Gaussian 09 GINC-KIMIK2026 CBGUSER 000219980 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.1488999999998 0 1 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,9,11,13,15,8,7,4,2,1,3,5,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,21.1/rA:41OOOOOO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s3s9;s4s10;s5s11;s12;s6s7s13;s8;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s14;s14;s14;s1;s2;s3;s4;s5;s7;s8;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3109.inp" -scrdir="/scratch/" chk=000219980.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219980 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 9 30 10 31 11 32 12 33 13 34 15 8 15 35 16 36 10 11 22 12 23 13 24 14 25 15 26 27 28 29 17 18 19 37 20 38 21 39 21 40 41 1.4426 1.0004 1.4358 0.9872 1.4375 0.9847 1.4269 0.9879 1.4246 1.0026 1.2233 1.4132 1.3933 1.0399 1.4572 1.042 1.5396 1.5442 1.1184 1.5549 1.1153 1.5469 1.1182 1.5211 1.1164 1.5386 1.1181 1.1009 1.0993 1.0936 1.4061 1.4056 1.3963 1.0889 1.3964 1.0898 1.3989 1.0901 1.3987 1.0899 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 13 8 8 15 7 7 16 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 5 11 11 15 12 12 12 27 27 28 6 6 7 8 8 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 31 32 33 34 15 35 35 16 36 36 10 11 22 11 22 22 9 12 23 12 23 23 9 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 27 28 29 28 29 29 7 13 13 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 108.6109 109.4549 110.783 110.2019 110.8652 121.6971 113.4153 120.8224 114.8274 109.0727 111.423 103.9615 109.0061 107.4298 116.0694 110.5434 109.3845 108.1863 104.4397 107.9573 114.21 111.2021 110.4243 101.0958 111.3604 108.6805 115.524 111.5901 108.3119 107.0595 110.9692 102.3577 112.8088 110.9311 112.1096 106.5147 108.9405 104.3382 113.3022 111.7079 111.4787 111.4251 110.3408 112.5906 107.0786 107.6451 107.5167 123.3443 119.6424 116.6629 119.7422 119.5241 120.467 119.4002 120.6599 119.9397 119.3494 120.5356 120.0916 120.405 119.6543 119.9394 120.4701 119.6663 119.8622 119.9045 120.0367 120.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 15 15 35 35 8 8 35 35 7 7 36 36 1 1 1 11 11 11 22 22 22 1 1 1 10 10 10 22 22 22 2 2 2 9 9 9 23 23 23 3 3 3 9 9 9 24 24 24 4 4 4 10 10 10 25 25 25 5 5 11 11 26 26 8 8 18 18 8 8 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 11 22 9 12 23 9 13 24 10 14 25 11 15 26 16 36 16 36 6 13 6 13 17 18 17 18 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 4 14 25 4 14 25 4 14 25 5 15 26 5 15 26 5 15 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 179.5337 -56.093 62.3365 59.08 -178.8933 -61.3603 -178.8375 -55.5949 63.6377 -62.4146 61.0803 -179.1443 -110.7592 11.7862 130.948 -84.0481 41.8099 73.4217 -160.7202 -8.7101 178.1249 -164.5401 22.2949 130.9358 -54.9664 6.3048 -179.5974 -70.877 173.3063 47.5162 169.4387 53.622 -72.1681 44.1336 -71.6831 162.5267 52.8287 -67.4999 168.2092 169.7391 49.4106 -74.8803 -64.3677 175.3038 51.0128 67.0359 -55.3176 177.9552 -174.9853 62.6612 -64.066 -48.7881 -171.1416 62.1312 91.4517 -28.3054 -155.2166 -153.9824 86.2605 -40.6507 -28.0003 -147.7574 85.3314 -75.6636 43.1484 163.2756 44.4683 163.2804 -76.5924 170.5655 -70.6225 49.5047 -11.0812 162.3503 107.2801 -79.2883 -125.6882 47.7434 173.4907 -6.6493 -0.5506 179.3094 -173.9822 4.2598 0.072 178.314 0.7463 -179.6513 -179.1147 0.4876 0.216 179.7897 -178.0339 1.5397 -0.4646 179.6427 179.9343 0.0415 -0.0227 179.8701 -179.5955 0.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12101 LenP2D= 38305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.63D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00240 0.00476 0.00520 0.00577 0.00768 0.00949 0.01045 0.01195 0.01240 0.01370 0.01402 0.01553 0.01700 0.01746 0.01951 0.02036 0.02071 0.02091 0.02105 0.02119 0.02124 0.02127 0.02340 0.03072 0.03816 0.03869 0.03992 0.04472 0.04575 0.04743 0.05004 0.05261 0.05476 0.05557 0.05829 0.06132 0.07016 0.07844 0.08027 0.08259 0.08515 0.09627 0.14253 0.14995 0.15606 0.15726 0.15989 0.15999 0.16001 0.16005 0.16006 0.16010 0.16043 0.16104 0.16227 0.16312 0.16953 0.17008 0.17300 0.17604 0.18341 0.19240 0.19633 0.19920 0.20545 0.21650 0.21983 0.22030 0.22389 0.23281 0.23607 0.25785 0.26593 0.27445 0.27910 0.28514 0.30127 0.30175 0.30452 0.31147 0.31731 0.31834 0.31904 0.32161 0.32229 0.33605 0.33753 0.34388 0.34742 0.34817 0.34892 0.35003 0.35036 0.36114 0.38661 0.39507 0.40066 0.40974 0.41202 0.41541 0.41618 0.41623 0.42382 0.43640 0.45210 0.45370 0.45891 0.46221 0.46892 0.47534 0.47876 0.49878 0.50066 0.50529 0.80230 0.84326 RFO step: Lambda=-3.84473399D-08. 1 2 0.00161185 0.00000100 0.00000064 0.00000051 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 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 2.81571 1.87647 2.78212 1.87384 2.77782 1.87653 2.77846 1.87912 2.77138 1.89865 2.40942 2.65812 2.58869 1.96830 2.69032 1.93386 2.90260 2.91233 2.09145 2.92798 2.10106 2.92535 2.09880 2.91079 2.08837 2.94453 2.10049 2.08587 2.08401 2.09183 2.68645 2.68345 2.66205 2.07268 2.66917 2.07053 2.67606 2.07100 2.67045 2.07163 2.06884 1.87521 1.88226 1.86620 1.85934 1.84058 2.12288 2.03893 2.10358 2.07989 1.98072 2.04842 1.82772 1.94081 1.87306 2.03277 1.90984 1.87410 1.90020 1.83317 1.90183 2.02205 1.91388 1.88867 1.83308 1.92666 1.91589 2.10042 1.86872 1.81501 1.87584 1.93914 1.81709 1.98814 1.91227 1.92306 1.80719 1.85145 1.91690 2.09010 1.91547 1.87682 1.93081 1.89901 1.95645 1.89911 1.89489 1.88220 2.16543 2.05603 2.05896 2.06559 2.12865 2.08790 2.09428 2.09080 2.09809 2.08831 2.09766 2.09659 2.10657 2.08185 2.09475 2.11140 2.07934 2.09239 2.07784 2.10201 2.10332 3.01214 -1.06150 0.98338 0.89202 3.06812 -1.19478 3.10185 -0.89258 1.09818 -0.88048 1.30541 -2.90818 -2.60223 -0.38705 1.63628 -1.57323 0.95295 1.36773 -2.38927 -0.05620 -3.11599 -2.98984 0.23356 3.08834 -0.10262 0.58549 -2.60546 -1.01769 -3.07807 1.06160 3.11414 1.05376 -1.08976 0.98547 -1.07491 3.06476 0.87584 -1.30777 2.91210 2.96745 0.78384 -1.27947 -1.16840 2.93117 0.86786 1.02379 -1.13244 2.98782 3.12090 0.96466 -1.19826 -1.00556 3.12140 0.95847 1.20340 -0.85202 -3.03411 -2.94077 1.28699 -0.89510 -0.85052 -2.90595 1.19515 -1.21509 0.87026 2.95037 0.90642 2.99177 -1.21130 3.06350 -1.13433 0.94578 0.40343 -2.81476 2.43599 -0.78219 -1.64686 1.41814 3.09655 -0.03756 0.00313 -3.13097 -3.08634 0.09323 0.00528 -3.09834 -0.01147 3.13688 3.12260 -0.01224 -0.00552 -3.13536 3.09812 -0.03172 0.01119 -3.13537 -3.13720 -0.00058 -0.00265 -3.13927 3.12709 -0.00952 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00003 0.00003 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00001 0.00019 0.00004 -0.00021 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00004 -0.00007 0.00011 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00057 0.00061 0.00054 -0.00027 -0.00027 -0.00031 0.00017 0.00016 0.00015 -0.00008 -0.00001 -0.00007 -0.00062 -0.00042 -0.00062 0.00117 0.00098 0.00095 0.00076 -0.00019 -0.00018 0.00005 0.00007 -0.00063 -0.00049 -0.00046 -0.00032 0.00003 0.00007 0.00006 0.00011 0.00015 0.00014 0.00007 0.00011 0.00010 -0.00027 -0.00014 -0.00025 -0.00022 -0.00009 -0.00020 -0.00019 -0.00006 -0.00018 -0.00004 -0.00011 -0.00006 -0.00004 -0.00011 -0.00007 -0.00001 -0.00007 -0.00003 -0.00020 -0.00034 -0.00022 -0.00028 -0.00042 -0.00030 -0.00019 -0.00032 -0.00020 0.00027 0.00028 0.00030 0.00035 0.00035 0.00038 0.00032 0.00033 0.00035 0.00029 0.00028 0.00035 0.00033 0.00034 0.00033 0.00005 0.00001 -0.00009 -0.00013 -0.00008 -0.00011 0.00006 0.00004 0.00007 0.00001 0.00010 0.00004 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00009 0.00006 0.00006 0.00004 0.00001 0.00002 0.00008 0.00003 0.00005 0.00004 0.00000 0.00002 0.00001 -0.00008 0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00009 -0.00009 0.00000 0.00014 0.00001 -0.00013 -0.00029 0.00008 -0.00019 0.00000 0.00006 0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00012 -0.00001 0.00009 0.00003 0.00002 0.00001 0.00003 -0.00005 0.00004 0.00002 -0.00006 -0.00011 0.00012 0.00001 0.00028 -0.00006 -0.00024 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00010 -0.00013 0.00021 -0.00006 0.00006 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00080 0.00081 0.00073 -0.00047 -0.00044 -0.00051 -0.00014 -0.00013 -0.00017 -0.00019 -0.00011 -0.00020 -0.00126 -0.00093 -0.00114 0.00061 -0.00014 0.00093 0.00018 0.00030 0.00042 -0.00002 0.00011 -0.00044 -0.00038 0.00028 0.00034 0.00001 0.00004 0.00002 0.00016 0.00019 0.00017 0.00007 0.00010 0.00008 -0.00052 -0.00040 -0.00052 -0.00052 -0.00040 -0.00052 -0.00043 -0.00031 -0.00043 0.00008 0.00002 0.00005 0.00009 0.00002 0.00005 0.00013 0.00006 0.00009 -0.00053 -0.00077 -0.00060 -0.00059 -0.00083 -0.00067 -0.00048 -0.00071 -0.00055 0.00035 0.00038 0.00038 0.00041 0.00044 0.00044 0.00043 0.00046 0.00045 0.00084 0.00072 0.00096 0.00084 0.00088 0.00076 0.00002 -0.00001 -0.00004 -0.00006 -0.00007 -0.00016 -0.00001 -0.00010 0.00008 0.00002 0.00010 0.00004 0.00002 0.00004 0.00011 0.00013 -0.00007 -0.00011 -0.00001 -0.00005 0.00001 0.00006 -0.00001 0.00004 2.81567 1.87648 2.78211 1.87385 2.77781 1.87652 2.77842 1.87911 2.77129 1.89870 2.40948 2.65816 2.58870 1.96833 2.69040 1.93389 2.90265 2.91237 2.09145 2.92800 2.10107 2.92527 2.09881 2.91078 2.08837 2.94447 2.10055 2.08586 2.08401 2.09183 2.68644 2.68343 2.66206 2.07268 2.66915 2.07051 2.67605 2.07100 2.67046 2.07163 2.06884 1.87520 1.88224 1.86619 1.85938 1.84049 2.12279 2.03893 2.10373 2.07990 1.98059 2.04814 1.82780 1.94062 1.87307 2.03282 1.90987 1.87412 1.90021 1.83313 1.90182 2.02208 1.91392 1.88864 1.83306 1.92654 1.91588 2.10050 1.86875 1.81503 1.87585 1.93917 1.81704 1.98818 1.91230 1.92300 1.80708 1.85157 1.91691 2.09039 1.91540 1.87658 1.93083 1.89905 1.95641 1.89911 1.89489 1.88220 2.16533 2.05590 2.05917 2.06553 2.12870 2.08791 2.09429 2.09082 2.09806 2.08831 2.09765 2.09661 2.10656 2.08184 2.09477 2.11141 2.07936 2.09236 2.07784 2.10204 2.10329 3.01294 -1.06069 0.98411 0.89155 3.06767 -1.19529 3.10171 -0.89270 1.09802 -0.88067 1.30530 -2.90838 -2.60350 -0.38798 1.63515 -1.57262 0.95281 1.36867 -2.38909 -0.05590 -3.11556 -2.98985 0.23367 3.08790 -0.10299 0.58577 -2.60512 -1.01767 -3.07803 1.06163 3.11430 1.05394 -1.08958 0.98555 -1.07481 3.06485 0.87532 -1.30817 2.91159 2.96693 0.78344 -1.27999 -1.16883 2.93086 0.86743 1.02388 -1.13242 2.98787 3.12098 0.96468 -1.19821 -1.00543 3.12146 0.95857 1.20288 -0.85279 -3.03471 -2.94137 1.28616 -0.89577 -0.85100 -2.90666 1.19460 -1.21474 0.87064 2.95075 0.90683 2.99221 -1.21087 3.06393 -1.13387 0.94624 0.40427 -2.81404 2.43696 -0.78135 -1.64598 1.41890 3.09656 -0.03756 0.00309 -3.13104 -3.08641 0.09307 0.00526 -3.09844 -0.01139 3.13690 3.12271 -0.01219 -0.00550 -3.13531 3.09823 -0.03159 0.01113 -3.13548 -3.13721 -0.00064 -0.00264 -3.13921 3.12709 -0.00948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.005626 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.742302e-08 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 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 9 30 10 31 11 32 12 33 13 34 15 8 15 35 16 36 10 11 22 12 23 13 24 14 25 15 26 27 28 29 17 18 19 37 20 38 21 39 21 40 41 1.49 0.993 1.4722 0.9916 1.47 0.993 1.4703 0.9944 1.4666 1.0047 1.275 1.4066 1.3699 1.0416 1.4237 1.0234 1.536 1.5411 1.1067 1.5494 1.1118 1.548 1.1106 1.5403 1.1051 1.5582 1.1115 1.1038 1.1028 1.1069 1.4216 1.42 1.4087 1.0968 1.4125 1.0957 1.4161 1.0959 1.4131 1.0963 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 10 11 12 13 8 8 15 7 7 16 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 5 11 11 15 12 12 12 27 27 28 6 6 7 8 8 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 31 32 33 34 15 35 35 16 36 36 10 11 22 11 22 22 9 12 23 12 23 23 9 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 27 28 29 28 29 29 7 13 13 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 107.4415 107.8454 106.9255 106.5321 105.4573 121.6321 116.8223 120.5265 119.1691 113.4868 117.3661 104.7205 111.2001 107.3186 116.4689 109.4257 107.3781 108.8736 105.0327 108.9667 115.8547 109.6575 108.213 105.0278 110.3897 109.7724 120.345 107.0698 103.9922 107.478 111.1048 104.1114 113.9122 109.5651 110.1833 103.5445 106.0801 109.8304 119.7542 109.7483 107.5338 110.6274 108.8055 112.0964 108.8109 108.5695 107.842 124.0698 117.8019 117.9698 118.3495 121.9625 119.6281 119.9932 119.7938 120.2116 119.6513 120.1872 120.1257 120.6977 119.2811 120.0201 120.9745 119.1372 119.8849 119.0514 120.4363 120.5116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 15 15 35 35 8 8 35 35 7 7 36 36 1 1 1 11 11 11 22 22 22 1 1 1 10 10 10 22 22 22 2 2 2 9 9 9 23 23 23 3 3 3 9 9 9 24 24 24 4 4 4 10 10 10 25 25 25 5 5 11 11 26 26 8 8 18 18 8 8 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 11 22 9 12 23 9 13 24 10 14 25 11 15 26 16 36 16 36 6 13 6 13 17 18 17 18 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 4 14 25 4 14 25 4 14 25 5 15 26 5 15 26 5 15 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 172.5829 -60.8192 56.3435 51.1089 175.7902 -68.4561 177.7231 -51.1409 62.9213 -50.4479 74.7948 -166.6263 -149.097 -22.1766 93.752 -90.1396 54.5999 78.3653 -136.8952 -3.22 -178.533 -171.3049 13.382 176.9487 -5.8795 33.5461 -149.2821 -58.3091 -176.3605 60.8254 178.4271 60.3758 -62.4384 56.4635 -61.5878 175.598 50.1819 -74.9298 166.8513 170.0225 44.9108 -73.3081 -66.9445 167.9438 49.7249 58.659 -64.884 171.1896 178.8142 55.2712 -68.6552 -57.6141 178.8429 54.9165 68.95 -48.8172 -173.8415 -168.494 73.7389 -51.2855 -48.7313 -166.4984 68.4773 -69.6197 49.8621 169.0438 51.9338 171.4156 -69.4027 175.5259 -64.9923 54.1894 23.1147 -161.2738 139.5721 -44.8165 -94.358 81.2535 177.419 -2.1519 0.1793 -179.3916 -176.8343 5.3417 0.3022 -177.5218 -0.6571 179.7298 178.912 -0.7011 -0.3163 -179.6427 177.5091 -1.8174 0.6413 -179.6436 -179.7485 -0.0333 -0.1521 -179.867 179.1693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,9,11,13,15,8,7,4,2,1,3,5,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,21.1/rA:41OOOOOO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s3s9;s4s10;s5s11;s12;s6s7s13;s8;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s14;s14;s14;s1;s2;s3;s4;s5;s7;s8;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.832915 0.000000 2.602385 4.704398 0.000000 4.735970 2.783876 5.760905 0.000000 4.434478 5.627896 3.142969 5.127716 0.000000 4.304615 6.492800 3.298768 6.810727 2.631658 0.000000 2.775469 4.945606 3.410111 5.796993 3.668912 2.304695 0.000000 3.732489 6.067819 4.374597 7.117839 4.848723 2.819100 1.413201 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5.426037 2.211603 3.383343 3.726873 5.316305 4.221841 0.000000 4.617549 6.305480 5.286332 7.209402 5.078179 2.778309 2.042838 1.023357 5.342333 5.559642 5.111427 6.726768 4.185018 7.993065 2.718206 2.100823 2.663884 3.340666 4.050432 4.522761 4.818897 6.374030 4.715543 6.095905 6.543607 4.414947 8.328793 8.831312 8.005358 4.888666 5.886928 5.489479 7.367726 4.678155 2.870112 0.000000 6.120918 8.104746 6.848870 9.452851 7.175008 4.780737 4.060506 2.660028 7.195322 7.611480 7.075649 8.941368 6.395101 10.095550 4.881538 2.184833 1.096817 3.449753 2.177703 3.918378 3.448255 8.093195 6.881040 8.135719 8.876225 6.802079 10.287757 11.021704 10.044581 6.122958 7.464136 7.039761 9.470998 6.712342 4.642750 2.492266 0.000000 3.167086 5.887050 2.855601 7.530177 4.500339 3.602415 2.537244 2.738850 4.037628 5.196177 3.707387 6.458461 3.834095 7.124023 3.018275 2.186699 3.451306 1.095678 3.922939 2.179232 3.448875 4.609569 5.050106 4.724136 6.428705 4.741079 7.336558 8.132342 6.705687 2.612809 5.364170 3.143885 7.632391 4.529496 2.576982 3.664426 4.358242 0.000000 7.433849 9.765602 7.843316 11.446481 8.661564 6.465633 5.854714 4.608432 8.633207 9.354396 8.475144 10.754559 8.055122 11.713399 6.608625 3.440130 2.166941 3.923765 1.095926 3.434639 2.181588 9.346510 8.813135 9.536018 10.735011 8.690085 11.831508 12.712732 11.502734 7.125780 9.018775 7.962509 11.419432 8.212758 6.293539 4.762733 2.496661 5.018771 0.000000 5.259058 8.000950 4.786384 9.909826 6.645384 5.675106 4.922580 4.650741 6.244153 7.511552 5.968277 8.794801 6.235194 9.271031 5.395797 3.437873 3.917834 2.169034 3.434487 1.096259 2.177736 6.558247 7.462765 6.873140 8.822307 7.202808 9.368206 10.306432 8.739981 4.469644 7.350359 4.898091 9.933480 6.582403 4.960749 5.468187 5.014613 2.496357 4.344969 0.000000 7.107409 9.733285 7.053459 11.654200 8.471729 6.843770 6.196128 5.359186 8.268669 9.328440 8.055766 10.710127 8.014116 11.381738 6.828697 3.937143 3.446775 3.450891 2.185102 2.183227 1.094785 8.735903 9.062928 9.043974 10.731497 8.872005 11.454825 12.424315 10.971539 6.491892 8.980524 7.133533 11.628103 8.185929 6.429702 5.897214 4.352343 4.352465 2.519010 2.515228 0.000000 0.5648809 0.1496446 0.1414176 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11935 LenP2D= 37609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.79D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 240 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1066.42696524571 -1066.38098392732 0.045981318394 -1066.73442751423 -0.353443586908 -1066.69524530883 0.039182205393 -1066.84426321606 -0.149017907225 -1066.86141882468 -0.017155608626 -1066.86192450234 -0.000505677652 -1066.86202980689 -0.000105304558 -1066.86203830927 -0.000008502371 -1066.86174677115 0.000291538114 -1066.86174744135 -0.000000670198 -1066.86174748327 -0.000000041924 -1066.86174782854 -0.000000345268 -1066.86174786397 -0.000000035429 -1066.86174786569 -0.000000001721 -1066.86174786618 -0.000000000489 -1066.86174786619 -0.000000000012 -1066.86174787 17 1.062718300374e+03 -6.148572908045e+03 2.193280616647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.74017344e-01 -4.53728933e-01 1.00904544e+00 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024348252 -0.011547188 0.000368612 0.001623535 -0.024791378 -0.001872115 -0.016632555 0.005392395 0.018054699 0.016184334 -0.005471795 -0.027042945 0.008676793 0.029326186 0.007276839 -0.028872403 0.062744217 0.013560931 0.015152653 -0.008311718 0.002302769 -0.014852078 0.016251733 0.007071709 0.016478480 0.003613615 -0.001522964 0.004260184 0.014393864 0.011702542 0.010626711 -0.014230561 -0.001738737 -0.012095538 0.011376637 0.000801084 0.012315365 -0.011394209 -0.009916283 0.005659371 -0.003877260 0.008104642 0.015129238 -0.065898578 -0.022983092 0.006855739 0.005521838 -0.017893581 0.000382782 0.003289817 -0.004791713 0.006161535 -0.003097805 -0.001456765 -0.007940425 0.005652811 0.003035920 0.002516663 -0.008127476 0.005141562 -0.008179146 -0.003278354 0.008760137 0.004428913 0.005396046 -0.005792732 0.002601512 0.006674851 0.003891124 -0.002088485 -0.002808478 -0.009771411 -0.003160244 -0.006743950 0.005460715 -0.007991949 -0.003131043 0.006409297 -0.002257239 -0.001900799 -0.001190390 0.002361248 0.003433614 -0.002058376 -0.002386280 0.004455320 0.006810656 0.004121699 0.000782489 -0.003503302 -0.001711201 -0.000358107 -0.000056388 -0.001745763 0.003458337 0.002413895 -0.002600213 -0.002580245 0.001804346 -0.001031480 -0.005403343 -0.003630979 0.003667648 0.011642313 0.000709852 0.002414711 -0.009214333 0.001174434 0.000686060 0.004348317 -0.002904234 0.000882806 -0.002867777 -0.002831702 -0.002680777 0.002448201 0.001227977 0.000509135 -0.003724628 0.001606520 -0.003123085 -0.001443576 0.003267446 0.065898578 0.012255000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.88803211248 -1066.88804707317 -0.000014960698 -1066.88804649941 0.000000573762 -1066.88804719654 -0.000000697126 -1066.88804722088 -0.000000024339 -1066.88804722951 -0.000000008628 -1066.88804723007 -0.000000000567 -1066.88804723007 -0.000000000002 -1066.88804723008 -0.000000000009 -1066.88804723 9 1.061912844342e+03 -6.077528663173e+03 2.158038498875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811788 -18.793204 -18.781198 -18.776106 -18.763618 -18.757458 -14.068184 -14.054048 -10.023756 -9.991080 -9.989258 -9.986839 -9.978129 -9.967262 -9.953913 -9.908098 -9.907908 -9.906279 -9.904536 -9.899606 -9.894291 -0.992717 -0.982825 -0.962315 -0.951759 -0.940981 -0.922809 -0.919974 -0.801081 -0.759373 -0.748471 -0.701998 -0.677312 -0.673957 -0.657696 -0.627397 -0.593459 -0.569342 -0.557554 -0.548095 -0.538762 -0.522948 -0.508863 -0.493300 -0.489254 -0.480128 -0.455866 -0.452438 -0.438910 -0.436453 -0.432425 -0.417357 -0.404400 -0.399868 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.508629 -0.485799 -0.475169 -0.444908 -0.470248 -0.281890 -0.370708 -0.375192 -0.179745 -0.105691 -0.098797 -0.068454 -0.204904 -0.724350 0.153194 0.448001 -0.414883 -0.356113 -0.197799 -0.219125 -0.263498 0.281307 0.238874 0.244254 0.228215 0.237485 0.244097 0.246466 0.200547 0.396152 0.372776 0.376541 0.356882 0.377460 0.390410 0.309684 0.225708 0.243385 0.224334 0.222152 0.227980 0.00000 -3.48092377e-01 -8.19745818e-01 5.50773457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8848 -2.0836 1.3999 2.6616 -130.6426 -133.1981 -122.3715 -0.5981 10.7796 -3.4637 -1.9052 -4.4607 6.3659 -0.5981 10.7796 -3.4637 -128.6172 -5.3818 34.8899 9.2835 7.2355 50.1955 -54.4603 13.2489 6.1909 5.9956 -7582.2791 -1581.6754 -1055.6548 525.8489 638.5205 585.3457 -65.1223 417.1813 -94.3360 -1665.1254 -1521.9974 -410.6652 -112.8317 102.2243 174.0877 0 -1066.8880472 2.764E-9 1.384E-5 -1.416456,-3.3164037,4.7328597,-0.4446373,8.0143333,-2.5751634 C01 [X(C13H20N2O6)] -0.3480924 -0.8197458 0.5507735 @ -0.000005264 0.000003185 0.000015291 0.000005788 -0.000001129 -0.000008790 -0.000000128 0.000013225 -0.000003147 -0.000006971 -0.000006243 0.000013801 -0.000002064 -0.000060352 -0.000003159 -0.000009392 0.000025028 -0.000000580 0.000015186 0.000013202 -0.000003187 0.000010609 -0.000034658 -0.000028520 0.000011673 -0.000016767 -0.000002290 0.000001584 0.000003435 -0.000003053 0.000002177 0.000002534 -0.000007804 0.000001381 -0.000017363 -0.000002332 -0.000009769 0.000049431 0.000072142 0.000000510 -0.000000040 -0.000005524 0.000033306 -0.000030314 -0.000003325 -0.000021181 0.000015234 0.000035217 0.000007462 0.000009967 -0.000003988 -0.000002456 0.000004354 -0.000013028 -0.000001897 0.000003005 -0.000004766 0.000000987 0.000002960 -0.000004749 -0.000002369 0.000008401 -0.000004418 -0.000006939 -0.000003960 -0.000002052 0.000001214 -0.000003891 -0.000002246 0.000002884 -0.000001425 0.000009731 0.000006351 -0.000005593 -0.000000254 -0.000008086 0.000009008 -0.000021425 -0.000000657 -0.000004089 0.000000122 0.000000053 -0.000007589 0.000006250 -0.000005368 -0.000010391 0.000001283 -0.000004178 0.000000675 -0.000005752 -0.000009324 -0.000002711 0.000003886 -0.000000770 -0.000006447 0.000003672 0.000000201 -0.000001086 0.000000672 0.000012574 0.000000174 -0.000010882 -0.000004661 -0.000011504 -0.000003877 -0.000005420 0.000020118 -0.000000977 -0.000001326 0.000010879 -0.000001328 -0.000004928 0.000007308 -0.000002188 0.000002014 0.000009987 -0.000005885 -0.000004670 0.000004782 -0.000001809 0.000001862 0.000008663 -0.000000735 280.1488999999998 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,9,11,13,15,8,7,4,2,1,3,5,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,21.1/rA:41OOOOOO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s3s9;s4s10;s5s11;s12;s6s7s13;s8;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s14;s14;s14;s1;s2;s3;s4;s5;s7;s8;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000219980 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,9,11,13,15,8,7,4,2,1,3,5,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,21.1/rA:41OOOOOO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s3s9;s4s10;s5s11;s12;s6s7s13;s8;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s14;s14;s14;s1;s2;s3;s4;s5;s7;s8;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21553.inp" -scrdir="/scratch/" chk=000219980-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 000219980 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000068 0.062650 0.027096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301404e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.6893815149 250 584 250 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,9,11,13,15,8,7,4,2,1,3,5,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,21.1/rA:41OOOOOO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s3s9;s4s10;s5s11;s12;s6s7s13;s8;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s14;s14;s14;s1;s2;s3;s4;s5;s7;s8;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761212 0.000000 2.734335 4.823008 0.000000 4.818640 2.746742 5.940522 0.000000 4.577246 5.875399 2.880544 5.724622 0.000000 4.696530 6.448824 3.922718 6.755970 2.623577 0.000000 2.762761 4.694286 3.377636 5.774462 3.670777 2.336475 0.000000 3.768316 5.737263 4.519743 6.951102 4.822447 2.826107 1.406615 0.000000 1.490012 2.447393 2.389704 3.851432 3.827195 4.724581 3.344510 4.635561 0.000000 2.396351 1.472233 3.814054 2.435339 4.440666 5.215251 3.805585 5.046539 1.535989 0.000000 2.501212 3.869311 1.469959 4.550264 2.368664 3.730781 3.126906 4.493717 1.541140 2.616205 0.000000 3.839426 2.398224 4.577772 1.470295 4.625101 5.949636 5.020350 6.328124 2.614509 1.549420 3.216750 0.000000 3.307684 4.579226 2.478464 4.750569 1.466552 2.430393 2.511307 3.831431 2.679940 3.181275 1.548030 3.700005 0.000000 4.442688 2.972547 4.886359 2.483002 5.372574 7.060144 6.137456 7.477258 3.124385 2.589991 3.766724 1.540322 4.668935 0.000000 3.453095 5.206434 3.049968 5.752038 2.417555 1.275010 1.369876 2.424105 3.492953 4.009410 2.686721 4.885371 1.558177 5.981374 0.000000 4.265051 6.615859 4.717767 8.114824 5.481278 3.521109 2.440776 1.423655 5.306731 6.009497 5.112697 7.353374 4.680510 8.342521 3.295329 0.000000 5.573785 7.816394 6.112924 9.330153 6.749777 4.536262 3.727596 2.443325 6.687099 7.304465 6.528500 8.667646 6.013009 9.704863 4.547702 1.421608 0.000000 3.932643 6.585478 3.940579 8.274152 5.297433 3.887420 2.863747 2.486684 4.961169 5.980485 4.704031 7.310012 4.627790 8.073541 3.524289 1.420022 2.456300 0.000000 6.407606 8.818726 6.751271 10.512085 7.671110 5.593958 4.891301 3.736671 7.583389 8.365802 7.407357 9.758243 7.048516 10.677963 5.646380 2.451041 1.408697 2.827864 0.000000 5.053685 7.754445 4.890069 9.594464 6.445634 5.091676 4.275668 3.765254 6.127020 7.246780 5.877508 8.584725 5.923796 9.231863 4.870060 2.448687 2.821613 1.412466 2.438413 0.000000 6.198165 8.800904 6.244630 10.642117 7.553500 5.843627 5.124609 4.264554 7.353926 8.351948 7.141990 9.733281 7.024742 10.476927 5.794147 2.842359 2.454914 2.458975 1.416113 1.413143 0.000000 2.104003 2.662587 2.651780 4.187082 4.484268 5.678235 4.361454 5.607046 1.106747 2.171383 2.149157 2.881633 3.564095 2.805105 4.484481 6.127679 7.505274 5.590500 8.282269 6.609365 7.901066 0.000000 2.634345 2.113687 4.121798 2.638972 4.282912 4.594787 3.187602 4.346943 2.178166 1.111833 2.899443 2.171114 2.910680 3.525437 3.449646 5.479999 6.702106 5.698289 7.873266 7.044819 8.033528 3.091054 0.000000 3.423189 4.220152 2.121049 4.406090 2.415164 4.428759 4.165899 5.546650 2.147901 2.947996 1.110635 2.994355 2.112185 3.259044 3.540312 6.188451 7.599872 5.746542 8.466718 6.867484 8.160139 2.371263 3.410408 0.000000 4.246414 3.365774 4.427204 2.043367 3.846390 5.386465 4.895629 6.239499 2.941386 2.183758 2.985093 1.105116 3.146583 2.183690 4.472420 7.299349 8.620329 7.288177 9.738500 8.592543 9.738928 3.357590 2.464715 2.595645 0.000000 3.673746 4.259138 3.433957 3.921190 2.119498 2.960715 2.937012 4.224440 2.902542 2.826658 2.189680 3.101356 1.111533 4.305869 2.169559 5.302554 6.572856 5.458530 7.726318 6.814099 7.844238 3.832739 2.368837 2.496819 2.440498 0.000000 4.421675 2.603321 5.304983 2.829557 6.213132 7.698566 6.479149 7.746102 3.342852 2.794355 4.332742 2.188351 5.366092 1.103796 6.537206 8.552203 9.882215 8.253509 10.809076 9.353563 10.580959 2.845585 3.816355 4.008550 3.101263 5.058487 0.000000 5.517850 3.880771 5.799951 2.647058 5.927353 7.767121 7.037334 8.387867 4.171601 3.519964 4.637456 2.164243 5.384560 1.102811 6.770165 9.313685 10.672301 9.085432 11.681973 10.264246 11.508787 3.881062 4.321591 3.975147 2.536817 4.903188 1.794316 0.000000 4.323691 3.543734 4.215086 3.446259 4.905309 6.818106 6.049751 7.422273 2.922984 2.952461 3.286913 2.209229 4.394130 1.106947 5.778581 8.152994 9.554051 7.722456 10.437279 8.805087 10.113201 2.399723 3.923969 2.609953 2.519762 4.270397 1.794965 1.785941 0.000000 0.992984 3.618873 2.344300 5.691979 4.697301 4.835328 3.062877 3.942569 2.023140 3.261731 2.670853 4.591596 3.624647 4.997959 3.685070 4.112616 5.422362 3.464197 6.070142 4.420349 5.658542 2.320873 3.570127 3.592303 4.929892 4.228727 4.970744 6.083991 4.682363 0.000000 2.281253 0.991594 4.744443 3.667509 6.099048 6.352460 4.354081 5.243038 2.539113 2.011336 4.021325 3.269702 4.731729 3.843632 5.095441 6.008934 7.149950 5.974049 8.093685 7.080598 8.071893 2.816366 2.415864 4.584899 4.137963 4.568442 3.427565 4.812275 4.256568 3.110344 0.000000 3.668774 5.700506 0.993019 6.530187 2.437644 3.688118 3.752691 4.820913 3.256307 4.572237 1.999196 5.165564 2.561421 5.482286 3.108971 4.952537 6.297613 4.166346 6.888454 5.034332 6.359734 3.532666 4.787428 2.376577 4.823098 3.609417 6.027436 6.294520 4.740551 3.280751 5.676021 0.000000 4.714539 2.236788 6.236497 0.994390 6.392009 7.236211 5.957355 7.052825 3.958471 2.494164 4.943306 1.995655 5.284929 2.753447 6.151420 8.175259 9.350802 8.335084 10.504067 9.616944 10.634395 4.214598 2.776737 4.929131 2.852486 4.542737 2.698902 3.053124 3.775585 5.614027 3.138239 6.935504 0.000000 5.109094 6.559427 3.512132 6.408732 1.004720 1.978531 3.639549 4.573127 4.574738 5.139499 3.178146 5.424479 1.986369 6.295067 2.277141 5.201703 6.351861 5.162937 7.280089 6.284054 7.265488 5.325790 4.803698 3.391586 4.630020 2.573251 7.121333 6.843729 5.882998 5.209923 6.707841 2.981427 7.072968 0.000000 1.770535 3.804621 3.099097 5.257141 4.013369 3.259246 1.041580 2.094191 2.575410 3.085487 2.795473 4.463535 2.685500 5.479836 2.100222 2.924144 4.236915 3.076569 5.302205 4.436260 5.395595 3.552960 2.640307 3.870267 4.548218 3.055103 5.689231 6.449833 5.426038 2.211603 3.383343 3.726873 5.316306 4.221841 0.000000 4.617548 6.305480 5.286332 7.209401 5.078179 2.778309 2.042839 1.023356 5.342333 5.559642 5.111427 6.726767 4.185018 7.993065 2.718206 2.100823 2.663883 3.340666 4.050432 4.522761 4.818898 6.374031 4.715543 6.095905 6.543607 4.414948 8.328792 8.831311 8.005358 4.888666 5.886928 5.489479 7.367726 4.678156 2.870112 0.000000 6.120918 8.104747 6.848870 9.452851 7.175007 4.780737 4.060506 2.660028 7.195322 7.611480 7.075649 8.941368 6.395100 10.095550 4.881538 2.184833 1.096816 3.449753 2.177702 3.918377 3.448255 8.093195 6.881040 8.135719 8.876225 6.802079 10.287757 11.021704 10.044581 6.122958 7.464137 7.039761 9.470999 6.712343 4.642750 2.492266 0.000000 3.167086 5.887050 2.855601 7.530176 4.500338 3.602414 2.537244 2.738850 4.037628 5.196176 3.707387 6.458461 3.834094 7.124022 3.018275 2.186699 3.451306 1.095678 3.922939 2.179232 3.448875 4.609569 5.050106 4.724136 6.428705 4.741079 7.336558 8.132342 6.705687 2.612809 5.364170 3.143884 7.632391 4.529496 2.576982 3.664426 4.358242 0.000000 7.433849 9.765602 7.843316 11.446480 8.661564 6.465633 5.854714 4.608432 8.633207 9.354395 8.475143 10.754559 8.055121 11.713398 6.608625 3.440130 2.166941 3.923765 1.095925 3.434638 2.181588 9.346510 8.813134 9.536018 10.735011 8.690085 11.831508 12.712731 11.502734 7.125780 9.018775 7.962509 11.419433 8.212758 6.293539 4.762733 2.496660 5.018771 0.000000 5.259058 8.000950 4.786385 9.909825 6.645383 5.675106 4.922579 4.650741 6.244153 7.511551 5.968277 8.794801 6.235194 9.271031 5.395797 3.437873 3.917834 2.169034 3.434487 1.096259 2.177736 6.558247 7.462765 6.873139 8.822307 7.202809 9.368206 10.306432 8.739982 4.469644 7.350360 4.898091 9.933480 6.582404 4.960749 5.468187 5.014612 2.496358 4.344968 0.000000 7.107409 9.733285 7.053459 11.654199 8.471728 6.843770 6.196128 5.359185 8.268669 9.328440 8.055765 10.710127 8.014115 11.381738 6.828697 3.937143 3.446776 3.450891 2.185102 2.183226 1.094784 8.735902 9.062928 9.043973 10.731497 8.872005 11.454824 12.424315 10.971539 6.491892 8.980524 7.133532 11.628103 8.185929 6.429701 5.897214 4.352343 4.352465 2.519011 2.515227 0.000000 C13H20N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,9,11,13,15,8,7,4,2,1,3,5,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,21.1/rA:41OOOOOO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s3s9;s4s10;s5s11;s12;s6s7s13;s8;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s14;s14;s14;s1;s2;s3;s4;s5;s7;s8;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5648810 0.1496446 0.1414176 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= 13861 NPrTT= 70626 LenC2= 11935 LenP2D= 37609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.79D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1066.45393391949 -1066.32538309531 0.128550824179 -1066.73626287329 -0.410879777978 -1066.77884013766 -0.042577264366 -1066.88221838984 -0.103378252184 -1066.88749984177 -0.005281451934 -1066.88784477140 -0.000344929631 -1066.88796755913 -0.000122787726 -1066.88798133563 -0.000013776501 -1066.88803015028 -0.000048814644 -1066.88803019891 -0.000000048638 -1066.88803050824 -0.000000309327 -1066.88803067638 -0.000000168136 -1066.88803072545 -0.000000049072 -1066.88803072800 -0.000000002550 -1066.88803072810 -0.000000000101 -1066.88803072810 0.000000000000 -1066.88803073 17 1.061913013047e+03 -6.077529101388e+03 2.158038676098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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=500129618. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.05D+02 8.68D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 8.81D+01 1.91D+00. 123 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.85D-01 7.48D-02. 123 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 8.25D-05 8.43D-04. 82 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.56D-08 1.89D-05. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.61D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 8.49D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.920 16.151 140.632 -4.771 -1.502 158.716 348.895 25.274 251.789 -13.846 -3.222 309.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3794.100S 2017-11-27T14:58:52.000+01:00 -18.81179 -18.79321 -18.78120 -18.77610 -18.76360 -18.75745 -14.06818 -14.05405 -10.02376 -9.99108 -9.98927 -9.98684 -9.97812 -9.96725 -9.95391 -9.90810 -9.90791 -9.90628 -9.90454 -9.89960 -9.89428 -0.99272 -0.98283 -0.96232 -0.95176 -0.94098 -0.92280 -0.91997 -0.80108 -0.75938 -0.74847 -0.70199 -0.67731 -0.67396 -0.65770 -0.62740 -0.59346 -0.56934 -0.55756 -0.54810 -0.53876 -0.52295 -0.50887 -0.49330 -0.48926 -0.48013 -0.45587 -0.45244 -0.43890 -0.43645 -0.43242 -0.41736 -0.40440 -0.39987 -0.39662 -0.39300 -0.37736 -0.37611 -0.36931 -0.36229 -0.34466 -0.33992 -0.33833 -0.32648 -0.32635 -0.31969 -0.31118 -0.30702 -0.30395 -0.28521 -0.28002 -0.27262 -0.26443 -0.24826 -0.24532 -0.24127 -0.23354 -0.22694 -0.22283 -0.18332 -0.05262 -0.03857 -0.02519 -0.01207 0.02431 0.03523 0.05772 0.06219 0.06458 0.07062 0.07478 0.07906 0.09120 0.09768 0.10123 0.10531 0.11290 0.11561 0.11970 0.12819 0.13361 0.13765 0.14076 0.14246 0.15091 0.15901 0.16239 0.16641 0.17397 0.18535 0.19656 0.20501 0.20858 0.21171 0.21461 0.21706 0.22629 0.23450 0.24099 0.24621 0.26461 0.26904 0.28440 0.28755 0.30238 0.30706 0.31721 0.32149 0.33031 0.33335 0.33535 0.34140 0.35310 0.35880 0.36142 0.36814 0.37399 0.37888 0.38106 0.38167 0.39595 0.40344 0.40763 0.40934 0.41463 0.42054 0.42767 0.43664 0.44426 0.45051 0.46001 0.46504 0.47481 0.47809 0.48773 0.50480 0.51054 0.51792 0.55053 0.57002 0.58524 0.58845 0.60320 0.61390 0.62019 0.62323 0.63002 0.63898 0.65452 0.66432 0.67256 0.67982 0.70761 0.73106 0.74342 0.75815 0.76201 0.78400 0.78923 0.80761 0.82628 0.82834 0.83806 0.85203 0.86877 0.88388 0.89412 0.89854 0.90599 0.91039 0.92198 0.92637 0.93794 0.95526 0.97056 0.98066 0.99212 0.99516 1.00136 1.01441 1.01977 1.05498 1.06465 1.07244 1.08297 1.09994 1.11778 1.12796 1.13905 1.14573 1.17530 1.18999 1.20537 1.23234 1.24162 1.28211 1.30018 1.32655 1.33448 1.36733 1.43877 1.48889 1.52308 1.65840 1.67108 1.69717 1.71306 1.73515 1.77260 22.28014 22.37398 22.43509 22.51960 22.54244 22.55503 22.59442 22.59799 22.61070 22.63501 22.63987 22.67570 22.77440 31.45215 31.51772 41.46238 41.48648 41.50217 41.51148 41.53503 41.54697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.508573 -0.485818 -0.475185 -0.444919 -0.470229 -0.281957 -0.370701 -0.375222 -0.180248 -0.105536 -0.098606 -0.068166 -0.204825 -0.724415 0.153234 0.448199 -0.414870 -0.356329 -0.197828 -0.219156 -0.263467 0.281429 0.238872 0.244207 0.228067 0.237461 0.244089 0.246436 0.200543 0.396140 0.372788 0.376548 0.356887 0.377458 0.390408 0.309678 0.225716 0.243404 0.224346 0.222157 0.227981 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 O O O O O O N N C C C C C C C C C C C C C -0.112432 -0.113031 -0.098636 -0.088032 -0.092771 -0.281957 0.019707 -0.065544 0.101180 0.133336 0.145602 0.159901 0.032636 -0.033347 0.153234 0.448199 -0.189154 -0.112925 0.026518 0.003001 -0.035486 0.00000 -2.48740185e-01 -7.42703832e-01 6.95176309e-01 2.28920428e+02 1.61514470e+01 1.40631508e+02 -4.77080217e+00 -1.50159248e+00 1.58715536e+02 -15.4117 -1.8541 -0.0007 -0.0007 -0.0003 11.6708 16.1890 22.7956 42.9056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2764 22.5646 42.8573 56.8788 61.4428 62.1566 76.9261 106.6209 119.4341 154.0120 185.3134 209.0194 218.6549 223.2778 240.1514 245.5140 269.1239 276.3900 284.5381 317.2563 332.3446 370.0478 374.7261 409.4985 416.2403 435.6199 442.9522 468.2607 476.5001 485.9088 501.5741 514.4299 518.6236 548.9835 573.8865 613.5951 620.8166 635.9835 653.7886 697.1755 732.1387 755.4230 797.3389 810.0119 812.5538 827.7925 832.1700 887.6686 900.4885 905.2730 922.1903 940.6049 963.5050 973.0709 980.5247 983.8621 1006.2638 1008.7748 1024.2108 1039.3485 1058.6165 1079.6460 1083.3767 1098.0029 1120.6453 1135.1994 1171.4046 1185.7253 1193.8028 1205.6510 1213.0135 1238.8529 1247.0830 1262.8452 1271.2293 1289.5368 1303.1713 1315.4966 1319.4588 1336.5915 1348.2820 1358.5342 1369.4254 1379.3019 1382.5839 1386.3645 1391.3708 1399.7382 1430.7619 1466.8851 1476.4081 1479.5778 1487.4512 1575.7415 1596.1102 1612.0790 1622.4153 2951.8919 2959.4332 2979.2873 2982.2852 3022.5959 3033.6297 3077.5567 3106.8764 3120.7260 3124.9065 3140.1359 3147.0353 3167.4175 3192.8218 3349.8777 3518.9446 3524.8153 3540.7036 3548.2385 3558.2660 5.7247 5.7039 5.1265 4.7918 4.5072 4.8332 6.7793 5.9234 5.4719 4.9819 4.9310 4.1369 4.0590 1.2655 2.9243 2.9898 2.9510 3.6227 4.8527 5.0037 4.5960 5.7310 3.6436 2.9364 2.5286 1.1807 3.1183 1.5945 1.7184 1.3698 2.3604 1.7751 3.1071 5.1298 3.0275 5.7954 1.3226 2.9582 4.4270 2.0343 4.7946 1.6804 5.0202 3.8333 3.5716 3.0357 1.3861 1.5208 2.3253 3.0736 1.7841 2.4983 1.4782 2.8280 3.3306 1.5569 5.8712 2.8022 2.1672 1.7891 2.3058 2.2320 1.7150 2.2429 2.0038 3.5401 1.0478 1.1177 1.1832 1.2616 1.2136 1.2200 2.0366 1.2720 1.3151 1.3683 2.4623 1.3077 1.4268 1.4633 1.3874 1.3773 1.4332 1.4373 3.1916 1.4917 1.3069 1.5586 2.0544 1.0517 1.0548 1.6191 2.3538 1.8531 4.9407 3.4710 4.6736 1.0818 1.0831 1.0830 1.0386 1.0855 1.0860 1.0954 1.1008 1.0859 1.0869 1.0915 1.0963 1.1012 1.0892 1.0640 1.0651 1.0768 1.0653 1.0650 1.0655 0.0004 0.0017 0.0055 0.0091 0.0100 0.0110 0.0236 0.0397 0.0460 0.0696 0.0998 0.1065 0.1143 0.0372 0.0994 0.1062 0.1259 0.1631 0.2315 0.2967 0.2991 0.4624 0.3014 0.2901 0.2581 0.1320 0.3605 0.2060 0.2299 0.1906 0.3499 0.2768 0.4924 0.9109 0.5875 1.2856 0.3003 0.7050 1.1149 0.5826 1.5142 0.5650 1.8804 1.4819 1.3894 1.2256 0.5655 0.7060 1.1109 1.4841 0.8940 1.3023 0.8085 1.5777 1.8867 0.8879 3.5027 1.6801 1.3394 1.1387 1.5224 1.5329 1.1860 1.5932 1.4826 2.6879 0.8471 0.9258 0.9935 1.0805 1.0521 1.1032 1.8662 1.1952 1.2521 1.3406 2.4637 1.3333 1.4635 1.5402 1.4860 1.4976 1.5835 1.6110 3.5945 1.6893 1.4906 1.7991 2.4778 1.3334 1.3547 2.0883 3.0684 2.7109 7.4159 5.3147 7.2481 5.5538 5.5891 5.6637 5.4427 5.8433 5.8885 6.1128 6.2604 6.2307 6.2531 6.3412 6.3974 6.5093 6.5420 7.0346 7.7709 7.8824 7.8684 7.8998 7.9486 0.7708 0.9296 0.2637 0.7356 2.3584 1.8669 2.3200 1.6513 5.7348 8.1858 6.4247 12.1288 9.0032 1.9521 12.6244 5.9957 8.4988 2.1481 14.1161 11.8585 45.4602 23.0965 7.0515 4.4437 121.1043 62.2304 8.4199 34.8404 197.5111 204.7248 97.2495 31.8194 54.1591 3.1484 32.2207 9.4290 137.7916 27.9366 32.5215 27.6176 50.7094 100.2437 19.2802 23.8229 2.8703 0.8351 2.8548 22.4352 12.5149 24.0850 16.0404 83.6332 3.7931 81.0931 1.2690 4.7786 34.7266 142.9698 4.3832 50.5084 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