Gaussian 09 GINC-KIMIK2029 CBGUSER 000168674 EM64L-G09RevD.01 8-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 316.2471999999998 0 1 AuxInfo=1/0/N:15,23,21,22,19,20,17,12,13,18,14,9,11,10,8,16,7,6,4,2,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1,22.1/rA:39SO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s1;s11s12;s4s7;s13;s3s5s11;s14;s17;s18;s18;s19;s20;s21s22;s8;s9;s7;s12;s12;s15;s15;s15;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25741.inp" -scrdir="/scratch/" chk=000168674.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168674 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 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 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 12 13 14 15 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 8 12 10 16 34 14 16 8 10 11 9 14 26 9 24 10 25 13 16 13 27 28 15 17 29 30 31 18 32 33 19 20 21 35 22 36 23 37 23 38 39 1.8073 1.8249 1.2088 1.3476 0.981 1.2282 1.2145 1.4516 1.3507 1.3579 1.4626 1.3955 1.0171 1.5444 1.0964 1.5554 1.0972 1.3544 1.4705 1.5271 1.0953 1.0955 1.5098 1.5161 1.0933 1.095 1.0952 1.5058 1.0978 1.0968 1.3878 1.3878 1.3949 1.0863 1.3949 1.0864 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 8 8 10 9 9 14 1 1 1 6 6 9 7 7 7 8 8 10 2 2 6 6 6 13 1 1 1 13 13 27 11 11 12 4 4 7 13 13 13 29 29 30 3 3 5 14 14 14 18 18 32 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 34 10 11 11 14 26 26 6 9 24 9 24 24 8 10 25 10 25 25 6 9 9 13 16 16 13 27 28 27 28 28 12 15 15 7 17 17 29 30 31 30 31 31 5 11 11 18 32 33 32 33 33 19 20 20 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 93.4847 112.1062 97.1252 123.7697 139.1051 122.8898 119.0171 118.0887 108.6208 116.3871 115.0275 86.4402 112.9427 113.8831 118.6381 113.56 111.9285 85.3856 113.2138 111.4805 134.1607 136.0893 89.5943 121.4783 116.9738 121.4835 114.5168 106.2043 108.9946 109.7246 109.4002 107.7635 123.3704 124.5878 112.0377 124.2394 123.6846 112.076 113.1306 110.197 110.0299 107.5702 107.2301 108.5279 126.3229 109.3731 124.3039 113.3324 107.2266 111.3972 110.068 109.3708 105.1023 119.4964 119.4917 121.0119 119.4987 121.0484 119.4528 119.4964 121.0928 119.4107 119.9938 120.0005 120.0057 119.9936 120.0071 119.9993 120.0056 120.0019 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 12 12 12 8 8 8 34 34 10 10 10 11 11 11 8 8 11 11 8 8 10 10 14 14 14 26 26 26 9 9 26 26 1 1 1 6 6 6 24 24 24 7 7 8 8 25 25 6 6 16 16 6 6 13 13 1 1 27 27 28 28 11 11 11 12 12 12 4 4 4 7 7 7 14 14 32 32 33 33 17 17 20 20 17 17 19 19 18 18 35 35 18 18 36 36 19 19 37 37 20 20 38 38 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 12 12 12 16 16 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 9 24 13 27 28 5 11 1 9 24 1 9 24 2 9 2 9 13 16 13 16 8 10 25 8 10 25 4 17 4 17 7 10 25 7 10 25 7 10 25 2 6 2 6 2 6 12 15 12 15 3 5 3 5 11 15 11 15 11 15 29 30 31 29 30 31 18 32 33 18 32 33 19 20 19 20 19 20 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 60.9988 156.3939 -66.6836 -46.6962 -167.9501 76.1984 0.0359 -179.9754 126.3306 9.6556 -104.8112 -53.6037 -170.2786 75.2545 174.5828 -9.5684 -5.5006 170.3482 14.7764 -168.1018 -165.124 11.9978 103.9647 -158.096 -30.7817 -75.2581 22.6812 149.9955 -0.0109 -179.8992 179.2187 -0.6695 -2.9968 -117.3795 131.2055 106.0454 -8.3372 -119.7523 -140.4019 105.2155 -6.1996 65.3545 -110.3512 -175.3465 8.9477 -62.1927 122.1015 4.5712 -176.216 -172.4208 6.7921 -87.11 92.8791 90.0117 -89.9993 18.9677 -160.3332 138.266 -41.0349 -103.7077 76.9914 3.965 -116.4933 123.8703 -176.7442 62.7976 -56.8388 -59.9959 61.6714 176.1572 119.8931 -118.4396 -3.9539 -90.0232 90.0034 149.914 -30.0594 34.9236 -145.0498 -179.9821 0.1479 -0.009 -179.8791 179.9832 -0.1266 0.0102 179.9004 0.0054 -179.9499 179.8776 -0.0778 -0.0078 179.9605 -179.8998 0.0685 -0.0031 -179.9844 179.9522 -0.029 0.0043 179.9856 -179.964 0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 12679 LenP2D= 39337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.01D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00139 0.00308 0.00366 0.00526 0.00670 0.00830 0.01210 0.01248 0.01392 0.01665 0.01767 0.01996 0.02041 0.02155 0.02158 0.02158 0.02165 0.02180 0.02226 0.02247 0.02270 0.02337 0.02408 0.03581 0.03959 0.04215 0.04410 0.04698 0.05398 0.05659 0.06104 0.06487 0.06656 0.06937 0.07140 0.07369 0.07630 0.08752 0.10473 0.11225 0.12029 0.12802 0.14003 0.15629 0.15897 0.15987 0.16000 0.16004 0.16012 0.16015 0.16040 0.16100 0.16183 0.18159 0.21054 0.21712 0.21999 0.22042 0.22311 0.22852 0.23328 0.23521 0.23667 0.24661 0.24898 0.24977 0.25532 0.25690 0.26058 0.26490 0.27441 0.28721 0.29137 0.31126 0.31786 0.32853 0.33225 0.33932 0.33967 0.34058 0.34115 0.34152 0.34205 0.34213 0.34257 0.34580 0.35164 0.35241 0.35266 0.35279 0.35280 0.35685 0.36487 0.37409 0.42418 0.42922 0.44884 0.46422 0.46506 0.46755 0.47544 0.47937 0.49008 0.51337 0.51557 0.53735 0.56946 0.89538 0.97023 0.99480 RFO step: Lambda=-3.09165582D-08. 1 2 3 0.00233551 0.00000264 0.00000000 0.00000111 0.00000011 0.00000011 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 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 D101 D102 D103 3.58349 3.59133 2.34055 2.65310 1.88243 2.39214 2.36365 2.78362 2.70057 2.67618 2.72288 2.62650 1.93446 2.98141 2.07852 2.96997 2.08697 2.60488 2.82655 2.88180 2.08801 2.09148 2.86407 2.91645 2.07516 2.09317 2.09212 2.87154 2.08812 2.09083 2.68439 2.68285 2.67081 2.07306 2.67046 2.07289 2.67276 2.07036 2.67265 2.07060 2.07038 1.60902 1.88447 1.65499 2.20847 2.34047 2.11761 2.08936 2.07561 1.91832 2.00763 1.90743 1.54450 2.00453 2.05633 2.09516 2.04522 1.87865 1.49146 1.95159 1.98232 2.32027 2.38512 1.57623 2.10351 1.96843 2.20914 2.06673 1.82403 1.87652 1.90362 1.91317 1.86935 2.14865 2.17782 1.95563 2.13468 2.11783 2.03062 1.97135 1.92190 1.92189 1.86948 1.90603 1.86979 2.12619 1.98155 2.17529 2.03853 1.84524 1.84069 1.94085 1.93643 1.84954 2.10700 2.10706 2.06900 2.10820 2.08549 2.08948 2.10843 2.08419 2.09056 2.09638 2.09094 2.09586 2.09667 2.09137 2.09514 2.08768 2.09749 2.09801 0.95600 2.66551 -1.25870 -0.77930 -2.90131 1.39925 -0.00525 3.11847 1.89565 -0.13141 -2.22847 -0.87424 -2.90130 1.28483 -2.95563 0.13188 -0.23252 2.85499 0.26304 -2.81336 -2.35037 0.85642 2.10915 -2.40791 -0.14892 -1.07033 0.69580 2.95479 -0.04332 3.08624 3.13587 -0.01776 0.25167 -1.82367 2.47677 2.19473 0.11939 -1.86337 -2.03801 2.16983 0.18708 0.83881 -2.24510 2.96087 -0.12304 -1.37025 1.82903 0.03806 -3.04942 3.10478 0.01730 -2.64720 0.47593 0.56434 -2.59571 0.36160 -2.82793 2.44268 -0.74685 -1.79891 1.29474 0.29584 -1.79327 2.43182 -2.79686 1.39722 -0.66088 -3.05814 -0.88915 1.06547 0.09536 2.26436 -2.06421 -1.49658 1.62755 2.66706 -0.49199 0.61317 -2.54588 3.12447 -0.02211 -0.00003 3.13656 -3.12565 0.01943 -0.00114 -3.13925 0.00073 3.13976 -3.13585 0.00318 0.00163 -3.13775 3.13972 0.00034 -0.00026 3.13843 -3.13928 -0.00059 -0.00091 -3.13960 3.13846 -0.00022 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00184 0.00197 -0.00089 -0.00074 -0.00082 -0.00068 -0.00096 -0.00082 0.00014 0.00005 0.00001 -0.00009 -0.00012 -0.00017 0.00002 -0.00003 -0.00006 -0.00002 0.00003 0.00007 0.00000 -0.00004 0.00006 0.00001 0.00008 0.00007 0.00004 0.00004 -0.00005 -0.00005 -0.00001 0.00000 -0.00011 0.00007 0.00000 -0.00005 0.00000 0.00003 0.00000 0.00016 0.00000 0.00006 0.00007 -0.00005 0.00000 0.00009 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00011 0.00004 -0.00005 0.00007 -0.00038 -0.00002 -0.00001 0.00005 0.00002 -0.00008 0.00015 -0.00004 -0.00009 -0.00001 -0.00010 -0.00010 -0.00008 0.00000 0.00013 0.00019 0.00002 -0.00007 0.00006 0.00008 -0.00008 0.00000 -0.00018 0.00007 -0.00010 0.00011 0.00008 0.00004 -0.00013 0.00006 0.00006 0.00006 0.00000 -0.00006 0.00003 -0.00007 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00017 -0.00003 0.00003 0.00011 -0.00003 0.00011 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00014 0.00007 0.00013 -0.00093 -0.00101 -0.00105 0.00002 0.00004 -0.00022 -0.00012 -0.00007 0.00068 0.00078 0.00083 0.00009 0.00013 -0.00075 -0.00071 -0.00073 -0.00079 0.00040 0.00034 -0.00035 -0.00049 -0.00038 0.00038 0.00024 0.00035 0.00039 0.00016 -0.00033 -0.00056 -0.00002 0.00012 -0.00009 -0.00003 0.00011 -0.00010 -0.00015 -0.00001 -0.00023 0.00006 0.00001 -0.00008 -0.00012 0.00008 0.00003 -0.00027 -0.00012 -0.00020 -0.00005 0.00013 0.00015 0.00006 0.00008 0.00108 0.00096 0.00114 0.00101 0.00129 0.00116 0.00015 0.00019 0.00022 0.00029 0.00033 0.00036 0.00239 0.00239 0.00251 0.00261 0.00261 0.00273 0.00046 0.00012 0.00055 0.00020 0.00036 0.00002 -0.00032 -0.00037 0.00002 -0.00003 0.00029 0.00028 -0.00005 -0.00006 0.00000 -0.00001 0.00005 0.00004 0.00006 0.00007 0.00007 0.00008 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00005 3.58337 3.59139 2.34055 2.65305 1.88243 2.39217 2.36365 2.78378 2.70057 2.67624 2.72295 2.62645 1.93446 2.98150 2.07851 2.96994 2.08695 2.60487 2.82658 2.88182 2.08798 2.09149 2.86406 2.91645 2.07516 2.09318 2.09212 2.87153 2.08809 2.09084 2.68439 2.68284 2.67083 2.07306 2.67046 2.07289 2.67276 2.07037 2.67266 2.07060 2.07038 1.60891 1.88451 1.65495 2.20853 2.34008 2.11760 2.08935 2.07566 1.91834 2.00755 1.90757 1.54447 2.00445 2.05632 2.09506 2.04512 1.87858 1.49146 1.95172 1.98251 2.32029 2.38505 1.57629 2.10359 1.96836 2.20914 2.06654 1.82411 1.87642 1.90373 1.91325 1.86939 2.14852 2.17789 1.95569 2.13474 2.11783 2.03055 1.97138 1.92183 1.92188 1.86947 1.90607 1.86981 2.12620 1.98156 2.17527 2.03836 1.84521 1.84073 1.94096 1.93640 1.84964 2.10699 2.10704 2.06902 2.10820 2.08549 2.08948 2.10842 2.08421 2.09055 2.09637 2.09095 2.09586 2.09667 2.09137 2.09514 2.08769 2.09749 2.09800 0.95614 2.66558 -1.25858 -0.78023 -2.90232 1.39821 -0.00523 3.11852 1.89543 -0.13153 -2.22854 -0.87356 -2.90052 1.28566 -2.95554 0.13200 -0.23327 2.85428 0.26231 -2.81414 -2.34997 0.85677 2.10880 -2.40840 -0.14929 -1.06995 0.69604 2.95514 -0.04293 3.08640 3.13554 -0.01832 0.25165 -1.82355 2.47667 2.19470 0.11950 -1.86347 -2.03817 2.16982 0.18685 0.83887 -2.24509 2.96080 -0.12316 -1.37017 1.82906 0.03780 -3.04954 3.10459 0.01725 -2.64708 0.47609 0.56439 -2.59563 0.36269 -2.82698 2.44382 -0.74584 -1.79761 1.29591 0.29599 -1.79308 2.43205 -2.79657 1.39754 -0.66051 -3.05576 -0.88676 1.06798 0.09797 2.26697 -2.06148 -1.49612 1.62767 2.66761 -0.49179 0.61353 -2.54586 3.12416 -0.02248 -0.00002 3.13653 -3.12536 0.01971 -0.00119 -3.13931 0.00073 3.13975 -3.13581 0.00321 0.00169 -3.13769 3.13979 0.00042 -0.00024 3.13845 -3.13925 -0.00056 -0.00096 -3.13965 3.13841 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.009916 0.002335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.311381e-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 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 12 13 14 15 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 8 12 10 16 34 14 16 8 10 11 9 14 26 9 24 10 25 13 16 13 27 28 15 17 29 30 31 18 32 33 19 20 21 35 22 36 23 37 23 38 39 1.8963 1.9004 1.2386 1.404 0.9961 1.2659 1.2508 1.473 1.4291 1.4162 1.4409 1.3899 1.0237 1.5777 1.0999 1.5716 1.1044 1.3784 1.4957 1.525 1.1049 1.1068 1.5156 1.5433 1.0981 1.1077 1.1071 1.5196 1.105 1.1064 1.4205 1.4197 1.4133 1.097 1.4131 1.0969 1.4144 1.0956 1.4143 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 16 8 8 10 9 9 14 1 1 1 6 6 9 7 7 7 8 8 10 2 2 6 6 6 13 1 1 1 13 13 27 11 11 12 4 4 7 13 13 13 29 29 30 3 3 5 14 14 14 18 18 32 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 34 10 11 11 14 26 26 6 9 24 9 24 24 8 10 25 10 25 25 6 9 9 13 16 16 13 27 28 27 28 28 12 15 15 7 17 17 29 30 31 30 31 31 5 11 11 18 32 33 32 33 33 19 20 20 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 92.1898 107.9722 94.824 126.5357 134.0988 121.3303 119.7114 118.9234 109.9118 115.0286 109.2875 88.4935 114.8512 117.8189 120.0437 117.1823 107.6389 85.4544 111.8181 113.5786 132.9419 136.6572 90.3114 120.522 112.783 126.5745 118.4147 104.5094 107.5166 109.0694 109.6165 107.1061 123.1083 124.78 112.0494 122.3079 121.3427 116.3457 112.95 110.1167 110.1163 107.1132 109.2074 107.1313 121.8217 113.5347 124.6349 116.799 105.7247 105.4639 111.2025 110.949 105.9706 120.7222 120.7254 118.545 120.7912 119.4897 119.7184 120.8042 119.4154 119.7801 120.1137 119.8022 120.0839 120.1304 119.8267 120.0428 119.6155 120.1772 120.2071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 12 12 12 8 8 8 34 34 10 10 10 11 11 11 8 8 11 11 8 8 10 10 14 14 14 26 26 26 9 9 26 26 1 1 1 6 6 6 24 24 24 7 7 8 8 25 25 6 6 16 16 6 6 13 13 1 1 27 27 28 28 11 11 11 12 12 12 4 4 4 7 7 7 14 14 32 32 33 33 17 17 20 20 17 17 19 19 18 18 35 35 18 18 36 36 19 19 37 37 20 20 38 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 12 12 12 16 16 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 9 24 13 27 28 5 11 1 9 24 1 9 24 2 9 2 9 13 16 13 16 8 10 25 8 10 25 4 17 4 17 7 10 25 7 10 25 7 10 25 2 6 2 6 2 6 12 15 12 15 3 5 3 5 11 15 11 15 11 15 29 30 31 29 30 31 18 32 33 18 32 33 19 20 19 20 19 20 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 54.7749 152.7226 -72.1183 -44.6505 -166.2325 80.1714 -0.3008 178.6753 108.6127 -7.5295 -127.6817 -50.09 -166.2322 73.6156 -169.3453 7.5561 -13.3223 163.5791 15.0708 -161.1934 -134.6663 49.0695 120.8453 -137.9629 -8.5323 -61.3255 39.8663 169.2969 -2.4821 176.8283 179.672 -1.0176 14.4199 -104.4884 141.9082 125.7487 6.8403 -106.763 -116.7695 124.3222 10.7188 48.0602 -128.6347 169.6455 -7.0494 -78.5094 104.7956 2.1809 -174.7191 177.8911 0.9911 -151.6736 27.269 32.334 -148.7234 20.7183 -162.0285 139.9552 -42.7916 -103.0697 74.1834 16.9503 -102.7468 139.3332 -160.2483 80.0546 -37.8654 -175.2187 -50.9445 61.047 5.4638 129.738 -118.2705 -85.7478 93.2519 152.8113 -28.189 35.1318 -145.8684 179.0192 -1.267 -0.0019 179.7118 -179.0866 1.1132 -0.0655 -179.8656 0.0419 179.8951 -179.6712 0.182 0.0932 -179.78 179.8926 0.0194 -0.0147 179.8189 -179.8675 -0.0338 -0.0521 -179.8858 179.8208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2471999999998 AuxInfo=1/0/N:15,23,21,22,19,20,17,12,13,18,14,9,11,10,8,16,7,6,4,2,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1,22.1/rA:39SO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s1;s11s12;s4s7;s13;s3s5s11;s14;s17;s18;s18;s19;s20;s21s22;s8;s9;s7;s12;s12;s15;s15;s15;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648961 0.000000 4.900944 3.404677 0.000000 4.269064 5.098188 7.518201 0.000000 5.466221 3.731219 2.286962 7.957603 0.000000 2.654952 2.358081 3.056830 4.862404 3.204885 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74104 1.22736 0.97749 1.00819 1.07581 0.85510 1.79582 1.79065 1.81026 0.21128 0.21213 0.20889 0.66796 0.60041 0.85410 0.51036 0.30190 0.85791 1.13246 0.85921 0.97644 0.83280 1.21684 1.13505 1.05290 0.36627 0.26992 0.30859 1.13232 0.85938 0.95627 0.86636 1.19533 1.24291 1.03524 0.40461 0.47131 0.20780 1.13246 0.85923 0.97359 0.83494 1.28835 1.03337 1.08193 0.42731 0.36248 0.21860 1.13250 0.85916 0.97793 0.84527 1.10474 1.02784 1.26141 0.24152 0.33461 0.39833 1.15916 0.83084 0.83826 0.64244 1.04357 1.01879 1.07447 0.15497 0.11174 0.24300 1.15918 0.83112 0.82652 0.71518 0.95026 1.17661 0.98368 0.09694 0.48132 0.17021 1.17432 0.81402 0.72291 0.75928 0.81744 0.88368 0.91665 0.09915 0.03679 0.29208 1.17428 0.81401 0.73099 0.61735 0.84213 0.88545 0.89209 0.04262 0.10532 0.09095 1.17440 0.81399 0.78530 0.23426 0.88660 0.84914 0.81065 0.11984 0.14371 0.13894 1.17414 0.81401 0.75854 0.23718 0.85360 0.92014 0.89073 -0.00991 -0.03584 0.12990 1.17422 0.81413 0.71080 0.84074 0.83016 0.91084 0.95442 0.09961 0.19852 0.26597 1.17435 0.81408 0.74560 0.38180 0.86358 0.89823 0.81506 -0.08416 -0.00734 0.15973 1.17452 0.81408 0.79468 0.22128 0.87008 0.73639 0.89145 0.06450 0.14340 0.03646 1.17416 0.81429 0.72490 0.72858 0.90395 0.91099 0.93308 0.17996 0.20877 0.20762 1.17448 0.81378 0.80715 0.21375 0.90202 0.77462 0.82839 0.15062 0.19159 0.08209 1.17416 0.81407 0.72097 0.74316 0.91060 0.92474 0.89170 0.18382 0.21001 0.16309 1.17435 0.81396 0.75899 0.33847 0.88943 0.90583 0.81622 -0.11933 -0.19984 0.10186 1.17434 0.81402 0.75298 0.52350 0.91045 0.91884 0.81139 0.20683 0.04162 0.24574 1.17435 0.81402 0.75472 0.52933 0.89507 0.94188 0.79992 0.07336 0.21307 0.19864 1.17438 0.81412 0.75664 0.50360 0.89373 0.93581 0.79578 0.01244 0.15130 0.19502 1.17438 0.81412 0.75709 0.50256 0.91166 0.91646 0.79602 0.16371 -0.02901 0.22334 1.17438 0.81415 0.75571 0.51540 0.90266 0.92656 0.79705 0.09797 0.07399 0.18626 0.51307 0.14670 0.51042 0.17332 0.49557 0.18447 0.50937 0.21930 0.51036 0.20680 0.51438 0.23452 0.51189 0.24964 0.51108 0.25271 0.51077 0.23950 0.51803 0.26891 0.47693 0.13497 0.52079 0.24445 0.51944 0.23278 0.52104 0.24983 0.52067 0.24796 0.52058 0.24687 -1.2013 4.6745 -2.1455 5.2818 -140.7708 -138.1287 -137.1036 -13.5082 1.1506 2.8668 -2.1031 0.5390 1.5641 -13.5082 1.1506 2.8668 95.0202 14.1308 -27.6323 16.5252 51.0171 -47.8294 -55.7055 -18.7729 -4.7229 1.5893 -10230.1523 -2044.3385 -669.1879 -82.3170 608.6420 -16.5292 -53.7955 74.3698 0.8637 -1948.6731 -1759.8596 -470.9722 54.7177 -66.6497 54.5532 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 0 316.2471999999998 AuxInfo=1/0/N:15,23,21,22,19,20,17,12,13,18,14,9,11,10,8,16,7,6,4,2,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1,22.1/rA:39SO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s1;s11s12;s4s7;s13;s3s5s11;s14;s17;s18;s18;s19;s20;s21s22;s8;s9;s7;s12;s12;s15;s15;s15;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.489418 0.000000 5.497342 4.314479 0.000000 4.914926 4.847620 8.442730 0.000000 5.476514 3.216589 2.321084 7.070592 0.000000 2.769191 2.447034 3.620106 4.923635 2.822291 0.000000 3.158358 3.272602 6.650287 2.326993 5.756398 3.313514 0.000000 1.896300 3.367001 4.971790 4.014792 4.198932 1.473030 2.615636 0.000000 2.935393 2.614468 5.646345 2.820703 4.512933 2.129961 1.440888 1.577692 0.000000 3.441028 1.238566 4.326575 4.199276 3.219549 1.429079 2.572006 2.136853 1.571640 0.000000 3.262435 3.267844 2.425985 6.324710 2.434815 1.416175 4.601004 2.580531 3.527349 2.620033 0.000000 1.900448 5.098367 4.460860 6.534121 4.952372 2.931605 4.810710 2.735519 4.174492 4.136820 2.553845 0.000000 2.948805 4.471251 2.958991 6.983607 3.660700 2.426622 5.191272 3.009283 4.296912 3.722002 1.378443 1.524984 0.000000 4.245529 4.353992 7.974523 1.265866 6.887989 4.551665 1.389885 3.695992 2.467914 3.759376 5.897687 5.991372 6.483928 0.000000 4.268939 5.703359 2.889656 8.496638 4.294933 3.851878 6.686262 4.507019 5.803706 5.111986 2.565268 2.521498 1.515602 7.990129 0.000000 4.728282 3.340770 1.403958 7.193165 1.250789 2.425561 5.579101 3.826603 4.437221 3.168594 1.495746 3.970901 2.567973 6.841230 3.134626 0.000000 5.081862 5.374762 9.054042 2.452886 8.171213 5.806150 2.493490 4.979031 3.847309 4.962836 7.066931 6.937446 7.546356 1.543320 9.011279 8.037351 0.000000 4.857916 5.427669 8.808811 3.776927 8.299791 5.897141 2.850093 5.207895 4.283587 5.117445 6.974591 6.677157 7.315126 2.608748 8.685346 7.979953 1.519553 0.000000 5.440451 5.105220 8.563711 4.612669 8.160838 6.068049 3.378531 5.710639 4.689229 5.115185 7.044835 7.094583 7.499328 3.433573 8.802344 7.859954 2.555862 1.420520 0.000000 4.639043 6.280164 9.140119 4.615805 8.893818 6.303983 3.575441 5.466959 4.916568 5.808189 7.236268 6.435807 7.309550 3.496534 8.588085 8.402828 2.555199 1.419702 2.441475 0.000000 5.791728 5.709250 8.666150 5.923391 8.627760 6.615923 4.391266 6.385610 5.597215 5.797769 7.371136 7.278538 7.677460 4.695362 8.829681 8.172866 3.857491 2.463916 1.413334 2.822617 0.000000 5.046458 6.782575 9.238220 5.925997 9.326159 6.834361 4.545315 6.169349 5.790054 6.419241 7.555791 6.638393 7.493250 4.741874 8.617172 8.698147 3.856831 2.463202 2.822383 1.413147 2.444939 0.000000 5.612808 6.527494 9.007384 6.485893 9.201889 6.982416 4.893598 6.598652 6.094562 6.417021 7.622128 7.061592 7.676079 5.238590 8.738856 8.589063 4.369576 2.850126 2.450259 2.450252 1.414363 1.414305 0.000000 2.486690 4.224066 5.432882 4.242878 4.504079 2.177482 3.391843 1.099907 2.306204 2.997734 3.060961 2.985426 3.345132 4.212646 4.721060 4.238617 5.576411 5.987320 6.632125 6.185366 7.374551 6.975888 7.534628 0.000000 3.816126 3.145899 6.276453 2.330593 4.790918 2.809018 2.064020 2.236939 1.104376 2.253501 4.210949 4.970728 5.058290 2.507387 6.539951 4.961302 4.034716 4.812114 5.305319 5.551013 6.370797 6.577734 6.942936 2.508945 0.000000 3.016017 3.349321 6.531498 3.228956 5.968249 3.520410 1.023673 2.997968 2.141536 2.818802 4.621783 4.684430 5.093114 2.087085 6.522493 5.627649 2.615697 2.381746 2.713852 3.000443 3.518549 3.745066 3.967693 3.931863 2.991433 0.000000 2.425853 5.814127 4.877110 7.310416 5.761188 3.865577 5.461975 3.705901 5.034440 4.959712 3.351683 1.104927 2.155798 6.643622 2.633935 4.664961 7.408520 6.944870 7.314996 6.524301 7.298003 6.505406 6.904892 4.034531 5.912232 5.158491 0.000000 2.470378 5.832732 5.071145 6.767308 5.373741 3.477543 5.348130 3.056077 4.613633 4.771695 3.159789 1.106764 2.164201 6.395210 2.888017 4.504694 7.422872 7.320058 7.885188 7.035168 8.166446 7.349050 7.914106 2.894157 5.228753 5.381784 1.779101 0.000000 5.125708 5.802758 2.290481 8.981096 3.825638 4.142606 7.241022 5.032878 6.229099 5.349990 2.750914 3.470222 2.191090 8.548489 1.098129 2.770221 9.648835 9.391586 9.427783 9.417173 9.494176 9.484989 9.523744 5.200682 6.875109 7.141146 3.714729 3.753938 0.000000 4.557631 5.997129 3.134693 8.983175 4.916280 4.426181 6.997452 5.096550 6.288601 5.533528 3.175062 2.944149 2.163036 8.339924 1.107657 3.683793 9.216020 8.710204 8.719593 8.539712 8.570406 8.388468 8.403973 5.476742 7.138235 6.673689 2.670701 3.528375 1.774441 0.000000 4.512481 6.588105 3.916172 8.893543 5.133881 4.512211 7.213084 4.895422 6.337646 5.863058 3.368196 2.617968 2.162614 8.448265 1.107105 4.060668 9.477121 9.192409 9.447895 8.973363 9.494883 9.023509 9.287079 4.908930 7.014603 7.098724 2.622916 2.592615 1.797637 1.781860 0.000000 5.440108 6.321239 9.845608 2.665946 8.952129 6.470438 3.228941 5.452189 4.489082 5.777965 7.731839 7.327734 8.099562 2.127716 9.558653 8.797552 1.104983 2.178202 3.433076 2.707038 4.613695 4.101061 4.883227 5.890621 4.565401 3.437902 7.779411 7.689980 10.251664 9.799384 9.917492 0.000000 6.033792 5.594083 9.560598 2.724641 8.532358 6.403703 3.158212 5.724266 4.404988 5.379688 7.701086 7.842667 8.318579 2.125224 9.792836 8.526458 1.106419 2.176104 2.732966 3.408366 4.117847 4.594224 4.880818 6.325367 4.442242 3.336810 8.353998 8.352634 10.356334 10.003200 10.324422 1.765763 0.000000 6.421750 4.671079 0.996141 9.019859 2.373643 4.331749 7.317600 5.745166 6.280681 4.871279 3.271999 5.436048 3.925671 8.604884 3.783035 1.956132 9.703083 9.500731 9.173279 9.925602 9.292522 10.038160 9.730832 6.177337 6.821062 7.236019 5.871449 6.003994 3.020668 4.012367 4.756512 10.535821 10.127884 0.000000 5.964275 4.761082 8.547269 4.500459 7.941814 6.112063 3.488446 5.905334 4.676666 4.968251 7.149486 7.559949 7.788678 3.460756 9.117629 7.795713 2.759428 2.180725 1.097018 3.436992 2.176741 3.919384 3.442021 6.823565 5.161735 3.018939 7.888984 8.351616 9.636694 9.089417 9.834433 3.762627 2.546780 9.059750 0.000000 4.601180 6.815150 9.548353 4.504313 9.234388 6.520560 3.819430 5.476749 5.072644 6.174621 7.479405 6.423025 7.458059 3.569224 8.743888 8.743084 2.757305 2.179107 3.436539 1.096926 3.919536 2.177162 3.442310 6.027907 5.600274 3.465970 6.536754 6.865923 9.615663 8.777853 9.006258 2.493970 3.723482 10.373124 4.344918 0.000000 6.520355 5.848632 8.725234 6.684460 8.769492 7.044016 5.106496 7.020352 6.194754 6.151359 7.706781 7.859997 8.086734 5.487900 9.160908 8.343048 4.731100 3.452898 2.176463 3.918192 1.095588 3.439537 2.180419 8.057481 6.973993 4.239255 7.857580 8.813715 9.748113 8.831270 9.910751 5.564633 4.824869 9.269671 2.501686 5.015114 0.000000 5.306767 7.619644 9.713777 6.689316 9.960782 7.406460 5.341608 6.668571 6.503155 7.166019 8.019321 6.778641 7.774269 5.559281 8.794522 9.240125 4.730664 3.452382 3.918083 2.176663 3.439385 1.095713 2.180028 7.400300 7.308490 4.572064 6.503676 7.425884 9.733006 8.515699 9.094839 4.798536 5.537489 10.562792 5.015084 2.502945 4.347527 0.000000 6.236118 7.211778 9.319921 7.555450 9.752326 7.647271 5.862277 7.362292 6.979364 7.161579 8.129568 7.500215 8.084783 6.301284 9.005237 9.056243 5.465169 3.945719 3.443666 3.443796 2.181426 2.181693 1.095596 8.316549 7.885149 4.893744 7.198718 8.394704 9.799747 8.542798 9.554721 5.958945 5.956456 10.037965 4.347011 4.347651 2.514277 2.514094 0.000000 0.3831106 0.1363919 0.1269618 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= 255 256 257 257 257 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 12946 LenP2D= 39981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.15D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 259 259 259 259 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1425.85146155056 -1425.60152950791 0.249932042650 -1426.17656791745 -0.575038409541 -1426.16250284182 0.014065075631 -1426.25933855636 -0.096835714543 -1426.34355593792 -0.084217381554 -1426.34488173718 -0.001325799259 -1426.34522896880 -0.000347231626 -1426.34530075733 -0.000071788530 -1426.34531005490 -0.000009297570 -1426.34545578571 -0.000145730804 -1426.34545661160 -0.000000825899 -1426.34545638452 0.000000227083 -1426.34545684002 -0.000000455494 -1426.34545688473 -0.000000044712 -1426.34545688551 -0.000000000784 -1426.34545688586 -0.000000000352 -1426.34545688589 -0.000000000024 -1426.34545688583 0.000000000054 -1426.34545689 19 1.422257517636e+03 -7.416439056943e+03 2.533271631481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72641315e-01 1.83908161e+00 -8.44120791e-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 34 35 36 37 38 39 16 8 8 8 8 7 7 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 0.037903768 0.012164728 -0.002491850 -0.025552657 -0.044936545 -0.032103343 0.008242740 0.005090448 -0.031040814 0.008032780 -0.010781761 0.043799714 -0.049415733 -0.019480907 0.017510225 -0.022034496 0.019368474 0.018479831 -0.009056258 -0.003479226 0.014293425 0.007858403 -0.004214913 0.002203845 0.019118239 -0.025879768 0.001976027 0.039038568 0.003418577 0.006355075 -0.012404214 0.021488734 -0.003474639 -0.020309987 -0.000703767 0.002063541 0.003499487 0.022325284 0.005600331 -0.015070926 0.009856696 -0.037027088 0.000276379 -0.009143349 -0.004052025 0.024178988 0.008415231 0.006487714 0.004067707 -0.006345545 -0.011164686 -0.015882846 -0.020576487 -0.003801245 -0.004258518 0.013253989 -0.004648466 0.012661309 -0.005310172 0.007431109 -0.002983758 0.011539451 -0.003660655 0.010156495 -0.002430455 0.005872034 0.009024182 0.009511510 0.002281978 0.000214145 0.005136200 0.004110761 0.010241751 0.000274850 0.001876818 -0.002918673 0.001148692 -0.002173788 0.000106827 0.004792072 -0.002413356 -0.000496360 0.003580060 0.006932279 -0.005444042 -0.003295269 -0.001582462 0.001522212 0.006667102 -0.003808088 -0.001420227 0.005155388 0.005606792 0.003274366 -0.004948017 0.002038560 -0.004682210 0.001516314 -0.004322758 -0.009288019 -0.007161048 -0.007319614 -0.006418783 -0.000017110 -0.003032904 -0.001141104 -0.006069508 0.001372181 -0.001066834 0.006422024 -0.002133444 0.005812507 -0.001300725 0.003022322 0.004614792 0.004948749 0.000936664 0.049415733 0.013894570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.38731970711 -1426.38733679518 -0.000017088072 -1426.38733679116 0.000000004018 -1426.38733683206 -0.000000040895 -1426.38733686165 -0.000000029590 -1426.38733686356 -0.000000001911 -1426.38733686361 -0.000000000055 -1426.38733686364 -0.000000000021 -1426.38733686365 -0.000000000019 -1426.38733686 9 1.420492065574e+03 -7.401688018256e+03 2.527158362235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099074 -18.821779 -18.775578 -18.767882 -18.740597 -14.060935 -14.039804 -10.051292 -10.020512 -10.010448 -9.988439 -9.978550 -9.970406 -9.959007 -9.957204 -9.928725 -9.919065 -9.917012 -9.916736 -9.916287 -9.916103 -9.915813 -9.913245 -7.699880 -5.722786 -5.719467 -5.708378 -1.027791 -0.980420 -0.956171 -0.946718 -0.919180 -0.857944 -0.790654 -0.785602 -0.749404 -0.721577 -0.696309 -0.684386 -0.662037 -0.644973 -0.629029 -0.606902 -0.578856 -0.557653 -0.556059 -0.548427 -0.536889 -0.506828 -0.475621 -0.469591 -0.452117 -0.446978 -0.436354 -0.431779 -0.427793 -0.420869 -0.417628 -0.412016 -0.404527 -0.397514 -0.387531 -0.386214 -0.380840 -0.377959 -0.372627 -0.369188 -0.362649 -0.360803 -0.346910 -0.342129 -0.339847 -0.330646 -0.320375 -0.312679 -0.311110 -0.304404 -0.287850 -0.278555 -0.247861 -0.243825 -0.239193 -0.237356 -0.224005 -0.217676 -0.209673 -0.207907 -0.099039 -0.053542 -0.050809 -0.050099 -0.033239 -0.020354 -0.005661 0.014723 0.031824 0.061365 0.071953 0.078164 0.081880 0.084899 0.092325 0.098906 0.103296 0.112926 0.114062 0.123986 0.126214 0.130177 0.134936 0.140498 0.144454 0.150997 0.152498 0.156117 0.159808 0.165711 0.174782 0.177123 0.190040 0.195604 0.201005 0.206618 0.213564 0.220467 0.229741 0.231932 0.240838 0.247358 0.251010 0.254995 0.267011 0.269648 0.274804 0.278665 0.282136 0.291961 0.298880 0.306320 0.312934 0.317261 0.318315 0.327075 0.330825 0.334079 0.340008 0.344485 0.355686 0.358205 0.361300 0.369186 0.370094 0.382425 0.389409 0.393327 0.396781 0.408937 0.410062 0.414191 0.422341 0.429068 0.432604 0.437424 0.446443 0.454676 0.469791 0.478357 0.485852 0.495463 0.503164 0.511750 0.525225 0.531366 0.544242 0.544823 0.556025 0.564226 0.577901 0.594792 0.600847 0.605089 0.609313 0.614124 0.625652 0.635335 0.651366 0.655344 0.673748 0.683854 0.704133 0.709102 0.724669 0.732733 0.740046 0.744979 0.777240 0.803565 0.811415 0.824800 0.833334 0.839607 0.847534 0.854592 0.867771 0.887375 0.889049 0.901735 0.909269 0.917597 0.921481 0.936913 0.958786 0.979812 0.989984 0.991517 1.010982 1.019819 1.036708 1.049572 1.061237 1.075647 1.080370 1.110790 1.114542 1.122462 1.133411 1.146257 1.151803 1.162213 1.200278 1.226526 1.241800 1.261852 1.303330 1.315291 1.401979 1.426935 1.484589 1.527941 1.586519 1.662473 1.675565 1.727274 5.133020 5.154714 5.250310 7.391651 22.300332 22.312141 22.433739 22.443678 22.501806 22.515606 22.533663 22.542703 22.578302 22.606327 22.618871 22.623619 22.659457 22.664615 22.706487 22.765858 31.483367 31.503287 41.441307 41.523776 41.539514 41.546757 191.631819 121.096216 29.116067 29.116796 29.116774 29.117644 22.043791 22.044800 15.956371 15.956179 15.958063 15.957962 15.955465 15.956589 15.957139 15.956537 15.955473 15.954844 15.955939 15.955669 15.955254 15.956224 15.955151 15.955608 18.392959 17.454030 17.459011 17.473890 2.499234 2.446815 2.454178 2.840999 2.080860 2.134140 1.493429 1.566511 1.779593 1.547309 1.660499 1.605740 1.722055 1.641716 1.622806 1.794272 1.818150 1.524808 1.463024 1.731848 1.534662 1.661353 1.127766 1.329681 1.535268 1.433632 1.387813 1.433883 1.474243 1.424141 1.657175 1.927602 1.523162 1.642874 1.457975 1.384173 1.308265 1.274256 1.244568 1.553046 1.808632 1.625280 1.975435 1.860644 1.831344 1.065773 1.562666 1.477348 1.749474 1.437936 2.146553 1.990070 2.220846 2.399555 1.392702 1.237671 1.945994 1.986732 1.880446 2.176957 1.919710 2.134026 1.462909 1.486147 2.072140 2.050213 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74107 1.22731 0.97825 1.00803 1.07871 0.86641 1.79254 1.79134 1.81056 0.21234 0.21240 0.20918 0.61774 0.60310 0.85293 0.49217 0.40867 0.88626 1.13255 0.85912 0.98301 0.84259 1.20473 1.10852 1.05849 0.39632 0.37439 0.19332 1.13238 0.85936 0.95405 0.89665 1.15352 1.15389 1.13490 0.38512 0.38276 0.37125 1.13252 0.85920 0.97288 0.86206 1.28696 1.05293 1.03802 0.44069 0.25879 0.36710 1.13256 0.85911 0.97915 0.86426 1.13142 1.09624 1.13892 0.38488 0.25612 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-0.180977 0.103261 0.187907 -0.795528 0.345720 0.238047 -0.771373 0.108048 -0.658918 0.397639 -0.381298 -0.383499 -0.221635 -0.219808 -0.237154 0.324100 0.311315 0.353846 0.274504 0.282719 0.265498 0.247507 0.220007 0.251960 0.254190 0.388002 0.246598 0.238095 0.232241 0.228719 0.231049 0.00000 -3.23234559e-01 2.46081704e+00 1.00820319e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8216 6.2548 2.5626 6.8091 -124.5122 -146.5297 -138.5824 -7.5555 -9.0576 0.3126 12.0293 -9.9883 -2.0410 -7.5555 -9.0576 0.3126 -93.9947 41.7954 29.2711 -14.8284 57.8318 6.5791 -8.1432 13.5991 6.5782 19.1248 -7974.2484 -2409.1117 -1449.7923 101.9580 350.8433 543.9340 9.4435 85.9531 -132.6389 -1638.0137 -1389.5585 -607.2497 -102.7379 -59.7503 75.2400 0 -1426.3873369 5.386E-9 1.383E-5 8.9434604,-7.4260243,-1.5174361,-5.617358,-6.7341068,0.2324401 C01 [X(C16H16N2O4S1)] -0.3232346 2.460817 1.0082032 @ -0.000004003 -0.000012646 -0.000015515 -0.000003532 -0.000008966 0.000005754 0.000004358 -0.000012625 0.000008494 0.000005572 -0.000006088 0.000010098 -0.000004064 -0.000017456 -0.000002433 -0.000054583 -0.000045856 0.000014406 0.000018945 0.000024758 -0.000017013 0.000033901 0.000040568 0.000061102 0.000001569 -0.000028529 -0.000009075 0.000002910 0.000025881 -0.000018893 0.000016082 0.000031749 0.000009294 0.000011009 0.000007810 0.000012132 -0.000013933 0.000015251 -0.000028403 -0.000012061 -0.000012589 0.000004107 -0.000002662 0.000000094 0.000011011 0.000001302 0.000024304 -0.000004858 0.000016752 -0.000009490 -0.000006912 0.000001979 -0.000007302 -0.000008498 -0.000010751 -0.000004845 0.000002912 -0.000005651 -0.000009506 -0.000005176 -0.000004245 -0.000007698 -0.000005004 -0.000000062 0.000004935 -0.000000489 0.000001972 -0.000004805 -0.000008136 -0.000004775 -0.000001740 -0.000004250 0.000009349 0.000004746 0.000006149 -0.000001354 -0.000004355 -0.000000900 -0.000001891 0.000001962 -0.000001724 0.000004001 0.000001787 0.000002672 0.000003586 0.000005822 -0.000000214 0.000001336 0.000002951 -0.000007174 0.000008107 0.000005409 0.000000694 -0.000006038 0.000002032 0.000011965 -0.000009029 0.000003541 0.000002999 -0.000003561 -0.000001170 -0.000000003 -0.000005883 -0.000003822 0.000001004 0.000002413 0.000003554 0.000001508 -0.000000595 -0.000004531 -0.000007048 0.000003807 -0.000000706 -0.000005423 -0.000000275 -0.000002427 -0.000009160 316.2471999999998 AuxInfo=1/0/N:15,23,21,22,19,20,17,12,13,18,14,9,11,10,8,16,7,6,4,2,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1,22.1/rA:39SO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s1;s11s12;s4s7;s13;s3s5s11;s14;s17;s18;s18;s19;s20;s21s22;s8;s9;s7;s12;s12;s15;s15;s15;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000168674 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2471999999998 0 1 AuxInfo=1/0/N:15,23,21,22,19,20,17,12,13,18,14,9,11,10,8,16,7,6,4,2,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1,22.1/rA:39SO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s1;s11s12;s4s7;s13;s3s5s11;s14;s17;s18;s18;s19;s20;s21s22;s8;s9;s7;s12;s12;s15;s15;s15;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27075.inp" -scrdir="/scratch/" chk=000168674-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 000168674 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 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 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| 0.000229 0.000046 0.116769 0.027707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.115864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2027.6503054920 270 628 270 87 87 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 39 39 39 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 0 316.2471999999998 AuxInfo=1/0/N:15,23,21,22,19,20,17,12,13,18,14,9,11,10,8,16,7,6,4,2,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1,22.1/rA:39SO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s1;s11s12;s4s7;s13;s3s5s11;s14;s17;s18;s18;s19;s20;s21s22;s8;s9;s7;s12;s12;s15;s15;s15;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.489418 0.000000 5.497341 4.314478 0.000000 4.914926 4.847620 8.442729 0.000000 5.476514 3.216590 2.321084 7.070592 0.000000 2.769191 2.447033 3.620106 4.923635 2.822291 0.000000 3.158357 3.272602 6.650286 2.326994 5.756398 3.313514 0.000000 1.896299 3.367001 4.971789 4.014792 4.198932 1.473030 2.615635 0.000000 2.935393 2.614467 5.646345 2.820703 4.512933 2.129961 1.440888 1.577692 0.000000 3.441027 1.238567 4.326574 4.199276 3.219550 1.429078 2.572006 2.136852 1.571639 0.000000 3.262435 3.267843 2.425984 6.324710 2.434815 1.416175 4.601003 2.580531 3.527349 2.620032 0.000000 1.900448 5.098367 4.460859 6.534121 4.952371 2.931605 4.810709 2.735519 4.174491 4.136820 2.553845 0.000000 2.948805 4.471251 2.958991 6.983607 3.660701 2.426623 5.191272 3.009283 4.296912 3.722002 1.378445 1.524983 0.000000 4.245528 4.353992 7.974522 1.265867 6.887989 4.551664 1.389884 3.695991 2.467914 3.759375 5.897686 5.991372 6.483928 0.000000 4.268939 5.703359 2.889655 8.496638 4.294932 3.851878 6.686262 4.507019 5.803706 5.111986 2.565268 2.521498 1.515602 7.990129 0.000000 4.728282 3.340770 1.403957 7.193166 1.250790 2.425562 5.579101 3.826603 4.437221 3.168595 1.495746 3.970901 2.567973 6.841229 3.134626 0.000000 5.081861 5.374762 9.054041 2.452886 8.171213 5.806149 2.493490 4.979030 3.847308 4.962835 7.066930 6.937445 7.546355 1.543320 9.011278 8.037351 0.000000 4.857917 5.427670 8.808811 3.776928 8.299791 5.897140 2.850093 5.207895 4.283587 5.117445 6.974591 6.677157 7.315126 2.608747 8.685346 7.979954 1.519553 0.000000 5.440451 5.105220 8.563711 4.612670 8.160839 6.068048 3.378532 5.710638 4.689229 5.115185 7.044835 7.094583 7.499328 3.433573 8.802345 7.859954 2.555862 1.420520 0.000000 4.639043 6.280164 9.140118 4.615805 8.893818 6.303982 3.575441 5.466959 4.916568 5.808189 7.236268 6.435807 7.309549 3.496533 8.588085 8.402828 2.555199 1.419702 2.441475 0.000000 5.791728 5.709250 8.666150 5.923392 8.627761 6.615922 4.391266 6.385609 5.597214 5.797768 7.371136 7.278537 7.677460 4.695361 8.829681 8.172866 3.857492 2.463917 1.413334 2.822617 0.000000 5.046459 6.782576 9.238220 5.925997 9.326160 6.834361 4.545315 6.169349 5.790054 6.419241 7.555791 6.638393 7.493249 4.741874 8.617172 8.698148 3.856832 2.463202 2.822384 1.413148 2.444939 0.000000 5.612808 6.527494 9.007383 6.485894 9.201889 6.982416 4.893598 6.598651 6.094561 6.417020 7.622127 7.061591 7.676078 5.238590 8.738856 8.589063 4.369576 2.850126 2.450259 2.450252 1.414363 1.414305 0.000000 2.486690 4.224066 5.432881 4.242878 4.504079 2.177482 3.391842 1.099907 2.306204 2.997733 3.060961 2.985425 3.345132 4.212646 4.721060 4.238617 5.576410 5.987321 6.632125 6.185365 7.374550 6.975888 7.534628 0.000000 3.816126 3.145899 6.276452 2.330592 4.790918 2.809018 2.064019 2.236939 1.104376 2.253501 4.210948 4.970727 5.058290 2.507386 6.539951 4.961303 4.034715 4.812114 5.305319 5.551013 6.370797 6.577734 6.942935 2.508945 0.000000 3.016017 3.349321 6.531498 3.228956 5.968250 3.520410 1.023673 2.997968 2.141536 2.818802 4.621782 4.684430 5.093115 2.087084 6.522493 5.627650 2.615696 2.381746 2.713853 3.000443 3.518549 3.745066 3.967693 3.931862 2.991433 0.000000 2.425853 5.814127 4.877109 7.310416 5.761188 3.865576 5.461975 3.705901 5.034439 4.959711 3.351682 1.104927 2.155797 6.643621 2.633935 4.664960 7.408519 6.944870 7.314996 6.524301 7.298003 6.505406 6.904892 4.034530 5.912232 5.158491 0.000000 2.470378 5.832732 5.071145 6.767308 5.373741 3.477544 5.348130 3.056078 4.613634 4.771695 3.159790 1.106764 2.164201 6.395210 2.888017 4.504694 7.422872 7.320058 7.885189 7.035167 8.166445 7.349049 7.914106 2.894156 5.228753 5.381785 1.779101 0.000000 5.125708 5.802757 2.290480 8.981096 3.825637 4.142607 7.241021 5.032878 6.229099 5.349990 2.750914 3.470222 2.191090 8.548489 1.098130 2.770221 9.648834 9.391587 9.427783 9.417173 9.494176 9.484989 9.523744 5.200681 6.875109 7.141146 3.714729 3.753938 0.000000 4.557631 5.997129 3.134693 8.983175 4.916280 4.426181 6.997452 5.096550 6.288601 5.533528 3.175062 2.944149 2.163036 8.339923 1.107658 3.683793 9.216019 8.710204 8.719593 8.539711 8.570405 8.388468 8.403972 5.476741 7.138235 6.673688 2.670701 3.528376 1.774442 0.000000 4.512481 6.588105 3.916172 8.893543 5.133881 4.512211 7.213084 4.895423 6.337646 5.863058 3.368197 2.617968 2.162614 8.448264 1.107104 4.060668 9.477120 9.192410 9.447895 8.973363 9.494883 9.023509 9.287079 4.908930 7.014603 7.098724 2.622915 2.592615 1.797638 1.781860 0.000000 5.440107 6.321239 9.845607 2.665947 8.952129 6.470438 3.228941 5.452188 4.489082 5.777964 7.731838 7.327734 8.099561 2.127717 9.558653 8.797552 1.104984 2.178201 3.433077 2.707038 4.613695 4.101061 4.883227 5.890621 4.565401 3.437902 7.779410 7.689980 10.251664 9.799383 9.917492 0.000000 6.033792 5.594084 9.560597 2.724641 8.532358 6.403702 3.158212 5.724265 4.404988 5.379688 7.701086 7.842666 8.318579 2.125224 9.792836 8.526459 1.106419 2.176104 2.732966 3.408365 4.117847 4.594224 4.880818 6.325367 4.442242 3.336809 8.353998 8.352634 10.356334 10.003199 10.324422 1.765763 0.000000 6.421750 4.671079 0.996141 9.019859 2.373643 4.331750 7.317599 5.745166 6.280680 4.871279 3.271999 5.436047 3.925671 8.604883 3.783035 1.956131 9.703082 9.500731 9.173279 9.925601 9.292522 10.038161 9.730831 6.177337 6.821062 7.236020 5.871448 6.003994 3.020667 4.012367 4.756511 10.535821 10.127884 0.000000 5.964275 4.761082 8.547269 4.500459 7.941815 6.112063 3.488446 5.905333 4.676666 4.968251 7.149486 7.559949 7.788678 3.460755 9.117629 7.795714 2.759428 2.180725 1.097018 3.436992 2.176741 3.919385 3.442021 6.823565 5.161734 3.018939 7.888984 8.351617 9.636694 9.089417 9.834434 3.762627 2.546780 9.059750 0.000000 4.601180 6.815151 9.548352 4.504314 9.234388 6.520560 3.819430 5.476749 5.072644 6.174621 7.479405 6.423025 7.458059 3.569224 8.743888 8.743085 2.757305 2.179107 3.436539 1.096926 3.919537 2.177162 3.442310 6.027906 5.600274 3.465970 6.536754 6.865923 9.615663 8.777852 9.006257 2.493970 3.723483 10.373124 4.344918 0.000000 6.520355 5.848632 8.725233 6.684460 8.769492 7.044015 5.106496 7.020352 6.194754 6.151359 7.706780 7.859997 8.086734 5.487900 9.160908 8.343048 4.731101 3.452898 2.176463 3.918192 1.095589 3.439537 2.180419 8.057481 6.973993 4.239255 7.857580 8.813715 9.748113 8.831269 9.910751 5.564633 4.824869 9.269671 2.501686 5.015114 0.000000 5.306767 7.619645 9.713777 6.689317 9.960783 7.406460 5.341608 6.668571 6.503155 7.166019 8.019321 6.778641 7.774269 5.559281 8.794522 9.240126 4.730664 3.452383 3.918084 2.176663 3.439385 1.095713 2.180029 7.400300 7.308490 4.572065 6.503676 7.425884 9.733006 8.515698 9.094838 4.798537 5.537490 10.562792 5.015084 2.502945 4.347528 0.000000 6.236118 7.211778 9.319920 7.555450 9.752326 7.647270 5.862277 7.362292 6.979363 7.161579 8.129568 7.500215 8.084782 6.301284 9.005237 9.056242 5.465169 3.945719 3.443666 3.443796 2.181425 2.181693 1.095595 8.316548 7.885148 4.893743 7.198718 8.394704 9.799747 8.542797 9.554720 5.958944 5.956455 10.037964 4.347010 4.347651 2.514277 2.514094 0.000000 C16H16N2O4S 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 0 316.2471999999998 AuxInfo=1/0/N:15,23,21,22,19,20,17,12,13,18,14,9,11,10,8,16,7,6,4,2,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1,22.1/rA:39SO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s1;s11s12;s4s7;s13;s3s5s11;s14;s17;s18;s18;s19;s20;s21s22;s8;s9;s7;s12;s12;s15;s15;s15;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3831106 0.1363919 0.1269618 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= 15225 NPrTT= 77558 LenC2= 12946 LenP2D= 39981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.15D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 259 259 259 259 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1425.90876412078 -1425.53302518074 0.375738940036 -1426.18032039798 -0.647295217233 -1426.26931176903 -0.088991371057 -1426.37139738704 -0.102085618003 -1426.38226916198 -0.010871774948 -1426.38699995508 -0.004730793095 -1426.38721224825 -0.000212293167 -1426.38730639222 -0.000094143978 -1426.38731027446 -0.000003882234 -1426.38729241485 0.000017859606 -1426.38729243864 -0.000000023786 -1426.38729270510 -0.000000266459 -1426.38729302570 -0.000000320605 -1426.38729309664 -0.000000070935 -1426.38729309824 -0.000000001602 -1426.38729309851 -0.000000000269 -1426.38729309863 -0.000000000119 -1426.38729309862 0.000000000010 -1426.38729310 19 1.420492383755e+03 -7.401688951258e+03 2.527158968912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212206. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.36D+02 9.36D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.42D+02 3.12D+00. 117 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 9.05D-01 7.75D-02. 117 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 8.11D-04 2.38D-03. 97 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.62D-07 2.53D-05. 17 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.39D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.49D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 585 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.103 16.200 229.971 10.381 -11.221 190.011 309.172 35.361 509.846 18.050 -47.872 398.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4046.600S Fri Sep 8 17:57:33 2017 -88.09907 -18.82178 -18.77558 -18.76788 -18.74059 -14.06093 -14.03980 -10.05129 -10.02051 -10.01044 -9.98844 -9.97853 -9.97040 -9.95900 -9.95719 -9.92871 -9.91906 -9.91700 -9.91673 -9.91628 -9.91610 -9.91581 -9.91325 -7.69987 -5.72278 -5.71946 -5.70837 -1.02779 -0.98042 -0.95617 -0.94672 -0.91918 -0.85794 -0.79065 -0.78560 -0.74940 -0.72157 -0.69631 -0.68438 -0.66203 -0.64497 -0.62903 -0.60690 -0.57885 -0.55765 -0.55605 -0.54842 -0.53689 -0.50683 -0.47561 -0.46959 -0.45211 -0.44697 -0.43635 -0.43178 -0.42779 -0.42087 -0.41762 -0.41202 -0.40453 -0.39751 -0.38753 -0.38621 -0.38084 -0.37796 -0.37262 -0.36919 -0.36265 -0.36080 -0.34691 -0.34213 -0.33984 -0.33064 -0.32037 -0.31268 -0.31110 -0.30440 -0.28785 -0.27855 -0.24786 -0.24382 -0.23919 -0.23735 -0.22401 -0.21768 -0.20967 -0.20790 -0.09903 -0.05353 -0.05081 -0.05009 -0.03323 -0.02035 -0.00565 0.01473 0.03182 0.06137 0.07197 0.07817 0.08189 0.08491 0.09233 0.09891 0.10330 0.11293 0.11407 0.12399 0.12622 0.13018 0.13494 0.14052 0.14446 0.15100 0.15250 0.15613 0.15981 0.16571 0.17478 0.17713 0.19004 0.19562 0.20103 0.20663 0.21358 0.22048 0.22976 0.23194 0.24086 0.24739 0.25102 0.25502 0.26704 0.26970 0.27481 0.27869 0.28215 0.29199 0.29887 0.30635 0.31294 0.31727 0.31834 0.32711 0.33087 0.33410 0.34002 0.34453 0.35570 0.35822 0.36130 0.36925 0.37009 0.38243 0.38943 0.39336 0.39680 0.40895 0.41008 0.41425 0.42237 0.42909 0.43261 0.43747 0.44646 0.45468 0.46981 0.47838 0.48588 0.49548 0.50317 0.51176 0.52524 0.53140 0.54428 0.54486 0.55604 0.56424 0.57790 0.59480 0.60086 0.60510 0.60932 0.61411 0.62571 0.63533 0.65137 0.65535 0.67375 0.68383 0.70413 0.70917 0.72468 0.73274 0.74005 0.74501 0.77725 0.80361 0.81145 0.82483 0.83337 0.83962 0.84761 0.85461 0.86781 0.88738 0.88906 0.90173 0.90927 0.91760 0.92148 0.93692 0.95881 0.97979 0.98999 0.99153 1.01099 1.01985 1.03675 1.04957 1.06128 1.07564 1.08038 1.11080 1.11460 1.12246 1.13342 1.14626 1.15179 1.16220 1.20028 1.22654 1.24179 1.26188 1.30334 1.31529 1.40198 1.42696 1.48460 1.52791 1.58652 1.66248 1.67557 1.72726 5.13302 5.15473 5.25033 7.39166 22.30034 22.31215 22.43374 22.44368 22.50181 22.51561 22.53367 22.54271 22.57831 22.60633 22.61888 22.62363 22.65946 22.66462 22.70650 22.76587 31.48337 31.50329 41.44130 41.52378 41.53951 41.54676 191.63183 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 S O O O O N N 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 0.211003 -0.153071 -0.423891 -0.271178 -0.211728 -0.174289 -0.373954 -0.484102 -0.181002 0.103318 0.188202 -0.795549 0.345623 0.238196 -0.771318 0.108022 -0.659011 0.397774 -0.381482 -0.383290 -0.221659 -0.219791 -0.237182 0.324121 0.311347 0.353850 0.274512 0.282730 0.265486 0.247505 0.220006 0.251967 0.254193 0.388016 0.246636 0.237994 0.232242 0.228689 0.231066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N N C C C C C C C C C C C C C C C C 0.211003 -0.153071 -0.035876 -0.271178 -0.211728 -0.174289 -0.020104 -0.159981 0.130344 0.103318 0.188202 -0.238307 0.345623 0.238196 -0.038321 0.108022 -0.152850 0.397774 -0.134846 -0.145295 0.010583 0.008899 -0.006117 0.00000 6.84451461e-01 2.54724512e+00 -4.69501408e-01 2.16102806e+02 1.61996546e+01 2.29971060e+02 1.03811597e+01 -1.12207942e+01 1.90010540e+02 -6.8991 0.0007 0.0009 0.0012 1.9750 6.5579 14.0359 19.2340 24.3228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2388 18.9829 24.2990 38.9497 45.8407 52.6956 69.5950 74.1253 103.5945 115.6562 127.9794 144.1260 171.4703 200.1374 234.9385 247.8822 281.4404 299.8212 309.6357 317.0655 346.6875 371.9383 388.1121 402.1381 431.0040 463.1118 478.4157 494.3473 539.4976 540.0677 570.8127 592.9129 610.3192 617.4224 624.8190 634.7560 648.7535 680.6967 704.9197 709.1927 725.0014 737.1342 761.9590 786.8493 830.5919 845.5278 857.8184 876.6135 914.3133 916.9890 930.9301 939.1725 961.5535 980.3189 989.7916 994.4246 998.8154 1025.0387 1027.1154 1028.0095 1082.3993 1097.5573 1106.1895 1157.2975 1167.0748 1173.3287 1180.6591 1183.0655 1189.7766 1198.4370 1212.7013 1223.8482 1230.6958 1248.9078 1260.6319 1290.2833 1300.3529 1326.4913 1327.9937 1379.8189 1380.6512 1402.8556 1419.6759 1439.6276 1444.5762 1460.8217 1461.7774 1480.5049 1485.0569 1591.0699 1609.8473 1617.5976 1624.9273 1646.4144 1736.2443 2974.3119 2994.9528 3006.5187 3043.9400 3046.1650 3061.6966 3062.0885 3079.9548 3121.7612 3122.5293 3133.8375 3136.7691 3149.1592 3166.1871 3510.3716 3516.7731 4.4452 4.4958 6.3428 8.7007 5.0043 6.1414 5.2133 7.8828 1.7107 5.3243 3.0300 4.6290 3.3281 7.9195 4.6609 6.2942 6.8752 3.9804 2.9856 3.1835 3.5660 6.9429 6.6482 2.8187 4.2857 4.0742 4.8894 5.8158 3.1831 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