Gaussian 09 GINC-KIMIK2108 CBGUSER 000161028 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 1 1 AuxInfo=1/0/N:15,16,20,21,22,23,19,11,12,17,18,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OONNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s3;s4;s9;s10;s13s14;s11;s12;s17s20;s18s21;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29271.inp" -scrdir="/scratch/" chk=000161028.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000161028 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 7 9 8 10 5 7 15 6 8 16 9 11 10 12 13 14 17 18 20 24 21 25 19 26 19 27 28 29 30 31 32 33 22 34 23 35 36 22 37 23 38 39 40 1.3383 1.3847 1.4164 1.3837 1.3779 1.2836 1.4337 1.3869 1.388 1.4416 1.3965 1.3929 1.4025 1.3793 1.4732 1.3377 1.3886 1.3765 1.4025 1.0837 1.4006 1.0844 1.3424 1.0873 1.4458 1.0864 1.0943 1.0946 1.0924 1.0956 1.0943 1.0955 1.4015 1.0827 1.3949 1.083 1.0867 1.4044 1.0877 1.4089 1.0871 1.0877 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 8 5 5 7 6 6 8 3 3 9 4 4 10 1 1 3 2 2 4 1 1 5 2 2 6 5 5 20 6 6 21 7 7 19 8 8 19 3 3 3 28 28 29 4 4 4 31 31 32 9 9 22 10 10 23 13 13 14 11 11 22 12 12 23 17 17 20 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 7 15 15 8 16 16 9 11 11 10 12 12 3 13 13 4 14 14 5 17 17 6 18 18 20 24 24 21 25 25 19 26 26 19 27 27 28 29 30 29 30 30 31 32 33 32 33 33 22 34 34 23 35 35 14 36 36 22 37 37 23 38 38 20 39 39 21 40 40 100.2365 105.1953 102.6907 126.8096 130.4998 106.6838 122.7822 130.5327 107.8643 131.0703 121.0654 108.2453 131.8327 119.922 120.1187 120.144 119.7372 110.2701 119.8121 129.9178 109.0898 127.5753 123.3349 109.6053 127.0183 123.3764 116.5887 123.0672 120.344 117.9915 121.8204 120.188 124.9956 116.9065 118.0975 123.3648 119.6514 116.9838 109.7546 109.7678 111.6446 109.7413 107.9657 107.9215 110.6771 112.041 110.7101 107.3928 108.5183 107.3432 115.5757 122.3941 122.0302 116.7369 121.9477 121.3154 122.7387 119.385 117.8759 121.6275 119.1942 119.1783 121.1447 119.5244 119.3309 121.8077 119.0961 119.0962 120.8285 119.7486 119.4229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 7 7 10 10 8 8 7 7 15 15 5 5 15 15 5 5 5 7 7 7 8 8 16 16 6 6 16 16 6 6 6 8 8 8 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 1 1 3 3 2 2 4 4 1 1 5 5 2 2 6 6 5 5 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 34 34 10 10 35 35 11 11 37 37 12 12 38 38 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 9 9 8 8 10 10 5 5 5 5 7 7 7 7 15 15 15 15 15 15 6 6 6 6 8 8 8 8 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 3 13 5 17 4 14 6 18 9 11 9 11 1 13 1 13 28 29 30 28 29 30 10 12 10 12 2 14 2 14 31 32 33 31 32 33 1 17 1 17 20 24 20 24 2 18 2 18 21 25 21 25 19 26 19 26 19 27 19 27 22 34 22 34 23 35 23 35 22 37 22 37 23 38 23 38 14 36 14 36 13 36 13 36 20 39 20 39 21 40 21 40 17 39 17 39 18 40 18 40 0.0009 179.9879 0.0001 179.9971 0.0763 -179.9003 -0.0118 179.9279 0.0014 -179.9919 179.9897 -0.0036 -0.0015 -179.9886 -179.9891 0.0238 119.2416 -120.0657 -0.4354 -60.7735 59.9192 179.5496 0.101 -179.9009 179.7279 -0.274 -0.1109 179.8625 -179.6982 0.2753 -60.7314 179.4345 59.6408 118.7984 -1.0357 -120.8295 -0.001 -179.9981 179.9931 -0.004 179.9994 -0.0084 0.0068 179.999 -0.056 -179.9983 179.9457 0.0033 -179.9944 0.0116 0.0035 -179.9905 1.2156 -179.0383 -178.7973 0.9488 -0.0308 179.9722 179.9979 0.0008 -179.997 0.0022 -0.0005 179.9987 -179.9435 0.0452 -0.0116 179.9772 -0.0056 179.9983 -179.998 0.0059 -0.0016 -179.9968 179.9925 -0.0028 179.6109 -0.1748 -0.1324 -179.9182 -179.9977 -0.209 -0.0006 179.7882 0.0018 179.9979 -179.9975 -0.0014 0.0132 179.9961 -179.9757 0.0072 0.0014 -179.9948 179.9975 0.0013 -0.007 -179.99 179.9882 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 11631 LenP2D= 36448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01121 0.01141 0.01246 0.01482 0.01515 0.01765 0.01951 0.02005 0.02012 0.02020 0.02042 0.02051 0.02053 0.02061 0.02066 0.02080 0.02092 0.02099 0.02116 0.02131 0.02147 0.02150 0.02166 0.02169 0.02175 0.02182 0.02236 0.02248 0.02272 0.02298 0.02805 0.02850 0.02912 0.07570 0.07621 0.07633 0.07802 0.14419 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16046 0.16123 0.20908 0.21832 0.22000 0.22003 0.22069 0.22292 0.22516 0.22783 0.24499 0.24555 0.24704 0.25000 0.25000 0.25000 0.25060 0.25071 0.28740 0.33321 0.34180 0.34212 0.34280 0.34311 0.34376 0.34535 0.35080 0.35086 0.35141 0.35145 0.35178 0.35194 0.35257 0.35495 0.35580 0.35649 0.35741 0.38310 0.38876 0.39325 0.40209 0.40481 0.41866 0.42130 0.43025 0.43421 0.44003 0.44341 0.44845 0.45346 0.45683 0.46218 0.46549 0.47162 0.47248 0.48279 0.48936 0.49732 0.54858 0.56854 0.57876 0.66492 RFO step: Lambda=-3.84324722D-06. 1 2 3 0.00176163 0.00000115 0.00000000 0.00000054 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.64494 2.70021 2.65073 2.69615 2.68828 2.61369 2.77790 2.68394 2.61465 2.77655 2.67385 2.65620 2.67042 2.65602 2.65286 2.65457 2.63485 2.63525 2.67662 2.06628 2.67681 2.06609 2.66235 2.06822 2.66121 2.06719 2.08567 2.08559 2.07701 2.08528 2.07591 2.08515 2.68031 2.06403 2.68118 2.06406 2.07492 2.68313 2.06751 2.68330 2.06756 2.06699 2.06711 1.86583 1.86946 1.90447 2.20486 2.17386 1.90573 2.16261 2.21485 1.85464 2.32118 2.10736 1.85819 2.31219 2.11280 1.90534 2.13260 2.24525 1.89948 2.11531 2.26839 1.89450 2.22852 2.16016 1.89191 2.23403 2.15725 2.03401 2.14056 2.10862 2.03127 2.13702 2.11489 2.13624 2.04552 2.10143 2.13384 2.05513 2.09421 1.93067 1.93021 1.90293 1.91122 1.89428 1.89376 1.92075 1.92475 1.91941 1.89624 1.90711 1.89517 2.01717 2.13162 2.13439 2.01660 2.13244 2.13414 2.17445 2.05373 2.05501 2.12734 2.07652 2.07933 2.12616 2.07774 2.07928 2.12034 2.07930 2.08355 2.12229 2.07777 2.08312 -0.00028 3.14116 0.00012 -3.14154 0.00065 -3.14083 -0.00011 3.14151 -0.00026 3.14132 3.14157 -0.00003 0.00035 -3.14109 -3.14149 0.00027 2.07334 -2.08932 -0.00845 -1.06798 1.05256 3.13342 0.00086 -3.14110 3.14070 -0.00126 -0.00095 3.14052 -3.14073 0.00074 -1.06506 3.12636 1.03679 2.07446 -0.01730 -2.10688 0.00009 -3.14144 -3.14150 0.00015 3.14145 -0.00033 -0.00015 3.14126 -0.00045 3.14111 3.14146 -0.00016 -3.14106 0.00081 0.00012 -3.14120 0.00033 -3.14105 -3.14145 0.00036 -0.00068 3.14038 3.14105 -0.00107 -3.14158 0.00001 -0.00006 3.14153 -3.14155 0.00004 0.00008 -3.14152 0.00007 3.14158 -3.14134 0.00017 -0.00001 -3.14153 3.14131 -0.00021 -3.14149 -0.00003 -0.00012 3.14134 3.14115 -0.00031 0.00009 -3.14137 -0.00002 -3.14159 3.14157 0.00001 0.00003 3.14155 -3.14156 -0.00004 0.00002 3.14158 -3.14150 0.00007 -0.00006 -3.14158 3.14146 -0.00006 0.00017 -0.00058 -0.00028 0.00023 -0.00089 -0.00051 -0.00012 -0.00012 -0.00001 -0.00005 -0.00018 0.00007 0.00004 -0.00006 -0.00024 -0.00033 0.00002 -0.00014 -0.00011 0.00005 -0.00006 0.00006 -0.00018 0.00003 -0.00015 0.00004 0.00001 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00011 0.00004 -0.00007 0.00004 -0.00001 0.00012 0.00000 0.00015 -0.00001 0.00001 0.00000 -0.00017 -0.00008 0.00009 0.00023 -0.00032 -0.00004 -0.00018 0.00022 0.00010 -0.00010 0.00000 0.00002 0.00004 -0.00005 -0.00004 0.00006 -0.00002 0.00015 0.00004 -0.00019 0.00000 0.00001 -0.00001 -0.00005 -0.00004 0.00009 0.00004 -0.00004 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00005 -0.00005 0.00004 0.00001 0.00007 0.00006 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00013 0.00010 0.00002 -0.00005 -0.00001 0.00006 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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0.00008 0.00032 0.00034 -0.00066 -0.00014 0.00026 -0.00012 -0.00009 -0.00020 0.00029 0.00013 -0.00019 0.00006 0.00010 0.00012 -0.00023 0.00039 0.00004 -0.00043 -0.00010 0.00035 -0.00025 0.00060 0.00057 -0.00021 -0.00014 -0.00044 -0.00042 0.00019 0.00003 0.00007 -0.00018 0.00009 -0.00022 0.00020 -0.00022 0.00002 -0.00008 0.00016 -0.00008 -0.00045 0.00073 -0.00029 -0.00019 -0.00010 0.00029 -0.00002 -0.00009 0.00011 -0.00008 -0.00020 0.00027 -0.00006 -0.00003 0.00009 0.00004 0.00007 -0.00012 -0.00004 0.00004 0.00012 0.00002 -0.00002 -0.00013 -0.00001 -0.00002 0.00010 0.00006 0.00003 -0.00005 -0.00008 -0.00026 0.00035 0.00005 -0.00013 0.00048 0.00018 0.00009 0.00010 0.00035 0.00036 -0.00008 -0.00018 -0.00034 -0.00044 -0.00099 -0.00091 -0.00071 -0.00069 -0.00061 -0.00041 0.00016 0.00008 0.00005 -0.00002 -0.00011 -0.00006 0.00003 0.00007 -0.00007 -0.00003 -0.00008 -0.00004 0.00003 0.00001 0.00004 0.00003 0.00001 0.00010 0.00005 0.00013 -0.00022 -0.00020 -0.00011 -0.00009 -0.00007 -0.00006 0.00002 0.00003 0.00007 0.00004 0.00002 -0.00001 -0.00003 0.00000 -0.00007 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00008 -0.00010 -0.00001 0.00019 0.00011 0.00017 0.00008 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00088 -0.00132 -0.00097 0.00080 -0.00229 -0.00035 -0.00032 -0.00024 -0.00015 -0.00002 -0.00049 0.00018 0.00000 -0.00017 -0.00051 -0.00026 0.00003 -0.00036 -0.00027 0.00012 -0.00016 0.00013 -0.00006 0.00004 -0.00050 0.00007 -0.00004 -0.00003 -0.00001 -0.00002 0.00012 -0.00002 -0.00024 0.00008 -0.00015 0.00005 -0.00010 0.00021 -0.00002 0.00031 -0.00005 0.00000 -0.00001 -0.00036 -0.00027 0.00024 0.00137 -0.00161 -0.00030 -0.00083 0.00113 0.00039 -0.00032 -0.00007 0.00019 0.00013 -0.00032 -0.00041 0.00030 0.00011 0.00062 0.00024 -0.00086 0.00014 0.00002 -0.00016 -0.00024 -0.00019 0.00043 0.00028 -0.00031 0.00003 0.00014 0.00009 -0.00022 0.00014 0.00048 -0.00062 -0.00021 0.00004 0.00018 0.00037 0.00036 -0.00021 0.00013 -0.00033 -0.00034 -0.00001 -0.00008 -0.00014 0.00001 0.00026 -0.00004 0.00032 -0.00031 -0.00001 -0.00016 0.00023 -0.00007 -0.00063 0.00032 0.00031 -0.00023 -0.00011 0.00034 -0.00003 -0.00003 0.00007 -0.00014 -0.00016 0.00030 -0.00005 -0.00001 0.00006 0.00004 0.00005 -0.00013 -0.00004 0.00003 0.00014 0.00002 -0.00001 -0.00014 -0.00003 0.00002 0.00013 0.00006 0.00005 -0.00009 -0.00009 -0.00028 0.00037 0.00004 -0.00011 0.00054 0.00021 0.00007 0.00009 0.00047 0.00049 -0.00006 -0.00018 -0.00047 -0.00060 -0.00117 -0.00113 -0.00095 -0.00070 -0.00066 -0.00047 0.00016 0.00008 0.00007 -0.00001 -0.00010 -0.00005 0.00002 0.00008 -0.00005 -0.00003 -0.00007 -0.00004 0.00002 0.00002 0.00005 0.00004 0.00007 0.00011 0.00007 0.00011 -0.00024 -0.00026 -0.00011 -0.00012 -0.00009 -0.00006 0.00001 0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00008 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00005 -0.00001 0.00000 0.00011 0.00009 0.00012 0.00011 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 2.64581 2.69889 2.64976 2.69694 2.68598 2.61334 2.77757 2.68370 2.61450 2.77653 2.67336 2.65638 2.67042 2.65585 2.65235 2.65431 2.63488 2.63489 2.67635 2.06639 2.67665 2.06622 2.66229 2.06826 2.66072 2.06726 2.08563 2.08556 2.07699 2.08527 2.07603 2.08513 2.68007 2.06412 2.68103 2.06412 2.07482 2.68334 2.06749 2.68361 2.06751 2.06699 2.06709 1.86547 1.86919 1.90471 2.20623 2.17225 1.90543 2.16178 2.21598 1.85503 2.32086 2.10729 1.85838 2.31232 2.11248 1.90493 2.13290 2.24536 1.90010 2.11555 2.26753 1.89464 2.22854 2.16000 1.89167 2.23384 2.15768 2.03429 2.14025 2.10865 2.03140 2.13711 2.11467 2.13638 2.04600 2.10081 2.13363 2.05516 2.09439 1.93104 1.93057 1.90272 1.91134 1.89395 1.89342 1.92074 1.92467 1.91927 1.89625 1.90737 1.89513 2.01749 2.13131 2.13438 2.01644 2.13267 2.13407 2.17382 2.05405 2.05532 2.12711 2.07641 2.07967 2.12612 2.07771 2.07935 2.12019 2.07914 2.08385 2.12224 2.07776 2.08318 -0.00024 3.14121 -0.00001 -3.14158 0.00068 -3.14069 -0.00010 3.14150 -0.00040 3.14130 3.14159 0.00010 0.00040 -3.14103 -3.14158 0.00017 2.07306 -2.08895 -0.00841 -1.06808 1.05310 3.13364 0.00093 -3.14102 3.14117 -0.00077 -0.00101 3.14034 -3.14120 0.00015 -1.06624 3.12523 1.03584 2.07376 -0.01796 -2.10735 0.00025 -3.14137 -3.14143 0.00014 3.14135 -0.00037 -0.00013 3.14133 -0.00050 3.14109 3.14140 -0.00020 -3.14104 0.00083 0.00016 -3.14116 0.00039 -3.14094 -3.14138 0.00047 -0.00093 3.14012 3.14094 -0.00120 3.14151 -0.00005 -0.00005 3.14157 -3.14150 0.00006 0.00010 -3.14153 0.00005 3.14159 -3.14142 0.00012 -0.00004 -3.14155 3.14128 -0.00023 -3.14146 0.00001 -0.00013 3.14134 3.14126 -0.00022 0.00021 -3.14126 -0.00003 -3.14157 3.14153 0.00000 0.00003 3.14154 -3.14153 -0.00002 0.00003 3.14157 -3.14150 0.00003 -0.00005 -3.14157 3.14146 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000891 0.000106 0.006519 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.294818e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 7 9 8 10 5 7 15 6 8 16 9 11 10 12 13 14 17 18 20 24 21 25 19 26 19 27 28 29 30 31 32 33 22 34 23 35 36 22 37 23 38 39 40 1.3996 1.4289 1.4027 1.4267 1.4226 1.3831 1.47 1.4203 1.3836 1.4693 1.4149 1.4056 1.4131 1.4055 1.4038 1.4047 1.3943 1.3945 1.4164 1.0934 1.4165 1.0933 1.4089 1.0945 1.4083 1.0939 1.1037 1.1036 1.0991 1.1035 1.0985 1.1034 1.4184 1.0922 1.4188 1.0923 1.098 1.4199 1.0941 1.4199 1.0941 1.0938 1.0939 -DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 8 5 5 7 6 6 8 3 3 9 4 4 10 1 1 3 2 2 4 1 1 5 2 2 6 5 5 20 6 6 21 7 7 19 8 8 19 3 3 3 28 28 29 4 4 4 31 31 32 9 9 22 10 10 23 13 13 14 11 11 22 12 12 23 17 17 20 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 7 15 15 8 16 16 9 11 11 10 12 12 3 13 13 4 14 14 5 17 17 6 18 18 20 24 24 21 25 25 19 26 26 19 27 27 28 29 30 29 30 30 31 32 33 32 33 33 22 34 34 23 35 35 14 36 36 22 37 37 23 38 38 20 39 39 21 40 40 106.9042 107.1123 109.1178 126.3292 124.553 109.1903 123.9082 126.9014 106.2629 132.994 120.743 106.4667 132.4787 121.0546 109.1679 122.1887 128.6433 108.8322 121.1984 129.9694 108.5471 127.6847 123.7682 108.3985 128.0005 123.6011 116.5399 122.6448 120.8152 116.3832 122.4424 121.1744 122.3973 117.1997 120.403 122.2603 117.7502 119.9896 110.6194 110.5932 109.0299 109.5046 108.5343 108.5045 110.0506 110.2801 109.9739 108.6466 109.2696 108.5851 115.5753 122.1329 122.2918 115.5428 122.1798 122.2773 124.5869 117.6699 117.7433 121.8873 118.9759 119.1368 121.8198 119.046 119.1342 121.4863 119.1352 119.3785 121.5985 119.0474 119.3541 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 9 7 7 10 10 8 8 7 7 15 15 5 5 15 15 5 5 5 7 7 7 8 8 16 16 6 6 16 16 6 6 6 8 8 8 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 1 1 3 3 2 2 4 4 1 1 5 5 2 2 6 6 5 5 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 34 34 10 10 35 35 11 11 37 37 12 12 38 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 9 9 8 8 10 10 5 5 5 5 7 7 7 7 15 15 15 15 15 15 6 6 6 6 8 8 8 8 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 3 13 5 17 4 14 6 18 9 11 9 11 1 13 1 13 28 29 30 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-0.0024 0.001 179.9994 -179.9945 0.0039 -0.0037 -179.9993 179.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:15,16,20,21,22,23,19,11,12,17,18,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OONNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s3;s4;s9;s10;s13s14;s11;s12;s17s20;s18s21;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.081171 0.000000 2.272115 6.397617 0.000000 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AuxInfo=1/0/N:15,16,20,21,22,23,19,11,12,17,18,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OONNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s3;s4;s9;s10;s13s14;s11;s12;s17s20;s18s21;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011782 0.000000 2.267861 6.529250 0.000000 6.555247 2.266043 7.514756 0.000000 2.308675 7.216444 1.422576 8.504356 0.000000 7.221737 2.303302 8.488627 1.420281 9.337632 0.000000 1.399640 5.151391 1.383104 6.245130 2.285936 7.152792 0.000000 5.174792 1.402707 6.235339 1.383614 7.162622 2.285494 4.927263 0.000000 1.428888 6.404183 2.270058 7.983458 1.414940 8.637472 2.272391 6.603500 0.000000 6.396099 1.426739 7.955780 2.269789 8.627411 1.413125 6.578127 2.276163 7.766382 0.000000 3.642150 8.607440 2.593556 9.906008 1.405599 10.741809 3.672023 8.567390 2.451756 10.012482 0.000000 8.611464 3.639080 9.890562 2.586268 10.741526 1.405504 8.557734 3.669815 10.021571 2.453874 12.145247 0.000000 2.454211 4.290990 2.511719 5.015713 3.658646 6.055933 1.403835 3.776314 3.619096 5.688320 5.014490 7.446085 0.000000 4.311911 2.445869 5.002081 2.526809 6.059132 3.663955 3.776463 1.404740 5.706500 3.617108 7.448332 5.019462 2.494100 0.000000 3.684816 7.377337 1.470000 7.983833 2.581154 9.114647 2.525899 6.829240 3.701244 8.782058 3.255696 10.488506 3.095603 5.473267 0.000000 7.466668 3.695095 8.059071 1.469287 9.199438 2.550353 6.913869 2.552350 8.871886 3.687912 10.573604 3.194337 5.563283 3.169735 8.275116 0.000000 2.534097 7.131014 3.615755 8.931687 2.477759 9.423476 3.632192 7.550549 1.394302 8.405240 2.908879 10.768211 4.924642 6.814939 4.992906 9.940992 0.000000 7.111433 2.535772 8.897716 3.614295 9.406550 2.474412 7.516026 3.637383 8.396145 1.394517 10.752593 2.910207 6.790445 4.921795 9.851360 4.969755 8.836454 0.000000 2.904288 2.883040 3.779817 3.787018 4.717725 4.709303 2.464748 2.463392 4.299609 4.280251 6.118993 6.110749 1.408856 1.408254 4.501942 4.572766 5.415119 5.392054 0.000000 4.173369 9.166407 3.791670 10.695115 2.400224 11.394556 4.616932 9.323516 2.762253 10.524241 1.416408 12.781726 6.016274 8.331572 4.643920 11.497252 2.476161 11.108229 6.945729 0.000000 9.160395 4.172525 10.672867 3.785583 11.387700 2.398196 9.304445 4.617469 10.525417 2.764544 12.775461 1.416507 8.321852 6.019303 11.410385 4.586337 11.116256 2.477999 6.932338 13.279772 0.000000 3.755531 8.528554 4.183613 10.271130 2.794979 10.813416 4.605112 8.887548 2.379766 9.816933 2.479296 12.167542 5.983483 8.066079 5.347117 11.221821 1.418359 10.253334 6.657873 1.419852 12.533116 0.000000 8.511263 3.755357 10.239858 4.178251 10.798284 2.790232 8.856790 4.607182 9.809097 2.379914 12.153412 2.478647 8.045867 5.982109 11.132164 5.303381 10.253401 1.418821 6.637325 12.525827 1.419939 11.669746 0.000000 4.505911 9.350688 2.967931 10.474563 2.197591 11.404903 4.253075 9.176127 3.457943 10.771357 1.093426 12.810133 5.479630 7.968219 3.114542 11.018567 4.002199 11.591461 6.712880 2.188274 13.521659 3.468963 12.976237 0.000000 9.355928 4.498017 10.459017 2.953796 11.403848 2.195338 9.168261 4.243104 10.780236 3.457552 12.809097 1.093326 7.966819 5.480554 10.929794 3.032991 11.606494 4.003497 6.703515 13.526725 2.192080 12.989415 3.470897 13.411894 0.000000 3.417258 4.959806 2.769872 5.232061 4.125081 6.433566 2.138498 4.168731 4.404329 6.288276 5.362895 7.776987 1.094456 2.770525 2.789505 5.489756 5.770688 7.495031 2.177931 6.525178 8.786170 6.696289 8.668101 5.623189 8.162891 0.000000 4.970292 3.416606 5.203448 2.804406 6.419562 4.151238 4.160619 2.144974 6.291571 4.417212 7.760621 5.390483 2.762956 1.093907 5.376870 2.901158 7.504329 5.782059 2.172516 8.777305 6.549379 8.671336 6.712608 8.144954 5.648272 2.589164 0.000000 4.102846 7.328545 2.126435 7.757153 3.289184 8.937267 2.866475 6.675840 4.290184 8.700655 3.990980 10.284470 3.124948 5.306578 1.103687 7.949108 5.597292 9.822356 4.483770 5.350140 11.260364 6.014739 11.059542 3.827129 10.669706 2.632362 5.099420 0.000000 4.099729 7.317819 2.126075 7.743906 3.293865 8.925106 2.860519 6.663360 4.291974 8.689820 3.999883 10.272252 3.113696 5.293564 1.103645 7.935038 5.600634 9.812586 4.472420 5.358931 11.249030 6.021198 11.049303 3.838238 10.656928 2.618569 5.085394 1.802650 0.000000 4.354825 8.412548 2.102987 9.079715 2.673302 10.197494 3.401645 7.912211 4.018060 9.826438 2.833165 11.576142 4.156382 6.565245 1.099104 9.369715 5.145067 10.859205 5.553041 4.245177 12.478229 5.200989 12.161992 2.356025 12.027173 3.887535 6.473271 1.788115 1.787746 0.000000 8.141908 4.276737 8.724357 2.118545 9.866716 2.872171 7.594082 3.252637 9.541165 4.097448 11.233989 3.213866 6.251560 3.904003 8.911583 1.103485 10.599297 5.275138 5.277937 12.158497 4.589841 11.880499 5.442593 11.668854 2.861437 6.152725 3.617403 8.473717 8.650771 9.999208 0.000000 7.039917 4.030410 7.353528 2.117653 8.577328 3.444161 6.312842 2.681964 8.401099 4.371788 9.917808 4.257301 4.919489 2.768352 7.424247 1.098525 9.562339 5.730864 4.148989 10.929405 5.626522 10.777133 6.234049 10.280225 4.130246 4.674079 2.158298 7.064264 7.045424 8.506999 1.788741 0.000000 8.160349 4.280613 8.747475 2.117527 9.888749 2.860476 7.615403 3.261596 9.560552 4.091979 11.256763 3.191867 6.273284 3.921482 8.936732 1.103412 10.617031 5.266265 5.296006 12.179852 4.568948 11.899567 5.427092 11.693030 2.833659 6.176861 3.639043 8.688947 8.487738 10.023183 1.799679 1.787992 0.000000 2.856178 6.806369 4.445348 8.776662 3.470151 9.108414 4.167488 7.418723 2.181075 7.981862 4.001063 10.402973 5.307109 6.873663 5.882187 9.902900 1.092239 8.256737 5.523308 3.475764 10.621139 2.204535 9.659337 5.094415 11.303732 6.264145 7.682793 6.433336 6.435238 6.140796 10.547196 9.641792 10.562583 0.000000 6.778303 2.861610 8.737623 4.446346 9.086431 3.467590 7.376582 4.175957 7.966419 2.181767 10.382687 4.002420 6.843071 5.303354 9.815229 5.868784 8.251066 1.092254 5.497569 10.608684 3.477110 9.654482 2.204818 11.283986 5.095727 7.665835 6.271106 9.856245 9.847648 10.771143 6.221446 6.530424 6.215403 7.574747 0.000000 2.543167 2.516986 4.062076 4.060217 4.700677 4.680303 2.679369 2.677921 3.965594 3.935093 6.095033 6.074023 2.151088 2.151366 5.062081 5.112904 4.872895 4.837469 1.097998 6.716467 6.689483 6.213766 6.180073 6.836278 6.814650 3.128319 3.124963 5.151852 5.142420 6.036686 5.793496 4.889003 5.808078 4.791626 4.754261 0.000000 5.266678 10.260106 4.729234 11.779303 3.395941 12.488208 5.658431 10.410189 3.856106 11.615717 2.169023 13.875749 7.048428 9.398816 5.393870 12.559656 3.455732 12.184433 8.020365 1.094079 14.369636 2.173869 13.602785 2.506621 14.618228 7.493516 9.811271 6.091581 6.101891 4.815284 13.217816 11.967666 13.239685 4.368588 11.664300 7.809564 0.000000 10.253849 5.265847 11.758001 4.723119 12.481545 3.394928 10.392153 5.658675 11.616386 3.858399 13.869559 2.169900 9.390816 7.052515 12.473455 5.329255 12.191198 3.457179 8.008007 14.369104 1.094107 13.608934 2.173943 14.613612 2.513752 9.822993 7.520211 12.305776 12.294360 13.546269 5.215237 6.409322 5.191282 11.674875 4.369233 7.782825 15.458229 0.000000 4.681473 9.243834 5.275577 11.096084 3.888533 11.544883 5.639941 9.716747 3.378560 10.472017 3.458709 12.869410 6.997550 8.981679 6.433822 12.112978 2.172285 10.789247 7.578467 2.176271 13.139574 1.093804 12.193437 4.357030 13.735326 7.751855 9.642674 7.094316 7.101125 6.245240 12.764854 11.720993 12.782941 2.534613 10.105784 7.040523 2.489151 14.199216 0.000000 9.219763 4.681872 11.060656 5.270342 11.525071 3.883868 9.680522 5.642532 10.458222 3.378276 12.850615 3.458193 8.957571 6.995222 12.022839 6.388734 10.782962 2.171794 7.555534 13.127235 2.176135 12.187626 1.093866 13.717687 4.360218 9.635577 7.766773 11.980423 11.970795 13.030497 6.494699 7.327323 6.478566 10.103677 2.533425 7.004206 14.188376 2.488833 12.632031 0.000000 0.6779054 0.0880036 0.0779705 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 11553 LenP2D= 36052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.08D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -992.219341470254 -992.291724442500 -0.072382972246 -992.407934978095 -0.116210535595 -991.374529111781 1.033405866314 -992.547242648051 -1.172713536270 -992.594259594394 -0.047016946343 -992.606815931595 -0.012556337201 -992.608860037434 -0.002044105840 -992.609091261532 -0.000231224098 -992.609118427575 -0.000027166042 -992.609133898481 -0.000015470906 -992.609132523693 0.000001374788 -992.609134504108 -0.000001980414 -992.609134518870 -0.000000014762 -992.609134565636 -0.000000046767 -992.609134570917 -0.000000005281 -992.609134571246 -0.000000000329 -992.609134571286 -0.000000000040 -992.609134571313 -0.000000000027 -992.609134571 19 9.895073840832e+02 -5.703213198498e+03 2.015039908435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 2818572288 MDV= 2206523185 LenX= 2206523185 LenY= 2206453048 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26970909e+00 2.00203647e+00 -1.25188991e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001354749 -0.009969934 -0.000034024 -0.014700527 0.016123610 0.000036396 -0.066561872 0.004854927 -0.000609246 -0.013979071 -0.012153640 -0.000052429 -0.055076194 -0.008232708 -0.000360294 0.008493787 -0.011752274 -0.000124995 0.191286838 0.059236689 0.001431543 0.025338395 -0.013952213 -0.000165288 -0.034926138 -0.036152741 -0.000059640 0.012587088 -0.006541784 -0.000004040 -0.005173241 -0.000515707 -0.000029698 0.017948786 0.009900447 -0.000006690 -0.065713440 0.001043580 -0.000007113 -0.064779487 0.012319698 0.000353535 0.004715002 0.016434397 -0.000270715 -0.003407136 0.013305974 0.000141300 0.003702125 0.000318497 0.000018596 -0.008362992 -0.012184896 -0.000038605 0.058167008 -0.009817029 -0.000267738 -0.008400078 0.002968511 -0.000129028 0.006054103 -0.005660375 -0.000029270 -0.005764488 -0.009988474 0.000037094 0.014254911 -0.002771067 -0.000018390 -0.002404888 0.006198649 -0.000078812 0.003812563 0.005688453 0.000020751 -0.004571037 0.005021505 -0.000079870 0.001717360 0.005749089 0.000054841 0.002623908 0.004699113 0.003895840 0.002740128 0.004470569 -0.003714387 -0.004558979 -0.003414411 -0.000017644 0.003403153 0.000183175 0.005090679 -0.004822219 0.000311655 -0.000059992 0.003455679 0.000035526 -0.005014217 0.003867884 -0.005473074 0.000089837 -0.004739782 -0.005073771 -0.000009129 0.002312236 -0.007416933 0.000047644 -0.004268257 0.000101224 -0.000039511 0.004639432 0.000121209 -0.000003616 -0.002228709 -0.003712656 0.000021165 0.001963400 -0.004302810 -0.000014839 0.191286838 0.023589605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.658361998189 -992.658387020859 -0.000025022670 -992.658354789229 0.000032231631 -992.658393883529 -0.000039094300 -992.658395667168 -0.000001783639 -992.658395767914 -0.000000100746 -992.658395775391 -0.000000007477 -992.658395776342 -0.000000000951 -992.658395776493 -0.000000000151 -992.658395776473 0.000000000020 -992.658395776 10 9.878583848423e+02 -5.650083102991e+03 1.989752253815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 2818572288 MDV= 2206523185 LenX= 2206523185 LenY= 2206453048 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 V V V V V V V V V V V V V -18.956832 -18.956084 -14.197947 -14.196220 -10.142659 -10.139428 -10.087026 -10.086147 -10.075579 -10.074658 -10.061790 -10.061021 -10.042555 -10.029703 -10.029179 -10.028789 -10.028729 -10.026755 -10.025921 -10.018556 -10.018206 -10.017877 -10.017229 -1.163342 -1.162370 -1.019530 -1.018055 -0.906676 -0.904150 -0.866597 -0.835561 -0.812392 -0.811407 -0.799334 -0.797506 -0.791913 -0.760021 -0.714487 -0.693661 -0.692408 -0.673692 -0.664475 -0.659982 -0.632980 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2.810985 2.525937 2.524677 2.800879 2.820698 2.919815 2.905575 2.813028 2.877227 2.661935 2.535975 2.628581 2.629821 2.769145 2.851036 3.047444 2.814966 2.747480 2.800367 2.894050 2.869104 3.038008 2.952672 3.005050 3.894000 3.925681 5.436460 5.458471 57.405101 57.407149 57.407229 57.402280 57.401841 57.401763 57.398288 57.398325 57.400185 57.406143 57.405937 57.394942 57.395573 57.396207 57.396205 57.399006 57.389380 57.383123 57.384134 80.071507 80.071792 105.842134 105.841928 9.878583848423D+02 PT2069.199S Tue Sep 5 13:28:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.148975 -0.244067 -0.091723 -0.198621 0.266885 0.261431 0.335991 0.473877 0.193647 0.222519 -0.370520 -0.346547 -0.375521 -0.453532 -0.661042 -0.655885 -0.345174 -0.358482 -0.132173 -0.209870 -0.223342 -0.203653 -0.211000 0.261031 0.260952 0.247881 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0.11759 0.23962 1.17419 0.81415 0.73438 0.56454 0.88571 0.92962 0.86175 0.02922 0.11730 0.28515 1.17419 0.81416 0.73434 0.55697 0.88456 0.92815 0.86396 0.05012 0.11863 0.27826 1.17422 0.81438 0.73486 0.73099 0.97334 0.74975 0.97809 0.20656 0.07400 0.19978 1.17422 0.81439 0.73577 0.72615 0.96405 0.75698 0.98096 0.18584 0.07855 0.20652 1.17434 0.81411 0.75063 0.56789 0.92905 0.92694 0.77467 0.05305 0.12829 0.22533 1.17434 0.81411 0.75057 0.56851 0.93072 0.92501 0.77491 0.05528 0.12367 0.22523 1.17444 0.81396 0.76481 0.53505 0.92022 0.96613 0.69931 -0.03519 0.06529 0.19690 1.17442 0.81414 0.75812 0.53682 0.95408 0.89706 0.74735 0.13729 -0.04574 0.22961 1.17442 0.81413 0.75756 0.54132 0.95427 0.89773 0.74697 0.13689 -0.04701 0.22903 1.17442 0.81415 0.75807 0.53520 0.90263 0.94640 0.74975 -0.01150 0.10168 0.23286 1.17442 0.81415 0.75827 0.53589 0.90164 0.94791 0.74874 -0.01717 0.10635 0.23237 0.51122 0.23478 0.51102 0.22785 0.51076 0.23337 0.51106 0.24748 0.50679 0.22803 0.50682 0.22838 0.50883 0.23366 0.50624 0.22569 0.51016 0.24573 0.50627 0.22612 0.50777 0.21942 0.50777 0.21929 0.50850 0.21315 0.51184 0.23610 0.51180 0.23585 0.51159 0.23253 0.51156 0.23235 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244406 -0.247766 -0.232523 -0.225393 0.306109 0.281736 0.419765 0.437457 0.219155 0.215967 -0.351517 -0.337770 -0.395994 -0.403343 -0.635950 -0.623436 -0.344306 -0.342356 -0.100923 -0.203149 -0.205329 -0.203678 -0.202572 0.254004 0.261126 0.255872 0.241458 0.265181 0.264799 0.257502 0.268075 0.244112 0.267605 0.272816 0.272937 0.278347 0.252065 0.252353 0.255882 0.256085 1.00000 1.23579648e-01 1.89443564e+00 -1.77466094e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3141 4.8152 -0.0045 4.8254 0.9249 -87.9547 -138.9444 -0.7286 0.0999 -0.0065 76.2497 -12.6300 -63.6197 -0.7286 0.0999 -0.0065 4.2304 -9.0578 0.7990 -0.5371 8.1468 0.1332 0.3639 -1.0575 0.1580 -0.0480 -9784.7943 -1718.5508 -158.2890 52.2708 -1.2562 43.0953 0.1115 -5.8644 0.4267 -1982.2096 -2778.9389 -403.4750 -0.1646 -1.0720 29.3419 0 -992.6583958 7.439E-9 1.93E-4 56.6897548,-9.3900913,-47.2996635,-0.5417013,0.0743077,-0.00481 C01 [X(C19H17N2O2)] 0.0991692 1.7379557 0.0015931 @ -0.000527172 -0.000371400 0.000007665 -0.000304663 0.000323571 0.000002936 -0.000521592 -0.000872390 -0.000018933 -0.000175471 0.000169831 0.000018370 0.000873452 0.000458511 0.000012404 -0.000013162 0.000241843 -0.000019891 -0.000209146 0.000599748 0.000007270 -0.000195848 -0.000425288 -0.000004644 0.000472363 0.000328194 -0.000008978 0.000401746 -0.000219947 -0.000002316 -0.000079460 -0.000165537 0.000000942 -0.000114962 -0.000127464 0.000005604 -0.000072156 -0.000152453 -0.000007393 0.000194366 -0.000109677 0.000006126 0.000333111 -0.000157972 0.000007376 0.000184041 -0.000145469 -0.000002203 -0.000195112 0.000040341 -0.000001227 -0.000050483 0.000137460 -0.000001454 -0.000059879 0.000021387 -0.000004157 -0.000052142 0.000170775 0.000000418 0.000092757 0.000178314 -0.000000520 0.000156429 -0.000088258 -0.000001693 -0.000146672 -0.000109948 0.000001183 -0.000013620 0.000051591 -0.000001687 0.000053647 0.000035041 0.000001137 0.000035616 0.000031561 0.000002940 -0.000015236 0.000040974 0.000006708 -0.000039328 0.000040588 0.000000863 -0.000040215 0.000040056 -0.000004850 0.000000480 0.000009832 0.000001604 -0.000013648 0.000014740 0.000022953 -0.000043751 0.000038589 -0.000012266 -0.000003714 0.000003621 -0.000017346 0.000039107 -0.000023627 0.000000374 -0.000004188 -0.000038591 0.000000385 0.000040589 0.000013681 0.000001729 -0.000001551 0.000030365 0.000000030 -0.000008440 0.000015633 -0.000000374 0.000029426 -0.000024129 0.000000771 -0.000005518 -0.000004096 0.000000143 288.2154999999998 AuxInfo=1/0/N:15,16,20,21,22,23,19,11,12,17,18,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OONNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s3;s4;s9;s10;s13s14;s11;s12;s17s20;s18s21;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000161028 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H17N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 1 1 AuxInfo=1/0/N:15,16,20,21,22,23,19,11,12,17,18,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OONNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s3;s4;s9;s10;s13s14;s11;s12;s17s20;s18s21;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16472.inp" -scrdir="/scratch/" chk=000161028-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 000161028 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000869 0.000191 0.034382 0.006396 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.562507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.8140686562 264 620 264 80 80 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:15,16,20,21,22,23,19,11,12,17,18,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OONNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s3;s4;s9;s10;s13s14;s11;s12;s17s20;s18s21;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011782 0.000000 2.267861 6.529250 0.000000 6.555247 2.266042 7.514757 0.000000 2.308676 7.216445 1.422576 8.504357 0.000000 7.221737 2.303302 8.488628 1.420280 9.337633 0.000000 1.399641 5.151391 1.383104 6.245130 2.285937 7.152793 0.000000 5.174792 1.402708 6.235338 1.383615 7.162622 2.285495 4.927262 0.000000 1.428888 6.404184 2.270058 7.983459 1.414941 8.637472 2.272392 6.603501 0.000000 6.396099 1.426738 7.955779 2.269788 8.627411 1.413126 6.578127 2.276163 7.766382 0.000000 3.642151 8.607441 2.593556 9.906009 1.405599 10.741809 3.672023 8.567390 2.451756 10.012482 0.000000 8.611464 3.639079 9.890563 2.586268 10.741526 1.405504 8.557734 3.669816 10.021571 2.453874 12.145247 0.000000 2.454211 4.290990 2.511719 5.015713 3.658647 6.055933 1.403835 3.776313 3.619097 5.688320 5.014491 7.446085 0.000000 4.311911 2.445868 5.002081 2.526809 6.059133 3.663955 3.776463 1.404740 5.706500 3.617107 7.448332 5.019462 2.494100 0.000000 3.684816 7.377337 1.470000 7.983833 2.581154 9.114647 2.525899 6.829239 3.701244 8.782058 3.255696 10.488506 3.095603 5.473267 0.000000 7.466668 3.695094 8.059070 1.469287 9.199438 2.550353 6.913869 2.552350 8.871886 3.687912 10.573604 3.194338 5.563282 3.169734 8.275115 0.000000 2.534097 7.131015 3.615755 8.931687 2.477760 9.423476 3.632192 7.550549 1.394301 8.405239 2.908879 10.768211 4.924642 6.814939 4.992905 9.940992 0.000000 7.111432 2.535772 8.897716 3.614295 9.406551 2.474412 7.516026 3.637383 8.396145 1.394517 10.752593 2.910207 6.790444 4.921795 9.851360 4.969754 8.836454 0.000000 2.904288 2.883040 3.779817 3.787018 4.717725 4.709304 2.464748 2.463391 4.299609 4.280250 6.118993 6.110750 1.408855 1.408254 4.501942 4.572766 5.415118 5.392054 0.000000 4.173369 9.166407 3.791670 10.695115 2.400224 11.394556 4.616933 9.323515 2.762253 10.524241 1.416408 12.781726 6.016275 8.331572 4.643919 11.497252 2.476162 11.108229 6.945729 0.000000 9.160395 4.172524 10.672867 3.785582 11.387701 2.398196 9.304445 4.617470 10.525417 2.764545 12.775462 1.416507 8.321852 6.019303 11.410385 4.586337 11.116256 2.477999 6.932338 13.279773 0.000000 3.755531 8.528555 4.183613 10.271131 2.794979 10.813416 4.605113 8.887548 2.379765 9.816933 2.479296 12.167542 5.983483 8.066079 5.347117 11.221821 1.418360 10.253335 6.657873 1.419852 12.533116 0.000000 8.511263 3.755357 10.239858 4.178251 10.798284 2.790232 8.856790 4.607183 9.809097 2.379915 12.153412 2.478647 8.045867 5.982109 11.132164 5.303381 10.253401 1.418821 6.637326 12.525827 1.419939 11.669747 0.000000 4.505910 9.350688 2.967931 10.474563 2.197591 11.404903 4.253075 9.176126 3.457942 10.771357 1.093425 12.810133 5.479630 7.968219 3.114542 11.018567 4.002198 11.591460 6.712879 2.188273 13.521659 3.468962 12.976237 0.000000 9.355927 4.498016 10.459017 2.953795 11.403848 2.195337 9.168261 4.243104 10.780236 3.457552 12.809097 1.093326 7.966818 5.480553 10.929793 3.032991 11.606494 4.003496 6.703515 13.526725 2.192080 12.989414 3.470897 13.411894 0.000000 3.417258 4.959805 2.769872 5.232061 4.125081 6.433566 2.138497 4.168730 4.404329 6.288275 5.362895 7.776987 1.094455 2.770525 2.789505 5.489756 5.770687 7.495030 2.177930 6.525178 8.786170 6.696288 8.668101 5.623188 8.162890 0.000000 4.970292 3.416606 5.203447 2.804407 6.419562 4.151238 4.160618 2.144974 6.291570 4.417212 7.760621 5.390483 2.762954 1.093907 5.376869 2.901158 7.504329 5.782059 2.172515 8.777304 6.549379 8.671335 6.712609 8.144953 5.648272 2.589163 0.000000 4.102847 7.328546 2.126435 7.757154 3.289185 8.937267 2.866475 6.675840 4.290184 8.700655 3.990981 10.284470 3.124948 5.306578 1.103687 7.949108 5.597292 9.822357 4.483770 5.350140 11.260365 6.014739 11.059543 3.827129 10.669706 2.632363 5.099420 0.000000 4.099729 7.317819 2.126075 7.743906 3.293865 8.925105 2.860518 6.663359 4.291974 8.689819 3.999883 10.272252 3.113696 5.293564 1.103645 7.935037 5.600634 9.812585 4.472419 5.358931 11.249030 6.021198 11.049303 3.838238 10.656927 2.618568 5.085393 1.802650 0.000000 4.354825 8.412548 2.102987 9.079716 2.673302 10.197494 3.401645 7.912211 4.018060 9.826437 2.833165 11.576142 4.156382 6.565245 1.099104 9.369715 5.145067 10.859205 5.553040 4.245177 12.478229 5.200989 12.161992 2.356025 12.027173 3.887535 6.473271 1.788115 1.787746 0.000000 8.141908 4.276737 8.724357 2.118545 9.866716 2.872170 7.594082 3.252637 9.541165 4.097447 11.233989 3.213867 6.251559 3.904003 8.911583 1.103485 10.599296 5.275138 5.277937 12.158497 4.589841 11.880499 5.442594 11.668853 2.861437 6.152725 3.617404 8.473717 8.650770 9.999207 0.000000 7.039917 4.030409 7.353527 2.117653 8.577328 3.444161 6.312841 2.681964 8.401099 4.371788 9.917808 4.257302 4.919488 2.768352 7.424246 1.098525 9.562338 5.730865 4.148988 10.929404 5.626522 10.777132 6.234049 10.280224 4.130247 4.674079 2.158299 7.064264 7.045423 8.506998 1.788741 0.000000 8.160349 4.280612 8.747475 2.117527 9.888750 2.860475 7.615402 3.261595 9.560552 4.091979 11.256763 3.191867 6.273284 3.921482 8.936732 1.103412 10.617031 5.266265 5.296006 12.179852 4.568947 11.899567 5.427092 11.693030 2.833659 6.176861 3.639044 8.688947 8.487738 10.023183 1.799678 1.787992 0.000000 2.856177 6.806369 4.445348 8.776662 3.470151 9.108415 4.167488 7.418723 2.181074 7.981862 4.001063 10.402973 5.307109 6.873663 5.882186 9.902900 1.092238 8.256737 5.523307 3.475764 10.621139 2.204535 9.659337 5.094414 11.303731 6.264144 7.682792 6.433336 6.435237 6.140795 10.547196 9.641791 10.562583 0.000000 6.778303 2.861610 8.737623 4.446346 9.086431 3.467590 7.376582 4.175957 7.966419 2.181767 10.382687 4.002420 6.843071 5.303354 9.815228 5.868783 8.251065 1.092255 5.497569 10.608684 3.477111 9.654482 2.204818 11.283986 5.095726 7.665834 6.271106 9.856245 9.847647 10.771142 6.221446 6.530424 6.215403 7.574747 0.000000 2.543166 2.516987 4.062076 4.060217 4.700677 4.680304 2.679368 2.677921 3.965594 3.935093 6.095033 6.074023 2.151088 2.151366 5.062080 5.112904 4.872894 4.837470 1.097998 6.716467 6.689484 6.213766 6.180074 6.836277 6.814650 3.128318 3.124962 5.151852 5.142419 6.036686 5.793496 4.889002 5.808078 4.791626 4.754261 0.000000 5.266678 10.260106 4.729234 11.779303 3.395941 12.488208 5.658432 10.410189 3.856105 11.615717 2.169023 13.875749 7.048428 9.398816 5.393870 12.559656 3.455732 12.184433 8.020364 1.094079 14.369636 2.173868 13.602785 2.506621 14.618228 7.493516 9.811270 6.091581 6.101891 4.815284 13.217816 11.967665 13.239685 4.368587 11.664300 7.809564 0.000000 10.253849 5.265847 11.758001 4.723118 12.481546 3.394928 10.392153 5.658675 11.616387 3.858400 13.869559 2.169899 9.390816 7.052515 12.473455 5.329256 12.191198 3.457179 8.008007 14.369104 1.094107 13.608934 2.173943 14.613612 2.513752 9.822993 7.520211 12.305777 12.294360 13.546269 5.215236 6.409323 5.191281 11.674875 4.369233 7.782826 15.458229 0.000000 4.681473 9.243834 5.275577 11.096084 3.888533 11.544883 5.639942 9.716747 3.378559 10.472016 3.458709 12.869409 6.997550 8.981679 6.433822 12.112977 2.172285 10.789247 7.578467 2.176272 13.139574 1.093804 12.193436 4.357029 13.735325 7.751855 9.642673 7.094316 7.101124 6.245240 12.764853 11.720992 12.782941 2.534613 10.105784 7.040522 2.489151 14.199215 0.000000 9.219762 4.681872 11.060656 5.270341 11.525072 3.883868 9.680522 5.642532 10.458222 3.378276 12.850615 3.458192 8.957570 6.995221 12.022838 6.388733 10.782961 2.171794 7.555534 13.127235 2.176135 12.187626 1.093865 13.717686 4.360218 9.635577 7.766773 11.980423 11.970794 13.030496 6.494699 7.327322 6.478565 10.103676 2.533425 7.004206 14.188376 2.488833 12.632030 0.000000 C19H17N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:15,16,20,21,22,23,19,11,12,17,18,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OONNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s3;s4;s9;s10;s13s14;s11;s12;s17s20;s18s21;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6779054 0.0880036 0.0779705 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= 14878 NPrTT= 76779 LenC2= 11553 LenP2D= 36052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.08D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -992.294497616704 -992.391711680278 -0.097214063573 -992.571876493014 -0.180164812736 -992.137668207279 0.434208285735 -992.620764772733 -0.483096565454 -992.654623286403 -0.033858513670 -992.657715978949 -0.003092692546 -992.658159396125 -0.000443417176 -992.658171672762 -0.000012276637 -992.658174937259 -0.000003264497 -992.658399201893 -0.000224264634 -992.658399286028 -0.000000084134 -992.658399409401 -0.000000123373 -992.658399510074 -0.000000100674 -992.658399523237 -0.000000013163 -992.658399524586 -0.000000001349 -992.658399524849 -0.000000000263 -992.658399524827 0.000000000022 -992.658399525 18 9.878583761767e+02 -5.650083109749e+03 1.989752265391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134386. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.78D+03 5.85D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 6.95D+02 5.90D+00. 120 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.61D+00 1.51D-01. 120 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.33D-03 2.85D-03. 89 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.28D-07 2.69D-05. 19 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.37D-11 3.17D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.47D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 590 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 663.248 0.752 245.124 0.005 0.058 92.517 1368.819 1.469 492.885 -0.029 0.105 139.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3324.300S Tue Sep 5 13:42:27 2017 -18.95683 -18.95608 -14.19795 -14.19622 -10.14266 -10.13943 -10.08703 -10.08615 -10.07558 -10.07466 -10.06179 -10.06102 -10.04256 -10.02970 -10.02918 -10.02879 -10.02873 -10.02675 -10.02592 -10.01856 -10.01821 -10.01788 -10.01723 -1.16334 -1.16237 -1.01953 -1.01805 -0.90668 -0.90415 -0.86660 -0.83556 -0.81239 -0.81141 -0.79933 -0.79751 -0.79191 -0.76002 -0.71449 -0.69366 -0.69241 -0.67369 -0.66447 -0.65998 -0.63298 -0.60232 -0.60014 -0.59135 -0.58992 -0.57146 -0.56362 -0.56244 -0.53136 -0.52546 -0.52352 -0.51712 -0.51620 -0.51286 -0.50899 -0.50763 -0.50648 -0.50225 -0.49434 -0.48757 -0.46441 -0.46084 -0.44582 -0.44450 -0.43801 -0.43789 -0.43726 -0.42450 -0.42327 -0.41948 -0.41530 -0.39439 -0.35648 -0.33555 -0.33441 -0.32995 -0.28484 -0.21326 -0.15273 -0.14686 -0.14112 -0.13798 -0.11404 -0.07099 -0.07032 -0.06339 -0.03951 -0.03883 -0.03307 -0.02775 -0.02279 -0.02058 -0.00814 -0.00768 0.00355 0.00882 0.01958 0.02721 0.02915 0.03309 0.04056 0.04454 0.04673 0.05050 0.05149 0.05340 0.05577 0.06124 0.07974 0.08421 0.09067 0.09868 0.10051 0.10428 0.10498 0.11704 0.12380 0.12518 0.13303 0.14120 0.15193 0.15990 0.16466 0.16610 0.16859 0.16956 0.17538 0.17782 0.18717 0.19451 0.20083 0.20359 0.21032 0.21051 0.21432 0.22463 0.23239 0.23391 0.24248 0.24958 0.25168 0.25185 0.25508 0.26060 0.26183 0.26529 0.26837 0.27058 0.28293 0.28514 0.29161 0.29494 0.29536 0.30335 0.30533 0.30820 0.31037 0.31747 0.32193 0.32352 0.32752 0.34192 0.34838 0.35174 0.36792 0.38039 0.38165 0.38680 0.39195 0.39482 0.40076 0.42466 0.46318 0.49075 0.49288 0.49462 0.49968 0.50818 0.51190 0.51453 0.52257 0.52619 0.54654 0.55337 0.55650 0.58065 0.59588 0.59684 0.63220 0.64942 0.66034 0.68298 0.70874 0.74316 0.75530 0.76454 0.77738 0.78701 0.79874 0.80493 0.81928 0.82633 0.84258 0.84443 0.84768 0.85352 0.88441 0.88887 0.91125 0.92225 0.93039 0.94581 0.94801 0.95626 0.95824 0.97289 0.98848 1.01081 1.01385 1.03647 1.04885 1.07242 1.07981 1.09984 1.11463 1.11887 1.13204 1.17026 1.18862 1.20970 1.24632 1.29897 1.35181 1.35230 1.39123 1.41144 1.65563 1.65741 22.14978 22.22121 22.27438 22.31505 22.39461 22.40389 22.41606 22.43794 22.44944 22.46116 22.46243 22.51558 22.51698 22.54849 22.55016 22.59922 22.63806 22.65375 22.65604 31.38588 31.39405 41.40103 41.40190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244410 -0.247760 -0.232550 -0.225387 0.306110 0.281721 0.419807 0.437439 0.219153 0.215958 -0.351513 -0.337765 -0.395994 -0.403343 -0.635943 -0.623439 -0.344312 -0.342343 -0.100923 -0.203155 -0.205322 -0.203676 -0.202572 0.254006 0.261130 0.255867 0.241457 0.265179 0.264797 0.257502 0.268076 0.244112 0.267606 0.272817 0.272937 0.278349 0.252068 0.252351 0.255882 0.256085 1.00000 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 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.244410 -0.247760 -0.232550 -0.225387 0.306110 0.281721 0.419807 0.437439 0.219153 0.215958 -0.097507 -0.076635 -0.140128 -0.161886 0.151535 0.156355 -0.071496 -0.069406 0.177425 0.048913 0.047029 0.052205 0.053514 1.00000 8.06565662e-02 1.73891152e+00 1.73332638e-03 6.63247664e+02 7.52434453e-01 2.45123912e+02 5.21328535e-03 5.79930090e-02 9.25171132e+01 -84.2150 -0.0014 -0.0003 0.0012 1.6923 7.0692 8.0235 26.6719 32.6464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -84.2030 26.5953 32.6413 34.0539 46.5389 73.2351 107.0037 127.0773 133.3782 150.2738 178.3342 232.3771 241.6608 249.1708 260.1395 280.3100 298.3602 310.1030 331.7869 362.0432 409.6093 425.3151 430.2647 480.5287 508.5917 557.0040 558.3086 558.9675 567.1232 583.8069 626.8504 649.9683 653.2123 653.4085 677.6284 724.5661 725.9809 731.6529 749.7868 757.9292 759.3656 792.9994 844.6379 848.3251 854.4152 855.2600 857.7510 876.9709 911.6269 941.1331 942.4473 987.3054 989.4389 990.3428 1008.7205 1010.4858 1065.3979 1065.8994 1085.5761 1093.2810 1122.6277 1122.7721 1125.9684 1128.4021 1159.0828 1161.5393 1184.8209 1185.3648 1222.9314 1256.3885 1267.7936 1268.9022 1287.2049 1300.0701 1304.2165 1339.1659 1364.4514 1372.8247 1411.7492 1413.3358 1438.8737 1444.2183 1452.0605 1461.5892 1465.1612 1466.7902 1469.3687 1473.9630 1481.4523 1486.0981 1527.0592 1602.8982 1610.6550 1619.7528 1625.7187 1639.8350 1653.9487 3003.9548 3008.0350 3091.7197 3094.9137 3129.7324 3138.7961 3144.4082 3153.8296 3157.4321 3157.8439 3159.0026 3168.7075 3169.8007 3181.5905 3182.1425 3193.9004 3194.1563 1.0239 3.7637 5.8926 5.2044 1.0686 5.7347 5.7069 3.0391 3.1699 5.2163 4.7307 4.7352 2.3878 3.3847 3.3893 5.9925 4.6609 4.3517 4.2985 4.4734 4.6128 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