Gaussian 09 GINC-KIMIK2023 CBGUSER 000015040 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 388.3579609999999 0 1 AuxInfo=1/0/N:11,12,13,14,20,18,19,17,16,15,5,3,4,2,1,9,10,8,7,6/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,18.1,20.4/rA:32ClClClClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s9;s9;s10;s10;s7;s1s15;s2s15;s3s17;s4s16;s5s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11678.inp" -scrdir="/scratch/" chk=000015040.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015040 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 35 35 35 35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 6 7 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 19 16 17 18 19 20 7 8 9 10 15 11 12 13 14 21 22 23 24 25 26 27 28 29 30 31 32 16 17 19 18 20 20 1.7374 1.7373 1.7418 1.7418 1.7429 1.6299 1.5126 1.6827 1.6707 1.3692 1.466 1.4676 1.4601 1.461 1.0922 1.0958 1.0948 1.0964 1.0913 1.0948 1.0868 1.0995 1.0942 1.0941 1.0892 1.0974 1.3935 1.3937 1.3949 1.3949 1.3949 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 7 8 8 9 6 6 6 11 6 6 13 9 9 9 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 7 7 16 1 1 15 2 2 15 3 3 17 4 4 16 5 5 18 6 6 6 6 6 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 15 11 12 12 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 17 17 15 19 19 15 18 18 17 20 20 16 20 20 18 19 19 110.1626 104.0947 104.7385 113.3067 115.5072 108.0909 125.8569 117.5215 116.681 108.3664 119.4989 119.6236 110.3928 113.3025 110.8246 110.0218 108.4265 107.6756 106.3003 109.1812 114.6553 110.7078 106.9834 106.3083 108.6168 115.195 108.3217 113.0259 102.4164 111.2004 105.6239 111.1916 112.0408 111.2604 110.554 107.1903 104.2937 119.9104 119.9078 120.1819 118.5457 121.5429 119.9113 118.5449 121.5436 119.9115 119.6764 120.327 119.9966 119.6799 120.319 120.0011 120.0023 120.0001 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 6 6 12 12 12 6 6 6 11 11 11 6 6 6 14 14 14 6 6 6 13 13 13 7 7 17 17 7 7 16 16 1 1 15 15 2 2 15 15 3 3 17 17 4 4 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 15 15 15 11 12 11 12 11 12 13 14 13 14 13 14 16 17 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 1 19 1 19 2 18 2 18 4 20 4 20 3 20 3 20 5 19 5 19 5 18 5 18 -58.2089 -179.9958 66.6067 -50.9803 177.7595 -170.6586 58.0812 59.9953 -71.2649 -69.462 149.0708 51.8984 -89.5688 179.9991 38.5319 89.9974 -90.0081 -66.4942 171.3622 54.0907 68.4552 -53.6884 -170.9599 -152.6164 87.3863 -35.9145 72.0064 -47.9908 -171.2917 19.5487 -94.4112 148.9093 164.2565 50.2966 -66.3829 54.629 -69.649 174.0342 -90.0287 145.6933 29.3764 -0.0004 -179.9947 -179.9949 0.0108 -0.0027 -179.9956 179.9917 -0.0011 0.0209 179.9879 -179.9849 -0.0179 -0.0273 -179.9941 179.9654 -0.0015 0.0232 -179.9723 179.9898 -0.0057 -0.0133 179.9822 -179.9801 0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 66880 LenC2= 11667 LenP2D= 34371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.57D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00214 0.00280 0.00415 0.00706 0.00886 0.01130 0.01431 0.01932 0.02041 0.02125 0.02159 0.02162 0.02169 0.02172 0.02223 0.02312 0.02981 0.04436 0.07160 0.07236 0.07310 0.07487 0.07538 0.07623 0.07638 0.07680 0.08211 0.11535 0.13500 0.14799 0.15592 0.15754 0.15821 0.15888 0.15955 0.16020 0.16072 0.16209 0.16397 0.16478 0.16823 0.16987 0.20183 0.21728 0.22190 0.22380 0.24935 0.24998 0.25042 0.25056 0.25106 0.25186 0.25515 0.26530 0.27508 0.29589 0.30633 0.31211 0.31302 0.31595 0.31640 0.33691 0.33895 0.34081 0.34106 0.34166 0.34314 0.34429 0.34538 0.34644 0.34710 0.34875 0.35254 0.35781 0.36572 0.37208 0.37503 0.37611 0.39182 0.41738 0.43532 0.44372 0.44877 0.46884 0.47841 0.48368 0.51978 0.54837 0.68102 RFO step: Lambda=-5.12889431D-07. 1 2 3 0.00219935 0.00000187 0.00000000 0.00000343 0.00000318 0.00000318 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 A53 A54 A55 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 3.39479 3.40558 3.40014 3.39886 3.39754 3.48322 3.01729 3.26843 3.26082 2.61267 2.79136 2.79815 2.79123 2.78522 2.09128 2.09632 2.07479 2.09595 2.09054 2.08315 2.08290 2.09083 2.09445 2.09168 2.08205 2.09392 2.68579 2.68484 2.66778 2.66610 2.67418 2.67468 1.91565 1.67322 1.92577 2.18281 1.94887 1.79335 2.10340 2.14940 2.05156 1.99955 2.07812 2.13036 2.03002 1.89020 1.95362 1.92352 1.89432 1.89710 1.90404 1.94851 1.90324 1.92666 1.89490 1.89680 1.89267 1.90900 1.90660 1.94332 1.90001 1.90437 1.90004 1.90963 1.91992 1.94077 1.89763 1.89705 1.89818 2.11849 2.10143 2.06116 2.06999 2.10087 2.11218 2.06482 2.10104 2.11731 2.09723 2.09496 2.09100 2.09583 2.09229 2.09506 2.09573 2.09783 2.08962 -0.39870 -2.67787 1.75621 0.61481 -2.97613 -1.46504 1.22721 2.57703 -1.01392 -1.83217 0.98096 0.30333 3.11647 2.68326 -0.78679 1.51000 -1.70257 -2.55559 1.63994 -0.48241 1.02327 -1.06438 3.09645 -1.67943 2.51001 0.43243 1.05079 -1.04296 -3.12054 -0.30054 -2.37854 1.80554 -3.13220 1.07297 -1.02612 2.40429 0.32077 -1.78315 -1.05728 -3.14080 1.03846 -0.03993 3.08324 -3.11214 0.01103 0.05470 -3.08115 3.12761 -0.00824 -0.02006 3.11711 3.14028 -0.00573 0.00496 -3.13561 3.14070 0.00013 0.00144 -3.13516 -3.14117 0.00541 -0.00206 3.13453 -3.13924 -0.00265 0.00000 -0.00006 0.00002 -0.00001 0.00002 0.00021 -0.00014 0.00009 -0.00022 0.00001 -0.00002 -0.00001 -0.00010 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00005 -0.00005 -0.00002 0.00006 -0.00002 0.00004 -0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00004 0.00009 0.00012 -0.00007 -0.00005 0.00006 -0.00006 -0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00003 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00006 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00011 -0.00008 -0.00004 0.00051 -0.00026 0.00027 -0.00037 0.00005 0.00021 -0.00007 -0.00030 0.00002 0.00006 -0.00002 -0.00005 0.00004 0.00007 -0.00009 0.00006 0.00000 0.00001 0.00007 0.00005 -0.00004 0.00008 -0.00016 -0.00005 0.00011 0.00005 0.00007 0.00048 0.00039 -0.00047 -0.00059 0.00013 0.00002 -0.00012 0.00065 -0.00024 -0.00006 0.00029 -0.00050 0.00000 0.00012 -0.00031 0.00001 0.00009 0.00001 0.00009 0.00007 0.00000 0.00011 0.00002 -0.00012 -0.00008 -0.00006 0.00026 0.00011 -0.00022 -0.00011 0.00001 0.00021 -0.00033 0.00018 -0.00040 -0.00010 0.00043 -0.00017 0.00002 0.00017 -0.00005 0.00006 -0.00001 0.00008 0.00008 -0.00016 0.00002 -0.00007 0.00005 -0.00008 0.00016 -0.00008 -0.00002 -0.00001 0.00004 -0.00009 0.00016 0.00008 -0.00165 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0.00026 0.00001 0.00004 -0.00013 -0.00001 -0.00017 0.00002 0.00013 -0.00018 -0.00005 0.00008 0.00000 -0.00029 0.00021 0.00007 -0.00005 0.00007 -0.00002 0.00010 -0.00001 -0.00009 -0.00005 0.00001 0.00005 0.00010 -0.00006 -0.00004 0.00004 -0.00007 0.00004 -0.00201 -0.00186 -0.00182 -0.00022 -0.00046 0.00037 0.00013 0.00053 0.00029 0.00006 -0.00020 0.00020 -0.00006 0.00024 -0.00002 0.00130 0.00118 -0.00096 -0.00098 -0.00112 -0.00079 -0.00082 -0.00095 -0.00134 -0.00131 -0.00120 -0.00157 -0.00154 -0.00143 -0.00079 -0.00079 -0.00061 -0.00060 -0.00060 -0.00042 -0.00138 -0.00141 -0.00138 -0.00159 -0.00161 -0.00159 -0.00031 -0.00020 -0.00020 -0.00008 0.00029 0.00008 0.00016 -0.00005 0.00003 0.00024 -0.00008 0.00012 -0.00001 -0.00007 0.00021 0.00015 0.00001 -0.00017 0.00007 -0.00011 0.00000 0.00018 -0.00021 -0.00002 -0.00006 -0.00029 -0.00003 -0.00010 0.00003 0.00105 -0.00035 0.00017 -0.00064 0.00004 0.00003 -0.00014 -0.00026 0.00002 0.00002 -0.00001 -0.00003 0.00006 0.00010 -0.00006 0.00007 0.00001 0.00002 0.00008 0.00004 -0.00007 0.00014 -0.00019 -0.00003 0.00017 -0.00002 0.00009 0.00021 0.00001 0.00037 -0.00044 -0.00002 -0.00004 -0.00011 0.00055 -0.00005 -0.00017 0.00036 -0.00041 -0.00023 -0.00016 -0.00028 0.00014 0.00025 -0.00005 0.00011 0.00015 0.00003 0.00019 -0.00007 -0.00009 -0.00022 0.00019 0.00027 0.00016 -0.00035 -0.00012 -0.00016 0.00023 -0.00020 0.00000 -0.00046 -0.00002 0.00043 -0.00046 0.00024 0.00024 -0.00010 0.00013 -0.00003 0.00018 0.00007 -0.00025 -0.00004 -0.00006 0.00010 0.00002 0.00010 -0.00012 0.00001 -0.00009 0.00007 -0.00210 -0.00170 -0.00174 -0.00187 -0.00110 -0.00193 -0.00116 -0.00149 -0.00072 -0.00039 -0.00139 0.00013 -0.00087 -0.00049 -0.00149 -0.00034 -0.00013 0.00117 0.00114 0.00109 0.00040 0.00037 0.00032 -0.00127 -0.00130 -0.00116 -0.00038 -0.00041 -0.00027 0.00010 0.00025 0.00017 0.00108 0.00124 0.00116 -0.00184 -0.00131 -0.00172 -0.00271 -0.00218 -0.00259 -0.00015 0.00006 -0.00035 -0.00014 -0.00012 -0.00018 0.00005 -0.00001 0.00034 0.00042 0.00013 0.00021 0.00005 0.00003 0.00011 0.00009 -0.00003 -0.00004 -0.00001 -0.00003 -0.00006 -0.00004 -0.00014 -0.00012 3.39473 3.40529 3.40011 3.39877 3.39757 3.48427 3.01694 3.26860 3.26018 2.61270 2.79139 2.79801 2.79097 2.78524 2.09130 2.09631 2.07475 2.09601 2.09064 2.08309 2.08297 2.09084 2.09447 2.09176 2.08209 2.09385 2.68593 2.68465 2.66775 2.66628 2.67415 2.67478 1.91587 1.67323 1.92614 2.18237 1.94885 1.79331 2.10329 2.14994 2.05150 1.99938 2.07848 2.12995 2.02980 1.89004 1.95334 1.92366 1.89456 1.89705 1.90415 1.94866 1.90327 1.92684 1.89483 1.89671 1.89245 1.90919 1.90687 1.94348 1.89965 1.90425 1.89989 1.90987 1.91973 1.94077 1.89717 1.89703 1.89861 2.11803 2.10167 2.06139 2.06990 2.10100 2.11214 2.06500 2.10111 2.11706 2.09719 2.09489 2.09110 2.09585 2.09239 2.09493 2.09574 2.09774 2.08969 -0.40081 -2.67956 1.75447 0.61294 -2.97723 -1.46697 1.22604 2.57553 -1.01464 -1.83256 0.97957 0.30346 3.11559 2.68277 -0.78829 1.50966 -1.70270 -2.55442 1.64108 -0.48132 1.02367 -1.06401 3.09677 -1.68069 2.50871 0.43127 1.05041 -1.04337 -3.12081 -0.30044 -2.37829 1.80572 -3.13112 1.07421 -1.02496 2.40245 0.31947 -1.78487 -1.05999 3.14021 1.03588 -0.04008 3.08329 -3.11249 0.01089 0.05459 -3.08133 3.12767 -0.00825 -0.01972 3.11753 3.14041 -0.00552 0.00501 -3.13558 3.14081 0.00023 0.00141 -3.13520 -3.14119 0.00538 -0.00212 3.13449 -3.13938 -0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000039 0.008096 0.002200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.835790e-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 2 3 4 5 6 6 6 6 7 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 19 16 17 18 19 20 7 8 9 10 15 11 12 13 14 21 22 23 24 25 26 27 28 29 30 31 32 16 17 19 18 20 20 1.7964 1.8022 1.7993 1.7986 1.7979 1.8432 1.5967 1.7296 1.7256 1.3826 1.4771 1.4807 1.4771 1.4739 1.1067 1.1093 1.0979 1.1091 1.1063 1.1024 1.1022 1.1064 1.1083 1.1069 1.1018 1.1081 1.4213 1.4208 1.4117 1.4108 1.4151 1.4154 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 7 8 8 9 6 6 6 11 6 6 13 9 9 9 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 7 7 16 1 1 15 2 2 15 3 3 17 4 4 16 5 5 18 6 6 6 6 6 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 15 11 12 12 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 17 17 15 19 19 15 18 18 17 20 20 16 20 20 18 19 19 109.7589 95.8686 110.3387 125.0657 111.6622 102.7514 120.5159 123.1513 117.5455 114.566 119.0675 122.0604 116.3118 108.3007 111.9342 110.2097 108.5363 108.6956 109.0936 111.6414 109.0478 110.3893 108.5697 108.6785 108.442 109.3777 109.24 111.3442 108.8625 109.1124 108.8646 109.4139 110.0036 111.1978 108.7262 108.693 108.7576 121.3805 120.4034 118.0956 118.6018 120.3709 121.0188 118.3054 120.3807 121.3131 120.1626 120.0321 119.8053 120.0823 119.8792 120.038 120.0764 120.1968 119.7261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 8 9 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 6 6 12 12 12 6 6 6 11 11 11 6 6 6 14 14 14 6 6 6 13 13 13 7 7 17 17 7 7 16 16 1 1 15 15 2 2 15 15 3 3 17 17 4 4 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 15 15 15 11 12 11 12 11 12 13 14 13 14 13 14 16 17 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 1 19 1 19 2 18 2 18 4 20 4 20 3 20 3 20 5 19 5 19 5 18 5 -22.8439 -153.4304 100.6232 35.2262 -170.5195 -83.9405 70.3137 147.6527 -58.0931 -104.9755 56.2051 17.3797 178.5603 153.7395 -45.0799 86.5167 -97.5499 -146.4247 93.9614 -27.6403 58.6292 -60.9847 177.4136 -96.2241 143.8128 24.7764 60.2059 -59.7572 -178.7936 -17.2194 -136.2805 103.4501 -179.4621 61.4768 -58.7926 137.7558 18.3789 -102.1672 -60.5774 180.0457 59.4995 -2.2881 176.6564 -178.3123 0.6322 3.1343 -176.537 179.199 -0.4723 -1.1496 178.5974 179.9245 -0.3285 0.2844 -179.657 179.9489 0.0075 0.0825 -179.6313 -179.976 0.3102 -0.1179 179.5956 -179.8654 -DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3579609999999 AuxInfo=1/0/N:11,12,13,14,20,18,19,17,16,15,5,3,4,2,1,9,10,8,7,6/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,18.1,20.4/rA:32ClClClClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s9;s9;s10;s10;s7;s1s15;s2s15;s3s17;s4s16;s5s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377251 0.000000 6.268588 3.166363 0.000000 3.166402 6.268318 5.442842 0.000000 5.453131 5.453042 3.145897 3.145741 0.000000 3.663983 3.664221 6.082141 6.081744 6.980288 0.000000 2.926238 2.926272 5.106929 5.106766 5.899303 1.629909 0.000000 3.198023 4.817605 6.704568 5.639745 7.011651 1.512574 2.577603 0.000000 4.604522 4.604770 7.393543 7.393242 8.445643 1.682652 2.612221 2.670802 0.000000 4.994953 3.000649 5.545950 6.847898 7.050160 1.670722 2.614094 2.693631 2.714509 0.000000 5.455663 4.347753 7.372763 8.083971 8.806211 2.694480 3.033549 3.992129 1.466011 3.230372 0.000000 5.700811 5.749283 8.571574 8.538549 9.660239 2.683809 3.982609 3.219812 1.467595 3.329569 2.378838 0.000000 5.209868 2.880392 4.675382 6.397673 6.180574 2.706591 3.249388 3.253544 4.088951 1.460112 4.620596 4.698939 0.000000 6.283815 4.073840 6.716755 8.263129 8.424250 2.709071 3.926164 3.566245 3.081038 1.461029 3.474424 3.075373 2.398589 0.000000 2.697116 2.697153 4.015238 4.015015 4.530125 2.673139 1.369178 3.210798 3.948681 3.252778 4.343126 5.256975 3.281864 4.701602 0.000000 1.737429 4.001154 4.531691 2.717637 4.021009 3.509559 2.391505 3.485226 4.789047 4.354048 5.394298 6.031612 4.243278 5.791028 1.393507 0.000000 4.001302 1.737324 2.717682 4.531529 4.020967 3.509735 2.391624 4.240274 4.789216 3.434205 4.921299 6.052297 3.088393 4.822023 1.393681 2.415984 0.000000 4.526903 2.738567 1.741847 4.022917 2.722956 4.763044 3.663929 5.244929 6.137150 4.626665 6.313125 7.377078 3.943229 5.988552 2.413928 2.789862 1.394927 0.000000 2.738594 4.526669 4.023053 1.741809 2.723035 4.762766 3.663751 4.655551 6.136905 5.344966 6.688351 7.359985 4.900505 6.793027 2.413714 1.394857 2.789737 2.416099 0.000000 4.029594 4.029391 2.726426 2.726394 1.742851 5.279184 4.156452 5.418194 6.710254 5.458377 7.079073 7.949303 4.773660 6.878226 2.787274 2.416116 2.416008 1.394886 1.395018 0.000000 6.178003 4.041309 7.186546 8.587607 8.964102 3.032778 3.485058 4.434068 2.146829 2.963009 1.092194 2.737150 4.315749 2.922195 4.666263 5.870155 4.964749 6.344481 7.075431 7.277312 0.000000 6.140080 5.376239 8.403006 8.917077 9.791209 3.637429 3.986814 4.774207 2.119454 4.259347 1.095770 2.583126 5.679324 4.308898 5.315397 6.276524 5.953422 7.336807 7.601280 8.062082 1.774876 0.000000 5.036542 3.877974 6.778215 7.509887 8.160811 2.887927 2.594622 4.228917 2.108720 3.529955 1.094768 3.336585 4.751812 4.116097 3.797949 4.851954 4.347619 5.703774 6.096913 6.455111 1.765644 1.752891 0.000000 6.162611 6.604016 9.465020 9.158602 10.469873 3.573718 4.675901 4.015379 2.100772 4.381832 2.713106 1.096392 5.769461 4.123846 6.002347 6.696578 6.883077 8.222055 8.066449 8.743467 3.246767 2.462503 3.643264 0.000000 6.569959 5.766493 8.698522 9.257071 10.091342 3.206529 4.532333 3.918106 2.163544 3.304442 2.599908 1.091277 4.664934 2.603553 5.762506 6.689834 6.348313 7.681048 7.965513 8.400793 2.514899 2.798709 3.661916 1.758386 0.000000 5.537951 6.162917 8.759906 8.326447 9.607957 2.762013 4.246389 2.764495 2.118646 3.463724 3.341871 1.094787 4.643588 3.236894 5.391530 5.993401 6.261542 7.499763 7.277224 7.944977 3.689412 3.636268 4.195497 1.753495 1.775455 0.000000 4.471192 2.842737 4.066002 5.346353 5.176338 2.814936 2.958934 3.112813 4.411441 2.159646 5.027451 5.212099 1.086790 3.368805 2.595949 3.359281 2.435912 3.110346 3.876094 3.770910 4.908970 6.103649 4.974174 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|32 H 1S|2S 0.74385 1.22399 0.97507 1.00905 1.10048 0.91423 1.80083 1.78446 1.80240 0.22668 0.22840 0.22712 0.90852 0.69579 0.92132 0.83285 0.55021 0.92983 0.74384 1.22400 0.97494 1.00905 1.09576 0.91376 1.79575 1.79104 1.80140 0.22729 0.22779 0.22737 0.84179 0.78062 0.90672 0.74708 0.66510 0.91021 0.74384 1.22401 0.97487 1.00931 1.09605 0.91519 1.80120 1.78439 1.80244 0.22687 0.22840 0.22735 0.91082 0.69474 0.91949 0.85664 0.56020 0.94519 0.74384 1.22400 0.97489 1.00931 1.09712 0.91267 1.79644 1.79031 1.80119 0.22730 0.22784 0.22746 0.84966 0.77107 0.90355 0.76989 0.66015 0.92334 0.74384 1.22401 0.97487 1.00935 1.09660 0.91284 1.78255 1.80394 1.80149 0.22860 0.22660 0.22745 0.67079 0.94635 0.90717 0.52593 0.89898 0.92910 0.74215 1.22746 0.95233 1.02839 1.01892 0.13402 1.83063 1.83341 1.83172 0.16558 0.16460 0.16506 0.56979 0.60714 0.58483 0.34938 0.22330 0.22916 1.13207 0.85967 0.91220 0.92510 0.99507 1.34290 1.18986 0.22926 0.50815 0.45413 1.13254 0.85915 0.95390 0.99329 1.16131 1.11297 1.11346 0.43480 0.39032 0.40441 1.15927 0.83101 0.81474 0.81307 0.93144 1.18120 0.96066 0.14638 0.41997 0.15994 1.15913 0.83116 0.79961 0.77019 0.92650 1.02261 1.16286 0.12618 0.23547 0.39142 1.17422 0.81432 0.73329 0.68847 0.97057 0.89869 0.83507 0.23073 0.14896 0.11751 1.17422 0.81432 0.73308 0.68799 0.80719 0.96141 0.93329 0.10574 0.18127 0.22378 1.17422 0.81429 0.73273 0.69560 0.87488 0.93799 0.88901 0.15637 0.20338 0.17542 1.17423 0.81438 0.73418 0.69335 0.82857 0.93065 0.94284 0.09958 0.19551 0.21008 1.17428 0.81390 0.76611 0.16086 0.77805 0.93889 0.86738 0.01670 -0.47094 0.13962 1.17428 0.81388 0.73759 0.68923 0.91750 0.83240 0.86935 0.10243 0.01136 0.24087 1.17428 0.81386 0.73666 0.64293 0.89003 0.85900 0.87286 0.08913 0.06430 0.25035 1.17428 0.81391 0.73426 0.65349 0.91473 0.82091 0.88001 -0.02765 -0.06775 0.21598 1.17428 0.81389 0.73414 0.66721 0.88952 0.85554 0.86860 -0.03010 -0.07797 0.21994 1.17428 0.81390 0.73231 0.68171 0.80954 0.93084 0.87503 -0.03093 -0.05481 0.21733 0.51914 0.26382 0.51408 0.24981 0.51335 0.21411 0.51482 0.23537 0.52144 0.25801 0.51219 0.21711 0.52021 0.21524 0.51802 0.22914 0.51409 0.23693 0.51785 0.23692 0.52076 0.24840 0.51355 0.23544 -3.7172 3.9314 -0.5236 5.4358 -141.2532 -163.8357 -159.4300 -8.5594 1.9086 6.7885 13.5864 -8.9961 -4.5903 -8.5594 1.9086 6.7885 -260.5870 8.0212 -8.9035 -48.5719 8.8120 -5.5320 -55.3323 9.9331 1.4178 -10.3883 -7132.3757 -2863.3664 -792.5295 13.0902 -9.2087 -30.0985 70.6263 -20.7789 71.8439 -1735.1892 -1367.6756 -633.1305 36.0409 -13.4881 -18.6618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3579609999999 AuxInfo=1/0/N:11,12,13,14,20,18,19,17,16,15,5,3,4,2,1,9,10,8,7,6/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,18.1,20.4/rA:32ClClClClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s9;s9;s10;s10;s7;s1s15;s2s15;s3s17;s4s16;s5s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534569 0.000000 6.419032 3.226334 0.000000 3.221697 6.418814 5.566611 0.000000 5.569752 5.572861 3.216651 3.215694 0.000000 3.758254 3.933838 6.343192 6.224668 7.199883 0.000000 3.027801 3.001929 5.217160 5.229732 6.031616 1.843240 0.000000 3.557136 4.661170 6.402288 5.627475 6.775075 1.596679 2.817231 0.000000 4.156875 5.129354 7.748325 7.131425 8.501123 1.729580 2.653472 2.951944 0.000000 5.412549 3.664122 6.466811 7.590412 7.993822 1.725554 2.930194 2.749719 2.699345 0.000000 3.670138 5.739905 8.130906 6.818931 8.534863 2.822684 2.935441 3.851080 1.477125 4.049025 0.000000 5.393273 6.280168 9.009039 8.401862 9.832623 2.748212 4.075413 3.657255 1.480717 3.167589 2.488582 0.000000 6.177186 3.856285 6.258198 7.896405 7.930505 2.763292 3.913684 3.067329 4.049538 1.477054 5.410319 4.361122 0.000000 6.284484 3.758067 6.897654 8.542708 8.775954 2.801754 3.472633 4.130544 3.127351 1.473876 4.313746 3.496880 2.506778 0.000000 2.773399 2.773888 4.122195 4.119848 4.650549 2.810170 1.382565 3.145696 3.931207 3.825986 4.111844 5.322501 4.413959 4.520727 0.000000 1.796446 4.091281 4.623017 2.788081 4.106730 3.621418 2.444968 3.488204 4.582117 4.948232 4.473131 5.948595 5.481567 5.790043 1.421259 0.000000 4.088387 1.802154 2.789056 4.616808 4.102846 3.709589 2.432738 4.028824 5.002099 4.190909 5.348740 6.326324 4.458576 4.733616 1.420754 2.437301 0.000000 4.619891 2.794637 1.799277 4.105347 2.790177 4.960499 3.726607 4.967871 6.307225 5.477456 6.566218 7.634418 5.525698 6.087170 2.468300 2.823756 1.410842 0.000000 2.790101 4.620261 4.107479 1.798602 2.792056 4.892719 3.733285 4.535435 5.977250 6.077246 5.871493 7.322125 6.380925 6.943055 2.465939 1.411727 2.818214 2.447890 0.000000 4.107612 4.110652 2.790805 2.788310 1.797898 5.451896 4.233900 5.182170 6.721312 6.303161 6.788873 8.070192 6.402013 7.072250 2.852651 2.448817 2.444946 1.415114 1.415381 0.000000 4.654416 6.266165 8.833482 7.767625 9.409121 3.662156 3.707014 4.850769 2.105511 4.578320 1.106658 2.720106 6.020254 4.507287 4.952555 5.413556 6.088913 7.350222 6.799010 7.658798 0.000000 3.522423 6.601263 8.767746 6.743747 8.817973 3.378176 3.663033 4.005882 2.153295 4.773039 1.109325 2.795296 6.025997 5.234064 4.655566 4.713956 5.998168 7.109364 6.059793 7.137578 1.798844 0.000000 3.007996 5.150221 7.331223 6.015728 7.651757 2.892674 2.312876 3.902103 2.123173 4.222801 1.097931 3.429028 5.533682 4.489532 3.344027 3.658250 4.591427 5.743247 5.025128 5.925109 1.791390 1.798019 0.000000 5.382586 7.106552 9.639078 8.430250 10.154420 3.315321 4.679769 3.814061 2.152684 4.008379 2.785783 1.109130 5.049943 4.543360 5.814697 6.209055 6.936995 8.166157 7.553681 8.437558 3.118685 2.634749 3.793257 0.000000 6.118116 6.762595 9.647935 9.198221 10.605250 3.607180 4.667576 4.700530 2.117910 3.814520 2.741237 1.106268 5.089340 3.724374 6.001045 6.692654 6.965555 8.320914 8.092345 8.819526 2.504432 3.153081 3.724616 1.798748 0.000000 5.965144 6.137074 8.910885 8.780762 9.953318 2.764448 4.357905 3.556486 2.131916 2.647595 3.434086 1.102354 3.623642 3.061674 5.535181 6.287333 6.367234 7.669265 7.601481 8.215028 3.716386 3.800497 4.245572 1.796798 1.791808 0.000000 5.780429 4.281461 6.245219 7.342201 7.533819 2.747425 4.011138 2.441788 4.213287 2.115877 5.518721 4.544168 1.102224 3.435750 4.312001 5.150519 4.469826 5.390091 5.966157 6.072817 6.280347 5.962432 5.630908 5.022284 5.437095 3.862842 0.000000 7.146985 4.785737 7.229021 8.961972 8.997198 3.581294 4.893581 3.883470 4.583053 2.117288 6.025452 4.555647 1.106420 2.782709 5.496300 6.557410 5.540670 6.600869 7.476135 7.497287 6.527889 6.619829 6.298859 5.234044 5.190073 3.627236 1.796553 0.000000 6.496618 3.165218 5.463034 7.874780 7.473267 3.384752 4.063970 3.732223 4.768857 2.145178 6.021973 5.271348 1.108336 2.796029 4.341449 5.510984 4.033488 4.996820 6.253187 6.034909 6.612468 6.726614 5.973422 6.027194 5.928324 4.608296 1.800913 1.801547 0.000000 7.249626 4.696482 7.801263 9.559008 9.773913 3.618531 4.538483 4.802907 3.772430 2.117068 5.036563 3.717973 2.778014 1.106868 5.586204 6.829089 5.768934 7.090139 7.979236 8.095426 5.121041 5.892711 5.377951 4.743180 3.818779 3.057681 3.767904 2.595316 3.165692 0.000000 5.988734 4.143064 7.305200 8.491357 8.991411 2.826935 3.272804 4.356231 2.579889 2.120661 3.544958 3.037697 3.441494 1.101774 4.511373 5.708115 4.938581 6.342789 6.960786 7.234029 3.557313 4.541145 3.764871 4.131763 3.046949 2.932111 4.232444 3.771103 3.793708 1.795022 0.000000 6.592670 3.030822 6.211431 8.542393 8.397034 3.410201 3.607794 4.679580 3.967648 2.140362 4.998858 4.542029 2.798025 1.108057 4.444122 5.821450 4.339892 5.630650 6.841976 6.764592 5.189535 5.982427 4.959581 5.584404 4.743125 4.157686 3.787912 3.181047 2.631001 1.799753 1.796344 0.000000 0.3063251 0.1474748 0.1093081 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 66880 LenC2= 11479 LenP2D= 33481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -3287.81864177344 -3287.23622035544 0.582421418002 -3287.87774622803 -0.641525872587 -3288.25334463989 -0.375598411858 -3288.27417789261 -0.020833252724 -3288.29331380925 -0.019135916637 -3288.29371229803 -0.000398488784 -3288.29415402188 -0.000441723852 -3288.29417014724 -0.000016125357 -3288.29417145278 -0.000001305540 -3288.29436307144 -0.000191618665 -3288.29436349192 -0.000000420479 -3288.29436309182 0.000000400102 -3288.29436403557 -0.000000943750 -3288.29436406183 -0.000000026260 -3288.29436406479 -0.000000002962 -3288.29436406509 -0.000000000299 -3288.29436406521 -0.000000000116 -3288.29436406506 0.000000000150 -3288.29436406507 -0.000000000014 -3288.29436407 20 3.279768108617e+03 -1.323136008030e+04 3.940870509966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46246642e+00 1.54675099e+00 -2.05983168e-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 32 17 17 17 17 17 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007615145 -0.024251394 -0.000928074 -0.007693250 0.024603790 -0.021878991 0.010494859 0.025842328 -0.000629267 0.015855306 -0.020527449 0.006113259 0.026393349 0.004233714 0.005619446 -0.032912042 0.006165111 0.006146582 0.030320423 0.002618992 -0.054579410 0.010199947 -0.053407815 0.062403935 -0.028234766 0.015136391 -0.021246205 0.001316725 0.042370886 0.008520067 0.012497977 -0.004281237 -0.019941820 -0.006072030 -0.025450127 0.008739991 -0.002690365 -0.001774223 0.030644165 -0.006527346 0.006725937 -0.001127023 -0.004635179 -0.001172339 0.001966533 0.002225181 0.000488304 -0.002055682 0.008913717 -0.003742411 -0.003945940 -0.004926898 -0.003969912 -0.001314620 -0.004222266 0.002664865 -0.001496721 -0.003919061 -0.001070384 -0.000730003 -0.003859837 0.011732628 0.002351325 -0.004996732 -0.004283237 0.000297218 0.004993948 0.000655172 -0.002599831 -0.002185820 -0.004303325 -0.004379819 -0.002773561 0.010088052 -0.000148624 0.001882833 -0.002519395 0.005683328 0.006813160 -0.002925482 -0.007022964 -0.002766070 -0.000346838 0.010121612 0.002006762 0.003231221 -0.006748259 -0.007849097 -0.003224008 0.007044254 -0.006600681 -0.002020924 -0.006704357 0.006565957 0.002713107 0.001825895 0.062403935 0.015431342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3288.37092598583 -3288.37099116148 -0.000065175651 -3288.37098408741 0.000007074072 -3288.37099220143 -0.000008114019 -3288.37153335654 -0.000541155108 -3288.37153472094 -0.000001364408 -3288.37153338160 0.000001339340 -3288.37153553685 -0.000002155250 -3288.37153559336 -0.000000056509 -3288.37153559755 -0.000000004191 -3288.37153559777 -0.000000000215 -3288.37153559789 -0.000000000120 -3288.37153559783 0.000000000056 -3288.37153559791 -0.000000000078 -3288.37153560 14 3.277774465857e+03 -1.303378298145e+04 3.843713839240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V V V V -100.733055 -100.730859 -100.729732 -100.728549 -100.727496 -76.503020 -18.807864 -18.743471 -14.036367 -14.033412 -10.012964 -10.007247 -10.006349 -10.005973 -10.001961 -10.000460 -9.939970 -9.936856 -9.931330 -9.930418 -9.211843 -9.209702 -9.208563 -9.207387 -9.206312 -7.038228 -7.036285 -7.035171 -7.033984 -7.032805 -7.023861 -7.022892 -7.021552 -7.020653 -7.020396 -7.019506 -7.019243 -7.018316 -7.018090 -7.017447 -6.472674 -4.689873 -4.688573 -4.687804 -0.981108 -0.902373 -0.872846 -0.853191 -0.843303 -0.836892 -0.817911 -0.796453 -0.784328 -0.763096 -0.688257 -0.678806 -0.665306 -0.661344 -0.650741 -0.589603 -0.578214 -0.573104 -0.526621 -0.504792 -0.486698 -0.467693 -0.464255 -0.436343 -0.431990 -0.425416 -0.422709 -0.420151 -0.416683 -0.409784 -0.401765 -0.390430 -0.388303 -0.373144 -0.364900 -0.364236 -0.355513 -0.353766 -0.349343 -0.346092 -0.343528 -0.324683 -0.309218 -0.308085 -0.306163 -0.300773 -0.295106 -0.283853 -0.283062 -0.279542 -0.263670 -0.260404 -0.244817 -0.234534 -0.228576 -0.212578 -0.208971 -0.100032 -0.082859 -0.077371 -0.043247 -0.041388 -0.024561 -0.000250 0.005425 0.022905 0.043822 0.055414 0.059994 0.074450 0.086501 0.089606 0.103547 0.105957 0.115281 0.133742 0.139475 0.149674 0.154719 0.165105 0.175011 0.176434 0.181309 0.187825 0.189165 0.191437 0.193940 0.213872 0.216093 0.224075 0.229063 0.237486 0.246546 0.257009 0.260813 0.275576 0.294321 0.314314 0.320390 0.325661 0.328434 0.331249 0.337737 0.339328 0.343940 0.351313 0.354828 0.358607 0.364920 0.372106 0.375829 0.388330 0.395454 0.412293 0.418817 0.451858 0.472193 0.482171 0.487561 0.498819 0.499682 0.515987 0.524993 0.534340 0.557367 0.568116 0.579483 0.592609 0.599940 0.614581 0.619844 0.640297 0.648910 0.662535 0.664817 0.666965 0.678222 0.684658 0.702493 0.715200 0.719812 0.731480 0.740790 0.750480 0.768850 0.776878 0.791321 0.813611 0.835294 0.850020 0.866319 0.876017 0.885207 0.904176 0.909048 0.922920 0.929400 0.944932 0.958449 0.984607 0.990969 0.998502 1.022906 1.034367 1.048119 1.074305 1.081815 1.087583 1.103971 1.113950 1.130700 1.141927 1.148432 1.154875 1.166087 1.181180 1.205166 1.246835 1.267236 1.283027 1.321699 1.402075 1.597175 1.736938 4.696586 4.715967 4.773080 5.815371 5.822386 5.846804 5.850062 5.858262 5.866965 5.879837 5.884779 5.888656 5.892366 5.896473 5.907450 5.920737 5.971291 6.008941 6.269776 8.592770 8.799188 8.849272 8.922875 8.950963 22.182395 22.497584 22.501769 22.511478 22.521057 22.567463 22.571819 22.615725 22.632714 22.754861 31.440886 31.476817 41.510815 41.544074 166.634302 217.467566 217.703890 217.760485 217.844290 217.866417 137.016872 137.016830 137.016833 137.016827 137.016832 106.133391 29.116781 29.118672 22.048527 22.048890 15.956398 15.955661 15.955606 15.955416 15.954868 15.954991 15.958326 15.958129 15.958231 15.958250 21.398453 21.398362 21.398373 21.398366 21.398421 20.478524 20.478283 20.478264 20.478255 20.478363 20.497844 20.498659 20.498069 20.498667 20.498108 20.498694 20.498077 20.498707 20.498226 20.498404 15.608632 14.675158 14.671547 14.676709 2.488618 2.348196 1.981710 2.274037 1.912269 2.382292 2.591773 2.906840 3.067335 2.528573 2.309983 2.511670 1.455068 1.492214 1.910001 1.616135 1.999520 2.084523 1.879166 1.382498 1.737751 1.452665 1.958019 1.651732 1.905576 1.306660 1.985021 1.405258 1.496166 1.169815 1.832578 1.967102 2.198785 1.444436 1.094375 1.076695 1.532920 1.401100 1.533367 1.308943 1.614059 2.137617 2.264381 2.272209 2.303764 2.369107 2.319581 2.405574 2.515748 2.221749 2.646912 2.186427 2.159307 2.047932 2.120319 1.754822 1.850848 2.771310 2.166873 1.828457 2.786517 2.927860 2.994331 2.932058 2.700568 2.931526 2.363896 2.018486 2.085881 1.283323 1.390960 1.389090 1.272053 1.247876 1.422936 1.314601 1.204830 1.310454 1.215844 1.562171 1.301125 1.508020 1.408729 1.491601 1.202687 1.414654 1.551814 1.608358 1.578050 1.848471 1.583926 1.489356 1.719617 1.561072 1.503894 1.356949 1.286272 1.224601 1.726574 1.899935 2.100171 2.077574 2.400761 2.724567 2.594981 1.852672 1.786794 2.314637 1.517701 2.036214 2.666264 1.769539 1.919939 2.206247 2.221985 2.430049 2.466025 2.321779 2.379603 2.654969 3.500184 2.417471 2.423908 2.034203 2.552436 2.636384 2.649705 2.897348 2.868181 2.493266 2.985132 2.733109 2.852342 2.947504 2.952919 2.949117 2.882988 2.781300 2.942415 2.856445 3.052045 2.948717 2.750436 2.838717 2.820401 2.727773 2.743273 2.836734 3.033605 2.821997 2.900741 3.047768 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|32 H 1S|2S 0.74385 1.22399 0.97506 1.00943 1.09773 0.92026 1.79670 1.79010 1.80025 0.22725 0.22813 0.22760 0.85220 0.76457 0.89060 0.79820 0.69348 0.90955 0.74385 1.22400 0.97492 1.00970 1.09545 0.91969 1.79925 1.78680 1.80109 0.22712 0.22851 0.22761 0.88387 0.72120 0.90026 0.84983 0.64302 0.93327 0.74385 1.22399 0.97506 1.00954 1.09787 0.91619 1.79707 1.78944 1.80054 0.22742 0.22824 0.22769 0.85540 0.75566 0.89316 0.80376 0.68450 0.91976 0.74385 1.22398 0.97508 1.00951 1.09827 0.91624 1.79961 1.78644 1.80098 0.22717 0.22852 0.22762 0.88840 0.71696 0.89902 0.84464 0.63302 0.92626 0.74385 1.22399 0.97506 1.00954 1.09834 0.91537 1.78029 1.80405 1.80270 0.22904 0.22681 0.22746 0.63824 0.94502 0.92130 0.52221 0.92412 0.95415 0.74223 1.22734 0.95395 1.02736 1.02545 0.23052 1.82957 1.83131 1.82843 0.16566 0.16518 0.16600 0.55526 0.57754 0.54137 0.30785 0.23966 0.22673 1.13239 0.85935 0.93842 0.93278 0.97424 1.29929 1.14018 0.24788 0.50879 0.47110 1.13272 0.85903 0.96637 1.00555 1.12646 1.07658 1.10762 0.44952 0.42652 0.43514 1.15923 0.83122 0.80381 0.78688 0.91248 1.21145 0.93465 0.19029 0.48940 0.18483 1.15925 0.83119 0.80559 0.78382 1.11861 0.98406 0.95362 0.39945 0.25657 0.18044 1.17428 0.81440 0.73494 0.68989 0.97805 0.92869 0.76823 0.21923 0.18279 0.08112 1.17429 0.81439 0.73500 0.68462 0.79293 0.95009 0.92925 0.08956 0.20708 0.18379 1.17427 0.81442 0.73374 0.69421 0.92706 0.97205 0.77893 0.18476 0.20945 0.08482 1.17428 0.81440 0.73535 0.68439 0.90988 0.82986 0.93794 0.17418 0.11168 0.19237 1.17436 0.81401 0.76640 0.22372 0.78759 0.90983 0.85227 -0.00975 -0.29785 0.09760 1.17440 0.81392 0.73759 0.70321 0.87893 0.82902 0.85501 0.01144 0.03904 0.21504 1.17440 0.81391 0.73631 0.70925 0.89466 0.80523 0.86310 0.03923 0.02947 0.23314 1.17439 0.81396 0.73509 0.66470 0.87982 0.82819 0.85643 -0.05884 -0.02618 0.20681 1.17439 0.81396 0.73550 0.66693 0.89499 0.81105 0.85741 -0.06253 -0.02672 0.20855 1.17437 0.81397 0.73188 0.69699 0.78084 0.91065 0.87395 -0.02994 -0.03582 0.20621 0.51095 0.26737 0.51089 0.26406 0.50742 0.21551 0.51022 0.25231 0.51072 0.26115 0.50977 0.24387 0.50510 0.21956 0.51082 0.26511 0.50987 0.26086 0.51049 0.26644 0.50851 0.23459 0.50985 0.25569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl Cl P O O N N C C C C C C C C C C H H H H H H H H H H H H 0.051049 0.030562 0.050873 0.054409 0.058475 1.358581 -0.504417 -0.585504 -0.504249 -0.472596 -0.571614 -0.561004 -0.573717 -0.564303 0.681829 -0.257580 -0.298685 -0.074368 -0.073532 -0.123100 0.221689 0.225049 0.277071 0.237473 0.228136 0.246360 0.275338 0.224074 0.229274 0.223070 0.256898 0.234459 0.00000 -2.02670849e+00 8.91690847e-01 -6.96611547e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1514 2.2665 -0.1771 5.6307 -143.0396 -161.3376 -157.2341 -2.9713 0.2389 7.9424 10.8308 -7.4672 -3.3636 -2.9713 0.2389 7.9424 -275.6108 -43.1154 90.8219 -72.5914 -18.6323 30.4576 -71.7900 -5.4290 27.4717 -16.8462 -7514.2862 -2866.2372 -1395.2947 4.7731 532.7695 -31.5122 -484.5700 508.4355 -500.4660 -1746.7304 -1518.3885 -723.2832 -135.0447 171.3620 -19.9188 0 -3288.3715356 2.96E-9 6.553E-5 8.0524459,-5.5516605,-2.5007854,-2.2091148,0.1776277,5.9050118 C01 [X(C10H12Cl5N2O2P1)] -2.0267085 0.8916908 -0.0696612 @ -0.000006631 -0.000016523 0.000030677 0.000032541 -0.000044646 -0.000030561 0.000015910 0.000003263 0.000010545 -0.000011700 -0.000006374 0.000017066 0.000022482 -0.000014129 0.000013974 -0.000064131 0.000154113 0.000332748 0.000141060 -0.000055833 -0.000135931 -0.000090337 0.000080407 -0.000072626 -0.000035118 -0.000060523 -0.000064354 0.000048792 -0.000231586 0.000020921 -0.000021539 0.000005328 -0.000010270 0.000083890 0.000000682 0.000019973 -0.000085962 0.000045437 -0.000169031 0.000112352 0.000041210 -0.000027454 0.000072536 0.000150325 0.000024196 0.000025590 -0.000048635 -0.000011658 -0.000136251 0.000044253 0.000016586 0.000042830 -0.000067977 -0.000014469 -0.000005914 -0.000059923 -0.000009987 -0.000016247 0.000060551 0.000039858 0.000000804 0.000013364 -0.000002292 -0.000003084 -0.000007841 0.000026049 -0.000019266 -0.000000157 -0.000004422 -0.000025390 -0.000007805 0.000010870 -0.000017672 0.000018427 -0.000014245 -0.000025002 -0.000002845 -0.000023721 0.000000571 -0.000005126 0.000022320 0.000013413 0.000011815 0.000015600 0.000009397 0.000015936 0.000015795 -0.000036666 0.000014863 -0.000032081 -0.000015091 -0.000030935 -0.000014452 -0.000006166 0.000000881 0.000020378 388.3579609999999 AuxInfo=1/0/N:11,12,13,14,20,18,19,17,16,15,5,3,4,2,1,9,10,8,7,6/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,18.1,20.4/rA:32ClClClClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s9;s9;s10;s10;s7;s1s15;s2s15;s3s17;s4s16;s5s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000015040 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12Cl5N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.3579609999999 0 1 AuxInfo=1/0/N:11,12,13,14,20,18,19,17,16,15,5,3,4,2,1,9,10,8,7,6/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,18.1,20.4/rA:32ClClClClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s9;s9;s10;s10;s7;s1s15;s2s15;s3s17;s4s16;s5s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32131.inp" -scrdir="/scratch/" chk=000015040-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 000015040 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 35 35 35 35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000095 0.082039 0.026544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.105838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2623.9231829179 272 600 272 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3579609999999 AuxInfo=1/0/N:11,12,13,14,20,18,19,17,16,15,5,3,4,2,1,9,10,8,7,6/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,18.1,20.4/rA:32ClClClClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s9;s9;s10;s10;s7;s1s15;s2s15;s3s17;s4s16;s5s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534569 0.000000 6.419032 3.226334 0.000000 3.221697 6.418814 5.566611 0.000000 5.569751 5.572861 3.216652 3.215694 0.000000 3.758254 3.933838 6.343191 6.224668 7.199883 0.000000 3.027802 3.001929 5.217159 5.229732 6.031616 1.843240 0.000000 3.557137 4.661170 6.402288 5.627476 6.775075 1.596679 2.817232 0.000000 4.156875 5.129354 7.748324 7.131425 8.501122 1.729580 2.653472 2.951943 0.000000 5.412549 3.664123 6.466811 7.590412 7.993821 1.725553 2.930194 2.749718 2.699345 0.000000 3.670139 5.739905 8.130905 6.818931 8.534863 2.822685 2.935442 3.851080 1.477125 4.049025 0.000000 5.393274 6.280169 9.009038 8.401862 9.832623 2.748213 4.075413 3.657254 1.480717 3.167589 2.488582 0.000000 6.177186 3.856285 6.258197 7.896405 7.930505 2.763291 3.913684 3.067328 4.049538 1.477054 5.410319 4.361123 0.000000 6.284485 3.758067 6.897653 8.542708 8.775954 2.801754 3.472633 4.130543 3.127350 1.473876 4.313747 3.496880 2.506777 0.000000 2.773400 2.773888 4.122194 4.119848 4.650549 2.810170 1.382565 3.145696 3.931207 3.825986 4.111844 5.322501 4.413959 4.520727 0.000000 1.796446 4.091281 4.623017 2.788081 4.106730 3.621418 2.444968 3.488205 4.582116 4.948232 4.473131 5.948595 5.481567 5.790043 1.421258 0.000000 4.088387 1.802154 2.789056 4.616808 4.102847 3.709588 2.432737 4.028825 5.002098 4.190909 5.348740 6.326324 4.458576 4.733616 1.420753 2.437301 0.000000 4.619892 2.794636 1.799276 4.105348 2.790178 4.960498 3.726606 4.967871 6.307224 5.477455 6.566218 7.634417 5.525697 6.087169 2.468300 2.823756 1.410842 0.000000 2.790101 4.620261 4.107479 1.798602 2.792055 4.892719 3.733285 4.535436 5.977250 6.077247 5.871493 7.322125 6.380925 6.943055 2.465939 1.411728 2.818214 2.447890 0.000000 4.107613 4.110652 2.790805 2.788310 1.797898 5.451896 4.233900 5.182171 6.721312 6.303162 6.788874 8.070192 6.402013 7.072250 2.852651 2.448817 2.444946 1.415114 1.415380 0.000000 4.654416 6.266165 8.833482 7.767625 9.409121 3.662156 3.707014 4.850769 2.105511 4.578320 1.106658 2.720106 6.020254 4.507287 4.952556 5.413556 6.088913 7.350222 6.799010 7.658799 0.000000 3.522424 6.601263 8.767746 6.743748 8.817973 3.378177 3.663033 4.005882 2.153296 4.773039 1.109325 2.795296 6.025997 5.234064 4.655567 4.713956 5.998168 7.109364 6.059794 7.137578 1.798844 0.000000 3.007996 5.150221 7.331223 6.015728 7.651756 2.892675 2.312876 3.902103 2.123173 4.222801 1.097931 3.429029 5.533682 4.489532 3.344027 3.658249 4.591427 5.743247 5.025128 5.925109 1.791391 1.798019 0.000000 5.382586 7.106552 9.639078 8.430249 10.154419 3.315322 4.679769 3.814060 2.152684 4.008379 2.785783 1.109130 5.049943 4.543360 5.814697 6.209054 6.936994 8.166156 7.553681 8.437558 3.118686 2.634749 3.793257 0.000000 6.118116 6.762595 9.647934 9.198221 10.605249 3.607180 4.667576 4.700529 2.117910 3.814520 2.741236 1.106268 5.089340 3.724374 6.001045 6.692654 6.965554 8.320913 8.092344 8.819526 2.504432 3.153080 3.724616 1.798748 0.000000 5.965145 6.137074 8.910885 8.780762 9.953317 2.764448 4.357905 3.556486 2.131916 2.647595 3.434086 1.102354 3.623642 3.061674 5.535181 6.287332 6.367234 7.669264 7.601481 8.215028 3.716386 3.800497 4.245573 1.796797 1.791808 0.000000 5.780429 4.281461 6.245218 7.342201 7.533818 2.747425 4.011138 2.441787 4.213287 2.115877 5.518721 4.544168 1.102224 3.435750 4.312002 5.150519 4.469826 5.390091 5.966157 6.072818 6.280347 5.962432 5.630908 5.022284 5.437095 3.862842 0.000000 7.146986 4.785737 7.229021 8.961972 8.997197 3.581294 4.893581 3.883470 4.583053 2.117288 6.025452 4.555647 1.106420 2.782709 5.496300 6.557410 5.540670 6.600868 7.476135 7.497287 6.527889 6.619830 6.298860 5.234044 5.190073 3.627236 1.796553 0.000000 6.496618 3.165218 5.463034 7.874780 7.473267 3.384751 4.063970 3.732222 4.768857 2.145178 6.021972 5.271347 1.108336 2.796028 4.341449 5.510984 4.033488 4.996819 6.253187 6.034910 6.612468 6.726614 5.973422 6.027194 5.928323 4.608295 1.800913 1.801546 0.000000 7.249627 4.696482 7.801262 9.559008 9.773913 3.618531 4.538483 4.802906 3.772430 2.117068 5.036564 3.717973 2.778013 1.106868 5.586204 6.829089 5.768934 7.090138 7.979236 8.095426 5.121042 5.892711 5.377952 4.743181 3.818780 3.057682 3.767904 2.595316 3.165691 0.000000 5.988735 4.143064 7.305200 8.491357 8.991411 2.826936 3.272804 4.356231 2.579889 2.120662 3.544958 3.037698 3.441494 1.101774 4.511373 5.708115 4.938581 6.342789 6.960787 7.234029 3.557314 4.541146 3.764872 4.131763 3.046949 2.932111 4.232444 3.771103 3.793707 1.795022 0.000000 6.592670 3.030822 6.211430 8.542393 8.397034 3.410200 3.607794 4.679579 3.967648 2.140362 4.998858 4.542029 2.798024 1.108057 4.444122 5.821450 4.339892 5.630649 6.841976 6.764592 5.189535 5.982427 4.959581 5.584404 4.743125 4.157687 3.787912 3.181046 2.631001 1.799752 1.796344 0.000000 C10H12Cl5N2O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3579609999999 AuxInfo=1/0/N:11,12,13,14,20,18,19,17,16,15,5,3,4,2,1,9,10,8,7,6/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,18.1,20.4/rA:32ClClClClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s9;s9;s10;s10;s7;s1s15;s2s15;s3s17;s4s16;s5s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3063251 0.1474748 0.1093081 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= 14196 NPrTT= 66880 LenC2= 11479 LenP2D= 33481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -3287.90357573431 -3287.18964511520 0.713930619102 -3287.70355748809 -0.513912372882 -3287.74924707126 -0.045689583170 -3288.30938331319 -0.560136241933 -3288.32185739243 -0.012474079236 -3288.36500876067 -0.043151368240 -3288.37070995559 -0.005701194928 -3288.37109632356 -0.000386367965 -3288.37115643785 -0.000060114287 -3288.37116876461 -0.000012326760 -3288.37165517800 -0.000486413395 -3288.37165338138 0.000001796619 -3288.37165602860 -0.000002647223 -3288.37165632944 -0.000000300834 -3288.37165658708 -0.000000257640 -3288.37165659358 -0.000000006499 -3288.37165659375 -0.000000000173 -3288.37165659395 -0.000000000196 -3288.37165659402 -0.000000000075 -3288.37165659393 0.000000000090 -3288.37165659 21 3.277773847886e+03 -1.303378186884e+04 3.843713181441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680098. IVT= 244270 IEndB= 244270 NGot= 939524096 MDV= 250017071 LenX= 250017071 LenY= 249942646 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699445679. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.74D-14 1.01D-09 XBig12= 4.72D+02 1.00D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.74D-14 1.01D-09 XBig12= 1.01D+02 2.24D+00. 96 vectors produced by pass 2 Test12= 1.74D-14 1.01D-09 XBig12= 1.25D+00 2.13D-01. 96 vectors produced by pass 3 Test12= 1.74D-14 1.01D-09 XBig12= 2.59D-03 5.74D-03. 79 vectors produced by pass 4 Test12= 1.74D-14 1.01D-09 XBig12= 8.61D-07 9.19D-05. 22 vectors produced by pass 5 Test12= 1.74D-14 1.01D-09 XBig12= 1.29D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.01D-09 XBig12= 2.36D-14 2.51D-08. 2 vectors produced by pass 7 Test12= 1.74D-14 1.01D-09 XBig12= 1.61D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.237 -2.338 233.070 15.245 -1.485 119.804 451.350 -11.513 445.789 49.202 -22.055 220.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3042S 2017-04-19T21:14:21.000+02:00 -100.73308 -100.73085 -100.72972 -100.72855 -100.72748 -76.50305 -18.80786 -18.74351 -14.03640 -14.03348 -10.01296 -10.00724 -10.00635 -10.00597 -10.00195 -10.00046 -9.93998 -9.93686 -9.93134 -9.93043 -9.21186 -9.20969 -9.20855 -9.20739 -9.20630 -7.03825 -7.03627 -7.03516 -7.03398 -7.03279 -7.02388 -7.02291 -7.02154 -7.02064 -7.02038 -7.01949 -7.01924 -7.01831 -7.01807 -7.01743 -6.47270 -4.68990 -4.68860 -4.68783 -0.98111 -0.90239 -0.87284 -0.85322 -0.84332 -0.83689 -0.81791 -0.79645 -0.78432 -0.76309 -0.68826 -0.67880 -0.66531 -0.66135 -0.65075 -0.58961 -0.57821 -0.57310 -0.52663 -0.50479 -0.48671 -0.46770 -0.46426 -0.43635 -0.43199 -0.42542 -0.42271 -0.42016 -0.41669 -0.40979 -0.40177 -0.39043 -0.38830 -0.37315 -0.36490 -0.36424 -0.35551 -0.35377 -0.34935 -0.34610 -0.34354 -0.32469 -0.30921 -0.30808 -0.30617 -0.30077 -0.29510 -0.28385 -0.28305 -0.27954 -0.26367 -0.26042 -0.24484 -0.23453 -0.22858 -0.21260 -0.20901 -0.10003 -0.08285 -0.07737 -0.04324 -0.04140 -0.02456 -0.00026 0.00540 0.02291 0.04379 0.05537 0.06000 0.07444 0.08646 0.08959 0.10354 0.10595 0.11527 0.13375 0.13949 0.14965 0.15472 0.16509 0.17501 0.17643 0.18130 0.18781 0.18915 0.19141 0.19394 0.21390 0.21610 0.22410 0.22904 0.23748 0.24653 0.25702 0.26080 0.27556 0.29434 0.31430 0.32038 0.32567 0.32845 0.33124 0.33773 0.33932 0.34395 0.35132 0.35479 0.35858 0.36489 0.37211 0.37583 0.38836 0.39546 0.41231 0.41882 0.45186 0.47220 0.48217 0.48754 0.49883 0.49967 0.51594 0.52499 0.53433 0.55729 0.56797 0.57940 0.59258 0.59993 0.61453 0.61983 0.64025 0.64892 0.66253 0.66484 0.66693 0.67819 0.68464 0.70251 0.71521 0.71979 0.73148 0.74077 0.75037 0.76884 0.77687 0.79134 0.81359 0.83525 0.84997 0.86632 0.87602 0.88518 0.90413 0.90907 0.92291 0.92940 0.94491 0.95846 0.98460 0.99095 0.99850 1.02288 1.03436 1.04810 1.07428 1.08178 1.08756 1.10399 1.11393 1.13069 1.14193 1.14841 1.15486 1.16608 1.18115 1.20515 1.24690 1.26723 1.28303 1.32171 1.40207 1.59714 1.73694 4.69656 4.71595 4.77303 5.81538 5.82239 5.84681 5.85005 5.85827 5.86697 5.87985 5.88478 5.88866 5.89236 5.89647 5.90745 5.92074 5.97130 6.00895 6.26974 8.59278 8.79919 8.84928 8.92288 8.95098 22.18240 22.49758 22.50177 22.51148 22.52106 22.56745 22.57181 22.61573 22.63272 22.75487 31.44084 31.47677 41.51078 41.54408 166.63427 217.46757 217.70389 217.76049 217.84429 217.86643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl Cl P O O N N C C C C C C C C C C H H H H H H H H H H H H 0.050952 0.030333 0.050868 0.054379 0.058443 1.357786 -0.504343 -0.585290 -0.504087 -0.472376 -0.571658 -0.561075 -0.573709 -0.564142 0.681989 -0.257758 -0.298356 -0.074344 -0.073472 -0.123080 0.221690 0.225047 0.277087 0.237489 0.228143 0.246393 0.275365 0.224075 0.229276 0.223032 0.256903 0.234442 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 Cl Cl Cl Cl Cl P O O N N C C C C C C C C C C 0.050952 0.030333 0.050868 0.054379 0.058443 1.357786 -0.504343 -0.585290 -0.504087 -0.472376 0.152166 0.150950 0.155007 0.150234 0.681989 -0.257758 -0.298356 -0.074344 -0.073472 -0.123080 0.00000 -2.02655594e+00 5.69331949e-01 -6.90863357e-01 2.76237449e+02 -2.33830120e+00 2.33069613e+02 1.52445115e+01 -1.48496903e+00 1.19803569e+02 -4.4500 -0.0029 -0.0029 -0.0025 5.2724 6.3808 29.1932 32.2344 40.1248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1488 32.2045 40.1052 64.7760 70.8658 75.2592 93.2587 101.8268 107.3061 121.5399 130.7184 167.3979 168.4180 174.5148 184.5344 193.7757 202.2609 203.3142 206.6513 215.4912 235.4910 247.8858 297.1465 305.0755 306.2422 314.7158 318.2500 324.8740 331.4477 347.8473 355.6581 393.5428 412.7393 426.8802 472.6120 528.2683 584.4906 610.5199 615.4997 638.9341 658.9376 693.6900 728.4249 772.4795 817.6829 927.2519 961.5962 964.9365 1035.6271 1061.7100 1062.6643 1068.7992 1093.6144 1095.1312 1134.2706 1137.5991 1184.4029 1202.4832 1239.1227 1272.7096 1277.3834 1308.4022 1341.2059 1358.9748 1421.2773 1423.5795 1435.5563 1441.4276 1461.7095 1470.8585 1474.6438 1477.1295 1478.4438 1481.9501 1493.9592 1496.1588 1515.8380 1539.9551 2954.2152 2957.9916 2958.0548 2962.8685 3033.5227 3037.1723 3038.2724 3041.5668 3098.0400 3101.6454 3103.1787 3141.4713 5.9608 8.1726 4.3394 4.5860 11.7106 14.5106 4.9682 3.3254 4.8274 2.4506 4.1380 1.1847 4.7850 1.5295 1.2990 1.3882 8.6902 21.9693 6.4154 32.7936 2.7865 4.0009 6.6746 7.5674 6.1525 9.3240 5.9744 11.2802 4.9553 4.2431 26.1379 4.9027 4.1483 4.7805 9.6763 8.1153 12.0788 12.9928 6.6883 12.1125 14.2359 6.6124 14.0097 12.0828 12.9150 11.6383 3.3426 2.7245 7.9592 1.4192 1.3955 10.8646 1.2143 1.2177 1.3477 1.3547 5.0640 5.7687 12.2345 2.2346 2.2036 12.0032 12.0054 12.0196 1.1244 1.1236 1.1404 1.1436 1.0431 1.0440 1.0469 1.0475 1.0476 1.0490 1.0602 1.0585 11.4743 11.6911 1.0379 1.0380 1.0368 1.0358 1.0990 1.1004 1.1005 1.1012 1.0983 1.0982 1.0984 1.0953 0.0030 0.0050 0.0041 0.0113 0.0346 0.0484 0.0255 0.0203 0.0327 0.0213 0.0417 0.0196 0.0800 0.0274 0.0261 0.0307 0.2095 0.5351 0.1614 0.8972 0.0910 0.1448 0.3472 0.4150 0.3400 0.5441 0.3565 0.7014 0.3207 0.3025 1.9480 0.4474 0.4164 0.5133 1.2734 1.3343 2.4312 2.8533 1.4929 2.9134 3.6419 1.8747 4.3798 4.2481 5.0876 5.8957 1.8210 1.4946 5.0295 0.9425 0.9285 7.3124 0.8557 0.8604 1.0216 1.0330 4.1855 4.9146 11.0679 2.1326 2.1185 12.1068 12.7238 13.0786 1.3382 1.3417 1.3846 1.3999 1.3131 1.3307 1.3413 1.3466 1.3491 1.3574 1.3942 1.3960 15.5340 16.3351 5.3371 5.3509 5.3449 5.3576 5.9587 5.9804 5.9852 6.0024 6.2109 6.2245 6.2319 6.3689 0.8447 0.3004 0.5478 1.0303 0.2397 0.7235 0.5673 3.6292 0.5429 2.2193 1.2486 0.1934 0.4481 0.4145 0.1134 0.4236 0.5418 0.1617 0.5437 0.0333 11.6877 8.3128 14.8945 9.1828 12.8590 1.7940 7.8106 1.3748 8.8265 6.4458 0.0063 12.8048 6.9022 24.4861 16.6070 57.1354 0.1060 10.8213 143.8145 3.9830 57.7574 69.1065 211.0538 2.0030 0.6768 140.8793 70.4581 209.3928 113.5275 13.8954 12.5268 9.0104 0.2327 0.3915 0.5285 0.5086 56.2921 40.7033 1.7296 15.8429 8.8256 95.2695 54.7359 439.9418 18.5361 13.4080 2.8893 2.0270 6.0534 3.6276 8.2437 19.2427 40.8814 31.0038 13.8545 2.4799 3.7304 17.6070 40.7791 158.2240 28.6289 81.5214 65.1294 23.9647 45.9640 10.9764 16.6276 1.9807 6.9189 3.7700 17 17 17 17 17 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 -0.01 -0.13 -0.01 0.01 -0.10 -0.02 0.03 0.12 -0.03 0.04 0.07 0.01 -0.06 -0.01 -0.01 0.00 -0.03 0.01 -0.19 -0.06 -0.03 0.06 -0.06 0.08 -0.04 0.13 -0.06 0.08 -0.10 -0.04 0.10 -0.08 0.12 -0.16 0.19 0.08 0.07 0.20 -0.01 0.00 -0.03 -0.01 0.01 0.01 -0.01 0.00 -0.07 -0.01 0.01 -0.05 -0.02 0.02 0.04 -0.02 0.02 0.02 -0.04 0.15 -0.11 -0.12 0.07 -0.14 -0.04 0.05 -0.07 -0.09 0.09 -0.12 -0.02 0.16 -0.09 -0.01 0.08 -0.06 0.11 -0.24 0.13 0.15 -0.16 0.25 0.15 -0.16 0.25 0.09 0.04 0.25 0.08 0.15 0.14 0.09 0.10 0.28 0.02 -0.04 -0.19 -0.02 -0.04 -0.13 -0.08 0.01 0.11 -0.01 0.00 -0.03 -0.07 0.03 0.20 0.06 0.02 0.00 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