Gaussian 09 GINC-KIMIK2021 CBGUSER 000065871 EM64L-G09RevD.01 31-May-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 336.2202999999998 0 1 AuxInfo=1/0/N:26,23,24,17,18,21,22,15,16,14,20,12,10,11,19,13,25,5,6,7,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.2,24.1,25.1/rA:38OO1O1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s4;s1s10;;s2s4s12;s11s12;s10;s4;s15;s16s17;s3s5s12;s1;s20;s20;s21;s22;s5s6s7;s23s24;s14;s15;s16;s17;s18;s5;s21;s22;s23;s24;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21369.inp" -scrdir="/scratch/" chk=000065871.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 000065871 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 12 12 12 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 26 11 20 13 19 10 13 16 19 25 32 8 25 9 25 9 38 11 15 14 13 14 19 27 17 28 18 29 18 30 31 21 22 23 33 24 34 26 35 26 36 37 1.3799 1.3655 1.2313 1.2305 1.4079 1.4037 1.3933 1.3882 1.4013 1.0164 1.3404 1.3221 1.3274 1.3512 1.3403 1.0144 1.3474 1.4616 1.4435 1.4951 1.3388 1.4664 1.0862 1.3387 1.0853 1.3402 1.0853 1.4361 1.0832 1.0836 1.3926 1.3924 1.3949 1.0862 1.3948 1.0865 1.3949 1.0862 1.3948 1.086 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 11 10 10 13 19 19 25 8 9 6 6 9 7 4 4 11 1 1 10 13 13 14 2 2 4 11 11 12 10 10 17 4 4 18 15 15 18 16 16 17 3 3 5 1 1 21 20 20 23 20 20 24 21 21 26 22 22 26 5 5 6 23 23 24 1 4 4 4 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 13 16 16 25 32 32 25 25 9 38 38 8 11 15 15 10 14 14 14 19 19 4 12 12 12 27 27 17 28 28 18 29 29 18 30 30 17 31 31 5 12 12 21 22 22 23 33 33 24 34 34 26 35 35 26 36 36 6 7 7 24 37 37 116.8524 122.8919 116.9742 120.1339 127.2018 119.7422 113.0453 98.4576 105.1348 116.1034 121.9653 121.9312 104.5254 119.4554 119.1444 121.4002 122.7987 116.4869 120.7144 119.9573 122.7935 117.2492 125.0262 119.1466 115.8272 121.1538 117.537 121.2894 120.9503 119.6629 119.3867 124.0933 116.4587 119.448 119.0127 121.7758 119.2114 119.8249 121.3784 118.7966 128.1311 119.7571 112.1117 119.8374 119.8296 120.333 119.8265 121.8697 118.2927 119.8397 120.4414 119.7188 120.002 120.0133 119.9842 119.9988 120.0037 119.9976 123.9444 120.2767 115.7787 119.9999 119.9986 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 13 13 16 16 10 10 16 16 10 10 13 13 25 25 32 32 19 19 32 32 25 25 8 8 25 9 9 6 38 4 4 15 15 4 4 11 11 1 1 10 10 14 14 19 19 13 13 19 19 13 13 14 14 10 10 28 28 4 4 29 29 15 15 30 30 1 1 22 22 1 1 21 21 20 20 33 33 20 20 34 34 21 21 35 35 22 22 36 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 20 20 10 10 10 10 13 13 13 13 16 16 16 16 19 19 19 19 25 25 25 25 8 8 25 25 9 25 25 9 9 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 10 14 21 22 11 15 11 15 2 12 2 12 18 29 18 29 3 12 3 12 6 7 6 7 9 38 5 7 8 5 6 7 7 1 14 1 14 17 28 17 28 12 27 12 27 2 4 2 4 11 27 11 27 3 5 3 5 18 30 18 30 17 31 17 31 16 31 16 31 23 33 23 33 24 34 24 34 26 35 26 35 26 36 26 36 24 37 24 37 23 37 23 37 120.0067 -59.9831 -45.0143 135.0308 0.0079 -179.9872 179.9804 -0.0146 179.957 -0.0303 -0.0148 179.998 -0.0164 -179.9987 179.957 -0.0253 -0.0004 179.9926 -178.7252 1.2678 179.9976 0.0944 -1.2056 178.8912 -0.0227 -179.9881 -179.895 0.0122 -0.0146 179.9123 0.0015 0.025 179.9904 -179.9749 0.0145 0.0201 -179.9906 0.0282 -179.9803 -179.9668 0.0247 179.9782 -1.6194 -0.0118 178.3906 -179.9559 0.0322 0.0218 -179.9901 -0.0123 -178.3546 -179.9912 1.6665 -149.9818 30.0245 29.9965 -149.9972 -0.011 179.9874 179.9975 -0.0042 0.0342 -179.9913 -179.9839 -0.0095 -0.0194 -179.9946 179.9822 0.0071 -179.967 -1.199 -0.0123 178.7557 179.9759 -0.0606 0.0212 179.9846 -0.0081 179.731 -178.8199 0.9193 -0.0098 179.9948 -179.9735 0.0311 0.0194 179.9361 -179.7198 0.1969 -0.0105 -179.9271 179.9849 0.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 13326 LenP2D= 41852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.30D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00927 0.01421 0.01482 0.01556 0.01615 0.01805 0.01819 0.01847 0.01876 0.01965 0.02011 0.02072 0.02089 0.02101 0.02153 0.02157 0.02157 0.02159 0.02161 0.02171 0.02175 0.02181 0.02200 0.02216 0.02291 0.02308 0.02408 0.02440 0.02535 0.02565 0.02724 0.04584 0.05562 0.05672 0.14677 0.15414 0.15729 0.16000 0.16000 0.16001 0.16003 0.16006 0.16016 0.16023 0.16053 0.16108 0.19827 0.21546 0.21958 0.22003 0.22129 0.22552 0.22782 0.23575 0.23841 0.24436 0.24613 0.24729 0.24998 0.25006 0.25160 0.25190 0.25540 0.30019 0.33239 0.33553 0.34940 0.35199 0.35254 0.35259 0.35268 0.35277 0.35344 0.35362 0.35417 0.35534 0.35590 0.35692 0.36174 0.38624 0.40189 0.42217 0.42343 0.42901 0.44147 0.45041 0.45246 0.45763 0.46305 0.46526 0.46996 0.47054 0.47894 0.48527 0.49250 0.50063 0.51607 0.54070 0.54214 0.54678 0.56146 0.56461 0.60122 0.61992 0.70451 0.88441 0.91230 RFO step: Lambda=-2.54732888D-07. 1 2 3 0.00172175 0.00000194 0.00000000 0.00000069 0.00000013 0.00000013 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 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 2.66651 2.69599 2.43466 2.38849 2.67343 2.76680 2.64329 2.64741 2.61574 1.97782 2.58795 2.60373 2.56726 2.65251 2.61896 1.92550 2.68464 2.70468 2.64563 2.71806 2.66733 2.85030 2.07050 2.62804 2.06310 2.61113 2.06366 2.71299 2.06689 2.06454 2.66976 2.66621 2.67064 2.06787 2.66748 2.06736 2.67162 2.06978 2.67406 2.06974 2.06886 2.10877 2.14909 2.10067 2.03342 2.21994 2.00979 2.05344 1.75619 1.85654 2.00726 2.13508 2.14084 1.83352 2.06272 2.06584 2.15455 2.00896 2.16592 2.10425 2.11443 2.13803 2.03070 2.04791 2.21939 2.01587 2.11966 2.12544 2.03808 2.11141 2.03756 2.13421 2.11606 1.98260 2.18452 2.08274 2.10226 2.09818 2.08963 2.07805 2.11551 2.17806 2.11495 1.99017 2.15033 2.01069 2.12040 2.07151 2.11190 2.09978 2.07825 2.08044 2.12449 2.10678 2.07992 2.09649 2.10158 2.08488 2.09670 2.08751 2.22441 1.97126 2.08781 2.09696 2.09841 2.49034 -0.74765 -0.51327 2.69136 0.02123 -3.13256 -3.12425 0.00515 3.13177 -0.01439 -0.00608 3.13095 -0.00357 3.13942 3.13439 -0.00581 0.00546 -3.13553 -3.13974 0.00246 -3.12166 0.02431 0.02362 -3.11360 -0.00083 -3.14092 -3.13763 0.00020 -0.00093 3.13795 0.00048 0.00116 3.14124 3.04348 -0.00542 -0.08526 -3.13416 -0.00129 -3.13888 3.12743 -0.01017 -3.05691 0.08296 -0.01671 3.12316 3.12839 -0.00811 -0.00558 3.14110 0.02369 -3.11626 -3.12508 0.01816 -3.13205 0.00895 0.01682 -3.12536 -0.00409 3.13889 3.13328 -0.00693 -0.00194 3.14063 3.13809 -0.00253 0.00574 -3.13684 -3.13724 0.00337 -3.08387 0.05575 -0.00916 3.13046 3.08380 -0.06200 0.00405 3.14143 0.00686 -3.13606 -3.13278 0.00749 0.00347 3.13782 -3.13380 0.00055 0.00042 -3.13872 -3.13983 0.00421 -0.00568 3.13346 -3.13998 -0.00084 0.00003 0.00010 -0.00014 -0.00001 0.00002 0.00008 -0.00001 0.00001 0.00005 -0.00011 0.00009 -0.00003 0.00007 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 0.00001 -0.00010 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00004 0.00007 0.00000 0.00001 -0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 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 0.00000 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 0.00000 0.00000 0.00024 0.00043 -0.00001 -0.00002 -0.00007 0.00022 -0.00007 0.00008 -0.00002 -0.00007 -0.00004 -0.00004 -0.00004 -0.00009 -0.00007 0.00000 -0.00005 0.00004 -0.00013 0.00000 0.00016 0.00003 0.00006 0.00010 0.00000 0.00010 -0.00002 0.00009 0.00005 0.00001 0.00003 -0.00006 0.00003 0.00006 0.00014 0.00001 0.00014 0.00002 0.00002 0.00003 0.00004 -0.00064 -0.00006 0.00011 -0.00005 0.00013 -0.00009 -0.00004 0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00006 0.00002 0.00014 -0.00021 0.00008 -0.00002 -0.00004 0.00006 -0.00006 0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00010 -0.00011 0.00004 -0.00002 -0.00002 -0.00010 0.00008 0.00002 0.00000 0.00011 -0.00011 -0.00018 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0.00012 0.00023 0.00099 0.00144 0.00162 0.00054 0.00073 0.00009 0.00002 0.00022 0.00006 0.00022 -0.00036 -0.00019 -0.00020 -0.00013 0.00041 0.00020 0.00029 0.00009 -0.00003 -0.00008 0.00008 0.00003 -0.00056 -0.00049 -0.00034 -0.00028 0.00057 -0.00013 0.00076 0.00006 0.00031 0.00024 0.00013 0.00007 -0.00068 -0.00141 -0.00050 -0.00123 0.00004 0.00003 0.00010 0.00008 -0.00008 -0.00005 -0.00019 -0.00016 0.00001 -0.00001 0.00002 0.00000 0.00008 0.00001 -0.00003 -0.00009 -0.00005 -0.00002 0.00005 0.00007 -0.00001 -0.00004 0.00006 0.00003 -0.00004 0.00004 -0.00007 0.00001 0.00001 0.00000 0.00005 0.00004 0.00001 0.00002 -0.00007 -0.00006 0.00024 0.00049 -0.00016 -0.00004 0.00000 0.00029 -0.00009 0.00007 0.00007 -0.00023 0.00009 -0.00007 0.00006 -0.00004 -0.00005 0.00000 -0.00011 0.00004 -0.00001 0.00000 0.00011 0.00005 0.00003 0.00006 0.00002 0.00009 0.00000 0.00012 0.00004 0.00001 0.00001 -0.00007 0.00001 0.00004 0.00013 0.00001 0.00013 0.00002 0.00001 0.00002 0.00003 -0.00062 0.00001 0.00008 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-0.00005 -0.00002 -0.00006 -0.00004 0.00001 -0.00008 -0.00002 -0.00011 0.00004 0.00014 0.00002 0.00011 0.00002 0.00004 -0.00005 -0.00003 -0.00009 -0.00002 -0.00002 0.00006 0.00004 0.00004 0.00002 0.00002 0.00009 0.00003 0.00001 -0.00005 0.00003 0.00002 0.00003 0.00002 -0.00010 -0.00009 -0.00003 -0.00002 2.66675 2.69648 2.43450 2.38845 2.67343 2.76710 2.64320 2.64747 2.61581 1.97759 2.58804 2.60366 2.56732 2.65246 2.61892 1.92550 2.68453 2.70472 2.64562 2.71806 2.66743 2.85036 2.07054 2.62809 2.06312 2.61122 2.06365 2.71311 2.06694 2.06455 2.66977 2.66615 2.67065 2.06791 2.66760 2.06737 2.67175 2.06980 2.67407 2.06976 2.06890 2.10815 2.14910 2.10074 2.03334 2.22007 2.00986 2.05325 1.75630 1.85675 2.00727 2.13513 2.14078 1.83337 2.06274 2.06578 2.15459 2.00907 2.16579 2.10430 2.11447 2.13791 2.03077 2.04795 2.21946 2.01577 2.11964 2.12535 2.03820 2.11143 2.03751 2.13424 2.11610 1.98270 2.18438 2.08276 2.10227 2.09815 2.08954 2.07814 2.11551 2.17803 2.11510 1.99006 2.15011 2.01074 2.12057 2.07143 2.11184 2.09991 2.07816 2.08059 2.12443 2.10676 2.07999 2.09643 2.10156 2.08487 2.09673 2.08763 2.22447 1.97108 2.08785 2.09689 2.09844 2.49065 -0.74702 -0.51552 2.68917 0.02131 -3.13273 -3.12394 0.00520 3.13125 -0.01415 -0.00682 3.13097 -0.00363 3.13939 3.13455 -0.00563 0.00529 -3.13546 -3.13858 0.00385 -3.12006 0.02624 0.02387 -3.11303 -0.00067 -3.14078 -3.13723 0.00031 -0.00052 3.13729 0.00013 0.00078 3.14089 3.04370 -0.00550 -0.08476 -3.13395 -0.00129 -3.13887 3.12715 -0.01043 -3.05753 0.08252 -0.01699 3.12305 3.12864 -0.00870 -0.00485 3.14099 0.02432 -3.11579 -3.12489 0.01818 -3.13409 0.00669 0.01524 -3.12717 -0.00414 3.13887 3.13321 -0.00697 -0.00193 3.14054 3.13807 -0.00264 0.00579 -3.13671 -3.13721 0.00348 -3.08385 0.05579 -0.00921 3.13043 3.08370 -0.06202 0.00403 3.14149 0.00690 -3.13602 -3.13276 0.00752 0.00356 3.13785 -3.13379 0.00050 0.00045 -3.13870 -3.13981 0.00423 -0.00577 3.13338 -3.14001 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.008266 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.795366e-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 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 12 12 12 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 26 11 20 13 19 10 13 16 19 25 32 8 25 9 25 9 38 11 15 14 13 14 19 27 17 28 18 29 18 30 31 21 22 23 33 24 34 26 35 26 36 37 1.4111 1.4267 1.2884 1.2639 1.4147 1.4641 1.3988 1.4009 1.3842 1.0466 1.3695 1.3778 1.3585 1.4036 1.3859 1.0189 1.4207 1.4313 1.4 1.4383 1.4115 1.5083 1.0957 1.3907 1.0917 1.3818 1.092 1.4357 1.0938 1.0925 1.4128 1.4109 1.4132 1.0943 1.4116 1.094 1.4138 1.0953 1.4151 1.0953 1.0948 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 10 10 13 19 19 25 8 9 6 6 9 7 4 4 11 1 1 10 13 13 14 2 2 4 11 11 12 10 10 17 4 4 18 15 15 18 16 16 17 3 3 5 1 1 21 20 20 23 20 20 24 21 21 26 22 22 26 5 5 6 23 23 24 1 4 4 4 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 13 16 16 25 32 32 25 25 9 38 38 8 11 15 15 10 14 14 14 19 19 4 12 12 12 27 27 17 28 28 18 29 29 18 30 30 17 31 31 5 12 12 21 22 22 23 33 33 24 34 34 26 35 35 26 36 36 6 7 7 24 37 37 120.8234 123.1339 120.3593 116.5065 127.1935 115.1525 117.6537 100.6225 106.3719 115.0076 122.3313 122.661 105.0531 118.1854 118.3638 123.4469 115.105 124.0983 120.5648 121.1478 122.5003 116.3506 117.3368 127.1615 115.5011 121.4478 121.7788 116.7734 120.9749 116.7433 122.2814 121.2414 113.5948 125.1637 119.3324 120.4508 120.2167 119.7271 119.0634 121.2095 124.7936 121.1778 114.0285 123.2046 115.2041 121.4902 118.6886 121.0029 120.3084 119.0747 119.2005 121.7243 120.7095 119.1707 120.1198 120.4118 119.455 120.1319 119.6056 127.4491 112.9449 119.623 120.1467 120.2302 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 20 20 11 11 13 13 16 16 10 10 16 16 10 10 13 13 25 25 32 32 19 19 32 32 25 25 8 8 25 9 9 6 38 4 4 15 15 4 4 11 11 1 1 10 10 14 14 19 19 13 13 19 19 13 13 14 14 10 10 28 28 4 4 29 29 15 15 30 30 1 1 22 22 1 1 21 21 20 20 33 33 20 20 34 34 21 21 35 35 22 22 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 20 20 10 10 10 10 13 13 13 13 16 16 16 16 19 19 19 19 25 25 25 25 8 8 25 25 9 25 25 9 9 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 10 14 21 22 11 15 11 15 2 12 2 12 18 29 18 29 3 12 3 12 6 7 6 7 9 38 5 7 8 5 6 7 7 1 14 1 14 17 28 17 28 12 27 12 27 2 4 2 4 11 27 11 27 3 5 3 5 18 30 18 30 17 31 17 31 16 31 16 31 23 33 23 33 24 34 24 34 26 35 26 35 26 36 26 36 24 37 24 37 23 37 23 142.6857 -42.8374 -29.408 154.2034 1.2162 -179.4823 -179.0063 0.2952 179.4372 -0.8246 -0.3482 179.39 -0.2046 179.8753 179.5871 -0.333 0.3126 -179.6524 -179.8939 0.1412 -178.8577 1.3928 1.3533 -178.3962 -0.0478 -179.9612 -179.7729 0.0112 -0.053 179.7911 0.0276 0.0666 179.9797 174.3783 -0.3107 -4.885 -179.574 -0.0738 -179.8446 179.1883 -0.5825 -175.1479 4.7531 -0.9573 178.9437 179.2434 -0.4648 -0.32 179.9718 1.3572 -178.5486 -179.0538 1.0404 -179.4535 0.5128 0.9635 -179.0702 -0.2344 179.8453 179.5235 -0.3968 -0.111 179.9447 179.7995 -0.1449 0.3291 -179.7277 -179.7503 0.1928 -176.6927 3.1944 -0.5249 179.3622 176.6886 -3.5526 0.2321 179.9909 0.3929 -179.6829 -179.495 0.4292 0.1989 179.7841 -179.5537 0.0315 0.0243 -179.8353 -179.8992 0.2413 -0.3252 179.5342 -179.9076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.2202999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13211 0.85957 0.92950 0.89156 1.14924 1.12724 1.22923 0.31195 0.26513 0.39672 1.13241 0.85927 0.96353 0.85640 1.09120 1.26768 1.06050 0.26093 0.40205 0.36850 1.13249 0.85918 0.97628 0.84941 1.32074 1.06151 1.01114 0.42339 0.19845 0.35262 1.15917 0.83097 0.83335 0.70919 1.00667 1.01010 1.09377 0.06915 0.13371 0.36095 1.15909 0.83115 0.82820 0.70582 0.95304 1.03355 1.15866 0.08329 0.17592 0.44704 1.15992 0.83006 0.90779 0.77579 0.86949 1.06952 0.94134 -0.01942 0.21978 0.28283 1.15999 0.82991 0.91991 0.77308 0.93497 1.04459 0.89011 0.06912 0.17088 0.27240 1.15933 0.83085 0.86615 0.66291 1.02168 0.92394 1.12787 0.20798 0.14932 0.39694 1.16026 0.82974 0.93901 0.82172 0.93074 0.97329 0.87407 0.07172 0.15639 0.25764 1.17423 0.81383 0.75768 0.35871 0.84554 0.94450 0.83794 -0.10804 -0.05758 0.17247 1.17419 0.81393 0.75419 0.31572 0.82523 0.92221 0.86670 0.07726 -0.07121 0.16849 1.17424 0.81374 0.74873 0.47868 0.93491 0.88564 0.83421 -0.07018 -0.02726 0.19320 1.17435 0.81384 0.77837 0.25243 0.83472 0.90707 0.80724 0.11936 0.12192 0.15604 1.17435 0.81377 0.75513 0.57602 0.91137 0.95766 0.76539 0.02189 0.17869 0.18814 1.17432 0.81401 0.75448 0.50607 0.91488 0.93333 0.79482 0.18366 0.01664 0.21009 1.17430 0.81411 0.76306 0.43493 0.99674 0.82158 0.80706 0.07394 0.06118 0.19927 1.17436 0.81408 0.75609 0.52234 0.92626 0.93757 0.77153 0.11190 0.01418 0.19343 1.17430 0.81413 0.74889 0.53040 0.90639 0.94661 0.80168 -0.03427 0.14401 0.20702 1.17439 0.81392 0.78709 0.21909 0.88645 0.88645 0.77070 0.10197 0.05150 0.15805 1.17437 0.81396 0.77600 0.27168 0.83581 0.82491 0.91359 0.18362 -0.08546 -0.05611 1.17430 0.81405 0.75244 0.50245 0.80592 0.93283 0.91468 0.22600 0.16044 0.06767 1.17432 0.81408 0.75150 0.52333 0.80316 0.89460 0.94947 0.21495 0.05384 0.20429 1.17439 0.81410 0.75714 0.51225 0.77182 0.90266 0.94755 0.20707 -0.02158 0.14965 1.17439 0.81414 0.75819 0.50470 0.77241 0.92273 0.92730 0.21828 0.11805 -0.01821 1.17424 0.81426 0.79780 0.19092 0.87916 0.87333 0.87160 -0.06829 0.14809 0.20204 1.17437 0.81416 0.75496 0.51845 0.78608 0.92094 0.92287 0.23059 0.11120 0.01249 0.50961 0.18625 0.51263 0.20179 0.50952 0.19650 0.51872 0.22628 0.51578 0.24093 0.48104 0.15130 0.51762 0.23070 0.51564 0.22465 0.51969 0.24513 0.51945 0.24385 0.51966 0.24423 0.48673 0.15438 3.4328 5.4484 -0.9069 6.5032 -122.0081 -139.3519 -145.2874 -6.9060 8.2319 2.9622 13.5410 -3.8028 -9.7383 -6.9060 8.2319 2.9622 -240.5425 87.3977 4.6932 144.1359 43.0687 -15.1533 6.3714 -20.3339 -0.3583 -4.7548 -7554.2810 -3877.6666 -512.9160 -46.7176 110.2358 -103.3949 85.8427 16.3344 -13.8234 -2399.6911 -1672.7954 -811.9245 0.0021 23.5334 -48.0894 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 0 336.2202999999998 AuxInfo=1/0/N:26,23,24,17,18,21,22,15,16,14,20,12,10,11,19,13,25,5,6,7,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.2,24.1,25.1/rA:38OO1O1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s4;s1s10;;s2s4s12;s11s12;s10;s4;s15;s16s17;s3s5s12;s1;s20;s20;s21;s22;s5s6s7;s23s24;s14;s15;s16;s17;s18;s5;s21;s22;s23;s24;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.574269 0.000000 5.107234 4.296046 0.000000 3.685346 2.352882 4.872180 0.000000 6.172385 2.661141 2.362412 4.311785 0.000000 8.554509 4.171369 4.326134 6.328927 2.387219 0.000000 7.947157 5.131888 2.950728 6.745380 2.499804 2.318742 0.000000 9.555081 5.515572 4.897822 7.607355 3.443110 1.369485 2.178140 0.000000 9.289377 6.034943 4.307858 7.872350 3.560751 2.323979 1.358535 1.385896 0.000000 2.389638 3.664481 5.082773 1.414717 5.155619 7.373422 7.420213 8.574930 8.653018 0.000000 1.411059 4.170837 4.194810 2.432746 4.891843 7.253548 6.859582 8.318658 8.171441 1.420650 0.000000 3.766879 2.442844 2.417939 2.454750 2.441007 4.803204 4.566058 5.876735 5.822733 2.858966 2.452401 0.000000 4.292535 1.288367 3.725775 1.464130 2.852389 4.895390 5.308505 6.153976 6.412259 2.531692 2.886255 1.438336 0.000000 2.483161 3.698218 2.795252 2.801095 3.713748 6.100841 5.502497 7.074094 6.831788 2.449705 1.400009 1.411489 2.482205 0.000000 2.811402 4.795025 6.490344 2.444129 6.549286 8.708244 8.846744 9.943652 10.068638 1.431254 2.511595 4.289314 3.815527 3.780648 0.000000 4.828356 2.682199 6.116206 1.398769 5.159896 6.852356 7.657093 8.197467 8.663493 2.440962 3.721039 3.719325 2.434801 4.199539 2.802125 0.000000 4.200792 4.963583 7.463898 2.819570 7.131341 9.090376 9.553565 10.395911 10.691811 2.455879 3.773379 5.115936 4.281662 4.904792 1.390699 2.436731 0.000000 5.050062 4.063087 7.294507 2.422936 6.515549 8.231674 9.006232 9.578641 10.036029 2.830712 4.250004 4.876626 3.724857 5.071151 2.439523 1.381752 1.435652 0.000000 4.962836 3.036949 1.263934 3.875044 1.400947 3.719163 3.084693 4.603035 4.379810 4.363911 3.792808 1.508316 2.583631 2.481382 5.795037 5.015259 6.607144 6.266247 0.000000 1.426658 6.515389 5.209826 4.843585 6.685869 9.057635 8.135698 9.929151 9.491721 3.632759 2.467679 4.437456 5.235852 3.054328 4.065638 6.048863 5.444913 6.314998 5.364690 0.000000 2.497766 6.515442 4.919740 5.122748 6.449251 8.740933 7.728011 9.542065 9.055625 4.119387 2.985972 4.424904 5.309027 3.205925 4.715881 6.347636 6.021059 6.742311 5.158163 1.412774 0.000000 2.395897 7.774242 6.184442 6.055337 7.846564 10.205989 9.133564 11.016558 10.488461 4.778524 3.667245 5.649869 6.488292 4.238989 5.002161 7.219319 6.361497 7.368786 6.487296 1.410898 2.463525 0.000000 3.764037 7.795998 5.691650 6.519957 7.453333 9.652419 8.401791 10.321361 9.693544 5.529752 4.381504 5.643658 6.625701 4.465493 6.055490 7.739976 7.349175 8.115805 6.152805 2.431069 1.413240 2.828444 0.000000 3.698866 8.868612 6.811367 7.270436 8.685157 10.990420 9.705495 11.692020 11.038747 6.033103 4.869166 6.643211 7.597872 5.253852 6.277929 8.463750 7.626533 8.637957 7.298632 2.432853 2.834968 1.411568 2.445157 0.000000 7.441279 3.841535 2.959644 5.680298 1.384192 1.377834 1.403647 2.114136 2.211525 6.537219 6.211270 3.779525 4.216708 4.960313 7.933347 6.453281 8.498231 7.824875 2.494622 7.841445 7.515518 8.949978 8.383563 9.684790 0.000000 4.236565 8.883566 6.595948 7.474851 8.514108 10.740875 9.371430 11.373170 10.671304 6.352355 5.161993 6.645498 7.662481 5.351974 6.732557 8.697190 8.065046 8.973207 7.156200 2.813541 2.456960 2.452988 1.413762 1.415052 9.431170 0.000000 2.779568 4.576089 2.381068 3.896117 3.986787 6.316947 5.308242 7.119973 6.666017 3.453871 2.185445 2.141512 3.449206 1.095663 4.690931 5.294153 5.899874 6.150491 2.601549 2.883738 2.924270 3.902119 3.961283 4.728251 5.048572 4.756999 0.000000 2.429125 5.758034 6.898053 3.414639 7.277776 9.525344 9.455108 10.711383 10.726033 2.155619 2.713736 4.903639 4.681380 4.106188 1.091748 3.892996 2.178928 3.448980 6.371537 3.553668 4.367290 4.283714 5.603917 5.537684 8.652069 6.105367 4.840222 0.000000 5.743944 2.193643 6.204604 2.090916 4.846008 6.225043 7.325284 7.591655 8.206750 3.382603 4.523604 3.937649 2.508489 4.729679 3.890289 1.092039 3.462613 2.199958 5.003519 6.918854 7.118266 8.128741 8.491757 9.348584 6.027203 9.514788 5.795505 4.979640 0.000000 4.855858 6.024938 8.511195 3.913284 8.225041 10.168560 10.645151 11.480465 11.785481 3.449657 4.668653 6.188042 5.374969 5.888533 2.161504 3.425921 1.093753 2.199526 7.685630 6.035143 6.671135 6.807945 7.928466 8.040373 9.591297 8.545219 6.838951 2.528176 4.379652 0.000000 6.122564 4.668509 8.237678 3.403669 7.252589 8.765160 9.751757 10.130370 10.703066 3.922990 5.341747 5.827156 4.572403 6.126937 3.436183 2.137627 2.209102 1.092509 7.152179 7.384925 7.796720 8.417230 9.156562 9.684661 8.504066 10.021198 7.213381 4.369312 2.542151 2.552236 0.000000 6.230379 1.754923 3.245171 3.766263 1.046616 2.565107 3.403486 3.849621 4.282459 4.830418 4.862516 2.497304 2.331345 3.900765 6.146301 4.394730 6.546337 5.773979 2.074719 6.918877 6.753371 8.136450 7.870783 9.079206 2.087144 8.965819 4.427805 6.985956 3.941072 7.631398 6.421132 0.000000 2.770159 5.729157 4.473487 4.504108 5.736498 7.979571 7.128997 8.823229 8.428891 3.711858 2.742925 3.801216 4.595733 2.815516 4.460902 5.701250 5.663568 6.204524 4.547687 2.187681 1.094270 3.456375 2.180720 3.929213 6.817287 3.448021 2.750824 4.345071 6.388489 6.402678 7.234271 5.980181 0.000000 2.575084 8.008846 6.673030 6.191864 8.232598 10.591628 9.606154 11.439714 10.956789 4.883778 3.911261 5.993465 6.731254 4.610827 4.954249 7.278461 6.260750 7.328722 6.905121 2.166456 3.443912 1.093998 3.922147 2.193944 9.367463 3.454455 4.375565 4.170332 8.219095 6.628731 8.346226 8.466758 4.346076 0.000000 4.658888 8.070222 5.863335 7.000656 7.579525 9.649857 8.357594 10.246593 9.590154 6.150399 5.067966 6.005571 6.987862 4.996090 6.740390 8.194503 7.968541 8.635691 6.360840 3.422468 2.169289 3.923715 1.095280 3.439787 8.408540 2.180007 4.487340 6.381462 8.869203 8.573253 9.648588 8.032596 2.499359 5.017362 0.000000 4.565332 9.844119 7.697394 8.210678 9.632162 11.924962 10.573167 12.594016 11.896355 6.941322 5.805653 7.608886 8.568170 6.211112 7.093958 9.381486 8.420322 9.494547 8.237044 3.424817 3.930221 2.170854 3.439644 1.095259 10.605791 2.181281 5.654606 6.278975 10.288340 8.758001 10.526533 10.046322 5.024468 2.525516 4.348200 0.000000 5.331079 9.866781 7.354932 8.529692 9.355318 11.512165 10.021620 12.062288 11.283093 7.429529 6.238245 7.611167 8.668631 6.357139 7.799287 9.752657 9.117132 10.031227 8.010414 3.908324 3.447336 3.444757 2.179894 2.181951 10.189899 1.094796 5.696114 7.153218 10.554630 9.569629 11.071540 9.862239 4.350305 4.362966 2.513210 2.516067 0.000000 10.531227 6.241836 5.916701 8.427666 4.381365 2.099113 3.153645 1.018930 2.117331 9.460595 9.272498 6.822370 6.993547 8.053959 10.804606 8.913776 11.181795 10.287521 5.594435 10.931656 10.537168 12.028730 11.315325 12.709622 3.099847 12.380444 8.129749 11.608574 8.226428 12.256360 10.766935 4.664021 9.796317 12.443631 11.215392 13.612913 13.060979 0.000000 0.2643570 0.1194010 0.0848082 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= 269 270 270 270 270 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 13092 LenP2D= 40889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.75D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1207.11747565508 -1206.25952796135 0.857947693730 -1207.06222474346 -0.802696782113 -1207.38783740233 -0.325612658867 -1207.54142726314 -0.153589860813 -1207.55775936727 -0.016332104129 -1207.56684846857 -0.009089101297 -1207.56842785267 -0.001579384101 -1207.56879246994 -0.000364617269 -1207.56891053943 -0.000118069493 -1207.56892555295 -0.000015013518 -1207.56893644641 -0.000010893463 -1207.56891776564 0.000018680772 -1207.56891785346 -0.000000087827 -1207.56891800771 -0.000000154250 -1207.56891830117 -0.000000293458 -1207.56891832208 -0.000000020905 -1207.56891832526 -0.000000003180 -1207.56891832541 -0.000000000153 -1207.56891832551 -0.000000000102 -1207.56891832556 -0.000000000046 -1207.56891833 21 1.204154484593e+03 -7.126719018346e+03 2.560716380793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35056058e+00 2.14355821e+00 -3.56794786e-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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010625335 0.027264567 -0.036268599 -0.040786419 0.052014396 0.023840519 -0.004186903 -0.044530178 0.003748841 0.019280840 0.013540621 -0.001771139 -0.035563762 -0.005513189 -0.010165270 -0.013302006 0.036209922 -0.006672323 0.010838502 -0.035567046 0.006209226 -0.054375339 0.010768131 -0.003765518 -0.020362708 -0.033060200 0.005283852 0.030397385 0.035059379 0.000878087 -0.039193601 -0.052429296 -0.000822616 -0.006883637 0.047223581 0.010616903 0.011027300 -0.067315166 -0.022159220 0.056133674 -0.004503375 -0.018770557 -0.007729112 -0.035034478 -0.007096251 -0.036454268 0.004130956 0.011336333 0.001227641 0.034896490 0.009509588 0.027682663 0.014733787 -0.004099007 -0.007530296 0.033489711 0.003498195 0.006681487 -0.019124932 0.015494105 0.001483852 0.005106581 0.016622320 0.000995998 -0.003166110 -0.017365317 0.001233856 0.000611957 0.007702520 0.003446186 -0.006276294 -0.003444394 0.086712073 0.007612777 0.001764491 0.004836214 -0.012357510 0.008066074 -0.001409984 -0.006562690 0.001019704 -0.000342264 -0.009216593 -0.002802459 -0.008439559 -0.004871782 0.001092233 0.006722248 0.003071638 -0.000997064 -0.004290139 0.005340430 0.002690425 0.007191403 0.008269141 0.006995937 -0.003308590 0.006543898 -0.000106538 -0.001773170 0.002304751 -0.005748941 0.000253770 0.000956206 0.006101392 0.001053443 -0.004913475 -0.003595766 0.001701497 -0.005186849 0.003347987 -0.003593608 0.000480240 -0.000167752 0.086712073 0.021443339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1207.62836209677 -1207.62851677107 -0.000154674306 -1207.62851734507 -0.000000574003 -1207.62851773534 -0.000000390270 -1207.62844909801 0.000068637338 -1207.62844438562 0.000004712386 -1207.62845012040 -0.000005734779 -1207.62845003585 0.000000084553 -1207.62845015693 -0.000000121085 -1207.62845016671 -0.000000009781 -1207.62845016744 -0.000000000728 -1207.62845016754 -0.000000000102 -1207.62845016751 0.000000000030 -1207.62845017 13 1.202174990738e+03 -7.022201035325e+03 2.509702946298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823814 -18.760895 -18.736287 -14.113953 -14.111053 -14.077606 -14.054564 -14.038068 -14.034505 -10.027939 -10.012465 -10.002798 -10.000192 -9.994514 -9.983129 -9.982785 -9.957821 -9.953586 -9.953523 -9.943004 -9.941600 -9.921473 -9.921063 -9.920888 -9.918907 -9.915082 -1.054073 -1.004916 -0.983938 -0.952373 -0.926600 -0.877697 -0.871722 -0.801785 -0.792276 -0.790784 -0.778008 -0.741196 -0.706055 -0.691389 -0.676413 -0.649118 -0.632362 -0.629647 -0.610727 -0.602715 -0.569139 -0.560873 -0.545856 -0.524734 -0.514949 -0.504610 -0.488213 -0.485704 -0.480654 -0.458170 -0.453334 -0.446799 -0.440509 -0.439927 -0.429288 -0.426081 -0.410407 -0.406056 -0.390865 -0.384677 -0.382198 -0.372123 -0.367095 -0.362924 -0.353935 -0.349053 -0.346526 -0.333535 -0.324321 -0.323358 -0.311230 -0.306195 -0.297842 -0.289074 -0.286176 -0.265936 -0.263411 -0.245322 -0.240815 -0.240102 -0.224455 -0.212962 -0.204851 -0.193149 -0.118476 -0.101349 -0.075579 -0.053830 -0.051282 -0.046200 -0.027082 0.010725 0.037095 0.042000 0.044228 0.063466 0.082621 0.084636 0.091823 0.094464 0.099520 0.105796 0.116115 0.119653 0.124036 0.130190 0.130948 0.135089 0.138750 0.144948 0.152757 0.157303 0.162571 0.169550 0.175591 0.183102 0.184318 0.198961 0.204182 0.210680 0.212860 0.215315 0.220738 0.229373 0.242985 0.246581 0.250485 0.259828 0.263005 0.265999 0.270286 0.277178 0.282752 0.288263 0.293747 0.299007 0.306471 0.310133 0.317304 0.320365 0.321795 0.324996 0.328989 0.334242 0.339263 0.349215 0.353837 0.356157 0.358972 0.359588 0.365129 0.367689 0.371992 0.381196 0.386137 0.393163 0.398415 0.408207 0.412471 0.415598 0.418616 0.422701 0.425433 0.433049 0.438524 0.441739 0.447473 0.453416 0.459701 0.472098 0.478058 0.480863 0.489825 0.491860 0.493553 0.498597 0.513090 0.524951 0.535642 0.549220 0.554996 0.566455 0.574003 0.576387 0.579086 0.588822 0.590337 0.594851 0.599650 0.607649 0.610267 0.627176 0.635003 0.640164 0.646940 0.664245 0.673705 0.688838 0.700133 0.715445 0.736556 0.748625 0.770462 0.779656 0.795496 0.799345 0.813710 0.835281 0.846682 0.851663 0.865891 0.890279 0.894879 0.900246 0.913778 0.917208 0.932113 0.942841 0.953425 0.958717 0.985595 0.996215 1.015880 1.019408 1.031295 1.050209 1.057983 1.068465 1.099285 1.111367 1.114512 1.135309 1.155266 1.161467 1.178694 1.202408 1.231487 1.245493 1.251891 1.293121 1.302546 1.329628 1.340353 1.380227 1.403003 1.419421 1.454613 1.467199 1.487502 1.695138 1.732945 1.810774 22.243548 22.282128 22.402355 22.424109 22.470482 22.491141 22.507339 22.543462 22.578222 22.592797 22.615939 22.621952 22.650600 22.681773 22.714828 22.755048 22.757945 31.300436 31.407507 31.448539 31.462026 31.489355 31.516328 41.544409 41.570116 41.571003 29.115563 29.117572 29.117107 22.044908 22.044219 22.048167 22.047310 22.043566 22.046108 15.955383 15.956827 15.954979 15.953670 15.954652 15.954848 15.957218 15.955470 15.954919 15.953871 15.952370 15.952382 15.954773 15.955874 15.956241 15.954630 15.956194 1.921155 2.519807 2.212418 2.433348 2.278671 2.239011 2.222463 1.633741 1.918454 1.764222 1.716136 1.738707 1.757236 1.622492 1.811294 1.697518 1.968961 1.601481 1.748108 1.748795 1.563557 1.633698 1.781855 1.538249 1.469923 1.463471 1.701173 1.737314 1.541038 1.380185 1.405377 1.210159 1.347366 1.338511 1.612938 1.632239 1.593284 1.312747 1.217150 1.323231 1.769324 1.567384 1.609177 1.645738 1.733769 1.526521 2.006111 1.362499 1.416437 2.002719 1.649283 1.504550 1.668796 1.562639 1.762643 1.444478 2.025802 2.326649 2.040349 1.366958 1.548854 2.021173 2.461396 1.847944 1.636543 1.529553 2.305160 2.005858 1.500006 1.606552 1.884045 2.034262 2.442009 2.054551 1.728626 1.708685 1.692448 1.884293 1.653906 1.741148 1.931058 1.915186 1.653766 2.180802 1.221596 1.561791 1.521968 1.891820 1.488600 1.302020 2.005461 2.096955 1.790274 2.347234 1.989707 1.831140 1.597110 1.799198 1.629766 1.713502 1.273398 1.269181 1.395052 1.638409 2.060731 1.321619 1.277271 1.568742 1.629867 1.591898 1.568652 1.289154 1.569619 1.564839 1.870616 2.452385 1.539982 1.399719 2.042869 1.845917 1.455969 1.642883 1.750537 1.784360 2.030536 1.553902 1.798214 2.134956 1.563540 1.858121 1.593267 1.670819 1.751333 1.956433 1.920013 2.123736 1.745322 1.716927 2.405828 1.914987 2.030367 2.350581 2.454020 2.077998 2.114565 2.240690 1.874323 2.134323 2.172897 2.070405 1.779457 2.672604 2.075241 2.707029 2.279077 1.902636 2.540463 1.950791 2.207542 2.075847 2.410904 2.678568 1.849280 1.925215 2.635639 2.278057 1.955784 2.141353 2.201042 3.107410 3.164941 2.097947 1.865300 2.102680 2.113546 2.399880 2.202802 2.277604 2.914115 2.178209 2.354894 2.285666 2.285836 2.412251 2.581142 2.663094 2.523670 2.719506 2.746538 2.840310 2.681198 2.761263 2.859993 2.609405 2.788911 2.805237 2.870685 2.785688 2.922792 2.776447 2.828954 2.861377 2.772326 2.888202 2.939823 2.875794 2.917461 2.903539 2.936783 2.927682 2.762214 3.091546 2.725371 2.917291 2.834601 3.165238 3.168207 2.859234 2.964621 3.756487 2.842267 2.984805 3.849825 3.617295 3.249595 3.512212 3.955904 3.232623 3.160189 5.134672 5.230391 5.518560 57.407363 57.407800 57.403820 57.402294 57.408431 57.402694 57.405663 57.406082 57.401621 57.403807 57.394965 57.397755 57.395954 57.397086 57.388766 57.383705 57.389852 80.110186 80.069759 80.072041 80.059453 80.062979 80.060680 105.843880 105.839771 105.842198 1.202174990738D+03 PT7264.300S 2017-05-31T06:26:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.292255 -0.262454 -0.185187 -0.207041 -0.375755 -0.037096 -0.064959 -0.346984 -0.014577 0.260713 0.153284 0.034087 0.034655 -0.342397 -0.302284 -0.146168 -0.221758 -0.239158 0.150394 0.347633 -0.350779 -0.383534 -0.215045 -0.191981 0.116852 -0.246098 0.304137 0.285582 0.293979 0.254999 0.243294 0.367652 0.251679 0.259702 0.235183 0.236696 0.236107 0.358883 0.00000 -14.07761 -14.05456 -14.03807 -14.03451 -10.02794 -10.01246 -10.00280 -10.00019 -9.99451 -9.98313 -9.98279 -9.95782 -9.95359 -9.95352 -9.94300 -9.94160 -9.92147 -9.92106 -9.92089 -9.91891 -9.91508 -1.05407 -1.00492 -0.98394 -0.95237 -0.92660 -0.87770 -0.87172 -0.80179 -0.79228 -0.79078 -0.77801 -0.74120 -0.70606 -0.69139 -0.67641 -0.64912 -0.63236 -0.62965 -0.61073 -0.60271 -0.56914 -0.56087 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85943 0.93623 0.91592 1.09987 1.09500 1.25745 0.30456 0.28689 0.44218 1.13247 0.85925 0.96080 0.89447 1.08702 1.20780 1.09412 0.29189 0.40174 0.42235 1.13254 0.85915 0.97650 0.86196 1.31504 1.03478 1.02170 0.44358 0.20910 0.37253 1.15928 0.83091 0.83602 0.74002 0.99164 0.99939 1.07545 0.10528 0.12668 0.40030 1.15911 0.83112 0.82577 0.72571 0.95061 1.04337 1.14330 0.07472 0.19727 0.45175 1.16006 0.82997 0.91255 0.81127 0.83563 1.06541 0.92351 -0.01055 0.24613 0.29677 1.16015 0.82982 0.92637 0.80536 0.88885 1.04325 0.87793 0.05657 0.21553 0.28553 1.15942 0.83086 0.86546 0.68720 1.00121 0.91131 1.11943 0.21233 0.15302 0.41301 1.16042 0.82962 0.94809 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0.87344 0.21610 0.13215 0.11270 1.17435 0.81411 0.75067 0.55016 0.83655 0.88427 0.90664 0.17455 0.09676 0.20321 1.17443 0.81414 0.75723 0.52790 0.82285 0.87168 0.90454 0.12504 0.05051 0.15502 1.17443 0.81417 0.75807 0.51692 0.83386 0.87884 0.88771 0.19988 0.07595 0.05353 1.17436 0.81429 0.79462 0.24624 0.86639 0.84924 0.85169 -0.07878 0.13630 0.20832 1.17440 0.81419 0.75442 0.53146 0.82817 0.89969 0.87978 0.14969 0.16782 0.04765 0.50059 0.17637 0.50803 0.20578 0.50123 0.18805 0.51293 0.23535 0.51107 0.24622 0.45566 0.14292 0.51264 0.22431 0.51155 0.23002 0.51487 0.25189 0.51525 0.25234 0.51498 0.25133 0.48405 0.15967 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 O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.329774 -0.351926 -0.226857 -0.264972 -0.402739 -0.070744 -0.089364 -0.353250 -0.012980 0.224426 0.223473 0.037483 0.149378 -0.353405 -0.293425 -0.145784 -0.201616 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0.000110185 0.000072388 0.000073425 -0.000011492 0.000004897 -0.000001999 0.000055636 -0.000050652 -0.000052660 -0.000035793 -0.000024465 -0.000089505 -0.000058959 0.000060631 0.000016362 -0.000085765 0.000027222 -0.000032786 0.000058328 0.000015793 0.000047437 0.000029226 0.000048887 -0.000256125 0.000072339 -0.000051799 0.000000718 -0.000011620 -0.000003099 -0.000005821 0.000016883 -0.000010846 -0.000040328 -0.000054218 -0.000012436 0.000028911 -0.000012992 -0.000001685 -0.000019937 0.000061723 0.000017732 0.000007776 -0.000023770 -0.000044437 0.000011740 -0.000113906 0.000067493 -0.000014457 0.000023429 -0.000001391 -0.000019913 0.000032589 -0.000027052 -0.000008723 0.000009444 0.000007325 0.000018148 -0.000014471 0.000002880 0.000027811 0.000045956 -0.000001423 0.000017538 -0.000020932 -0.000011631 0.000023894 -0.000011868 -0.000015048 -0.000000265 -0.000012845 0.000002199 0.000002728 0.000007612 0.000007716 0.000007916 0.000012716 0.000004721 0.000002505 0.000005538 -0.000001735 -0.000027757 -0.000108635 -0.000017840 -0.000008971 0.000012163 0.000004875 0.000008886 0.000001781 -0.000007597 -0.000001871 -0.000006348 0.000005951 0.000007963 0.000001228 -0.000010182 0.000000161 -0.000008917 0.000003556 -0.000006181 -0.000010493 -0.000010993 336.2202999999998 AuxInfo=1/0/N:26,23,24,17,18,21,22,15,16,14,20,12,10,11,19,13,25,5,6,7,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.2,24.1,25.1/rA:38OO1O1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s4;s1s10;;s2s4s12;s11s12;s10;s4;s15;s16s17;s3s5s12;s1;s20;s20;s21;s22;s5s6s7;s23s24;s14;s15;s16;s17;s18;s5;s21;s22;s23;s24;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000065871 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H12N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.2202999999998 0 1 AuxInfo=1/0/N:26,23,24,17,18,21,22,15,16,14,20,12,10,11,19,13,25,5,6,7,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.2,24.1,25.1/rA:38OO1O1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s4;s1s10;;s2s4s12;s11s12;s10;s4;s15;s16s17;s3s5s12;s1;s20;s20;s21;s22;s5s6s7;s23s24;s14;s15;s16;s17;s18;s5;s21;s22;s23;s24;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4618.inp" -scrdir="/scratch/" chk=000065871-Freq.chk nprocshared=8 mem=31GB #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 000065871 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000259 0.000063 0.092294 0.027920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.166308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2102.6946806525 284 672 284 90 90 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 38 38 38 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 0 336.2202999999998 AuxInfo=1/0/N:26,23,24,17,18,21,22,15,16,14,20,12,10,11,19,13,25,5,6,7,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.2,24.1,25.1/rA:38OO1O1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s4;s1s10;;s2s4s12;s11s12;s10;s4;s15;s16s17;s3s5s12;s1;s20;s20;s21;s22;s5s6s7;s23s24;s14;s15;s16;s17;s18;s5;s21;s22;s23;s24;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.574269 0.000000 5.107234 4.296045 0.000000 3.685346 2.352882 4.872180 0.000000 6.172384 2.661141 2.362411 4.311784 0.000000 8.554509 4.171369 4.326134 6.328927 2.387220 0.000000 7.947157 5.131888 2.950728 6.745380 2.499804 2.318742 0.000000 9.555081 5.515571 4.897822 7.607355 3.443110 1.369484 2.178140 0.000000 9.289377 6.034942 4.307858 7.872350 3.560751 2.323979 1.358535 1.385895 0.000000 2.389638 3.664481 5.082773 1.414717 5.155619 7.373423 7.420213 8.574930 8.653018 0.000000 1.411059 4.170836 4.194809 2.432745 4.891843 7.253548 6.859582 8.318657 8.171440 1.420650 0.000000 3.766878 2.442844 2.417939 2.454750 2.441007 4.803205 4.566058 5.876734 5.822733 2.858966 2.452400 0.000000 4.292535 1.288367 3.725775 1.464129 2.852388 4.895390 5.308505 6.153976 6.412258 2.531692 2.886254 1.438336 0.000000 2.483161 3.698218 2.795251 2.801095 3.713748 6.100841 5.502497 7.074094 6.831787 2.449705 1.400009 1.411489 2.482205 0.000000 2.811401 4.795025 6.490344 2.444129 6.549286 8.708244 8.846744 9.943652 10.068637 1.431254 2.511594 4.289314 3.815527 3.780648 0.000000 4.828355 2.682200 6.116206 1.398770 5.159896 6.852356 7.657094 8.197467 8.663493 2.440962 3.721038 3.719325 2.434801 4.199539 2.802125 0.000000 4.200792 4.963584 7.463898 2.819570 7.131341 9.090376 9.553565 10.395912 10.691810 2.455879 3.773379 5.115937 4.281663 4.904792 1.390699 2.436731 0.000000 5.050062 4.063088 7.294507 2.422937 6.515549 8.231674 9.006232 9.578641 10.036028 2.830712 4.250004 4.876627 3.724857 5.071151 2.439522 1.381752 1.435652 0.000000 4.962835 3.036948 1.263934 3.875043 1.400947 3.719164 3.084693 4.603035 4.379810 4.363910 3.792807 1.508315 2.583631 2.481382 5.795036 5.015258 6.607144 6.266247 0.000000 1.426658 6.515389 5.209825 4.843584 6.685868 9.057635 8.135697 9.929150 9.491720 3.632759 2.467679 4.437456 5.235852 3.054328 4.065638 6.048862 5.444913 6.314998 5.364689 0.000000 2.497766 6.515441 4.919739 5.122747 6.449250 8.740933 7.728010 9.542064 9.055624 4.119386 2.985972 4.424903 5.309026 3.205925 4.715881 6.347635 6.021058 6.742311 5.158162 1.412774 0.000000 2.395898 7.774242 6.184441 6.055336 7.846563 10.205989 9.133564 11.016558 10.488461 4.778523 3.667246 5.649869 6.488292 4.238989 5.002161 7.219318 6.361497 7.368786 6.487295 1.410899 2.463525 0.000000 3.764037 7.795998 5.691650 6.519957 7.453332 9.652419 8.401790 10.321361 9.693543 5.529752 4.381504 5.643658 6.625701 4.465493 6.055490 7.739976 7.349175 8.115806 6.152805 2.431070 1.413241 2.828444 0.000000 3.698866 8.868613 6.811367 7.270437 8.685157 10.990421 9.705495 11.692020 11.038747 6.033102 4.869167 6.643212 7.597872 5.253852 6.277929 8.463750 7.626533 8.637957 7.298632 2.432853 2.834969 1.411568 2.445157 0.000000 7.441279 3.841535 2.959644 5.680298 1.384193 1.377834 1.403647 2.114136 2.211525 6.537219 6.211269 3.779525 4.216708 4.960313 7.933346 6.453281 8.498232 7.824875 2.494623 7.841444 7.515517 8.949978 8.383563 9.684790 0.000000 4.236566 8.883566 6.595948 7.474851 8.514108 10.740876 9.371430 11.373170 10.671304 6.352355 5.161993 6.645498 7.662481 5.351975 6.732557 8.697190 8.065046 8.973207 7.156200 2.813541 2.456960 2.452988 1.413762 1.415052 9.431170 0.000000 2.779567 4.576088 2.381067 3.896116 3.986787 6.316947 5.308242 7.119972 6.666016 3.453870 2.185445 2.141512 3.449206 1.095663 4.690931 5.294153 5.899874 6.150491 2.601548 2.883738 2.924270 3.902120 3.961283 4.728251 5.048571 4.756999 0.000000 2.429125 5.758034 6.898052 3.414638 7.277776 9.525344 9.455108 10.711382 10.726033 2.155619 2.713737 4.903639 4.681380 4.106188 1.091748 3.892996 2.178928 3.448980 6.371536 3.553668 4.367290 4.283714 5.603918 5.537685 8.652069 6.105367 4.840222 0.000000 5.743944 2.193644 6.204604 2.090916 4.846008 6.225044 7.325284 7.591655 8.206750 3.382604 4.523604 3.937650 2.508490 4.729679 3.890288 1.092040 3.462614 2.199958 5.003519 6.918853 7.118266 8.128741 8.491757 9.348585 6.027203 9.514788 5.795504 4.979640 0.000000 4.855858 6.024939 8.511194 3.913285 8.225041 10.168560 10.645151 11.480465 11.785481 3.449658 4.668653 6.188042 5.374969 5.888533 2.161504 3.425921 1.093753 2.199526 7.685630 6.035143 6.671135 6.807945 7.928466 8.040373 9.591297 8.545220 6.838951 2.528175 4.379652 0.000000 6.122564 4.668510 8.237677 3.403669 7.252589 8.765160 9.751757 10.130369 10.703066 3.922990 5.341747 5.827156 4.572403 6.126937 3.436183 2.137627 2.209103 1.092509 7.152178 7.384925 7.796720 8.417230 9.156562 9.684662 8.504066 10.021198 7.213381 4.369312 2.542151 2.552237 0.000000 6.230379 1.754922 3.245171 3.766263 1.046616 2.565107 3.403487 3.849621 4.282458 4.830418 4.862515 2.497303 2.331345 3.900765 6.146301 4.394730 6.546337 5.773979 2.074719 6.918877 6.753371 8.136449 7.870783 9.079206 2.087145 8.965819 4.427805 6.985956 3.941072 7.631398 6.421132 0.000000 2.770159 5.729157 4.473487 4.504108 5.736498 7.979572 7.128997 8.823229 8.428891 3.711858 2.742925 3.801216 4.595733 2.815517 4.460902 5.701250 5.663568 6.204525 4.547687 2.187681 1.094270 3.456375 2.180720 3.929214 6.817287 3.448022 2.750824 4.345071 6.388490 6.402678 7.234271 5.980181 0.000000 2.575084 8.008846 6.673029 6.191864 8.232597 10.591629 9.606154 11.439713 10.956789 4.883778 3.911262 5.993465 6.731253 4.610827 4.954249 7.278460 6.260750 7.328722 6.905121 2.166456 3.443912 1.093998 3.922147 2.193944 9.367463 3.454456 4.375565 4.170332 8.219095 6.628730 8.346226 8.466757 4.346076 0.000000 4.658888 8.070221 5.863335 7.000655 7.579524 9.649857 8.357594 10.246592 9.590153 6.150399 5.067966 6.005571 6.987861 4.996089 6.740390 8.194502 7.968540 8.635691 6.360840 3.422468 2.169289 3.923715 1.095280 3.439788 8.408540 2.180007 4.487340 6.381461 8.869203 8.573253 9.648587 8.032595 2.499359 5.017363 0.000000 4.565333 9.844119 7.697394 8.210677 9.632162 11.924962 10.573167 12.594016 11.896355 6.941322 5.805653 7.608886 8.568169 6.211112 7.093958 9.381486 8.420322 9.494547 8.237043 3.424817 3.930221 2.170854 3.439644 1.095259 10.605791 2.181281 5.654606 6.278975 10.288340 8.758001 10.526533 10.046322 5.024468 2.525516 4.348201 0.000000 5.331079 9.866781 7.354931 8.529691 9.355317 11.512165 10.021619 12.062287 11.283092 7.429528 6.238245 7.611167 8.668631 6.357138 7.799287 9.752657 9.117131 10.031227 8.010413 3.908324 3.447336 3.444757 2.179894 2.181951 10.189898 1.094795 5.696114 7.153218 10.554630 9.569628 11.071540 9.862238 4.350304 4.362966 2.513211 2.516067 0.000000 10.531227 6.241835 5.916702 8.427666 4.381365 2.099113 3.153645 1.018931 2.117331 9.460595 9.272498 6.822370 6.993547 8.053960 10.804606 8.913777 11.181796 10.287522 5.594436 10.931656 10.537167 12.028730 11.315325 12.709622 3.099847 12.380444 8.129749 11.608574 8.226428 12.256360 10.766935 4.664021 9.796318 12.443631 11.215391 13.612913 13.060979 0.000000 C17H12N6O3 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 0 336.2202999999998 AuxInfo=1/0/N:26,23,24,17,18,21,22,15,16,14,20,12,10,11,19,13,25,5,6,7,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.2,24.1,25.1/rA:38OO1O1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s4;s1s10;;s2s4s12;s11s12;s10;s4;s15;s16s17;s3s5s12;s1;s20;s20;s21;s22;s5s6s7;s23s24;s14;s15;s16;s17;s18;s5;s21;s22;s23;s24;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2643570 0.1194010 0.0848082 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= 16290 NPrTT= 85660 LenC2= 13092 LenP2D= 40889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.75D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1207.19980349335 -1207.16294818253 0.036855310826 -1207.17375545662 -0.010807274090 -1204.90969490145 2.264060555170 -1207.50604499613 -2.596350094681 -1207.34749725275 0.158547743375 -1207.52449816371 -0.177000910960 -1207.62352189118 -0.099023727468 -1207.62691154684 -0.003389655654 -1207.62808278137 -0.001171234533 -1207.62837595843 -0.000293177060 -1207.62843515288 -0.000059194453 -1207.62844198222 -0.000006829343 -1207.62842288379 0.000019098437 -1207.62841899238 0.000003891405 -1207.62842393664 -0.000004944256 -1207.62842391964 0.000000016995 -1207.62842399081 -0.000000071165 -1207.62842399649 -0.000000005677 -1207.62842399688 -0.000000000395 -1207.62842399689 -0.000000000012 -1207.62842399692 -0.000000000032 -1207.62842400 22 1.202175148697e+03 -7.022201389520e+03 2.509703136174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770139. IVT= 265034 IEndB= 265034 NGot= 4160749568 MDV= 3341553850 LenX= 3341553850 LenY= 3341472753 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= 40470 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516628. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.27D+03 2.60D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 5.24D+02 4.41D+00. 114 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.15D+00 1.37D-01. 114 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.21D-03 4.15D-03. 102 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.09D-06 1.12D-04. 28 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.02D-10 1.01D-06. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.11D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 589 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.380 8.825 326.405 -19.269 6.683 122.717 673.991 0.306 747.600 -67.025 37.079 231.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3132S 2017-05-31T06:35:16.000+02:00 -18.82383 -18.76089 -18.73629 -14.11396 -14.11105 -14.07760 -14.05456 -14.03806 -14.03450 -10.02793 -10.01246 -10.00279 -10.00020 -9.99452 -9.98313 -9.98278 -9.95782 -9.95358 -9.95352 -9.94300 -9.94160 -9.92147 -9.92106 -9.92088 -9.91890 -9.91507 -1.05407 -1.00492 -0.98394 -0.95237 -0.92660 -0.87769 -0.87172 -0.80178 -0.79227 -0.79078 -0.77800 -0.74119 -0.70606 -0.69139 -0.67642 -0.64912 -0.63236 -0.62965 -0.61073 -0.60271 -0.56914 -0.56087 -0.54585 -0.52473 -0.51495 -0.50461 -0.48821 -0.48570 -0.48065 -0.45816 -0.45333 -0.44680 -0.44050 -0.43993 -0.42929 -0.42608 -0.41041 -0.40606 -0.39087 -0.38468 -0.38220 -0.37212 -0.36710 -0.36293 -0.35394 -0.34905 -0.34653 -0.33354 -0.32432 -0.32335 -0.31123 -0.30619 -0.29784 -0.28907 -0.28618 -0.26593 -0.26341 -0.24532 -0.24081 -0.24010 -0.22446 -0.21296 -0.20486 -0.19315 -0.11847 -0.10135 -0.07558 -0.05383 -0.05128 -0.04621 -0.02708 0.01073 0.03709 0.04200 0.04423 0.06347 0.08263 0.08464 0.09183 0.09447 0.09952 0.10580 0.11612 0.11966 0.12403 0.13020 0.13095 0.13509 0.13875 0.14496 0.15277 0.15731 0.16260 0.16955 0.17559 0.18311 0.18432 0.19900 0.20419 0.21068 0.21288 0.21531 0.22077 0.22938 0.24299 0.24658 0.25052 0.25984 0.26299 0.26601 0.27028 0.27720 0.28276 0.28831 0.29375 0.29900 0.30647 0.31014 0.31729 0.32039 0.32179 0.32500 0.32899 0.33423 0.33926 0.34922 0.35384 0.35616 0.35897 0.35959 0.36516 0.36771 0.37202 0.38122 0.38621 0.39318 0.39842 0.40821 0.41247 0.41562 0.41861 0.42270 0.42543 0.43306 0.43854 0.44174 0.44747 0.45343 0.45971 0.47209 0.47806 0.48087 0.48983 0.49187 0.49353 0.49858 0.51307 0.52493 0.53565 0.54920 0.55500 0.56645 0.57398 0.57640 0.57909 0.58881 0.59034 0.59485 0.59964 0.60764 0.61025 0.62721 0.63497 0.64019 0.64692 0.66425 0.67373 0.68883 0.70013 0.71541 0.73655 0.74862 0.77043 0.77966 0.79551 0.79933 0.81372 0.83529 0.84668 0.85166 0.86589 0.89030 0.89488 0.90024 0.91379 0.91720 0.93211 0.94287 0.95347 0.95873 0.98561 0.99625 1.01586 1.01941 1.03131 1.05024 1.05802 1.06851 1.09931 1.11139 1.11452 1.13531 1.15527 1.16150 1.17871 1.20242 1.23149 1.24549 1.25190 1.29312 1.30255 1.32963 1.34036 1.38026 1.40305 1.41944 1.45460 1.46719 1.48749 1.69512 1.73295 1.81076 22.24355 22.28213 22.40236 22.42411 22.47048 22.49114 22.50735 22.54347 22.57823 22.59280 22.61594 22.62195 22.65060 22.68177 22.71483 22.75505 22.75794 31.30044 31.40751 31.44854 31.46203 31.48936 31.51633 41.54441 41.57011 41.57100 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 O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.329705 -0.351963 -0.226846 -0.265145 -0.402735 -0.070795 -0.089368 -0.353227 -0.012956 0.224651 0.223327 0.037469 0.149687 -0.353399 -0.293582 -0.145782 -0.201579 -0.217716 0.158040 0.378843 -0.352172 -0.391295 -0.203337 -0.193245 0.137342 -0.247343 0.323039 0.286208 0.310736 0.251710 0.242701 0.401417 0.263043 0.258409 0.233228 0.232367 0.233691 0.356280 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 24 25 26 O O O N N N N N N C C C C C C C C C C C C C C C C C -0.329705 -0.351963 -0.226846 -0.265145 -0.001318 -0.070795 -0.089368 0.003053 -0.012956 0.224651 0.223327 0.037469 0.149687 -0.030359 -0.007374 0.164955 0.050131 0.024985 0.158040 0.378843 -0.089129 -0.132886 0.029891 0.039122 0.137342 -0.013651 0.00000 2.00101888e+00 2.48022490e+00 5.51305506e-01 3.57379701e+02 8.82497074e+00 3.26405312e+02 -1.92687612e+01 6.68347144e+00 1.22717460e+02 -6.9745 -4.1975 -0.0006 -0.0004 -0.0002 5.5526 17.4334 23.8124 28.6533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1587 23.7263 28.6395 35.5613 52.4214 65.2729 78.6837 113.4841 136.8557 170.1163 177.6956 186.9303 213.4382 225.8723 258.2590 312.3711 335.1090 345.7888 369.2483 375.0093 410.4785 412.1427 426.2234 458.3970 476.2918 484.5488 527.1644 552.5215 583.0261 604.4400 608.9780 622.3020 657.3242 662.4542 690.5498 696.7746 708.7078 724.6155 727.9614 735.2336 758.6481 769.6921 781.5330 789.7129 803.2267 828.1652 833.7041 881.6510 905.4276 906.5557 926.8251 932.8657 943.2871 964.8620 973.1543 984.3870 986.3655 990.2502 995.6228 1000.3332 1017.8092 1024.6449 1044.7018 1069.9969 1079.8618 1086.6406 1112.7005 1153.4068 1161.3256 1166.2798 1169.2167 1174.1570 1180.6966 1197.2048 1223.4637 1253.7202 1309.3692 1319.4545 1320.7367 1361.0145 1385.0486 1397.7308 1398.7129 1432.7130 1443.5042 1469.0272 1477.3056 1498.8151 1519.1147 1569.8937 1573.4310 1594.1948 1597.5254 1608.1994 1631.7438 1652.5940 3123.9940 3135.5882 3144.1551 3148.9760 3158.2857 3163.3600 3166.7519 3176.6899 3180.1607 3195.1868 3201.1265 3611.8616 6.9461 9.4289 7.2898 4.2886 5.9592 8.7883 7.1526 5.7957 5.4335 6.1730 7.0970 7.8853 6.6694 5.4532 7.7006 6.1859 8.3571 11.3479 7.7530 7.6206 3.6587 6.2811 3.6031 4.4756 4.0853 6.4448 5.3276 8.7594 4.3122 5.1520 6.3453 6.0371 6.4519 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