157.6399 180.0981 208.7210 224.3478 246.0578 298.7798 305.8749 325.8588 370.8026 387.1414 420.4970 433.8942 442.2029 453.8143 501.0598 519.8826 527.5366 543.7685 577.6360 623.1718 655.4148 670.3886 711.0344 719.7596 737.9632 786.5750 787.2942 790.5924 808.6512 842.9179 867.4034 902.3199 906.3458 954.8392 983.1531 987.3107 987.8560 990.5390 1009.4441 1031.2000 1034.5990 1039.4936 1094.0350 1106.6004 1136.9407 1171.0279 1173.7049 1200.2167 1208.4458 1212.5360 1251.7327 1276.0700 1370.0629 1380.2335 1396.4920 1401.9984 1416.3560 1425.7138 1440.0691 1450.6031 1457.4219 1473.3673 1546.1359 1577.1007 1589.5747 1591.6822 2992.6293 3072.4592 3102.0522 3129.5947 3144.2279 3145.0668 3156.2213 3159.2592 3171.3752 3177.2478 3185.3235 4.5241 8.0059 7.4483 4.9518 1.3599 3.2576 9.8133 4.9434 6.1538 6.1994 8.9872 7.8556 4.2822 8.2021 8.0777 4.6841 6.1777 5.8054 10.2621 8.8535 5.2931 4.8791 5.0141 3.4003 4.8128 5.5539 6.5455 4.3007 6.1305 6.9924 5.2636 8.6252 1.9604 3.7215 4.0347 5.7114 2.2214 1.3859 10.3877 4.9740 1.3339 2.7629 2.2727 1.4005 1.6719 3.9217 1.6052 1.3583 1.3539 2.5882 2.0556 1.5954 2.3591 1.7972 1.7856 1.1031 1.0700 2.3529 6.6110 4.9729 1.4582 1.5912 5.0199 7.7334 8.2992 1.3316 1.8771 2.3405 2.3735 1.0858 1.9116 1.3625 5.3783 6.3704 7.0770 5.7657 1.0374 1.0952 1.1010 1.0867 1.0906 1.0883 1.0906 1.0948 1.0948 1.0991 1.0986 0.0007 0.0026 0.0025 0.0042 0.0027 0.0105 0.0541 0.0361 0.0512 0.0786 0.1316 0.1501 0.1099 0.2432 0.2881 0.2464 0.3405 0.3632 0.8313 0.7818 0.5514 0.5412 0.5777 0.4126 0.7119 0.8844 1.0732 0.7492 1.2052 1.5999 1.3322 2.2839 0.5839 1.1359 1.2946 2.0820 0.8112 0.5104 4.0021 2.0822 0.5913 1.3254 1.1000 0.7523 0.9521 2.2523 0.9229 0.7852 0.8128 1.6215 1.2964 1.0157 1.6636 1.2967 1.3599 0.8912 0.8685 1.9970 5.6881 4.3078 1.3462 1.5266 5.5517 8.6801 9.5360 1.5421 2.2186 2.8030 2.9000 1.3461 2.3923 1.7426 7.5752 9.3354 10.5356 8.6063 5.4742 6.0914 6.2420 6.2710 6.3522 6.3427 6.4009 6.4382 6.4873 6.5373 6.5673 0.6558 1.9552 4.3274 0.3914 1.7047 6.4051 0.0539 0.3571 21.9256 0.1365 3.5134 1.1616 23.7433 3.6476 0.7651 1.4033 5.1150 23.8136 30.7688 35.3446 27.2347 9.4628 17.0667 37.4016 50.1745 1.3869 1.1381 9.5856 2.8788 4.1206 11.6018 14.3773 20.3554 13.8268 3.7294 18.4654 29.2953 49.1144 98.8549 1.8930 0.9304 30.5605 32.8990 0.9572 2.2651 2.5294 4.1009 0.7629 0.1570 1.1011 4.4570 7.7720 52.7178 9.4272 6.8625 17.5814 2.6602 30.0472 105.8687 132.5781 8.8243 1.1531 20.2710 153.9090 14.3887 17.6006 7.5770 37.1210 31.6598 12.0818 25.3322 47.3507 14.3861 19.6399 13.4300 59.8054 7.3632 8.5222 28.1217 4.9723 14.9386 14.4821 0.7315 30.6254 17.3637 19.7390 9.6535 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.05 -0.04 0.02 -0.09 -0.04 0.03 -0.04 -0.04 -0.04 -0.05 -0.03 0.00 0.02 0.20 0.03 -0.01 -0.02 0.01 0.01 0.07 -0.01 0.00 -0.03 0.02 -0.03 0.00 0.00 0.02 0.03 -0.02 0.02 -0.10 -0.02 0.01 -0.07 -0.02 0.05 0.05 0.06 -0.03 0.15 -0.02 0.07 -0.04 -0.03 0.04 -0.06 -0.03 0.06 0.00 -0.07 0.04 -0.28 0.06 0.01 0.21 0.02 0.06 0.11 -0.02 -0.01 -0.11 -0.01 0.06 0.10 0.09 -0.07 0.22 -0.05 0.11 -0.12 -0.04 0.05 -0.10 -0.03 0.08 0.01 0.05 -0.02 -0.40 -0.20 0.10 -0.37 -0.09 0.05 -0.24 0.09 0.01 0.33 0.02 0.10 0.16 -0.02 -0.05 0.13 -0.07 0.03 0.11 -0.08 -0.16 0.21 -0.01 -0.06 0.03 0.14 0.01 -0.21 0.03 -0.03 0.29 0.08 -0.01 0.02 0.01 -0.01 0.05 -0.06 0.03 0.03 0.06 0.00 -0.02 -0.04 0.06 -0.11 0.00 0.00 0.03 0.11 0.02 -0.13 -0.07 0.02 0.08 -0.04 0.06 -0.20 0.03 0.02 -0.07 0.09 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