Gaussian 09 GINC-KIMIK2020 CBGUSER 000265777 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.11366099999987 0 1 AuxInfo=1/0/N:12,13,17,15,16,10,11,8,9,14,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/CRV:3.3,4.3,5.3,10.3,11.2,12.2,16.1,17.4/rA:33P4O1NNNN2N2CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s3;s4;s3s8;s4s9;s8;s9;s5s6s7;s6;s7;s15s16;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11240.inp" -scrdir="/scratch/" chk=000265777.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265777 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 31 16 14 14 14 14 14 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 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 2 2 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 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 1 1 1 1 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 2 3 4 5 8 10 9 11 14 30 14 15 14 16 10 12 18 11 13 19 20 21 22 23 24 25 26 27 28 29 17 31 17 32 33 1.4819 1.7602 1.7469 1.7828 1.5019 1.4946 1.4999 1.4937 1.3863 1.0397 1.3887 1.3536 1.3895 1.3549 1.5217 1.5057 1.1056 1.5219 1.506 1.104 1.0961 1.095 1.095 1.0972 1.097 1.1001 1.0979 1.0997 1.0979 1.0973 1.4052 1.0982 1.4032 1.0978 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 1 14 14 14 3 3 10 10 12 4 4 11 11 13 3 3 8 8 20 4 4 9 9 22 8 8 8 24 24 25 9 9 9 27 27 28 5 5 6 6 6 17 7 7 17 15 15 16 1 1 1 1 1 1 3 3 4 4 5 5 5 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 8 10 9 11 14 30 30 15 16 12 18 12 18 18 13 19 13 19 19 20 21 20 21 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 17 31 31 17 32 32 16 33 33 114.9484 115.8751 115.5925 103.5662 96.2925 108.2702 122.4801 118.9879 125.9926 121.8021 118.6813 120.0472 116.8578 116.5243 116.5662 115.5817 119.8552 120.723 118.7879 112.7586 115.5576 119.9323 120.9483 118.4602 112.8034 114.4898 122.0742 120.494 121.1784 110.5072 114.5999 121.6418 120.6811 120.4693 111.0738 110.9106 112.1227 111.0169 107.6487 108.2096 106.7322 112.1615 111.0974 110.8248 106.8246 107.5916 108.1392 118.5138 116.9164 124.5121 122.3961 116.0176 121.5856 122.3143 115.9982 121.6868 117.6521 121.1407 121.2066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 30 30 15 15 14 14 16 16 14 14 12 12 18 18 3 3 3 10 10 10 18 18 18 13 13 19 19 4 4 4 11 11 11 19 19 19 6 6 31 31 7 7 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 10 10 9 9 11 11 14 14 14 14 14 14 15 15 14 14 16 16 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 14 30 14 30 14 30 12 18 20 21 13 19 22 23 6 7 6 7 5 7 17 31 5 6 17 32 20 21 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 27 28 29 27 28 29 27 28 29 16 33 16 33 15 33 15 33 -103.5026 -31.1715 23.8987 96.2298 134.4508 -153.2181 -118.4122 -43.0149 114.7685 -169.8343 13.3252 88.7224 47.1949 -108.4985 168.7512 13.0577 -84.6946 119.6119 -140.3073 -0.0156 134.4138 -3.2969 -137.6738 2.7763 130.9361 -7.3639 -158.4005 24.2371 -1.9402 -179.3026 -178.6366 -1.4909 -0.1816 -179.8745 179.4555 2.2684 -1.3985 178.9041 -1.0363 145.2216 -148.179 -1.9212 -149.2129 -28.837 90.4451 -81.2402 39.1357 158.4178 67.7196 -171.9046 -52.6224 -0.8862 145.6404 -147.9276 -1.4009 -30.1233 89.3574 -150.393 37.9011 157.3818 -82.3686 -173.3533 -53.8726 66.377 0.9358 -178.789 -179.3882 0.887 -0.0937 179.6309 179.5867 -0.6887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8707 LenP2D= 27746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.42D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00258 0.00688 0.01134 0.01217 0.01455 0.01874 0.01952 0.02021 0.02032 0.02095 0.02127 0.02154 0.02229 0.02434 0.02657 0.02990 0.03489 0.03700 0.04079 0.04128 0.04569 0.04787 0.05016 0.05786 0.05809 0.05816 0.05863 0.08035 0.08834 0.10151 0.11044 0.11712 0.11730 0.12281 0.12679 0.13733 0.14938 0.15177 0.15726 0.15910 0.15999 0.16001 0.16001 0.16006 0.16025 0.16082 0.16274 0.16446 0.17450 0.18226 0.18515 0.18981 0.22086 0.22290 0.23162 0.24976 0.25604 0.26355 0.26907 0.27372 0.28000 0.28059 0.28798 0.31608 0.31798 0.31863 0.32008 0.32947 0.33356 0.33700 0.33784 0.33811 0.33888 0.33925 0.33928 0.33990 0.34015 0.34111 0.34182 0.34268 0.34474 0.35003 0.35801 0.41810 0.43465 0.44058 0.46574 0.47085 0.48608 0.51726 0.54151 0.57344 RFO step: Lambda=-1.09244331D-07. 1 2 3 0.00202978 0.00000315 0.00000000 0.00000173 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 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 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 3.02202 3.38253 3.34562 3.36839 2.87084 2.88547 2.86336 2.85686 2.60865 1.93506 2.60080 2.57352 2.60297 2.57248 2.86555 2.86272 2.07711 2.87608 2.86323 2.07624 2.06882 2.07398 2.06973 2.07123 2.08990 2.08563 2.08740 2.08531 2.08817 2.09009 2.67416 2.07063 2.67163 2.07048 2.06357 2.04220 1.99721 2.03073 1.76761 1.63723 1.94360 2.05581 2.03421 2.18127 2.11503 2.18412 2.04160 2.04669 2.02075 2.02423 2.01972 2.01720 2.14125 2.01161 2.01739 2.02491 2.01662 2.14546 2.00183 2.02311 1.98549 2.04152 2.08937 2.05573 2.03089 1.98900 2.04286 2.09316 2.04482 2.03323 1.92944 1.93058 1.92722 1.89537 1.89244 1.88766 1.93071 1.93306 1.92753 1.88684 1.89491 1.88953 2.04207 2.03914 2.20192 2.14325 2.02080 2.11912 2.14023 2.02484 2.11808 2.03501 2.12520 2.12291 -1.01232 0.17515 1.17110 2.35857 3.13764 -1.95809 -2.16723 -0.88218 1.90265 -3.09548 0.18061 1.46566 0.95370 -2.02587 3.09598 0.11641 -1.37769 1.92593 -2.43186 0.00542 2.44481 -0.00229 -2.37802 0.07526 2.31796 -0.13964 -2.88314 0.26920 0.09600 -3.03485 3.12760 -0.02587 -0.01492 3.13223 -3.10842 0.04504 -0.02416 3.12621 -0.02379 2.61986 -2.64996 -0.00632 -2.77919 -0.67915 1.40981 -1.55781 0.54223 2.63119 1.06680 -3.11634 -1.02738 -0.01923 2.61479 -2.64709 -0.01306 -0.68233 1.40947 -2.78063 0.52802 2.61982 -1.57028 -3.13303 -1.04123 1.05186 0.03219 -3.12185 -3.11526 0.01388 -0.01131 -3.14047 3.12105 -0.00811 -0.00009 0.00005 -0.00005 -0.00001 -0.00003 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00024 0.00010 -0.00003 0.00001 -0.00004 -0.00009 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00005 0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00011 0.00002 0.00004 -0.00010 -0.00008 0.00008 0.00017 0.00012 0.00008 -0.00010 0.00000 -0.00001 0.00019 0.00004 -0.00007 -0.00009 -0.00001 0.00010 -0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00006 0.00008 -0.00025 0.00011 -0.00004 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00011 0.00007 -0.00002 -0.00001 0.00006 -0.00001 0.00005 -0.00002 0.00001 -0.00002 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00332 0.00327 0.00324 0.00319 0.00328 0.00323 -0.00083 -0.00064 -0.00079 -0.00060 -0.00078 -0.00059 0.00008 -0.00062 0.00014 -0.00056 0.00003 -0.00066 -0.00021 0.00008 -0.00001 -0.00026 0.00021 0.00026 -0.00006 -0.00004 -0.00023 -0.00020 0.00048 0.00051 -0.00016 -0.00020 0.00026 -0.00025 0.00006 0.00009 -0.00005 0.00010 -0.00033 -0.00045 0.00003 -0.00009 0.00055 0.00045 0.00050 0.00063 0.00054 0.00059 0.00024 0.00015 0.00020 -0.00014 -0.00005 -0.00008 0.00001 0.00047 0.00051 0.00051 0.00048 0.00052 0.00052 0.00042 0.00046 0.00046 -0.00023 -0.00020 0.00031 0.00033 0.00011 0.00009 -0.00005 -0.00007 -0.00016 0.00018 -0.00022 -0.00007 0.00005 0.00013 -0.00019 -0.00008 -0.00006 0.00000 0.00005 -0.00001 0.00001 0.00002 -0.00007 -0.00002 -0.00003 0.00007 -0.00007 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00026 0.00019 0.00020 -0.00020 0.00007 -0.00023 -0.00028 0.00033 0.00025 0.00028 -0.00016 -0.00003 0.00001 0.00001 -0.00025 -0.00011 0.00004 -0.00005 0.00017 0.00010 -0.00012 0.00009 -0.00002 -0.00004 0.00015 -0.00015 -0.00020 0.00017 0.00001 0.00006 -0.00003 -0.00001 -0.00003 0.00004 -0.00017 0.00011 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00008 0.00001 0.00002 0.00002 -0.00003 0.00007 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00016 -0.00009 0.00000 -0.00025 0.00005 -0.00020 -0.00129 -0.00091 -0.00131 -0.00093 -0.00120 -0.00081 0.00053 -0.00012 0.00050 -0.00014 0.00065 0.00001 -0.00010 -0.00027 0.00047 0.00045 0.00031 0.00021 -0.00029 -0.00040 -0.00083 -0.00073 -0.00020 -0.00010 0.00011 -0.00001 0.00003 -0.00024 0.00008 0.00020 -0.00042 0.00045 0.00059 0.00056 0.00019 0.00016 0.00004 0.00001 0.00010 -0.00001 -0.00003 0.00006 0.00033 0.00030 0.00039 -0.00004 -0.00003 -0.00010 -0.00009 0.00020 0.00023 0.00021 0.00026 0.00029 0.00027 0.00032 0.00035 0.00033 -0.00024 -0.00026 0.00005 0.00003 0.00045 0.00047 -0.00047 -0.00046 -0.00023 0.00011 -0.00046 0.00003 0.00002 0.00014 -0.00024 -0.00016 -0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00012 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00027 0.00020 0.00009 -0.00018 0.00011 -0.00033 -0.00037 0.00041 0.00042 0.00040 -0.00009 -0.00013 0.00001 0.00000 -0.00006 -0.00007 -0.00003 -0.00014 0.00016 0.00019 -0.00015 0.00013 -0.00006 -0.00006 0.00014 -0.00009 -0.00012 -0.00008 0.00011 0.00001 -0.00005 -0.00002 -0.00002 0.00008 -0.00016 0.00000 0.00013 -0.00001 0.00000 0.00004 0.00001 0.00007 -0.00010 0.00002 0.00000 0.00000 -0.00008 0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00348 0.00318 0.00324 0.00294 0.00333 0.00303 -0.00212 -0.00155 -0.00210 -0.00152 -0.00198 -0.00140 0.00060 -0.00074 0.00064 -0.00070 0.00068 -0.00066 -0.00030 -0.00019 0.00046 0.00019 0.00052 0.00047 -0.00036 -0.00044 -0.00106 -0.00093 0.00028 0.00042 -0.00006 -0.00020 0.00029 -0.00049 0.00014 0.00029 -0.00047 0.00056 0.00026 0.00011 0.00022 0.00007 0.00058 0.00047 0.00061 0.00062 0.00050 0.00064 0.00057 0.00045 0.00059 -0.00018 -0.00008 -0.00018 -0.00008 0.00066 0.00073 0.00072 0.00074 0.00081 0.00080 0.00074 0.00081 0.00079 -0.00047 -0.00046 0.00036 0.00036 0.00056 0.00056 -0.00052 -0.00052 3.02179 3.38264 3.34516 3.36842 2.87086 2.88561 2.86312 2.85670 2.60859 1.93505 2.60084 2.57352 2.60296 2.57251 2.86550 2.86271 2.07712 2.87620 2.86318 2.07626 2.06881 2.07399 2.06973 2.07122 2.08993 2.08565 2.08739 2.08532 2.08817 2.09011 2.67419 2.07063 2.67164 2.07048 2.06358 2.04225 1.99694 2.03094 1.76770 1.63706 1.94371 2.05547 2.03384 2.18169 2.11545 2.18452 2.04152 2.04656 2.02076 2.02423 2.01966 2.01713 2.14122 2.01146 2.01756 2.02511 2.01647 2.14559 2.00178 2.02305 1.98563 2.04143 2.08926 2.05565 2.03101 1.98901 2.04280 2.09313 2.04480 2.03331 1.92928 1.93059 1.92734 1.89536 1.89244 1.88771 1.93072 1.93313 1.92743 1.88685 1.89492 1.88953 2.04199 2.03923 2.20191 2.14327 2.02080 2.11911 2.14025 2.02484 2.11805 2.03498 2.12522 2.12291 -1.00884 0.17833 1.17435 2.36151 3.14096 -1.95506 -2.16936 -0.88373 1.90055 -3.09701 0.17863 1.46426 0.95430 -2.02660 3.09662 0.11571 -1.37701 1.92527 -2.43216 0.00522 2.44527 -0.00210 -2.37750 0.07573 2.31761 -0.14008 -2.88420 0.26827 0.09628 -3.03443 3.12755 -0.02607 -0.01463 3.13174 -3.10827 0.04533 -0.02463 3.12677 -0.02353 2.61996 -2.64973 -0.00624 -2.77860 -0.67868 1.41042 -1.55719 0.54273 2.63183 1.06737 -3.11589 -1.02679 -0.01941 2.61471 -2.64726 -0.01314 -0.68167 1.41020 -2.77991 0.52876 2.62063 -1.56948 -3.13229 -1.04042 1.05265 0.03173 -3.12231 -3.11491 0.01424 -0.01075 -3.13991 3.12053 -0.00863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.007765 0.002030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.886037e-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 R33 R34 R35 1 1 1 1 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 2 3 4 5 8 10 9 11 14 30 14 15 14 16 10 12 18 11 13 19 20 21 22 23 24 25 26 27 28 29 17 31 17 32 33 1.5992 1.79 1.7704 1.7825 1.5192 1.5269 1.5152 1.5118 1.3804 1.024 1.3763 1.3618 1.3774 1.3613 1.5164 1.5149 1.0992 1.522 1.5152 1.0987 1.0948 1.0975 1.0953 1.096 1.1059 1.1037 1.1046 1.1035 1.105 1.106 1.4151 1.0957 1.4138 1.0957 1.092 -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 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 2 2 2 3 3 4 1 1 1 1 1 1 14 14 14 3 3 10 10 12 4 4 11 11 13 3 3 8 8 20 4 4 9 9 22 8 8 8 24 24 25 9 9 9 27 27 28 5 5 6 6 6 17 7 7 17 15 15 16 1 1 1 1 1 1 3 3 4 4 5 5 5 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 8 10 9 11 14 30 30 15 16 12 18 12 18 18 13 19 13 19 19 20 21 20 21 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 17 31 31 17 32 32 16 33 33 117.0092 114.4316 116.3525 101.2768 93.8066 111.3601 117.789 116.5515 124.9778 121.1823 125.1409 116.9752 117.2668 115.7806 115.9798 115.7216 115.5772 122.6847 115.2566 115.588 116.019 115.5436 122.9261 114.6966 115.9159 113.7601 116.9705 119.7124 117.7845 116.3616 113.9615 117.047 119.9291 117.1595 116.4957 110.5488 110.6142 110.4215 108.5969 108.4288 108.1552 110.6215 110.7563 110.4392 108.1079 108.5704 108.262 117.002 116.8339 126.1609 122.7993 115.7832 121.4168 122.6263 116.015 121.3568 116.5972 121.7651 121.6337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 30 30 15 15 14 14 16 16 14 14 12 12 18 18 3 3 3 10 10 10 18 18 18 13 13 19 19 4 4 4 11 11 11 19 19 19 6 6 31 31 7 7 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 10 10 9 9 11 11 14 14 14 14 14 14 15 15 14 14 16 16 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 14 30 14 30 14 30 12 18 20 21 13 19 22 23 6 7 6 7 5 7 17 31 5 6 17 32 20 21 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 27 28 29 27 28 29 27 28 29 16 33 16 33 15 33 15 -58.0015 10.0352 67.0993 135.136 179.7732 -112.19 -124.1733 -50.5453 109.0141 -177.358 10.3482 83.9762 54.6428 -116.0737 177.3864 6.6699 -78.9361 110.3474 -139.3351 0.3104 140.0775 -0.1312 -136.2505 4.3121 132.8094 -8.001 -165.1917 15.424 5.5003 -173.8839 179.1986 -1.482 -0.8548 179.4636 -178.0992 2.5803 -1.3841 179.1186 -1.3628 150.1068 -151.8314 -0.3618 -159.2357 -38.9122 80.7764 -89.2561 31.0674 150.756 61.1231 -178.5533 -58.8647 -1.1019 149.8167 -151.6669 -0.7483 -39.0948 80.7565 -159.3183 30.2531 150.1044 -89.9704 -179.5094 -59.6581 60.2671 1.8446 -178.8688 -178.4913 0.7952 -0.6481 -179.9357 178.8229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.11366099999987 AuxInfo=1/0/N:12,13,17,15,16,10,11,8,9,14,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/CRV:3.3,4.3,5.3,10.3,11.2,12.2,16.1,17.4/rA:33P4O1NNNN2N2CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s3;s4;s3s8;s4s9;s8;s9;s5s6s7;s6;s7;s15s16;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481927 0.000000 1.760245 2.737728 0.000000 1.746861 2.739913 2.755455 0.000000 1.782849 2.767168 2.639117 2.860556 0.000000 3.990338 4.447202 4.946463 4.918717 2.385017 0.000000 2.947874 3.152645 4.554485 3.358443 2.365730 2.458788 0.000000 2.862432 3.793871 1.501894 3.068313 3.939519 6.301584 5.700590 0.000000 2.894929 3.939049 3.922936 1.499862 3.240195 4.821245 3.261387 4.214801 0.000000 2.807505 3.190348 1.494564 3.667635 4.020951 6.254641 5.722266 1.521715 5.033609 0.000000 2.834220 3.321343 4.183309 1.493704 3.734722 5.296952 3.197669 4.500615 1.521934 4.993768 0.000000 4.092235 5.171404 2.544765 4.221623 4.725203 6.953466 6.736644 1.505716 5.063331 2.631343 5.669592 0.000000 4.095262 5.245528 4.672356 2.542968 4.441143 6.042525 4.714774 4.526574 1.506023 5.675118 2.634738 5.055288 0.000000 2.733657 3.254886 3.961081 3.582286 1.386326 1.388667 1.389509 5.257939 3.616003 5.260749 3.955594 6.096638 4.953626 0.000000 5.039347 5.286434 6.191563 5.816444 3.598485 1.353559 2.781359 7.536645 5.549041 7.463703 5.891079 8.254288 6.792902 2.332237 0.000000 4.280502 4.275968 5.890245 4.609721 3.587842 2.783450 1.354864 7.054921 4.307031 7.031780 4.162040 8.079577 5.684004 2.334590 2.402820 0.000000 5.204338 5.256538 6.639332 5.737179 4.113192 2.417582 2.416000 7.912949 5.380281 7.848492 5.460496 8.801690 6.682508 2.727135 1.405178 1.403168 0.000000 3.043346 3.928771 2.265237 2.649794 4.337900 6.715888 5.738297 1.105610 3.768903 2.271210 3.924630 2.185763 3.913563 5.541716 7.864263 7.069856 8.068138 0.000000 3.111526 4.171949 4.231723 2.262918 2.831040 3.970234 2.670350 4.798291 1.103985 5.525222 2.266373 5.539774 2.185328 2.921466 4.622773 3.607960 4.517443 4.560253 0.000000 3.656066 3.946475 2.189395 4.695170 4.585487 6.657999 6.459161 2.282541 6.009049 1.096138 6.044767 2.868685 6.632797 5.833214 7.904149 7.738229 8.426434 3.193804 6.407859 0.000000 2.993094 2.909768 2.273927 3.777263 4.489196 6.662452 5.812636 2.289072 5.253379 1.094982 4.888126 3.565435 5.984413 5.574993 7.769343 7.067601 7.991443 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5.024862 6.211361 5.642566 3.486190 5.253317 6.439538 5.211550 6.198913 2.165507 7.110243 3.185958 6.376741 1.106026 5.511000 7.039201 5.978147 6.889233 6.148732 2.589735 7.785040 7.607655 3.339215 3.947560 7.295921 6.681809 5.583770 1.793987 1.791732 0.000000 2.425212 3.574729 2.526247 3.600042 1.023991 2.496587 3.266723 4.042871 3.977354 3.497576 4.628785 4.878020 4.979099 2.061397 3.848317 4.378577 4.669012 4.658153 3.480555 3.727605 3.870202 5.631256 4.635283 5.871939 4.625476 5.161372 5.636382 4.701921 5.728991 0.000000 6.073196 6.558471 6.951302 6.927256 4.433656 2.086477 3.878785 8.451954 6.595747 7.768333 7.066282 9.378255 7.716203 3.300587 1.095729 3.419977 2.195368 8.863832 5.574545 7.957186 7.772753 8.138820 6.476493 10.379637 9.106987 9.552569 8.668459 7.675312 7.893701 4.516044 0.000000 4.956731 4.931632 6.634269 5.113684 4.434479 3.883620 2.088530 7.783021 4.745863 7.605445 4.361728 8.951394 6.083489 3.304566 3.419789 1.095652 2.193463 7.642232 4.105246 8.336711 7.359893 5.161314 3.375643 9.869684 9.195939 8.875698 6.761389 6.674522 6.110266 5.319882 4.360592 0.000000 6.386534 6.543974 7.768140 6.898994 5.199650 3.426053 3.422230 9.145279 6.436662 8.675356 6.495007 10.237527 7.669168 3.819461 2.195898 2.193313 1.091995 9.263100 5.504509 9.152240 8.499018 7.431764 5.646562 11.220411 10.226576 10.274306 8.544222 7.979167 7.653041 5.744368 2.561172 2.556662 0.000000 0.6652946 0.2792726 0.2347186 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8664 LenP2D= 27442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.56D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1079.25021880326 -1079.00240127776 0.247817525502 -1079.47425066676 -0.471849389003 -1079.67277229580 -0.198521629034 -1079.71878269484 -0.046010399037 -1079.72363328444 -0.004850589603 -1079.72443852011 -0.000805235675 -1079.72469892337 -0.000260403260 -1079.72472910380 -0.000030180431 -1079.72473436174 -0.000005257933 -1079.72459792208 0.000136439661 -1079.72459736222 0.000000559859 -1079.72459864453 -0.000001282309 -1079.72459878697 -0.000000142443 -1079.72459882533 -0.000000038359 -1079.72459882812 -0.000000002795 -1079.72459882831 -0.000000000187 -1079.72459882831 -0.000000000003 -1079.72459882828 0.000000000030 -1079.72459883 19 1.075789551015e+03 -5.309583857552e+03 1.765461135943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69466527e-01 -1.09522276e+00 -8.27438371e-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 33 15 8 7 7 7 7 7 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 -0.018911357 -0.029171315 -0.103268507 0.021676282 0.036885882 0.113347270 0.003660318 -0.002563365 -0.002989011 0.002234219 -0.001947625 -0.000296957 0.007980416 0.010333431 -0.003591673 -0.017792477 0.001566024 0.000065158 -0.009957408 0.007822294 -0.006374549 -0.010891460 0.001858650 0.000106165 0.000949221 -0.009257634 -0.000429470 -0.009704029 0.008815083 0.002138837 0.002847998 -0.010947047 0.007796458 0.000029357 0.002813908 -0.007324965 -0.006074478 -0.002687353 -0.003077216 0.016371392 -0.005892753 -0.005594675 0.001388102 0.002658206 -0.002803421 -0.003165724 -0.002771130 0.003225236 0.008178768 -0.000894694 0.002407629 0.007942675 0.005601079 0.003989099 -0.002228758 0.005102996 0.007937846 -0.000549519 -0.000083856 -0.004563362 0.005148351 -0.007780058 0.001259446 -0.004261896 -0.002138907 -0.003456543 0.000916207 0.008124005 -0.006368247 -0.005980295 -0.001221341 0.000984553 0.001799097 0.003155043 0.001813525 0.000674069 -0.004578667 -0.002875529 -0.001514449 0.000580932 0.003846572 0.000250992 0.001914375 -0.005182066 0.003702241 -0.004582987 -0.001238622 0.000382217 -0.009109394 0.009731088 -0.001093307 -0.000912882 0.000606103 0.000235273 0.000893902 -0.001095337 0.005757962 -0.001584802 0.001275168 0.113347270 0.017197109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1079.74640523552 -1079.74647487836 -0.000069642840 -1079.74647427532 0.000000603045 -1079.74662093270 -0.000146657388 -1079.74662111511 -0.000000182406 -1079.74662112098 -0.000000005865 -1079.74662128274 -0.000000161767 -1079.74662130306 -0.000000020319 -1079.74662130352 -0.000000000458 -1079.74662130376 -0.000000000241 -1079.74662130378 -0.000000000021 -1079.74662130377 0.000000000018 -1079.74662130 12 1.075240275544e+03 -5.269590247347e+03 1.745817936361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 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 -76.477742 -18.722564 -14.028160 -14.016408 -14.015218 -14.014300 -14.013762 -10.015946 -9.962330 -9.961456 -9.947389 -9.944921 -9.932822 -9.931161 -9.925530 -9.893523 -9.890714 -6.448163 -4.664949 -4.664137 -4.663449 -0.934609 -0.904070 -0.879496 -0.856406 -0.834138 -0.828158 -0.719185 -0.680988 -0.665917 -0.639278 -0.613219 -0.595691 -0.577706 -0.537504 -0.532453 -0.513331 -0.506427 -0.483127 -0.471881 -0.446598 -0.445015 -0.416498 -0.403741 -0.400809 -0.389976 -0.381256 -0.376454 -0.371650 -0.363235 -0.356513 -0.351452 -0.328723 -0.325955 -0.309727 -0.306186 -0.300263 -0.292904 -0.284271 -0.280918 -0.271495 -0.244948 -0.231412 -0.213636 -0.210830 -0.210029 -0.200510 -0.084105 -0.057417 -0.015022 0.021327 0.030476 0.040424 0.063724 0.066699 0.080957 0.082171 0.097125 0.102438 0.109083 0.110542 0.116638 0.119612 0.121033 0.130081 0.131814 0.138816 0.145751 0.149380 0.158755 0.165061 0.172777 0.173833 0.179337 0.188336 0.204505 0.210399 0.215104 0.229654 0.236761 0.242817 0.247228 0.250292 0.259281 0.263251 0.271833 0.276064 0.290608 0.292416 0.300897 0.312342 0.316136 0.316819 0.323713 0.330250 0.337604 0.346844 0.349478 0.358830 0.368358 0.374780 0.382506 0.384757 0.392721 0.393139 0.400317 0.423385 0.426005 0.434355 0.441875 0.454045 0.461770 0.465435 0.501234 0.518176 0.532780 0.555709 0.559297 0.570581 0.579436 0.590440 0.624291 0.634544 0.653438 0.659639 0.675046 0.679467 0.713324 0.739403 0.750702 0.774017 0.789497 0.804110 0.811446 0.823444 0.838137 0.848712 0.864440 0.871746 0.888157 0.900458 0.917581 0.934216 0.940187 0.976903 0.994260 1.042146 1.048547 1.064179 1.074062 1.085056 1.086189 1.095621 1.101063 1.130480 1.174695 1.181891 1.199417 1.214298 1.234513 1.264350 1.299198 1.328177 1.372713 1.392458 1.438466 1.472010 1.499375 1.655270 4.722792 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74225 1.22731 0.95424 1.02667 1.02894 0.29126 1.82840 1.82996 1.83105 0.16638 0.16566 0.16451 0.54063 0.56444 0.58487 0.36343 0.28716 0.12242 1.13271 0.85904 0.96473 1.01072 1.18039 1.18043 0.95104 0.47751 0.47395 0.35011 1.15989 0.83025 0.86044 0.94662 0.88781 0.92236 1.07959 0.16250 0.21206 0.43389 1.15978 0.83034 0.85214 0.94070 1.09580 0.86113 0.96104 0.40545 0.11496 0.22714 1.15918 0.83110 0.80731 0.84286 0.95090 1.10595 1.05304 0.19726 0.41762 0.37011 1.15976 0.83033 0.88976 0.73311 0.93489 0.99315 0.99847 -0.06523 0.28222 0.29428 1.15972 0.83034 0.88515 0.74249 1.05388 0.95062 0.93306 0.14465 0.19585 0.18328 1.17438 0.81421 0.75471 0.50719 0.76432 0.88990 0.93121 0.00273 0.09338 0.06493 1.17439 0.81417 0.75611 0.51210 0.89029 0.82733 0.86592 0.09526 0.08243 0.00250 1.17434 0.81426 0.75082 0.61970 0.83322 0.84215 0.95415 0.13750 0.08724 0.26465 1.17434 0.81424 0.75384 0.61617 0.91644 0.82800 0.88336 0.20762 0.14832 0.09485 1.17424 0.81434 0.72875 0.69672 0.89977 0.93233 0.88690 0.17812 0.22983 0.16464 1.17423 0.81434 0.72767 0.69825 0.91347 0.90040 0.90591 0.20028 0.18763 0.18030 1.17442 0.81439 0.78678 0.21979 0.86729 0.83587 0.83081 -0.04824 0.19829 0.19309 1.17448 0.81417 0.77580 0.47984 0.89028 0.83895 0.83650 0.10232 0.18120 0.17936 1.17447 0.81416 0.77621 0.47231 0.87291 0.85502 0.84105 0.08842 0.17984 0.18115 1.17434 0.81428 0.75504 0.47211 0.93840 0.84807 0.84747 0.13579 0.08704 0.09845 0.51384 0.21883 0.51409 0.22206 0.51392 0.24338 0.50673 0.21104 0.51392 0.25139 0.50635 0.21390 0.50756 0.27892 0.50824 0.26690 0.50838 0.25978 0.50800 0.26345 0.50859 0.26362 0.50727 0.27941 0.47770 0.14602 0.51531 0.23552 0.51540 0.23659 0.51072 0.25125 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 P O N N N N N 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 1.280430 -0.580629 -0.495398 -0.448487 -0.735336 -0.050736 -0.079042 0.003044 -0.020486 -0.478020 -0.437189 -0.705646 -0.702475 0.127524 -0.272895 -0.255548 -0.171003 0.267322 0.263846 0.242697 0.282231 0.234689 0.279750 0.213517 0.224860 0.231847 0.228544 0.227787 0.213320 0.376275 0.249172 0.248004 0.238032 0.00000 4.88246927e-01 -7.25417329e-01 -9.23993388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2410 -1.8438 -2.3486 3.2335 -85.0107 -101.0791 -117.6018 -4.6619 5.6093 -3.5166 16.2198 0.1514 -16.3713 -4.6619 5.6093 -3.5166 104.0278 -12.8713 -74.8429 -1.7164 12.3881 -4.4872 24.1100 -17.2651 -16.6066 -3.4310 -3735.6197 -1552.6510 -764.1842 48.8096 -101.4966 35.2592 -30.7681 -124.7809 -52.2481 -972.4372 -842.6622 -371.6551 -46.9183 -45.7378 7.8054 0 -1079.7466213 4.091E-9 2.84E-5 12.0590595,0.112577,-12.1716365,-3.4660261,4.1703576,-2.614489 C01 [X(C10H16N5O1P1)] 0.4882469 -0.7254173 -0.9239934 @ -0.000019460 -0.000004888 0.000113205 -0.000017800 -0.000041958 -0.000084644 -0.000017295 -0.000010765 -0.000109752 0.000135085 0.000007578 0.000041630 0.000025869 -0.000002745 0.000019909 0.000003136 0.000003331 -0.000029377 -0.000008503 0.000003676 -0.000016246 -0.000019206 0.000008303 0.000050372 -0.000074000 -0.000003382 0.000011517 -0.000027460 0.000012444 0.000025361 -0.000004092 0.000013402 -0.000019077 0.000029476 -0.000007245 -0.000029554 -0.000002398 0.000007085 0.000004332 -0.000035494 -0.000009056 -0.000014393 -0.000008795 0.000034736 0.000012034 0.000010570 0.000039787 0.000037787 0.000013453 -0.000017355 -0.000014062 0.000020455 0.000005846 -0.000000635 -0.000008582 0.000005360 0.000002816 -0.000018722 -0.000011200 0.000001417 0.000014657 -0.000001445 -0.000011977 0.000003702 -0.000000396 0.000006280 -0.000000331 0.000003274 0.000000166 -0.000004591 -0.000000807 0.000017741 -0.000002190 -0.000004357 -0.000010222 0.000001574 -0.000005298 0.000006438 0.000001169 0.000001526 0.000007094 0.000001471 -0.000001125 -0.000000002 0.000014311 -0.000006272 0.000010756 -0.000010584 -0.000009719 0.000007528 -0.000002319 -0.000004464 -0.000013442 0.000004090 -0.000004504 -0.000013959 0.000002804 0.000000631 -0.000009042 237.11366099999987 AuxInfo=1/0/N:12,13,17,15,16,10,11,8,9,14,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/CRV:3.3,4.3,5.3,10.3,11.2,12.2,16.1,17.4/rA:33P4O1NNNN2N2CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s3;s4;s3s8;s4s9;s8;s9;s5s6s7;s6;s7;s15s16;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000265777 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H16N5OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.11366099999987 0 1 AuxInfo=1/0/N:12,13,17,15,16,10,11,8,9,14,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/CRV:3.3,4.3,5.3,10.3,11.2,12.2,16.1,17.4/rA:33P4O1NNNN2N2CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s3;s4;s3s8;s4s9;s8;s9;s5s6s7;s6;s7;s15s16;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12124.inp" -scrdir="/scratch/" chk=000265777-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 000265777 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 31 16 14 14 14 14 14 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 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 2 2 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 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| 0.000183 0.000050 0.043296 0.012414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.785756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.7854201543 210 484 210 67 67 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 33 33 33 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 0 237.11366099999987 AuxInfo=1/0/N:12,13,17,15,16,10,11,8,9,14,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/CRV:3.3,4.3,5.3,10.3,11.2,12.2,16.1,17.4/rA:33P4O1NNNN2N2CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s3;s4;s3s8;s4s9;s8;s9;s5s6s7;s6;s7;s15s16;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.599184 0.000000 1.789955 2.891576 0.000000 1.770424 2.834399 2.752766 0.000000 1.782476 2.874934 2.608601 2.934354 0.000000 4.033978 4.696341 4.875514 4.985327 2.350517 0.000000 3.057973 3.408441 4.620769 3.534898 2.349379 2.455336 0.000000 2.836795 3.493434 1.519184 3.330995 4.073880 6.373781 5.876230 0.000000 2.916495 4.072486 3.870068 1.515225 3.324889 4.865714 3.425011 4.625571 0.000000 2.824690 3.208572 1.526927 4.023311 3.684597 5.765167 5.648306 1.516384 5.302671 0.000000 2.862078 3.425354 4.209358 1.511786 3.772699 5.363885 3.360098 4.749933 1.521955 5.398966 0.000000 4.088498 4.964639 2.569124 4.199017 5.088595 7.320705 7.011251 1.514887 5.233843 2.659943 5.631765 0.000000 4.125360 5.376324 4.601493 2.570177 4.539827 6.051340 4.871528 5.097969 1.515157 6.048197 2.668132 5.287716 0.000000 2.813434 3.501337 3.969868 3.695808 1.380436 1.376286 1.377434 5.399117 3.709622 4.974917 4.043123 6.446406 5.033732 0.000000 5.120143 5.583430 6.158821 5.923360 3.573327 1.361849 2.783859 7.634393 5.625491 7.039466 6.004818 8.623795 6.827757 2.319300 0.000000 4.406800 4.568024 5.962660 4.798537 3.573766 2.788609 1.361299 7.231192 4.477881 6.941094 4.357746 8.369324 5.844636 2.322337 2.406800 0.000000 5.330870 5.579933 6.680122 5.907672 4.107772 2.438243 2.434575 8.067794 5.523332 7.607058 5.639208 9.150939 6.797932 2.727505 1.415104 1.413768 0.000000 2.889546 3.195109 2.226632 3.125508 4.458796 6.791012 5.898938 1.099161 4.551438 2.220336 4.350495 2.222913 5.071655 5.670633 7.964388 7.232153 8.215918 0.000000 3.040148 4.241667 4.083709 2.222329 2.831647 3.951300 2.733678 5.126555 1.098700 5.541730 2.218288 5.789830 2.226649 2.927675 4.637295 3.693273 4.590703 5.204555 0.000000 3.700146 4.179461 2.208410 4.920627 4.177148 6.037009 6.325247 2.267948 6.076000 1.094773 6.343600 2.895392 6.730918 5.463413 7.350332 7.579432 8.086877 3.154291 6.217574 0.000000 2.892686 2.694190 2.248574 4.276743 3.873439 5.835291 5.536972 2.248442 5.649064 1.097504 5.474243 3.579803 6.576480 5.003743 7.013367 6.763984 7.470021 2.497080 5.873505 1.862814 0.000000 3.689418 4.065014 4.867063 2.197721 4.808594 6.457930 4.395205 5.108346 2.275803 5.954513 1.095252 5.884855 2.909993 5.131889 7.072904 5.306438 6.630961 4.530138 3.154901 6.943936 6.012700 0.000000 2.980795 3.203801 4.613754 2.234670 3.662864 4.922417 2.642454 5.317128 2.245122 5.706033 1.096047 6.372770 3.579304 3.610955 5.388980 3.489219 4.848507 4.923002 2.481459 6.653454 5.614437 1.863333 0.000000 4.960126 5.606653 3.487408 5.087153 6.075064 8.319667 7.962279 2.166582 6.199765 3.174260 6.455688 1.105929 6.213750 7.434086 9.624055 9.323061 10.135445 2.591822 6.820441 3.318287 3.946980 6.590456 7.198540 0.000000 4.417500 5.442298 2.703322 4.713450 5.050010 7.112494 7.173795 2.165700 5.591499 2.801515 6.202544 1.103669 5.626069 6.418207 8.453569 8.506142 9.136332 3.123003 5.978216 2.649855 3.861589 6.591363 6.896232 1.794344 0.000000 4.252749 5.277063 3.007050 3.898836 5.273617 7.505039 7.015764 2.163975 4.738222 3.521363 5.234382 1.104606 4.526827 6.566998 8.761347 8.358534 9.203920 2.575642 5.407140 3.878997 4.398285 5.378611 6.107381 1.793210 1.788288 0.000000 4.405370 5.505799 4.764537 2.708323 5.182796 6.919431 5.578109 4.929334 2.165902 6.081645 2.806778 5.025684 1.103500 5.805662 7.740547 6.606986 7.664018 4.739146 3.125350 6.825633 6.591888 2.661019 3.861395 5.821239 5.539038 4.159821 0.000000 4.287760 5.722138 4.379816 3.013659 4.488671 5.990261 5.251767 4.921184 2.168743 5.843762 3.530346 4.881957 1.105010 5.125263 6.878949 6.274452 7.066628 5.118365 2.590398 6.372383 6.525923 3.892089 4.399941 5.855872 5.035885 4.113891 1.787944 0.000000 5.024862 6.211360 5.642566 3.486190 5.253317 6.439538 5.211550 6.198913 2.165507 7.110243 3.185958 6.376740 1.106025 5.511000 7.039201 5.978147 6.889233 6.148732 2.589735 7.785040 7.607655 3.339215 3.947560 7.295920 6.681808 5.583770 1.793987 1.791731 0.000000 2.425212 3.574729 2.526248 3.600042 1.023991 2.496586 3.266723 4.042871 3.977353 3.497576 4.628784 4.878020 4.979099 2.061397 3.848316 4.378576 4.669011 4.658153 3.480554 3.727606 3.870202 5.631256 4.635283 5.871940 4.625476 5.161373 5.636383 4.701921 5.728990 0.000000 6.073196 6.558471 6.951303 6.927255 4.433656 2.086476 3.878785 8.451954 6.595747 7.768333 7.066282 9.378255 7.716202 3.300586 1.095729 3.419977 2.195368 8.863832 5.574544 7.957187 7.772753 8.138819 6.476493 10.379636 9.106987 9.552568 8.668459 7.675311 7.893700 4.516043 0.000000 4.956732 4.931632 6.634269 5.113684 4.434479 3.883621 2.088530 7.783021 4.745863 7.605445 4.361728 8.951393 6.083489 3.304566 3.419788 1.095651 2.193462 7.642232 4.105246 8.336711 7.359893 5.161314 3.375644 9.869683 9.195939 8.875698 6.761390 6.674523 6.110266 5.319881 4.360591 0.000000 6.386534 6.543974 7.768141 6.898994 5.199651 3.426054 3.422230 9.145280 6.436663 8.675357 6.495008 10.237527 7.669167 3.819461 2.195898 2.193314 1.091995 9.263100 5.504509 9.152241 8.499019 7.431764 5.646562 11.220411 10.226577 10.274307 8.544223 7.979167 7.653041 5.744367 2.561172 2.556661 0.000000 C10H16N5OP 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 0 237.11366099999987 AuxInfo=1/0/N:12,13,17,15,16,10,11,8,9,14,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/CRV:3.3,4.3,5.3,10.3,11.2,12.2,16.1,17.4/rA:33P4O1NNNN2N2CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s3;s4;s3s8;s4s9;s8;s9;s5s6s7;s6;s7;s15s16;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6652946 0.2792726 0.2347186 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= 9591 NPrTT= 47990 LenC2= 8664 LenP2D= 27442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.56D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1079.27431879168 -1078.82088222244 0.453436569243 -1079.39606023966 -0.575178017219 -1079.69736753970 -0.301307300044 -1079.73467103089 -0.037303491185 -1079.74435705612 -0.009686025235 -1079.74591912109 -0.001562064974 -1079.74629158056 -0.000372459463 -1079.74639279609 -0.000101215530 -1079.74641475439 -0.000021958301 -1079.74642205711 -0.000007302727 -1079.74666809745 -0.000246040335 -1079.74666817337 -0.000000075925 -1079.74666841059 -0.000000237215 -1079.74666870383 -0.000000293244 -1079.74666875057 -0.000000046735 -1079.74666875322 -0.000000002650 -1079.74666875342 -0.000000000205 -1079.74666875347 -0.000000000043 -1079.74666875346 0.000000000000 -1079.74666875 20 1.075239955332e+03 -5.269589629595e+03 1.745817585356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139772. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 3.31D+02 6.27D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 9.13D+01 1.89D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 3.74D-01 8.00D-02. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 1.02D-04 9.51D-04. 71 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 2.79D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 3.67D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 7.18D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.772 -2.031 154.797 -2.437 11.107 132.678 353.332 -5.841 266.286 -5.485 38.208 277.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2211.800S Sun Mar 4 19:33:37 2018 -76.47776 -18.72259 -14.02816 -14.01642 -14.01523 -14.01430 -14.01376 -10.01595 -9.96233 -9.96146 -9.94739 -9.94492 -9.93282 -9.93116 -9.92553 -9.89353 -9.89071 -6.44817 -4.66496 -4.66415 -4.66346 -0.93461 -0.90407 -0.87950 -0.85641 -0.83414 -0.82816 -0.71919 -0.68099 -0.66592 -0.63928 -0.61322 -0.59569 -0.57770 -0.53750 -0.53245 -0.51333 -0.50643 -0.48313 -0.47188 -0.44660 -0.44502 -0.41650 -0.40374 -0.40081 -0.38998 -0.38126 -0.37646 -0.37165 -0.36324 -0.35651 -0.35146 -0.32872 -0.32596 -0.30973 -0.30619 -0.30026 -0.29291 -0.28427 -0.28092 -0.27150 -0.24495 -0.23143 -0.21365 -0.21083 -0.21003 -0.20052 -0.08411 -0.05742 -0.01503 0.02131 0.03049 0.04040 0.06372 0.06669 0.08094 0.08218 0.09711 0.10243 0.10908 0.11054 0.11663 0.11961 0.12103 0.13008 0.13180 0.13881 0.14574 0.14938 0.15875 0.16506 0.17277 0.17383 0.17934 0.18834 0.20449 0.21040 0.21510 0.22966 0.23676 0.24282 0.24723 0.25030 0.25930 0.26325 0.27183 0.27608 0.29061 0.29242 0.30092 0.31235 0.31612 0.31684 0.32373 0.33025 0.33760 0.34683 0.34950 0.35882 0.36839 0.37475 0.38250 0.38475 0.39272 0.39312 0.40033 0.42338 0.42603 0.43433 0.44186 0.45403 0.46177 0.46540 0.50118 0.51813 0.53279 0.55573 0.55928 0.57054 0.57946 0.59045 0.62430 0.63452 0.65343 0.65963 0.67502 0.67943 0.71333 0.73936 0.75070 0.77402 0.78947 0.80409 0.81141 0.82344 0.83810 0.84869 0.86443 0.87175 0.88815 0.90046 0.91752 0.93421 0.94017 0.97689 0.99426 1.04214 1.04854 1.06418 1.07406 1.08506 1.08620 1.09562 1.10105 1.13051 1.17470 1.18190 1.19942 1.21429 1.23451 1.26435 1.29921 1.32817 1.37273 1.39248 1.43849 1.47202 1.49941 1.65529 4.72276 4.74146 4.82025 6.30437 22.34239 22.41190 22.43503 22.44737 22.50710 22.58300 22.59358 22.63544 22.64170 22.64966 31.45290 31.48566 31.51201 31.51992 31.55045 41.53896 166.67769 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 P O N N N N N 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 1.280101 -0.580436 -0.495345 -0.448524 -0.735307 -0.050745 -0.079136 0.003164 -0.020407 -0.478090 -0.437238 -0.705697 -0.702580 0.127603 -0.272823 -0.255472 -0.171040 0.267303 0.263842 0.242692 0.282253 0.234690 0.279773 0.213522 0.224866 0.231847 0.228577 0.227803 0.213344 0.376276 0.249175 0.247978 0.238027 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 P O N N N N N C C C C C C C C C C 1.280101 -0.580436 -0.495345 -0.448524 -0.359031 -0.050745 -0.079136 0.270468 0.243435 0.046855 0.077225 -0.035461 -0.032856 0.127603 -0.023648 -0.007493 0.066987 0.00000 -4.36617488e-01 7.64159274e-01 -9.18946058e-01 2.22772123e+02 -2.03110853e+00 1.54796818e+02 -2.43667504e+00 1.11073028e+01 1.32677854e+02 -8.4062 -0.0016 -0.0016 -0.0013 3.4058 9.1897 32.0516 37.0645 50.2802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9505 36.8798 50.2307 59.5603 64.8059 95.5952 117.9215 136.3780 156.6478 177.4783 188.8162 205.8468 223.7460 253.2026 259.4534 286.1499 325.0867 342.7832 390.7830 405.4995 416.5900 428.9730 475.7714 521.2802 542.3649 584.8189 619.3449 636.2996 648.2087 741.8655 757.0980 761.7139 790.0059 807.0692 839.9653 841.6418 881.0273 893.4993 897.2727 954.0327 958.6913 972.2589 974.3252 988.4427 1019.0375 1027.4929 1035.3179 1056.2622 1072.7997 1074.7481 1079.1734 1118.5684 1122.0490 1136.1418 1139.7115 1166.5409 1169.1131 1188.3585 1249.9316 1251.6457 1268.5285 1321.2997 1368.6928 1375.8915 1379.9183 1396.3879 1400.2976 1411.2507 1454.7557 1456.3200 1463.1068 1464.6438 1473.9614 1475.2079 1477.4419 1521.7718 1556.7665 2984.4932 2985.6133 3074.0813 3076.8482 3079.1746 3079.8201 3083.6575 3084.9561 3103.8605 3105.8396 3138.8307 3140.5146 3186.8474 3189.8100 3189.9678 3545.7105 3.3325 3.3723 4.0472 4.9814 4.8811 3.1222 4.6923 5.2121 3.3644 4.7190 1.3024 1.1549 3.1454 4.5082 4.0900 5.8864 4.0737 4.1524 2.4705 4.1820 2.6787 3.4654 6.5832 2.7632 4.6261 6.3507 5.1539 7.7981 1.4512 4.2172 4.5044 3.8719 1.9067 2.4996 3.8152 3.8849 4.9850 1.2171 1.2614 7.2363 1.3832 2.4131 1.4508 2.5580 1.8834 1.2922 2.5564 2.5329 1.4010 1.4174 1.6770 1.3031 1.3750 1.3948 1.4457 1.8593 1.8404 1.7922 1.7163 1.7248 3.7687 1.4690 1.7041 1.5303 1.3666 1.4803 1.5862 1.7900 1.2563 1.0967 1.1529 1.1321 1.0676 1.0519 2.9774 5.4544 5.3955 1.0358 1.0358 1.0541 1.0987 1.0970 1.0547 1.0937 1.0932 1.0966 1.0950 1.0902 1.0932 1.1179 1.1167 1.1005 1.0761 0.0020 0.0027 0.0060 0.0104 0.0121 0.0168 0.0384 0.0571 0.0486 0.0876 0.0274 0.0288 0.0928 0.1703 0.1622 0.2840 0.2537 0.2875 0.2223 0.4051 0.2739 0.3757 0.8780 0.4424 0.8018 1.2797 1.1648 1.8602 0.3593 1.3675 1.5212 1.3236 0.7011 0.9593 1.5859 1.6214 2.2798 0.5725 0.5983 3.8805 0.7490 1.3440 0.8115 1.4725 1.1523 0.8038 1.6145 1.6650 0.9500 0.9647 1.1507 0.9606 1.0200 1.0608 1.1064 1.4907 1.4821 1.4912 1.5798 1.5920 3.5731 1.5110 1.8808 1.7069 1.5332 1.7006 1.8326 2.1004 1.5664 1.3704 1.4541 1.4309 1.3666 1.3487 3.8292 7.4421 7.7042 5.4360 5.4397 5.8689 6.1285 6.1283 5.8940 6.1275 6.1301 6.2246 6.2230 6.3282 6.3524 6.6890 6.6945 6.5978 7.9707 1.6369 1.2985 0.9352 0.2690 3.4687 0.5072 1.2706 0.9031 6.9898 5.1230 2.3527 0.7289 16.3081 8.0860 2.6770 0.8289 3.7353 2.4317 10.9940 0.1253 1.2013 5.6798 76.2013 14.9449 67.8603 37.1323 2.1330 67.9138 70.0154 4.3256 65.0653 25.7360 9.1013 50.7043 65.3585 188.4733 33.7341 15.2894 6.6479 37.0236 0.4070 71.0532 1.3607 41.2007 31.7633 76.9034 47.7842 0.5179 14.5516 7.9245 6.5009 5.3361 8.1653 9.7583 12.5269 13.5614 3.9073 22.7562 30.8197 28.6706 13.0677 20.4201 2.4764 11.9295 10.1457 28.8066 53.3941 5.8395 108.4321 20.2881 70.4460 8.8116 4.8165 2.3542 523.2014 78.4139 371.5756 24.4965 32.1552 22.5672 22.5844 16.6550 31.5336 14.2376 3.1857 22.1415 30.6362 17.8894 19.5822 6.0358 8.2787 12.2872 73.5141 15 8 7 7 7 7 7 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 0.00 -0.04 0.05 -0.01 -0.02 0.05 -0.01 -0.07 0.06 0.00 -0.04 0.02 0.00 -0.05 0.05 0.01 0.01 -0.02 0.00 0.01 -0.01 0.02 0.11 -0.09 -0.01 -0.04 0.04 0.13 0.07 0.17 0.02 -0.04 0.04 -0.10 0.03 -0.24 -0.03 -0.04 0.02 0.00 -0.01 0.01 0.01 0.05 -0.07 -0.01 0.05 -0.06 0.00 0.08 -0.09 0.07 0.26 -0.18 -0.03 -0.03 0.07 0.12 -0.02 0.26 0.23 0.19 0.24 0.04 -0.04 0.03 0.03 -0.03 0.06 -0.04 0.17 -0.29 -0.14 -0.12 -0.13 -0.21 0.00 -0.40 -0.02 -0.05 0.00 -0.05 -0.05 0.02 -0.03 -0.04 0.03 0.01 -0.06 0.06 0.01 0.07 -0.08 -0.01 0.07 -0.08 0.00 0.12 -0.13 -0.02 -0.01 0.03 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