Gaussian 09 GINC-KIMIK2025 CBGUSER 000270081 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.1635999999998 0 1 AuxInfo=1/0/N:21,20,22,18,15,12,17,16,14,13,10,8,9,11,19,7,4,2,3,6,5,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,20.1/rA:43OOOOOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s7s9;s4s10;s7;s13;s13;s15;s16;s14s17;s5s6s14;s16;s17;s5;s8;s9;s10;s11;s12;s12;s7;s2;s3;s15;s4;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2435.inp" -scrdir="/scratch/" chk=000270081.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 000270081 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 22 22 22 10 11 8 30 9 31 12 33 19 22 19 11 13 29 9 10 23 11 24 12 25 26 27 28 14 15 18 19 16 32 17 20 18 21 34 35 36 37 38 39 40 41 42 43 1.4566 1.4402 1.4283 0.9835 1.4098 0.9895 1.4279 0.9801 1.3766 1.4547 1.2238 1.4743 1.4113 1.0449 1.5571 1.5455 1.1086 1.5603 1.1158 1.5354 1.1169 1.1122 1.107 1.1112 1.4202 1.4148 1.4129 1.4638 1.3914 1.0892 1.4239 1.4925 1.3877 1.4946 1.096 1.0982 1.1008 1.1009 1.0992 1.0983 1.0993 1.0944 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 8 9 12 19 11 11 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 8 8 12 1 1 1 7 7 9 4 4 4 10 10 27 7 7 14 13 13 18 13 13 16 15 15 17 16 16 18 14 14 17 5 5 6 16 16 16 35 35 36 17 17 17 38 38 39 5 5 5 41 41 42 1 2 3 4 5 7 7 7 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 30 31 33 22 13 29 29 9 10 23 10 23 23 8 11 24 11 24 24 8 12 25 12 25 25 7 9 26 9 26 26 10 27 28 27 28 28 14 15 15 18 19 19 16 32 32 17 20 20 18 21 21 17 34 34 6 14 14 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 111.0063 110.1375 111.9699 110.6547 116.1759 121.6481 112.4765 114.9514 111.0367 105.151 109.1691 105.036 111.776 114.451 112.3083 115.537 103.4746 103.6839 110.736 111.2914 106.7202 107.3473 104.4893 114.8894 111.3635 111.2969 108.5936 104.4933 104.8155 110.0239 113.4621 114.7478 109.9844 110.2903 103.327 113.8426 110.4277 108.4431 120.1281 120.5646 119.1467 118.91 121.3174 119.7651 121.0698 119.3379 119.5869 119.9617 119.6821 120.3561 119.04 120.7972 120.1627 121.8581 118.003 120.1382 119.9666 111.9662 128.0658 113.1071 111.2346 111.19 106.9919 107.0124 106.98 111.3781 112.4871 111.357 106.8803 107.595 106.8562 109.5479 102.3118 109.6214 112.1921 110.6955 112.1342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 11 10 10 10 30 30 30 31 31 31 33 33 33 22 22 19 19 19 13 13 13 29 29 29 11 11 29 29 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 3 3 3 8 8 8 24 24 24 1 1 1 8 8 8 25 25 25 7 7 15 15 7 7 14 14 13 13 19 19 13 13 18 18 13 13 32 32 15 15 20 20 15 15 15 17 17 17 16 16 21 21 16 16 16 18 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 19 19 22 22 22 11 11 11 11 11 11 13 13 13 13 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 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 21 21 8 12 25 7 9 26 9 10 23 8 11 24 10 27 28 6 14 41 42 43 1 9 26 1 9 26 14 15 14 15 3 11 24 3 11 24 3 11 24 1 12 25 1 12 25 1 12 25 1 7 26 1 7 26 1 7 26 4 27 28 4 27 28 4 27 28 18 19 18 19 16 32 16 32 17 34 17 34 5 6 5 6 17 20 17 20 18 21 18 21 35 36 37 35 36 37 14 34 14 34 38 39 40 38 39 40 15.5628 -108.0945 133.6287 88.7334 -28.6603 -149.6996 -65.5003 -178.5856 58.176 81.0737 -37.5736 -159.4639 -62.0511 64.3215 -179.9435 0.2206 -179.3794 -61.6793 179.1283 59.9698 99.9057 -146.2884 -16.2056 -42.4007 71.4053 -158.512 -152.369 32.2762 -10.9158 173.7294 101.0409 -133.5451 -14.0873 -145.8012 -20.3872 99.0706 -21.1323 104.2817 -136.2605 121.5153 -119.6311 8.0606 4.2692 123.1228 -109.1855 -118.6951 0.1585 127.8502 152.9471 36.5412 -92.8495 29.6279 -86.7781 143.8312 -89.4492 154.1449 24.7542 -154.8254 80.8319 -41.4233 86.6722 -37.6705 -159.9257 -41.0531 -165.3958 72.349 -174.0196 6.9768 1.4008 -177.6027 174.4556 -4.699 -0.9444 179.901 -0.9537 179.3565 178.0657 -1.6241 178.1547 -1.4051 -0.8405 179.5997 -0.0025 -179.888 179.1501 -0.7354 0.4756 -179.6492 -179.6396 0.2356 0.1552 120.5971 -120.2811 -179.7299 -59.2879 59.8338 0.0109 179.6941 -179.8652 -0.1819 60.0231 179.9921 -60.0846 -120.1031 -0.1341 119.7892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 13166 LenP2D= 41269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.91D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00220 0.00314 0.00513 0.00568 0.00641 0.00837 0.00873 0.00965 0.01102 0.01169 0.01375 0.01516 0.01562 0.01613 0.01748 0.01879 0.01939 0.02028 0.02071 0.02088 0.02107 0.02824 0.03093 0.03791 0.04499 0.04705 0.05212 0.05406 0.05735 0.05833 0.05926 0.06067 0.06213 0.06810 0.07133 0.07166 0.07187 0.07189 0.07274 0.07825 0.08278 0.09746 0.10129 0.10610 0.11655 0.12167 0.13999 0.14367 0.15602 0.15874 0.15975 0.15992 0.15997 0.15999 0.16000 0.16003 0.16008 0.16026 0.16088 0.16200 0.16291 0.16802 0.17644 0.19429 0.20038 0.20363 0.21511 0.22902 0.23050 0.24004 0.24266 0.24914 0.24962 0.25025 0.25060 0.25629 0.26245 0.26754 0.27592 0.29249 0.30899 0.31073 0.32038 0.32300 0.32430 0.32841 0.32919 0.33177 0.33204 0.33487 0.33581 0.33655 0.33764 0.33798 0.33879 0.33999 0.34134 0.34257 0.34282 0.34362 0.34745 0.35510 0.35722 0.36369 0.37769 0.38543 0.39583 0.40975 0.41433 0.41524 0.42807 0.43674 0.45377 0.46038 0.47156 0.48908 0.49316 0.50856 0.51822 0.52691 0.84330 0.87152 RFO step: Lambda=-1.25799281D-08. 1 2 0.00118902 0.00000084 0.00000167 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.82754 2.84729 2.76207 1.87403 2.74933 1.87822 2.77712 1.88117 2.63131 2.79876 2.41585 2.71862 2.64076 1.95664 2.91841 2.90962 2.10458 2.94102 2.08542 2.89778 2.09403 2.08079 2.09927 2.08259 2.72259 2.68938 2.69120 2.77808 2.66020 2.06709 2.71456 2.86517 2.65199 2.86802 2.06721 2.08325 2.09186 2.09172 2.09232 2.08440 2.09255 2.08403 2.07668 2.08401 1.90631 1.89744 1.91840 1.90391 2.02078 2.18991 2.10867 1.97848 2.00495 1.90178 1.91790 1.79023 1.90927 1.93645 1.99408 2.04040 1.84091 1.77538 1.89758 1.91297 1.83484 1.94001 1.90021 1.98398 1.89399 1.90802 1.98377 1.80593 1.83838 1.93080 1.92539 1.97624 1.91574 1.94432 1.85469 1.91735 1.93300 1.89803 2.09148 2.12899 2.06271 2.07712 2.09970 2.10636 2.12938 2.08110 2.07174 2.09355 2.09076 2.09873 2.06390 2.11208 2.10712 2.13934 2.05209 2.09175 2.10523 1.98572 2.19224 1.94798 1.94195 1.94176 1.88534 1.88399 1.85919 1.95057 1.93792 1.95114 1.87954 1.86150 1.87919 1.92576 1.82553 1.92626 1.93987 1.90484 1.94080 -0.14997 -2.30387 1.87656 1.78634 -0.30859 -2.38715 -1.01583 -3.01240 1.14567 1.51747 -0.55227 -2.68276 -0.61741 1.51018 -2.70841 0.00980 -3.13167 -1.06785 3.12775 1.03882 1.48223 -2.77822 -0.57790 -1.53257 0.49016 2.69048 3.03215 -0.10871 -0.22802 2.91431 1.27623 -2.79218 -0.77450 -2.94640 -0.73162 1.28605 -0.88984 1.32494 -2.94057 2.68318 -1.47448 0.65238 0.55101 2.67654 -1.47979 -1.48619 0.63934 2.76619 2.82415 0.69342 -1.47815 0.63986 -1.49086 2.62075 -1.36649 2.78597 0.61440 -3.01709 1.12249 -0.97456 1.20010 -0.94351 -3.04056 -0.91895 -3.06256 1.12358 -3.12003 0.01746 0.02086 -3.12484 3.11364 -0.07553 -0.02723 3.06679 0.00096 3.14015 -3.13651 0.00268 -3.09786 0.04385 0.03955 -3.10192 0.01138 3.13494 -3.08288 0.04068 0.01089 3.13814 -3.11259 0.01466 0.00745 2.11490 -2.09815 3.13096 -1.04478 1.02536 -0.01698 3.12707 3.13891 -0.00023 1.04507 -3.13905 -1.04006 -2.11121 -0.01215 2.08684 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00074 -0.00086 -0.00067 -0.00042 -0.00044 -0.00040 -0.00042 -0.00003 0.00001 0.00001 0.00005 0.00009 0.00009 0.00007 0.00012 0.00011 -0.00067 -0.00064 -0.00064 -0.00076 -0.00073 -0.00073 -0.00074 -0.00071 -0.00071 0.00064 0.00065 0.00049 0.00058 0.00059 0.00043 0.00058 0.00058 0.00043 0.00012 0.00018 0.00018 0.00006 0.00012 0.00011 0.00006 0.00012 0.00011 0.00004 0.00012 0.00006 0.00014 -0.00005 -0.00018 -0.00007 -0.00020 -0.00001 0.00002 -0.00009 -0.00006 0.00017 0.00011 0.00025 0.00019 0.00003 0.00000 0.00016 0.00012 0.00002 0.00003 0.00005 0.00006 -0.00049 -0.00053 -0.00053 -0.00052 -0.00056 -0.00056 -0.00003 -0.00006 -0.00004 -0.00006 0.00012 0.00011 0.00013 0.00012 0.00011 0.00014 2.82756 2.84741 2.76202 1.87402 2.74931 1.87822 2.77713 1.88116 2.63124 2.79876 2.41587 2.71858 2.64073 1.95664 2.91844 2.90961 2.10461 2.94099 2.08541 2.89780 2.09400 2.08080 2.09927 2.08260 2.72257 2.68937 2.69119 2.77809 2.66021 2.06709 2.71455 2.86517 2.65201 2.86801 2.06722 2.08325 2.09187 2.09170 2.09233 2.08440 2.09255 2.08404 2.07668 2.08399 1.90626 1.89745 1.91842 1.90396 2.02080 2.18979 2.10882 1.97845 2.00498 1.90178 1.91784 1.79033 1.90921 1.93645 1.99414 2.04044 1.84084 1.77533 1.89760 1.91298 1.83494 1.94005 1.90011 1.98384 1.89404 1.90807 1.98382 1.80579 1.83827 1.93081 1.92543 1.97636 1.91574 1.94432 1.85470 1.91725 1.93308 1.89805 2.09151 2.12894 2.06274 2.07710 2.09969 2.10638 2.12937 2.08107 2.07179 2.09354 2.09076 2.09874 2.06390 2.11207 2.10712 2.13934 2.05209 2.09175 2.10522 1.98575 2.19221 1.94797 1.94193 1.94178 1.88532 1.88401 1.85919 1.95055 1.93794 1.95116 1.87954 1.86149 1.87919 1.92570 1.82552 1.92631 1.93983 1.90485 1.94086 -0.14879 -2.30260 1.87780 1.78519 -0.30969 -2.38829 -1.01575 -3.01247 1.14564 1.51655 -0.55320 -2.68367 -0.61758 1.50988 -2.70868 0.00991 -3.13163 -1.06962 3.12607 1.03705 1.48150 -2.77908 -0.57857 -1.53330 0.48930 2.68981 3.03173 -0.10915 -0.22841 2.91389 1.27619 -2.79217 -0.77450 -2.94636 -0.73153 1.28614 -0.88977 1.32506 -2.94045 2.68250 -1.47512 0.65174 0.55025 2.67581 -1.48052 -1.48694 0.63863 2.76548 2.82479 0.69407 -1.47766 0.64044 -1.49028 2.62118 -1.36591 2.78655 0.61483 -3.01697 1.12267 -0.97438 1.20016 -0.94339 -3.04044 -0.91889 -3.06244 1.12369 -3.11999 0.01758 0.02092 -3.12470 3.11359 -0.07570 -0.02730 3.06659 0.00095 3.14016 -3.13660 0.00262 -3.09770 0.04396 0.03980 -3.10173 0.01141 3.13494 -3.08273 0.04080 0.01091 3.13817 -3.11254 0.01473 0.00696 2.11437 -2.09868 3.13043 -1.04534 1.02480 -0.01701 3.12701 3.13887 -0.00029 1.04519 -3.13894 -1.03993 -2.11109 -0.01203 2.08698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.005317 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.483002e-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 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 22 22 22 10 11 8 30 9 31 12 33 19 22 19 11 13 29 9 10 23 11 24 12 25 26 27 28 14 15 18 19 16 32 17 20 18 21 34 35 36 37 38 39 40 41 42 43 1.4963 1.5067 1.4616 0.9917 1.4549 0.9939 1.4696 0.9955 1.3924 1.481 1.2784 1.4386 1.3974 1.0354 1.5444 1.5397 1.1137 1.5563 1.1036 1.5334 1.1081 1.1011 1.1109 1.1021 1.4407 1.4232 1.4241 1.4701 1.4077 1.0939 1.4365 1.5162 1.4034 1.5177 1.0939 1.1024 1.107 1.1069 1.1072 1.103 1.1073 1.1028 1.0989 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 8 9 12 19 11 11 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 8 8 12 1 1 1 7 7 9 4 4 4 10 10 27 7 7 14 13 13 18 13 13 16 15 15 17 16 16 18 14 14 17 5 5 6 16 16 16 35 35 36 17 17 17 38 38 39 5 5 5 41 41 42 1 2 3 4 5 7 7 7 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 30 31 33 22 13 29 29 9 10 23 10 23 23 8 11 24 11 24 24 8 12 25 12 25 25 7 9 26 9 26 26 10 27 28 27 28 28 14 15 15 18 19 19 16 32 32 17 20 20 18 21 21 17 34 34 6 14 14 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 109.2235 108.7151 109.9161 109.0862 115.7821 125.4724 120.8181 113.3586 114.8751 108.9639 109.8874 102.5727 109.3933 110.9503 114.2524 116.9064 105.4763 101.7217 108.7234 109.605 105.1288 111.1541 108.8739 113.6738 108.5176 109.3217 113.6614 103.4719 105.3314 110.6268 110.3166 113.23 109.7637 111.4012 106.2661 109.8559 110.753 108.7492 119.833 121.9822 118.1848 119.0101 120.3037 120.6857 122.0047 119.2384 118.7022 119.9517 119.7918 120.2484 118.2528 121.0131 120.729 122.5752 117.576 119.8486 120.6206 113.7735 125.6059 111.6107 111.2653 111.2547 108.022 107.9447 106.5236 111.7596 111.0348 111.7921 107.6899 106.6561 107.6695 110.3382 104.5952 110.3668 111.1465 109.1395 111.1996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 11 10 10 10 30 30 30 31 31 31 33 33 33 22 22 19 19 19 13 13 13 29 29 29 11 11 29 29 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 3 3 3 8 8 8 24 24 24 1 1 1 8 8 8 25 25 25 7 7 15 15 7 7 14 14 13 13 19 19 13 13 18 18 13 13 32 32 15 15 20 20 15 15 15 17 17 17 16 16 21 21 16 16 16 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 19 19 22 22 22 11 11 11 11 11 11 13 13 13 13 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 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 21 8 12 25 7 9 26 9 10 23 8 11 24 10 27 28 6 14 41 42 43 1 9 26 1 9 26 14 15 14 15 3 11 24 3 11 24 3 11 24 1 12 25 1 12 25 1 12 25 1 7 26 1 7 26 1 7 26 4 27 28 4 27 28 4 27 28 18 19 18 19 16 32 16 32 17 34 17 34 5 6 5 6 17 20 17 20 18 21 18 21 35 36 37 35 36 37 14 34 14 34 38 39 40 38 39 -8.5925 -132.0018 107.519 102.3498 -17.6807 -136.7736 -58.2025 -172.5979 65.6422 86.9447 -31.6426 -153.711 -35.3749 86.5268 -155.1803 0.5615 -179.4317 -61.1835 179.2069 59.5198 84.9258 -159.1805 -33.1115 -87.8095 28.0842 154.1532 173.7293 -6.2287 -13.0644 166.9777 73.1224 -159.98 -44.3758 -168.8166 -41.919 73.6853 -50.984 75.9136 -168.4822 153.7347 -84.4814 37.3786 31.5705 153.3544 -84.7856 -85.1527 36.6312 158.4911 161.8117 39.7301 -84.6918 36.6613 -85.4203 150.1578 -78.2941 159.6243 35.2024 -172.8663 64.314 -55.8379 68.7606 -54.0592 -174.211 -52.6519 -175.4717 64.3764 -178.7643 1.0004 1.1953 -179.04 178.3984 -4.3275 -1.5602 175.7139 0.055 179.9172 -179.7088 0.1534 -177.4946 2.5126 2.2661 -177.7267 0.652 179.619 -176.6362 2.3308 0.6237 179.8024 -178.3384 0.8402 0.4268 121.1747 -120.215 179.3906 -59.8614 58.7488 -0.9729 179.1679 179.846 -0.0131 59.8782 -179.8544 -59.5909 -120.9635 -0.6961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 290.1635999999998 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3.541292 0.000000 2.944500 6.312491 4.962173 6.610627 5.840033 5.049644 2.708654 4.946482 4.187156 4.431155 2.664465 5.196504 2.177764 3.449612 1.093856 2.158063 3.446399 3.896215 4.695720 2.710285 4.727312 7.121016 5.140330 4.559930 4.970963 2.168042 5.113984 5.161687 3.704427 6.776842 4.734812 0.000000 3.932256 2.227668 5.034873 0.995474 8.357936 6.209969 5.285322 2.609315 4.106947 2.471130 4.700004 2.026671 6.488457 7.342120 7.170135 8.481866 9.162740 8.630136 7.150407 9.368199 10.616683 8.593468 2.805511 4.400941 2.609140 5.615289 2.584354 2.869990 5.025036 3.039633 5.429147 6.822261 0.000000 6.667306 8.900112 6.875548 9.232679 2.354717 3.974597 4.612283 7.518020 7.001880 7.693814 5.934370 7.949847 3.447323 2.160357 3.897404 3.436219 2.166627 1.093922 2.696899 4.722439 2.746479 3.755766 6.938132 7.893436 8.668043 6.070466 7.167831 8.225209 4.650817 9.006187 5.986575 4.989760 9.348909 0.000000 5.084100 8.587748 7.191452 8.619606 7.172434 6.985136 4.958872 7.252617 6.470291 6.572192 4.982651 7.186439 4.051561 4.874490 2.629013 2.178375 3.483422 4.615401 6.320470 1.102411 4.075194 8.602790 7.458421 6.702704 6.980079 4.311432 7.122479 6.899878 5.908110 9.084647 6.935793 2.341385 8.956540 5.593764 0.000000 6.437649 9.752873 7.890153 10.014271 6.903683 7.232926 5.681346 8.373635 7.457472 7.925946 6.022187 8.562440 4.515147 4.891620 3.272705 2.177530 2.880106 4.202942 6.337690 1.106966 2.938397 8.374631 8.445904 7.780688 8.438221 5.355458 8.345380 8.390615 6.532594 10.123231 7.474988 3.501553 10.285681 4.980614 1.787675 0.000000 6.120089 9.641433 8.253570 9.362497 6.889030 7.200858 5.682492 8.230112 7.612488 7.559765 6.070513 7.897663 4.507590 4.872800 3.266978 2.177337 2.872472 4.182665 6.314354 1.106889 2.934691 8.353366 8.224190 8.031851 8.128542 5.620102 7.626814 7.569955 6.472612 10.136912 7.827561 3.472395 9.785516 4.955017 1.786735 1.774132 0.000000 7.726804 10.739262 8.599588 11.028360 5.793828 6.910825 6.287833 9.306006 8.470575 9.113267 7.117061 9.586423 4.917012 4.527523 4.229073 2.902095 2.185221 3.284269 5.745121 2.960851 1.107210 7.215325 9.090723 9.038708 9.843524 6.711262 9.095018 9.559436 6.851868 10.982032 7.932555 4.991313 11.260795 3.528105 4.024475 2.506397 3.073205 0.000000 7.945490 10.724385 8.695249 10.850330 4.711826 6.256878 6.268491 9.284846 8.651361 9.191350 7.362355 9.458177 4.899103 4.060200 4.635371 3.486087 2.172965 2.636665 4.996952 4.073504 1.103019 6.045314 8.863346 9.395207 10.062450 7.216670 8.786000 9.504403 6.590622 10.932674 7.901098 5.597241 11.090646 2.378736 5.158589 4.005332 3.996544 1.784593 0.000000 7.466401 10.645899 8.944109 10.445562 5.799642 6.895585 6.298098 9.184765 8.614156 8.800652 7.162886 9.002328 4.919491 4.523322 4.226630 2.900766 2.185720 3.276759 5.738969 2.945862 1.107332 7.214891 8.895565 9.260193 9.581260 6.926132 8.447791 8.849716 6.807243 11.004021 8.277588 4.968419 10.812647 3.515032 4.008889 3.054331 2.487927 1.776213 1.784459 0.000000 7.478286 7.761634 5.795263 8.840991 2.131913 2.687274 5.197711 6.846508 6.601905 7.791593 6.483880 8.066365 5.159342 4.105763 6.456419 6.877990 6.136117 4.755913 2.737200 8.378355 7.074825 1.102820 5.969836 7.610975 8.789867 7.068256 7.205196 8.833798 4.448816 7.437857 4.844952 7.322682 8.561409 4.388415 8.929507 8.712229 8.868873 7.678761 6.681634 7.879538 0.000000 8.393721 9.143574 7.329886 9.772931 2.054603 3.765870 6.153158 8.112105 7.945306 8.834884 7.554523 8.908803 5.772074 4.452324 6.906386 7.014220 5.987536 4.629252 3.310010 8.457486 6.615636 1.098933 7.187947 8.989745 9.894576 8.098888 7.940894 9.538660 5.505524 8.940594 6.354788 7.893163 9.645756 3.910368 9.174500 8.771757 8.754392 7.322988 5.993607 7.327789 1.816117 0.000000 7.221768 7.666991 6.328969 8.124576 2.132264 2.672275 5.222850 6.710048 6.812670 7.443865 6.550531 7.379230 5.161308 4.092732 6.448373 6.861437 6.113129 4.728861 2.725656 8.355160 7.044317 1.102809 5.698864 7.900407 8.516755 7.285562 6.383296 8.071133 4.398996 7.510095 5.423873 7.304443 7.990694 4.348804 8.909200 8.866879 8.660405 7.853682 6.646858 7.643428 1.797196 1.816684 0.000000 0.3689032 0.1608792 0.1308711 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 13037 LenP2D= 40522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.25D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 254 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1088.48753210229 -1088.52183880118 -0.034306698888 -1088.83048650858 -0.308647707408 -1088.81432517157 0.016161337011 -1088.89959356944 -0.085268397862 -1088.91066631901 -0.011072749574 -1088.91181427900 -0.001147959989 -1088.91203941836 -0.000225139359 -1088.91204648646 -0.000007068104 -1088.91204694705 -0.000000460585 -1088.91204682400 0.000000123049 -1088.91204742342 -0.000000599422 -1088.91204758738 -0.000000163962 -1088.91204762027 -0.000000032886 -1088.91204762179 -0.000000001519 -1088.91204762197 -0.000000000180 -1088.91204762195 0.000000000015 -1088.91204762 17 1.084916402993e+03 -6.384463707446e+03 2.292309687571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32276172e+00 1.97772006e-01 9.26465251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005891573 0.014558349 -0.020612355 -0.027380992 0.003459971 -0.000944178 0.007006048 0.006649814 0.030312264 -0.018641896 -0.019885512 -0.007189148 0.017241542 0.003246773 -0.002838127 -0.065999654 -0.013636712 0.011132808 -0.002388184 0.005946638 -0.000773153 0.000042407 0.004407195 -0.014765717 0.000330534 0.002096617 -0.009441482 0.000074895 -0.006347190 -0.003919988 0.005122416 0.001824381 0.002999178 0.006149195 -0.000055575 -0.010345433 -0.016227587 -0.002058773 0.009156849 0.001977904 -0.002052293 -0.000273724 -0.005530933 -0.002718414 0.000862200 -0.000251025 0.000497118 -0.001728773 0.003145535 0.000219412 -0.000088955 0.002197152 -0.008740782 0.000036314 0.049128468 0.017776783 -0.006922778 0.003925325 0.010558200 -0.001490040 0.009257010 0.000763874 -0.001090575 0.005517417 -0.002101586 -0.001092162 0.008059714 -0.000971871 0.000051280 0.000708534 -0.009639790 -0.006995206 0.001380000 -0.008089034 0.009765994 0.000106956 -0.007462714 0.009503198 0.003510797 0.003577155 0.001177072 0.000241011 0.005666155 0.006365261 0.009289591 0.006201699 0.000127257 -0.002173978 0.002662602 0.005838594 0.004255906 -0.001658493 -0.004923596 0.000425154 0.003188271 0.001318711 -0.006193119 0.000145354 0.006439075 -0.001424057 0.001913655 -0.000339301 -0.003827540 0.000460514 0.000429578 0.003925965 0.001159622 0.001788097 0.003227923 0.000597741 -0.002963570 0.003229842 0.004400408 0.002208428 -0.000313240 -0.003769674 0.000462503 0.002373393 0.003713375 -0.003767835 -0.003129780 -0.004668023 0.004000753 -0.000414766 -0.007065197 0.000567272 -0.003845454 -0.004770044 -0.002036591 0.065999654 0.010254202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.93871779153 -1088.93872914969 -0.000011358158 -1088.93872887409 0.000000275594 -1088.93872922731 -0.000000353220 -1088.93872924630 -0.000000018989 -1088.93872925101 -0.000000004708 -1088.93872925120 -0.000000000190 -1088.93872925121 -0.000000000009 -1088.93872925 8 1.083881821839e+03 -6.309013593792e+03 2.254961833379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816205 -18.784849 -18.778740 -18.771498 -18.770905 -18.744733 -14.025560 -10.039381 -9.998101 -9.972186 -9.969272 -9.968301 -9.958577 -9.955568 -9.937532 -9.930220 -9.928261 -9.917314 -9.913718 -9.909411 -9.901558 -9.898316 -1.016947 -0.967099 -0.945500 -0.939156 -0.936394 -0.911766 -0.867329 -0.789086 -0.731243 -0.717948 -0.706268 -0.686442 -0.672084 -0.641178 -0.629318 -0.605284 -0.577156 -0.566608 -0.541731 -0.538463 -0.528588 -0.500418 -0.488049 -0.476859 -0.457622 -0.452493 -0.439183 -0.435627 -0.431109 -0.430145 -0.409508 -0.407647 -0.401256 -0.398637 -0.394817 -0.382260 -0.376936 -0.374020 -0.371667 -0.361435 -0.359254 -0.350502 -0.348672 -0.340724 -0.332134 -0.325981 -0.323341 -0.314655 -0.309172 -0.305822 -0.283223 -0.275201 -0.268809 -0.262522 -0.254390 -0.244471 -0.232393 -0.227757 -0.221573 -0.206215 -0.189987 -0.088800 -0.036558 -0.001863 0.004558 0.033386 0.037039 0.054914 0.069818 0.075472 0.079094 0.089575 0.091890 0.096848 0.104265 0.109603 0.115026 0.116955 0.121597 0.133975 0.134313 0.138118 0.140260 0.148132 0.149574 0.152248 0.158821 0.163514 0.166094 0.169232 0.177335 0.183170 0.188322 0.191504 0.196629 0.205681 0.210098 0.214705 0.216941 0.224997 0.227294 0.235435 0.239210 0.246116 0.248974 0.254543 0.257234 0.272610 0.274922 0.283269 0.285738 0.290131 0.298319 0.308466 0.310688 0.318443 0.323887 0.326756 0.344063 0.347164 0.356069 0.362352 0.362836 0.372172 0.375268 0.381072 0.387884 0.397139 0.402373 0.407588 0.412004 0.416618 0.427582 0.432409 0.437103 0.446004 0.451251 0.453829 0.468893 0.481734 0.491931 0.501271 0.505565 0.526278 0.534226 0.535691 0.560023 0.563489 0.580676 0.600443 0.624160 0.630795 0.649254 0.654875 0.679557 0.681444 0.698544 0.719550 0.734120 0.737948 0.758144 0.774377 0.778840 0.790260 0.802678 0.829448 0.835693 0.841896 0.854382 0.857350 0.869907 0.884831 0.894818 0.901368 0.919691 0.933738 0.946743 0.963610 0.969734 0.980418 0.991944 1.000986 1.009900 1.015763 1.026333 1.033782 1.040825 1.054993 1.070980 1.075528 1.083770 1.088968 1.101086 1.106697 1.131392 1.138869 1.147245 1.151897 1.174782 1.179181 1.198357 1.219731 1.233314 1.252778 1.284047 1.325281 1.353596 1.356903 1.367610 1.381866 1.457606 1.540888 1.664501 1.691512 1.715093 1.753508 1.758044 1.820150 22.275840 22.424688 22.493058 22.500590 22.514674 22.574362 22.582119 22.617240 22.619024 22.627270 22.634074 22.647324 22.707126 22.722891 22.804061 31.549805 41.486161 41.499048 41.508816 41.521917 41.554880 41.564793 29.115989 29.118129 29.118015 29.117316 29.117312 29.119065 22.043985 15.956434 15.959821 15.957320 15.957777 15.955564 15.958482 15.957841 15.959008 15.955277 15.952897 15.954905 15.953391 15.953042 15.955592 15.955949 2.471513 2.274176 2.559104 2.526965 2.753229 2.544454 2.011024 1.553241 1.622561 1.884052 1.644152 1.620984 1.598207 1.545689 1.582080 1.649527 1.627260 1.582167 1.561926 1.385239 1.675271 1.601711 1.601139 1.565881 1.434572 1.624573 1.581701 1.565256 1.454971 1.372027 1.489774 1.541546 1.501084 1.658291 0.950816 1.392214 1.501835 1.325950 1.351148 1.016579 1.573823 1.198127 1.257215 1.373360 1.473211 1.638021 1.999360 1.773021 2.188580 1.761928 1.856589 2.039496 2.190742 1.965865 2.243245 2.443054 1.344557 2.188329 2.284592 2.201661 1.649140 1.888931 1.579778 1.843649 1.947532 1.966257 1.900606 1.864396 1.576560 1.126998 1.500051 1.398772 1.625366 1.259091 1.776421 1.106692 1.665554 1.712721 1.446689 1.509656 1.422511 1.104780 1.363906 1.665265 1.928644 1.556972 1.777883 1.250572 1.139195 1.958328 1.635767 1.522221 1.792035 1.132550 1.482526 1.833964 1.825117 1.466083 1.509826 1.959528 1.886093 1.284612 1.460687 1.468641 1.829074 1.796368 1.773714 1.267176 1.805255 1.864420 1.530170 1.605069 1.750173 1.616018 1.960422 2.111178 1.496906 1.523895 1.931963 1.726913 1.943965 1.922324 1.783128 2.037611 2.028170 2.036383 2.075100 2.305681 2.097203 1.847605 2.211510 2.119975 2.190050 1.935413 2.333966 1.816454 2.140270 2.351909 2.238373 1.747014 2.421113 1.719918 1.826237 1.940125 1.932126 1.744153 1.816872 2.432243 2.764343 2.369584 3.162388 2.564080 2.517575 2.188279 2.477298 2.598424 2.540741 2.426313 2.554580 2.555179 2.422164 2.538909 2.527940 2.697498 2.717899 2.807566 2.695669 2.819563 2.766563 3.121262 2.721517 2.890681 2.585998 2.831792 2.801126 2.928024 2.845580 2.822209 2.850977 2.865848 2.916071 2.538273 2.876949 2.854033 2.926047 2.787336 2.633823 2.918903 2.791405 2.761497 2.808390 2.839301 2.830680 2.793503 2.728859 2.865078 2.580808 3.014268 3.024182 2.830879 2.948484 2.980487 2.990522 2.862251 3.188929 2.967174 2.949650 2.916242 2.822098 3.124518 3.044746 4.188749 4.881612 4.932780 4.827599 5.295202 4.927186 5.143955 57.412004 57.414660 57.410059 57.390748 57.410327 57.403277 57.402615 57.407523 57.390318 57.387604 57.384524 57.392768 57.393181 57.399183 57.385147 80.072405 105.852239 105.849485 105.847551 105.844487 105.840188 105.842506 1.083881821839D+03 PT18705.800S 2018-03-17T15:02:14.000+01:00 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 39 40 41 42 43 O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.224465 -0.436396 -0.425023 -0.423193 -0.283745 -0.287167 -0.458431 -0.153139 -0.216552 -0.117866 -0.148614 -0.375253 0.378059 0.025341 -0.602020 0.396520 0.402054 -0.569020 0.189873 -0.828954 -0.832619 -0.499521 0.231317 0.269963 0.282067 0.242750 0.213037 0.240383 0.348309 0.349826 0.357875 0.231172 0.341361 0.280284 0.237864 0.230678 0.232147 0.224533 0.239297 0.225355 0.237495 0.231728 0.242693 0.00000 -18.74473 -14.02556 -10.03938 -9.99810 -9.97219 -9.96927 -9.96830 -9.95858 -9.95557 -9.93753 -9.93022 -9.92826 -9.91731 -9.91372 -9.90941 -9.90156 -9.89832 -1.01695 -0.96710 -0.94550 -0.93916 -0.93639 -0.91177 -0.86733 -0.78909 -0.73124 -0.71795 -0.70627 -0.68644 -0.67208 -0.64118 -0.62932 -0.60528 -0.57716 -0.56661 -0.54173 -0.53846 -0.52859 -0.50042 -0.48805 -0.47686 -0.45762 -0.45249 -0.43918 -0.43563 -0.43111 -0.43014 -0.40951 -0.40765 -0.40126 -0.39864 -0.39482 -0.38226 -0.37694 -0.37402 -0.37167 -0.36144 -0.35925 -0.35050 -0.34867 -0.34072 -0.33213 -0.32598 -0.32334 -0.31466 -0.30917 -0.30582 -0.28322 -0.27520 -0.26881 -0.26252 -0.25439 -0.24447 -0.23239 -0.22776 -0.22157 -0.20622 -0.18999 -0.08880 -0.03656 -0.00186 0.00456 0.03339 0.03704 0.05491 0.06982 0.07547 0.07909 0.08957 0.09189 0.09685 0.10427 0.10960 0.11503 0.11695 0.12160 0.13398 0.13431 0.13812 0.14026 0.14813 0.14957 0.15225 0.15882 0.16351 0.16609 0.16923 0.17733 0.18317 0.18832 0.19150 0.19663 0.20568 0.21010 0.21471 0.21694 0.22500 0.22729 0.23543 0.23921 0.24612 0.24897 0.25454 0.25723 0.27261 0.27492 0.28327 0.28574 0.29013 0.29832 0.30847 0.31069 0.31844 0.32389 0.32676 0.34406 0.34716 0.35607 0.36235 0.36284 0.37217 0.37527 0.38107 0.38788 0.39714 0.40237 0.40759 0.41200 0.41662 0.42758 0.43241 0.43710 0.44600 0.45125 0.45383 0.46889 0.48173 0.49193 0.50127 0.50556 0.52628 0.53423 0.53569 0.56002 0.56349 0.58068 0.60044 0.62416 0.63079 0.64925 0.65487 0.67956 0.68144 0.69854 0.71955 0.73412 0.73795 0.75814 0.77438 0.77884 0.79026 0.80268 0.82945 0.83569 0.84190 0.85438 0.85735 0.86991 0.88483 0.89482 0.90137 0.91969 0.93374 0.94674 0.96361 0.96973 0.98042 0.99194 1.00099 1.00990 1.01576 1.02633 1.03378 1.04083 1.05499 1.07098 1.07553 1.08377 1.08897 1.10109 1.10670 1.13139 1.13887 1.14725 1.15190 1.17478 1.17918 1.19836 1.21973 1.23331 1.25278 1.28405 1.32528 1.35360 1.35690 1.36761 1.38187 1.45761 1.54089 1.66450 1.69151 1.71509 1.75351 1.75804 1.82015 22.27584 22.42469 22.49306 22.50059 22.51467 22.57436 22.58212 22.61724 22.61902 22.62727 22.63407 22.64732 22.70713 22.72289 22.80406 31.54980 41.48616 41.49905 41.50882 41.52192 41.55488 41.56479 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13248 0.85923 0.95176 0.92215 1.04577 1.26080 1.07614 0.26425 0.41255 0.32333 1.13233 0.85948 0.94259 0.91862 1.04520 1.30348 1.09478 0.35115 0.48591 0.32485 1.13234 0.85946 0.94532 0.90920 1.12829 1.22544 1.08818 0.33805 0.42949 0.37806 1.13235 0.85951 0.94595 0.90492 1.03594 1.29123 1.10955 0.31565 0.50095 0.35567 1.13238 0.85930 0.94992 0.89382 1.16993 1.01405 1.23612 0.37185 0.21063 0.44360 1.13248 0.85923 0.96381 0.87795 1.05878 1.25061 1.07847 0.25445 0.44666 0.41745 1.15908 0.83112 0.81372 0.74539 0.95204 1.01217 1.16947 0.09093 0.16888 0.48259 1.17442 0.81404 0.74116 0.55231 0.74163 0.92958 0.88720 0.04814 0.17005 0.07303 1.17441 0.81394 0.73629 0.59415 0.89607 0.89154 0.77214 0.15475 0.14489 0.07550 1.17445 0.81400 0.74725 0.54614 0.78589 0.86607 0.89893 0.09543 0.11986 0.02905 1.17445 0.81407 0.74405 0.58205 0.84680 0.92402 0.75830 0.05677 0.20263 0.06016 1.17442 0.81419 0.74863 0.60718 0.75913 0.89668 0.92951 0.07237 0.17162 0.14990 1.17440 0.81388 0.76628 0.33596 0.84168 0.92877 0.79524 -0.07497 -0.06697 0.13043 1.17422 0.81392 0.74109 0.47452 0.91821 0.86862 0.86063 -0.08945 -0.03137 0.21500 1.17429 0.81399 0.74491 0.55740 0.92949 0.89683 0.82078 0.14103 0.23816 0.26286 1.17445 0.81384 0.75842 0.42800 0.91898 0.88337 0.75843 -0.17493 -0.11050 0.16097 1.17435 0.81394 0.74973 0.41020 0.89092 0.89758 0.80407 -0.12766 -0.15771 0.16945 1.17438 0.81389 0.75141 0.59252 0.91895 0.92478 0.76773 0.22426 0.16520 0.22056 1.17461 0.81380 0.79907 0.25843 0.80738 0.87642 0.76405 0.07595 0.06535 0.16461 1.17418 0.81429 0.72277 0.73892 0.93723 0.88249 0.91528 0.24557 0.17121 0.21391 1.17419 0.81430 0.72199 0.73645 0.87577 0.93472 0.92105 0.16398 0.25146 0.22578 1.17437 0.81431 0.75222 0.67140 0.97554 0.71168 0.94014 0.19118 0.08197 0.18379 0.51366 0.26586 0.51317 0.21742 0.51174 0.24059 0.51827 0.23147 0.51383 0.29954 0.51523 0.25560 0.47190 0.18243 0.48002 0.15367 0.47858 0.16696 0.51660 0.21903 0.47726 0.15549 0.51323 0.21223 0.51190 0.25013 0.50698 0.26381 0.50686 0.26175 0.50838 0.26654 0.51182 0.25318 0.50827 0.26606 0.50996 0.24847 0.51290 0.25275 0.50968 0.24705 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 42 43 O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.248474 -0.458385 -0.433820 -0.451721 -0.281597 -0.339896 -0.425390 -0.131562 -0.253668 -0.077079 -0.163291 -0.323644 0.355296 0.054623 -0.579735 0.388961 0.375122 -0.553676 0.200348 -0.815853 -0.819696 -0.496592 0.220488 0.269407 0.247670 0.250259 0.186632 0.229167 0.345672 0.366315 0.354464 0.264364 0.367250 0.274544 0.237961 0.229204 0.231387 0.225083 0.235006 0.225672 0.241562 0.234349 0.243271 0.00000 1.99006087e+00 -9.22797665e-02 8.37599145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0582 -0.2346 2.1290 5.4930 -136.7325 -114.1823 -140.1817 -0.2960 -13.3494 -8.7437 -6.3671 16.1832 -9.8162 -0.2960 -13.3494 -8.7437 167.2632 -87.5010 -36.3963 48.1117 -9.7270 56.5779 53.2135 -26.5374 9.4688 -2.7031 -7591.8362 -2173.3089 -1404.0401 -104.1505 -541.0804 -251.0659 277.2558 -105.7490 297.9967 -1466.4521 -1605.9906 -597.3516 -30.9508 -11.7339 -85.5560 0 -1088.9387293 9.458E-9 8.274E-6 -4.7337497,12.0318296,-7.2980799,-0.2200586,-9.9249377,-6.5007247 C01 [X(C15H21N1O6)] 1.9900609 -0.0922798 0.8375991 @ -0.000007523 0.000007264 -0.000025829 0.000006831 -0.000004490 -0.000006972 -0.000019802 0.000009228 -0.000002596 0.000002670 -0.000008102 -0.000000079 -0.000000898 0.000011420 0.000019938 0.000018358 0.000003767 -0.000001153 -0.000014538 0.000007737 -0.000002583 -0.000001247 0.000006353 -0.000016315 -0.000015778 -0.000014570 -0.000007222 -0.000008510 -0.000004932 0.000009945 0.000033744 -0.000003317 0.000023468 0.000012565 -0.000002821 -0.000006507 0.000011171 -0.000004799 -0.000000943 0.000001548 0.000011391 0.000003812 -0.000009136 -0.000002493 0.000006975 0.000010022 -0.000002229 0.000004931 -0.000006547 0.000011034 -0.000000793 -0.000009096 -0.000003431 0.000007029 -0.000014644 -0.000011263 -0.000005747 -0.000001800 0.000004277 -0.000002406 0.000002895 -0.000001533 0.000005723 -0.000003172 -0.000009438 -0.000009240 -0.000002039 -0.000006228 -0.000003357 -0.000007364 -0.000001156 -0.000000185 0.000006335 -0.000001724 -0.000008642 -0.000002136 0.000003937 -0.000000623 0.000003833 0.000001446 0.000001120 0.000006482 -0.000002055 -0.000010259 0.000001070 -0.000010967 -0.000009046 -0.000002779 -0.000001379 -0.000011435 0.000011375 -0.000004414 -0.000007300 -0.000001815 -0.000000420 -0.000000945 -0.000001817 -0.000004284 -0.000011369 0.000001247 0.000002233 0.000006426 0.000000628 -0.000001254 0.000002951 -0.000003560 0.000003194 0.000007935 0.000003001 0.000001387 0.000010115 -0.000002590 0.000003414 0.000008520 -0.000000870 0.000005343 0.000007492 0.000001634 0.000003904 0.000010071 0.000002735 0.000002696 0.000004422 -0.000000027 0.000003057 0.000003676 -0.000000457 0.000004217 0.000006995 290.1635999999998 AuxInfo=1/0/N:21,20,22,18,15,12,17,16,14,13,10,8,9,11,19,7,4,2,3,6,5,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,20.1/rA:43OOOOOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s7s9;s4s10;s7;s13;s13;s15;s16;s14s17;s5s6s14;s16;s17;s5;s8;s9;s10;s11;s12;s12;s7;s2;s3;s15;s4;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000270081 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1635999999998 0 1 AuxInfo=1/0/N:21,20,22,18,15,12,17,16,14,13,10,8,9,11,19,7,4,2,3,6,5,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,20.1/rA:43OOOOOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s7s9;s4s10;s7;s13;s13;s15;s16;s14s17;s5s6s14;s16;s17;s5;s8;s9;s10;s11;s12;s12;s7;s2;s3;s15;s4;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32345.inp" -scrdir="/scratch/" chk=000270081-Freq.chk nprocshared=4 mem=3GB #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 000270081 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000288 0.000071 0.070644 0.026312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.084301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1881.2311945444 262 612 262 83 83 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 43 43 43 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 0 0 290.1635999999998 AuxInfo=1/0/N:21,20,22,18,15,12,17,16,14,13,10,8,9,11,19,7,4,2,3,6,5,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,20.1/rA:43OOOOOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s7s9;s4s10;s7;s13;s13;s15;s16;s14s17;s5s6s14;s16;s17;s5;s8;s9;s10;s11;s12;s12;s7;s2;s3;s15;s4;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655544 0.000000 3.745026 3.177484 0.000000 3.781091 3.057089 5.594649 0.000000 6.541156 7.812821 5.883961 8.420192 0.000000 4.808048 5.514354 3.823815 6.406617 2.320901 0.000000 2.465712 4.489070 2.866323 5.354227 4.261375 2.656359 0.000000 2.410822 1.461626 2.519436 3.082746 6.609789 4.383491 3.069821 0.000000 2.405190 2.533850 1.454884 4.523106 6.304986 4.219658 2.463592 1.544358 0.000000 1.496272 2.443302 3.750356 2.456655 7.173619 5.158293 3.341913 1.539705 2.406438 0.000000 1.506721 3.742336 2.566738 4.803525 5.691642 3.938758 1.438631 2.404947 1.556322 2.448187 0.000000 2.499259 3.229358 4.966296 1.469589 7.376699 5.487338 4.133120 2.572582 3.773134 1.533440 3.643227 0.000000 3.326976 5.868523 4.091389 6.422875 3.734535 2.948889 1.397431 4.430413 3.787272 4.470978 2.521065 5.082192 0.000000 4.625021 6.778220 4.847635 7.293373 2.398007 2.446204 2.455946 5.383059 4.855977 5.605379 3.813451 6.017484 1.440732 0.000000 3.509234 6.645650 5.007837 6.985826 4.853358 4.366152 2.466764 5.216412 4.475888 4.912359 2.989075 5.559533 1.423160 2.457226 0.000000 4.846297 8.041831 6.294988 8.233461 5.038629 5.176529 3.758116 6.603632 5.864863 6.260655 4.394606 6.782068 2.476010 2.850930 1.407720 0.000000 5.824509 8.734646 6.812901 8.942113 4.161021 4.919825 4.276637 7.285211 6.609975 7.125229 5.250694 7.522302 2.879450 2.479853 2.462592 1.436481 0.000000 5.698119 8.156470 6.173792 8.495879 2.759074 3.711426 3.745528 6.738266 6.160718 6.814884 4.986255 7.159027 2.468584 1.424121 2.803697 2.437510 1.403373 0.000000 5.175082 6.544329 4.656243 7.223055 1.392429 1.278411 2.878350 5.285350 4.950196 5.823070 4.306811 6.135232 2.524744 1.470098 3.810203 4.320974 3.817279 2.515185 0.000000 5.568056 8.999110 7.400003 9.041704 6.519046 6.666617 4.996003 7.601644 6.828872 7.047731 5.323891 7.580686 3.855207 4.366885 2.530100 1.516186 2.560588 3.832257 5.836914 0.000000 7.258195 10.248748 8.289500 10.347506 5.069809 6.245728 5.794241 8.796897 8.114295 8.584760 6.741071 8.916490 4.397125 3.866549 3.858305 2.571657 1.517691 2.539585 5.052181 2.982301 0.000000 7.403209 8.045859 6.280553 8.752975 1.481042 2.697914 5.181626 7.024043 6.882122 7.788208 6.556611 7.905217 4.956646 3.753607 6.195169 6.493256 5.641218 4.239642 2.434397 7.984936 6.499222 0.000000 2.887172 2.117579 2.723525 3.227039 5.806887 3.552328 2.873906 1.113695 2.183478 2.199378 2.760601 2.689010 4.180584 4.881280 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2.732235 4.190081 5.820456 2.069181 7.929625 6.225502 4.661452 3.522045 4.524794 2.182567 4.121943 1.102060 5.403636 6.396089 5.628145 6.746768 7.579714 7.392725 6.708588 7.362175 8.892005 8.580490 3.721739 4.876039 2.543668 4.819103 1.798782 0.000000 3.037397 4.256407 2.746229 5.180231 3.782409 1.808383 1.035408 2.919997 2.638922 3.513220 2.160553 4.110336 2.042607 2.554421 3.340527 4.513190 4.777951 3.967426 2.409796 5.852920 6.270651 4.471017 2.378101 3.706453 4.498211 3.006445 3.556624 4.808541 0.000000 4.349380 0.991691 2.872392 3.932380 7.740887 5.424539 4.728634 2.012454 2.713044 3.303686 4.123312 4.113907 6.125120 6.919098 7.017779 8.401536 9.002241 8.326583 6.535117 9.437070 10.518952 7.846189 2.414014 2.885889 3.434146 4.916143 4.380106 5.118443 4.380284 0.000000 3.907804 3.819503 0.993913 5.908004 4.908513 2.912659 2.383097 2.934259 2.022305 4.100830 2.613404 5.150710 3.479696 4.023123 4.568515 5.772240 6.118414 5.357217 3.717234 7.001065 7.578460 5.316121 2.791154 2.854102 4.763773 3.178663 4.912831 5.995473 2.093183 3.541293 0.000000 2.944500 6.312491 4.962173 6.610627 5.840034 5.049644 2.708654 4.946481 4.187155 4.431154 2.664465 5.196504 2.177765 3.449613 1.093856 2.158064 3.446400 3.896215 4.695720 2.710286 4.727313 7.121016 5.140329 4.559929 4.970963 2.168041 5.113984 5.161686 3.704427 6.776842 4.734812 0.000000 3.932255 2.227668 5.034872 0.995475 8.357936 6.209968 5.285322 2.609314 4.106947 2.471129 4.700004 2.026671 6.488457 7.342120 7.170134 8.481865 9.162739 8.630135 7.150406 9.368199 10.616683 8.593467 2.805511 4.400940 2.609139 5.615288 2.584353 2.869990 5.025036 3.039632 5.429147 6.822260 0.000000 6.667306 8.900113 6.875548 9.232679 2.354716 3.974598 4.612283 7.518020 7.001881 7.693814 5.934370 7.949847 3.447323 2.160358 3.897404 3.436219 2.166627 1.093922 2.696899 4.722439 2.746480 3.755766 6.938132 7.893436 8.668044 6.070466 7.167832 8.225210 4.650817 9.006188 5.986575 4.989761 9.348909 0.000000 5.084100 8.587748 7.191451 8.619606 7.172434 6.985136 4.958872 7.252616 6.470290 6.572192 4.982650 7.186439 4.051561 4.874489 2.629012 2.178376 3.483422 4.615401 6.320470 1.102411 4.075195 8.602790 7.458420 6.702703 6.980079 4.311432 7.122478 6.899877 5.908109 9.084647 6.935793 2.341385 8.956539 5.593764 0.000000 6.437649 9.752873 7.890154 10.014271 6.903684 7.232927 5.681346 8.373635 7.457471 7.925946 6.022186 8.562440 4.515147 4.891620 3.272704 2.177530 2.880106 4.202942 6.337690 1.106966 2.938398 8.374630 8.445904 7.780688 8.438221 5.355458 8.345380 8.390615 6.532594 10.123231 7.474988 3.501553 10.285680 4.980614 1.787675 0.000000 6.120090 9.641434 8.253570 9.362497 6.889031 7.200859 5.682493 8.230112 7.612488 7.559765 6.070513 7.897664 4.507591 4.872800 3.266979 2.177338 2.872472 4.182665 6.314354 1.106889 2.934691 8.353366 8.224191 8.031851 8.128543 5.620102 7.626814 7.569955 6.472612 10.136912 7.827562 3.472396 9.785516 4.955018 1.786735 1.774132 0.000000 7.726804 10.739262 8.599589 11.028360 5.793828 6.910825 6.287833 9.306006 8.470575 9.113267 7.117061 9.586423 4.917012 4.527523 4.229073 2.902094 2.185222 3.284268 5.745120 2.960852 1.107210 7.215325 9.090723 9.038708 9.843524 6.711263 9.095018 9.559436 6.851868 10.982032 7.932555 4.991314 11.260795 3.528104 4.024475 2.506398 3.073205 0.000000 7.945490 10.724385 8.695249 10.850330 4.711826 6.256879 6.268491 9.284846 8.651361 9.191350 7.362355 9.458177 4.899103 4.060200 4.635371 3.486087 2.172966 2.636665 4.996952 4.073505 1.103019 6.045314 8.863346 9.395207 10.062451 7.216671 8.786000 9.504403 6.590622 10.932675 7.901099 5.597242 11.090646 2.378737 5.158589 4.005333 3.996544 1.784593 0.000000 7.466401 10.645900 8.944109 10.445562 5.799642 6.895586 6.298098 9.184764 8.614156 8.800652 7.162886 9.002328 4.919491 4.523323 4.226630 2.900766 2.185720 3.276759 5.738969 2.945862 1.107332 7.214891 8.895565 9.260192 9.581260 6.926132 8.447791 8.849716 6.807243 11.004021 8.277588 4.968420 10.812646 3.515032 4.008889 3.054331 2.487927 1.776213 1.784459 0.000000 7.478285 7.761634 5.795262 8.840991 2.131913 2.687274 5.197710 6.846507 6.601905 7.791593 6.483880 8.066364 5.159341 4.105762 6.456419 6.877990 6.136116 4.755913 2.737199 8.378355 7.074825 1.102820 5.969836 7.610974 8.789867 7.068255 7.205195 8.833798 4.448816 7.437857 4.844952 7.322682 8.561408 4.388415 8.929506 8.712229 8.868873 7.678760 6.681634 7.879538 0.000000 8.393721 9.143574 7.329886 9.772931 2.054603 3.765870 6.153157 8.112105 7.945306 8.834883 7.554523 8.908803 5.772074 4.452324 6.906386 7.014219 5.987536 4.629253 3.310010 8.457487 6.615637 1.098933 7.187946 8.989745 9.894576 8.098888 7.940894 9.538660 5.505524 8.940594 6.354787 7.893164 9.645756 3.910369 9.174500 8.771758 8.754393 7.322989 5.993608 7.327790 1.816116 0.000000 7.221768 7.666991 6.328969 8.124575 2.132264 2.672275 5.222850 6.710047 6.812670 7.443865 6.550531 7.379230 5.161308 4.092732 6.448374 6.861437 6.113129 4.728862 2.725657 8.355160 7.044318 1.102810 5.698864 7.900407 8.516756 7.285562 6.383297 8.071133 4.398996 7.510095 5.423873 7.304444 7.990694 4.348805 8.909200 8.866879 8.660405 7.853682 6.646858 7.643429 1.797196 1.816684 0.000000 C15H21NO6 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 0 0 290.1635999999998 AuxInfo=1/0/N:21,20,22,18,15,12,17,16,14,13,10,8,9,11,19,7,4,2,3,6,5,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,20.1/rA:43OOOOOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s7s9;s4s10;s7;s13;s13;s15;s16;s14s17;s5s6s14;s16;s17;s5;s8;s9;s10;s11;s12;s12;s7;s2;s3;s15;s4;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3689033 0.1608792 0.1308711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 13037 LenP2D= 40522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.25D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1088.53819363972 -1088.54196145720 -0.003767817475 -1088.83514163106 -0.293180173867 -1088.76519681901 0.069944812051 -1088.92294819242 -0.157751373409 -1088.93710729219 -0.014159099769 -1088.93831627614 -0.001208983946 -1088.93873444668 -0.000418170542 -1088.93874700826 -0.000012561583 -1088.93879171748 -0.000044709222 -1088.93879448835 -0.000002770862 -1088.93879248460 0.000002003747 -1088.93879574669 -0.000003262094 -1088.93879588397 -0.000000137273 -1088.93879589009 -0.000000006125 -1088.93879589021 -0.000000000115 -1088.93879589025 -0.000000000042 -1088.93879589 17 1.083881505380e+03 -6.309013165170e+03 2.254961669355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.64D+02 1.29D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.00D+02 3.37D+00. 129 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.92D-01 6.01D-02. 129 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.90D-04 1.39D-03. 85 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.55D-08 2.32D-05. 8 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.57D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.53D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 611 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.439 -12.045 224.764 11.026 3.684 130.480 437.148 -23.130 413.205 30.899 11.620 208.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5560.500S 2018-03-17T15:25:31.000+01:00 -18.81621 -18.78486 -18.77876 -18.77150 -18.77093 -18.74473 -14.02555 -10.03938 -9.99811 -9.97219 -9.96928 -9.96830 -9.95858 -9.95558 -9.93753 -9.93021 -9.92826 -9.91731 -9.91371 -9.90940 -9.90156 -9.89831 -1.01695 -0.96711 -0.94551 -0.93917 -0.93639 -0.91176 -0.86732 -0.78908 -0.73124 -0.71795 -0.70627 -0.68644 -0.67208 -0.64118 -0.62932 -0.60528 -0.57716 -0.56661 -0.54173 -0.53847 -0.52859 -0.50042 -0.48805 -0.47686 -0.45762 -0.45249 -0.43918 -0.43563 -0.43111 -0.43015 -0.40951 -0.40765 -0.40126 -0.39864 -0.39482 -0.38226 -0.37693 -0.37402 -0.37167 -0.36144 -0.35925 -0.35050 -0.34867 -0.34072 -0.33213 -0.32598 -0.32335 -0.31466 -0.30918 -0.30582 -0.28323 -0.27521 -0.26881 -0.26252 -0.25440 -0.24447 -0.23239 -0.22776 -0.22158 -0.20621 -0.18998 -0.08879 -0.03656 -0.00186 0.00454 0.03338 0.03703 0.05491 0.06981 0.07547 0.07908 0.08957 0.09189 0.09684 0.10427 0.10960 0.11503 0.11696 0.12160 0.13398 0.13431 0.13812 0.14026 0.14813 0.14957 0.15225 0.15883 0.16352 0.16610 0.16922 0.17734 0.18317 0.18832 0.19150 0.19662 0.20568 0.21010 0.21470 0.21694 0.22498 0.22730 0.23544 0.23919 0.24611 0.24898 0.25454 0.25722 0.27255 0.27493 0.28326 0.28575 0.29016 0.29832 0.30846 0.31066 0.31844 0.32388 0.32679 0.34405 0.34717 0.35605 0.36235 0.36286 0.37215 0.37527 0.38106 0.38785 0.39715 0.40235 0.40760 0.41198 0.41663 0.42751 0.43243 0.43709 0.44599 0.45126 0.45383 0.46886 0.48174 0.49194 0.50124 0.50554 0.52627 0.53421 0.53568 0.56002 0.56348 0.58069 0.60043 0.62417 0.63079 0.64925 0.65488 0.67957 0.68144 0.69854 0.71955 0.73412 0.73795 0.75815 0.77438 0.77884 0.79026 0.80275 0.82945 0.83571 0.84190 0.85439 0.85735 0.86991 0.88483 0.89482 0.90138 0.91969 0.93373 0.94675 0.96360 0.96974 0.98041 0.99195 1.00098 1.00989 1.01575 1.02634 1.03378 1.04084 1.05502 1.07098 1.07550 1.08377 1.08894 1.10109 1.10668 1.13139 1.13885 1.14724 1.15190 1.17474 1.17917 1.19837 1.21974 1.23333 1.25278 1.28404 1.32528 1.35358 1.35690 1.36760 1.38186 1.45764 1.54089 1.66450 1.69151 1.71508 1.75348 1.75805 1.82010 22.27584 22.42468 22.49306 22.50059 22.51466 22.57435 22.58211 22.61725 22.61902 22.62726 22.63407 22.64732 22.70713 22.72290 22.80407 31.54982 41.48616 41.49904 41.50881 41.52191 41.55487 41.56478 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 42 43 O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.248319 -0.458349 -0.433785 -0.451726 -0.281579 -0.339857 -0.425120 -0.131603 -0.253566 -0.077568 -0.163333 -0.323418 0.354891 0.054672 -0.579525 0.388887 0.375318 -0.553663 0.200284 -0.815850 -0.819727 -0.496586 0.220533 0.269383 0.247743 0.250135 0.186615 0.229148 0.345635 0.366314 0.354468 0.264263 0.367254 0.274534 0.237959 0.229196 0.231383 0.225080 0.235009 0.225668 0.241575 0.234335 0.243292 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 O O O O O O N C C C C C C C C C C C C C C C -0.248319 -0.092035 -0.079317 -0.084472 -0.281579 -0.339857 -0.079486 0.088930 0.015817 0.170175 0.086802 0.092345 0.354891 0.054672 -0.315263 0.388887 0.375318 -0.279129 0.200284 -0.117311 -0.133970 0.222616 0.00000 1.99796166e+00 5.36156061e-01 -6.25139259e-01 2.60438795e+02 -1.20452984e+01 2.24764470e+02 1.10256503e+01 3.68411544e+00 1.30479726e+02 -0.0009 -0.0004 -0.0001 1.6634 4.0771 8.6250 17.7887 22.4706 46.8324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7231 22.4046 46.8257 61.2648 67.0653 81.3277 93.9673 103.2062 105.0483 111.6931 127.5193 140.7963 153.7415 176.5345 180.6944 200.1062 219.7679 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