Gaussian 09 GINC-KIMIK2071 CBGUSER 000281632 EM64L-G09RevD.01 25-Apr-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 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,16,12,14,8,13,6,10,15,9,11,17,18,7,5,3,4,1,2/CRV:3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:39OOO1O1NCC3CC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s9;s10;s11;s11;s12s14;s1s3s13;s2s4s15;s1;s2;s6;s6;s8;s8;s10;s10;s12;s13;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5737.inp" -scrdir="/scratch/" chk=000281632.chk nprocshared=4 mem=3GB #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 000281632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 19 19 19 20 20 20 17 19 18 20 17 18 6 7 10 8 21 22 9 11 9 23 24 12 13 25 26 14 15 16 27 17 28 29 16 30 18 31 32 33 34 35 36 37 38 39 1.3772 1.4528 1.3844 1.4519 1.2111 1.2059 1.5118 1.4395 1.4902 1.5486 1.1104 1.1054 1.4285 1.3989 1.5017 1.1044 1.1051 1.3814 1.5395 1.1188 1.1109 1.4139 1.5002 1.4079 1.087 1.4965 1.1282 1.1072 1.3901 1.0912 1.506 1.1187 1.1149 1.0883 1.0947 1.0951 1.0941 1.0942 1.0961 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 6 6 7 5 5 5 8 8 21 5 5 9 6 6 6 9 9 23 7 7 8 5 5 5 13 13 25 7 7 14 9 9 16 10 10 10 17 17 28 11 11 16 11 11 11 18 18 31 12 12 14 1 1 3 2 2 4 1 1 1 34 34 35 2 2 2 37 37 38 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 10 10 8 21 22 21 22 22 9 11 11 9 23 24 23 24 24 8 12 12 13 25 26 25 26 26 14 15 15 16 27 27 17 28 29 28 29 29 16 30 30 18 31 32 31 32 32 14 33 33 3 13 13 4 15 15 34 35 36 35 36 36 37 38 39 38 39 39 116.8357 116.9464 107.2892 114.3743 116.9655 107.376 106.3731 112.5564 111.1701 111.6984 107.5749 110.9827 128.5415 120.2314 103.9516 112.1109 111.3162 111.5132 111.468 106.5929 110.2638 121.3184 128.4095 107.8128 111.1803 112.0464 109.697 110.0582 106.0468 117.6326 123.8474 118.5032 118.4522 121.2112 120.3364 111.0053 109.4511 111.7198 107.8879 111.9209 104.566 121.7474 118.7409 119.5049 110.1231 112.0734 110.9659 111.0052 108.32 104.1592 120.6103 119.4171 119.9696 121.8694 109.1927 128.9366 121.3395 108.8788 129.7454 102.7119 110.1522 108.8973 112.0474 112.024 110.6934 108.1855 110.5519 103.2089 110.6315 112.1229 111.8495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 20 20 18 18 18 7 7 7 10 10 10 6 6 10 10 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 11 11 5 5 9 9 6 6 23 23 24 24 7 7 8 8 5 5 5 25 25 25 26 26 26 7 7 15 15 7 7 7 14 14 14 9 9 27 27 10 10 28 28 29 29 11 11 30 30 11 11 31 31 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 19 19 19 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 3 13 34 35 36 4 15 37 38 39 8 21 22 8 21 22 9 11 9 11 13 25 26 13 25 26 9 23 24 9 23 24 9 23 24 8 12 8 12 14 15 14 15 7 12 7 12 7 12 16 27 16 27 17 28 29 17 28 29 17 28 29 16 30 16 30 18 31 32 18 31 32 14 33 14 33 1 3 1 3 1 3 12 33 12 33 2 4 2 4 2 4 2.2505 -177.3782 -169.7007 -50.1836 71.3825 2.7865 -179.2035 81.0048 -40.2773 -160.0305 1.0092 -118.091 124.3397 -130.4746 110.4252 -7.1441 1.4061 175.6511 131.445 -54.3101 -109.614 130.1101 11.6366 123.7601 3.4842 -114.9893 -2.852 117.7312 -122.9671 113.12 -126.2968 -6.9951 -126.7077 -6.1245 113.1772 -3.3801 175.652 -178.1718 0.8603 -174.4163 4.0699 -0.6373 177.8489 3.7801 -175.1647 -117.2047 63.8506 123.7925 -55.1523 -0.2638 179.8993 178.5774 -1.2595 -147.7466 -28.7644 86.5623 -26.5412 92.441 -152.2322 89.7716 -151.2462 -35.9194 -0.1476 178.8966 -178.717 0.3272 -89.7566 34.3361 150.3167 88.7173 -147.19 -31.2094 -0.527 -179.9069 179.3114 -0.0685 -150.1906 30.2148 89.8917 -89.7029 -24.6119 155.7935 0.7461 -179.8774 -178.291 1.0855 113.8144 -68.3963 -10.8941 166.8952 -124.6696 53.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 11285 LenP2D= 36168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.03D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00139 0.00167 0.00286 0.00418 0.00723 0.00892 0.00996 0.01143 0.01446 0.01487 0.01613 0.01910 0.01999 0.02025 0.02109 0.02122 0.02196 0.02543 0.03221 0.03594 0.04043 0.04173 0.04314 0.04418 0.04821 0.05290 0.05609 0.05820 0.05955 0.06512 0.06641 0.08021 0.08065 0.08155 0.09273 0.09681 0.09890 0.10166 0.10193 0.10589 0.10646 0.10801 0.12899 0.13424 0.14128 0.15894 0.15960 0.16000 0.16006 0.16008 0.16026 0.16044 0.16076 0.16394 0.21003 0.21759 0.22117 0.22362 0.22621 0.23529 0.24179 0.24556 0.24611 0.24762 0.25038 0.25237 0.25504 0.26317 0.26910 0.26962 0.28478 0.29720 0.30928 0.31116 0.31407 0.31921 0.32058 0.32337 0.32419 0.32644 0.32703 0.32927 0.33140 0.33209 0.33346 0.33707 0.34148 0.34260 0.34281 0.34334 0.34358 0.34585 0.34641 0.34825 0.35079 0.35151 0.35863 0.37963 0.38152 0.39403 0.40357 0.43040 0.45026 0.46093 0.48113 0.48823 0.51895 0.75202 0.89566 1.01340 RFO step: Lambda=-1.47118599D-08. 1 2 3 0.00160276 0.00000133 0.00000000 0.00000091 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.64103 2.80655 2.65148 2.80383 2.37231 2.36387 2.81410 2.67647 2.75509 2.93060 2.10398 2.08833 2.71366 2.69598 2.87948 2.09343 2.08483 2.63942 2.95324 2.08368 2.09146 2.69599 2.90627 2.68395 2.07183 2.86021 2.09321 2.08273 2.65829 2.07383 2.88218 2.07323 2.08645 2.06864 2.07656 2.08415 2.08418 2.08420 2.08384 2.07717 2.01676 2.01674 1.91479 2.06943 2.24255 1.81529 1.93368 1.92364 1.93118 1.97479 1.88544 1.89483 2.30404 2.08386 1.79201 1.93245 1.95924 1.92285 1.97850 1.87887 1.91001 2.13002 2.24166 1.99950 1.93074 1.87558 1.90408 1.89989 1.84753 2.04646 2.21106 2.02562 2.07799 2.09912 2.10606 1.93536 1.90246 1.95444 1.86532 1.91913 1.88415 2.14759 2.05387 2.08166 1.92992 1.98191 1.91556 1.89184 1.85962 1.88034 2.08038 2.10488 2.09793 2.14143 1.95089 2.19082 2.13620 1.93839 2.20829 1.82855 1.92411 1.92365 1.94122 1.94212 1.90350 1.92060 1.92403 1.83036 1.90652 1.94004 1.94143 0.02642 -3.10514 3.12404 -1.06908 1.03315 0.03449 -3.08260 1.07646 -1.02751 -3.11883 0.40509 -1.67034 2.52698 -3.06096 1.14680 -0.93907 -0.24920 2.92604 -3.02500 0.15023 -1.44215 2.68028 0.67116 1.30595 -0.85481 -2.86392 -0.38760 1.66453 -2.51835 1.68954 -2.54151 -0.44121 -2.47507 -0.42295 1.67736 -0.01862 -3.10603 3.09429 0.00687 3.09146 -0.06055 -0.01353 3.11765 0.25906 -2.94117 -1.79986 1.28309 2.37671 -0.82352 0.00123 3.13643 -3.07512 0.06008 -2.89801 -0.84917 1.23438 -0.72308 1.32575 -2.87388 1.28530 -2.94905 -0.86550 0.01313 -3.14078 -3.11917 0.01011 -2.09637 0.03463 2.14020 1.03491 -3.11727 -1.01170 -0.00209 3.14109 -3.13727 0.00591 -2.45722 0.69475 1.75455 -1.37667 -0.28621 2.86575 -0.00532 3.13469 -3.13441 0.00560 1.44332 -1.67253 -0.73970 2.42764 -2.75911 0.40824 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00008 0.00018 -0.00018 -0.00019 -0.00018 0.00008 0.00005 -0.00027 -0.00027 -0.00026 0.00010 0.00009 0.00009 0.00001 -0.00001 0.00000 -0.00009 -0.00003 0.00002 0.00007 0.00004 0.00001 0.00006 -0.00007 -0.00010 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00006 -0.00006 -0.00005 -0.00003 -0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00009 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00007 -0.00008 -0.00011 -0.00006 -0.00006 -0.00010 -0.00006 -0.00007 -0.00010 -0.00001 0.00005 -0.00008 -0.00003 -0.00002 -0.00002 -0.00006 0.00007 0.00007 0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00107 -0.00097 -0.00112 -0.00102 -0.00098 -0.00087 0.00002 0.00002 -0.00003 -0.00003 0.00032 0.00028 0.00034 0.00030 0.00032 0.00028 0.00003 0.00000 -0.00005 0.00002 0.00000 0.00002 0.00008 0.00003 0.00013 -0.00004 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00021 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00009 -0.00020 -0.00006 -0.00005 -0.00004 -0.00002 0.00006 -0.00001 0.00006 0.00000 -0.00002 0.00002 -0.00003 -0.00007 0.00009 0.00002 -0.00007 0.00004 0.00000 0.00001 0.00001 -0.00012 -0.00004 -0.00007 0.00015 0.00013 -0.00005 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00015 0.00014 0.00001 -0.00010 -0.00008 -0.00013 -0.00001 0.00001 0.00001 0.00007 -0.00007 0.00000 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00009 0.00012 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00005 -0.00001 0.00000 -0.00004 -0.00005 -0.00001 0.00007 0.00003 0.00013 0.00027 -0.00059 -0.00060 -0.00062 0.00001 0.00005 -0.00105 -0.00101 -0.00100 0.00039 0.00037 0.00034 -0.00060 -0.00061 -0.00065 -0.00031 -0.00024 0.00084 0.00091 0.00032 0.00023 0.00035 -0.00090 -0.00098 -0.00086 -0.00032 -0.00034 -0.00027 -0.00037 -0.00039 -0.00032 -0.00026 -0.00027 -0.00021 0.00010 -0.00009 0.00004 -0.00015 0.00002 0.00012 0.00009 0.00019 0.00015 0.00035 0.00023 0.00043 0.00021 0.00041 0.00012 0.00000 -0.00010 -0.00022 0.00002 0.00007 0.00001 0.00001 0.00006 -0.00001 0.00010 0.00015 0.00009 -0.00002 0.00006 -0.00011 -0.00003 -0.00045 -0.00046 -0.00044 -0.00035 -0.00036 -0.00034 -0.00004 -0.00003 0.00008 0.00009 -0.00211 -0.00197 -0.00230 -0.00216 -0.00204 -0.00191 -0.00001 -0.00002 -0.00009 -0.00010 -0.00023 -0.00019 -0.00018 -0.00015 -0.00022 -0.00018 2.64105 2.80655 2.65143 2.80385 2.37231 2.36389 2.81418 2.67650 2.75522 2.93057 2.10395 2.08833 2.71362 2.69593 2.87946 2.09343 2.08482 2.63941 2.95303 2.08367 2.09145 2.69600 2.90623 2.68394 2.07182 2.86019 2.09325 2.08275 2.65827 2.07383 2.88216 2.07322 2.08645 2.06864 2.07655 2.08414 2.08417 2.08419 2.08383 2.07715 2.01675 2.01673 1.91470 2.06923 2.24250 1.81524 1.93364 1.92361 1.93123 1.97478 1.88551 1.89483 2.30402 2.08388 1.79199 1.93239 1.95933 1.92287 1.97843 1.87891 1.91000 2.13002 2.24167 1.99938 1.93070 1.87551 1.90424 1.90002 1.84749 2.04645 2.21104 2.02565 2.07797 2.09911 2.10609 1.93551 1.90260 1.95445 1.86522 1.91905 1.88402 2.14757 2.05388 2.08167 1.92999 1.98184 1.91556 1.89183 1.85958 1.88039 2.08039 2.10487 2.09792 2.14140 1.95080 2.19094 2.13619 1.93841 2.20829 1.82852 1.92410 1.92364 1.94123 1.94217 1.90350 1.92060 1.92399 1.83031 1.90651 1.94011 1.94146 0.02656 -3.10487 3.12345 -1.06968 1.03253 0.03450 -3.08255 1.07541 -1.02852 -3.11982 0.40548 -1.66997 2.52731 -3.06155 1.14619 -0.93972 -0.24950 2.92580 -3.02416 0.15114 -1.44183 2.68051 0.67151 1.30506 -0.85579 -2.86479 -0.38792 1.66419 -2.51862 1.68917 -2.54190 -0.44153 -2.47533 -0.42322 1.67715 -0.01852 -3.10612 3.09432 0.00672 3.09148 -0.06043 -0.01344 3.11784 0.25922 -2.94081 -1.79963 1.28353 2.37692 -0.82311 0.00135 3.13643 -3.07523 0.05986 -2.89798 -0.84910 1.23439 -0.72307 1.32581 -2.87389 1.28540 -2.94890 -0.86541 0.01311 -3.14072 -3.11927 0.01008 -2.09682 0.03417 2.13976 1.03456 -3.11763 -1.01204 -0.00213 3.14105 -3.13719 0.00599 -2.45932 0.69278 1.75226 -1.37883 -0.28826 2.86384 -0.00533 3.13467 -3.13450 0.00551 1.44309 -1.67272 -0.73988 2.42749 -2.75932 0.40805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.008558 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.313907e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 19 19 19 20 20 20 17 19 18 20 17 18 6 7 10 8 21 22 9 11 9 23 24 12 13 25 26 14 15 16 27 17 28 29 16 30 18 31 32 33 34 35 36 37 38 39 1.3976 1.4852 1.4031 1.4837 1.2554 1.2509 1.4892 1.4163 1.4579 1.5508 1.1134 1.1051 1.436 1.4266 1.5238 1.1078 1.1032 1.3967 1.5628 1.1026 1.1068 1.4267 1.5379 1.4203 1.0964 1.5136 1.1077 1.1021 1.4067 1.0974 1.5252 1.0971 1.1041 1.0947 1.0989 1.1029 1.1029 1.1029 1.1027 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 6 6 7 5 5 5 8 8 21 5 5 9 6 6 6 9 9 23 7 7 8 5 5 5 13 13 25 7 7 14 9 9 16 10 10 10 17 17 28 11 11 16 11 11 11 18 18 31 12 12 14 1 1 3 2 2 4 1 1 1 34 34 35 2 2 2 37 37 38 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 10 10 8 21 22 21 22 22 9 11 11 9 23 24 23 24 24 8 12 12 13 25 26 25 26 26 14 15 15 16 27 27 17 28 29 28 29 29 16 30 30 18 31 32 31 32 32 14 33 33 3 13 13 4 15 15 34 35 36 35 36 36 37 38 39 38 39 39 115.552 115.5505 109.7096 118.5698 128.4888 104.0086 110.7917 110.2162 110.6483 113.1474 108.028 108.5657 132.0116 119.3965 102.6747 110.7214 112.2562 110.1712 113.3595 107.6515 109.4354 122.0411 128.4377 114.5627 110.6231 107.4627 109.0958 108.8557 105.8559 117.2533 126.6845 116.0597 119.0599 120.2705 120.6686 110.8878 109.0031 111.9811 106.875 109.9583 107.9537 123.0477 117.6783 119.2703 110.5765 113.5549 109.7535 108.3946 106.5483 107.7357 119.1968 120.6005 120.2026 122.6948 111.7775 125.5249 122.3955 111.0617 126.5259 104.7684 110.2433 110.2168 111.2236 111.2753 109.0628 110.0422 110.2389 104.8718 109.2354 111.156 111.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 20 20 18 18 18 7 7 7 10 10 10 6 6 10 10 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 11 11 5 5 9 9 6 6 23 23 24 24 7 7 8 8 5 5 5 25 25 25 26 26 26 7 7 15 15 7 7 7 14 14 14 9 9 27 27 10 10 28 28 29 29 11 11 30 30 11 11 31 31 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 17 17 19 19 19 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 3 13 34 35 36 4 15 37 38 39 8 21 22 8 21 22 9 11 9 11 13 25 26 13 25 26 9 23 24 9 23 24 9 23 24 8 12 8 12 14 15 14 15 7 12 7 12 7 12 16 27 16 27 17 28 29 17 28 29 17 28 29 16 30 16 30 18 31 32 18 31 32 14 33 14 33 1 3 1 3 1 3 12 33 12 33 2 4 2 4 2 1.5139 -177.9114 178.9944 -61.2538 59.1951 1.9759 -176.6201 61.6767 -58.8719 -178.6955 23.2098 -95.7036 144.785 -175.3798 65.7068 -53.8046 -14.2778 167.6497 -173.3198 8.6078 -82.6289 153.5686 38.4548 74.8257 -48.9768 -164.0907 -22.2076 95.3706 -144.2909 96.8037 -145.618 -25.2795 -141.8113 -24.233 96.1055 -1.0667 -177.9625 177.2896 0.3938 177.1276 -3.4693 -0.7751 178.6281 14.8432 -168.5165 -103.1246 73.5157 136.1755 -47.1842 0.0703 179.7043 -176.1916 3.4424 -166.0436 -48.654 70.7248 -41.4297 75.9599 -164.6612 73.6422 -168.9682 -49.5893 0.7522 -179.9534 -178.715 0.5794 -120.1132 1.9841 122.6244 59.2961 -178.6065 -57.9662 -0.1199 179.9709 -179.7523 0.3385 -140.7881 39.8061 100.5284 -78.8773 -16.3989 164.1954 -0.3049 179.6047 -179.5887 0.3209 82.6959 -95.8287 -42.3817 139.0936 -158.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 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1.102912 6.605248 7.870111 8.119756 7.486045 6.096456 7.086994 6.996084 4.101797 5.641256 4.383038 4.560699 4.836716 5.878862 7.433303 7.746226 6.429909 0.000000 5.541602 2.132935 5.108606 2.682200 6.446451 7.537214 5.989846 8.085661 7.036345 6.087353 5.075476 7.308599 5.145389 5.464292 4.150268 6.589178 5.077029 2.724241 5.996912 1.102719 7.317019 8.377061 8.952389 8.553148 5.921120 7.081175 8.267322 4.199040 5.761892 5.132524 4.325263 4.702308 7.101881 6.569031 6.772942 5.281491 1.798266 0.000000 4.640632 2.060781 4.922437 3.793988 5.814485 6.636335 5.556286 7.290173 6.475837 5.494960 5.035157 6.907798 4.281943 5.593313 4.474471 6.504664 4.447499 3.322915 5.353730 1.099190 6.184835 7.485549 8.268259 7.598451 5.657987 6.408286 7.785093 3.337046 4.594051 5.595187 4.471647 5.341082 7.133537 5.736904 6.274546 4.893147 1.816508 1.817215 0.000000 0.4304886 0.2468649 0.1747308 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= 233 233 234 234 234 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 12561 NPrTT= 64023 LenC2= 11205 LenP2D= 35740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.049311861763 -937.013313145296 0.035998716467 -937.285289565901 -0.271976420606 -937.288189382733 -0.002899816832 -937.399943420115 -0.111754037382 -937.425582570392 -0.025639150277 -937.426061996039 -0.000479425647 -937.426303504782 -0.000241508743 -937.426314620728 -0.000011115946 -937.426420552984 -0.000105932256 -937.426422234319 -0.000001681335 -937.426421344860 0.000000889459 -937.426423380439 -0.000002035579 -937.426423429901 -0.000000049462 -937.426423435659 -0.000000005759 -937.426423435750 -0.000000000091 -937.426423435770 -0.000000000020 -937.426423435746 0.000000000024 -937.426423436 18 9.339060284810e+02 -5.415371080495e+03 1.931284552062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. 1.06373033e+00 -8.74458372e-01 6.13774779e-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 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 0.005354842 -0.005153269 0.017381177 0.012889592 -0.010061008 -0.003180776 -0.018962101 0.017574060 -0.061744550 -0.049952105 0.045062230 0.012320122 -0.007843867 -0.018985108 -0.022083822 0.002470093 0.006961919 0.015512915 -0.002724901 -0.014594030 0.015783979 -0.002751960 -0.007499722 0.005467653 0.013054920 0.003365828 0.002390307 0.000355858 0.011455243 0.001593717 -0.004862386 0.004259686 -0.010444137 -0.007717823 0.000766027 -0.002667954 -0.004963632 0.000406925 0.010385750 0.004001723 0.005137278 -0.003257677 0.015653743 -0.002112463 -0.019076173 -0.014928965 -0.001064796 -0.001775002 0.015549003 -0.017228515 0.054076931 0.039536713 -0.032924185 -0.017160704 0.006325378 -0.000240817 0.002135177 0.005082430 0.002563259 0.003158843 -0.001277401 -0.004851924 -0.001398843 0.002281461 0.002557023 -0.002463655 0.000024111 -0.001499698 -0.000846228 0.000262797 -0.000361108 0.000256369 0.000239534 -0.004556052 0.008818181 -0.003383906 0.000935904 0.001778866 -0.004391752 -0.004091492 0.001152966 0.003482822 -0.009856333 -0.012319459 0.002729310 0.000882339 -0.004915541 0.000544444 0.002681977 -0.001942891 -0.010148199 0.011225235 0.005376159 -0.003537121 -0.001214945 0.006373320 -0.004365674 0.001846022 -0.001791734 0.005928824 0.003028192 -0.002503872 0.002209830 0.000310074 -0.005565860 0.002426517 0.006410844 -0.003522985 -0.001135380 0.001815046 0.007544036 -0.001003188 0.004266883 0.001403018 0.003546413 0.002783471 0.005752376 0.061744550 0.013315107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.450842636637 -937.450856216505 -0.000013579868 -937.450856193277 0.000000023228 -937.450856270084 -0.000000076807 -937.450856286425 -0.000000016341 -937.450856290529 -0.000000004104 -937.450856290803 -0.000000000274 -937.450856290825 -0.000000000021 -937.450856290831 -0.000000000007 -937.450856291 9 9.329665220213e+02 -5.349161688782e+03 1.898598325382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811395 -18.807660 -18.763414 -18.759188 -14.015366 -10.031029 -10.026734 -9.953327 -9.950103 -9.939821 -9.939130 -9.935305 -9.912116 -9.911540 -9.910756 -9.905817 -9.901187 -9.894457 -9.890888 -9.887363 -1.010176 -1.005883 -0.932155 -0.928447 -0.874184 -0.767178 -0.737125 -0.711980 -0.692043 -0.668750 -0.655306 -0.649352 -0.622863 -0.591749 -0.560955 -0.526580 -0.518629 -0.507528 -0.500777 -0.463454 -0.448729 -0.443041 -0.439794 -0.429534 -0.422220 -0.419094 -0.416918 -0.414607 -0.407645 -0.396636 -0.383867 -0.379664 -0.372816 -0.369403 -0.363907 -0.352607 -0.346615 -0.338561 -0.335421 -0.331317 -0.327356 -0.316096 -0.308600 -0.306978 -0.300715 -0.294925 -0.288769 -0.261366 -0.257258 -0.247620 -0.231885 -0.227130 -0.205788 -0.155218 -0.050489 -0.045601 -0.028178 -0.008909 0.035564 0.043702 0.070350 0.079950 0.082968 0.092899 0.095795 0.096809 0.097905 0.115944 0.118945 0.126125 0.138059 0.139830 0.148915 0.151056 0.155256 0.158775 0.164231 0.166889 0.170605 0.171610 0.175333 0.178955 0.186345 0.189038 0.194289 0.203654 0.205730 0.212966 0.223306 0.226218 0.230870 0.235219 0.239893 0.244569 0.248158 0.255049 0.261982 0.264003 0.281388 0.284104 0.292622 0.297565 0.304158 0.308670 0.315047 0.317868 0.320739 0.326998 0.336122 0.343017 0.352440 0.361701 0.369697 0.377792 0.381140 0.384340 0.391557 0.402703 0.409714 0.413664 0.417559 0.426725 0.437261 0.442350 0.449453 0.463656 0.467513 0.474383 0.480796 0.503403 0.522630 0.526625 0.530070 0.548650 0.557299 0.560722 0.570620 0.587168 0.610392 0.632922 0.644220 0.653158 0.674740 0.688697 0.700655 0.722937 0.730734 0.741560 0.754877 0.776443 0.781646 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85924 0.95572 0.88773 0.98818 1.22459 1.19435 0.17066 0.44627 0.40718 1.13241 0.85928 0.95129 0.89220 1.18476 1.15540 1.07217 0.39020 0.38104 0.26341 1.13253 0.85916 0.97551 0.85786 1.28585 1.04072 1.04949 0.45280 0.35944 0.24487 1.13254 0.85915 0.97664 0.85587 1.08241 1.09064 1.20269 0.36704 0.25055 0.42249 1.15913 0.83111 0.80932 0.73576 0.95374 0.98454 1.14437 0.10217 0.15094 0.31846 1.17435 0.81420 0.73406 0.63078 0.89970 0.83545 0.88702 0.10913 0.12925 0.17116 1.17438 0.81377 0.75844 0.41306 0.84278 0.90416 0.82639 0.02447 -0.04507 0.18420 1.17424 0.81418 0.72155 0.66327 0.85312 0.89602 0.93384 0.11185 0.14528 0.23921 1.17434 0.81393 0.75067 0.40244 0.91480 0.86523 0.82083 -0.08107 -0.07247 0.17037 1.17430 0.81426 0.73050 0.65059 0.79544 0.93804 0.90734 0.09195 0.19666 0.13941 1.17432 0.81402 0.74403 0.38792 0.88854 0.86960 0.83956 -0.10962 -0.14326 0.15551 1.17437 0.81407 0.74831 0.56972 0.91296 0.90508 0.80326 0.13444 0.12717 0.23536 1.17421 0.81412 0.72430 0.67170 0.87807 0.91750 0.90280 0.12130 0.18004 0.14674 1.17438 0.81402 0.75107 0.57209 0.89721 0.92023 0.79579 0.01931 0.19235 0.23037 1.17418 0.81406 0.71877 0.75044 0.93918 0.86692 0.90258 0.20779 0.09964 0.17731 1.17436 0.81418 0.74904 0.52185 0.91947 0.89234 0.80733 0.14501 0.03880 0.21056 1.17469 0.81393 0.80957 0.25051 0.84304 0.75492 0.82290 0.04118 0.14885 0.07042 1.17471 0.81386 0.80976 0.25963 0.74198 0.89072 0.78092 0.11709 0.05254 0.08036 1.17437 0.81434 0.75159 0.67322 0.75149 0.92743 0.94990 0.10658 0.17700 0.18031 1.17437 0.81432 0.75153 0.67059 0.97211 0.80899 0.84685 0.20313 0.11098 0.14865 0.51512 0.27060 0.51663 0.26205 0.51085 0.25459 0.51193 0.26092 0.51415 0.23054 0.51506 0.26539 0.51654 0.24696 0.49913 0.19637 0.51027 0.23955 0.51440 0.23553 0.51250 0.22544 0.50699 0.23493 0.51625 0.25917 0.51313 0.25347 0.50990 0.24770 0.50972 0.24780 0.50975 0.24537 0.50943 0.24600 0.51331 0.25837 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 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 -0.266374 -0.282160 -0.258246 -0.240028 -0.189556 -0.385095 0.103422 -0.552565 0.240934 -0.438488 0.379376 -0.424729 -0.530777 -0.366824 -0.650878 -0.272935 0.269998 0.278447 -0.506213 -0.501512 0.214283 0.221314 0.234566 0.227158 0.255316 0.219553 0.236502 0.304496 0.250187 0.250067 0.262060 0.258082 0.224572 0.233398 0.242408 0.242475 0.244882 0.244567 0.228320 0.00000 1.12810984e+00 -1.00377421e+00 1.08133059e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8674 -2.5513 2.7485 4.7207 -105.5098 -113.4497 -120.1832 7.2828 0.7850 5.2723 7.5378 -0.4022 -7.1356 7.2828 0.7850 5.2723 65.5048 -62.2461 41.9377 17.2919 5.3616 28.9119 -15.3785 1.2720 46.5651 15.3030 -3986.0447 -2816.8029 -576.4071 -155.7336 29.9895 -100.6421 169.0566 117.2679 69.8438 -1241.9546 -974.1417 -533.6133 27.8479 6.5286 -87.9302 0 -937.4508563 3.94E-9 1.109E-5 5.6041487,-0.298993,-5.3051557,5.4145751,0.583609,3.9197946 C01 [X(C15H19N1O4)] 1.1281098 -1.0037742 1.0813306 @ 0.000015267 -0.000002711 0.000010860 -0.000004956 0.000003208 -0.000024174 0.000009238 -0.000012817 0.000000569 -0.000016096 0.000021748 -0.000001349 -0.000026117 -0.000002673 -0.000015079 0.000001909 -0.000007794 0.000025425 0.000011582 0.000009012 0.000000783 0.000007380 -0.000001656 0.000008405 -0.000010641 0.000004868 -0.000004444 0.000026860 0.000014841 0.000012098 -0.000006748 -0.000018005 0.000012413 0.000006423 -0.000003352 0.000016569 -0.000006102 -0.000027573 -0.000019855 -0.000016856 0.000000668 0.000005009 0.000023514 0.000024114 -0.000002734 0.000010248 0.000003253 -0.000004410 -0.000031654 0.000019373 -0.000011941 0.000015176 -0.000046622 0.000006840 0.000000800 0.000005990 -0.000004399 0.000000214 0.000015685 0.000018120 0.000003079 0.000004793 -0.000002291 -0.000001073 0.000000644 0.000002372 0.000005688 -0.000001097 0.000002532 -0.000004720 0.000006465 0.000001524 -0.000007475 -0.000004504 -0.000002804 -0.000007404 -0.000001210 0.000002298 0.000002017 -0.000000091 0.000000540 0.000008255 0.000010029 0.000004153 0.000005104 -0.000000036 -0.000003317 0.000000400 -0.000003269 0.000000187 -0.000005536 -0.000002583 0.000002881 -0.000004163 -0.000003874 0.000000504 0.000001197 -0.000000026 0.000003527 -0.000002193 0.000000126 -0.000004132 -0.000001106 -0.000000082 -0.000002413 -0.000001700 -0.000002675 -0.000007586 0.000000836 0.000002240 -0.000010832 0.000000146 -0.000001847 -0.000006638 -0.000000793 -0.000002561 -0.000009212 258.16479999999984 AuxInfo=1/0/N:19,20,16,12,14,8,13,6,10,15,9,11,17,18,7,5,3,4,1,2/CRV:3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:39OOO1O1NCC3CC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s9;s10;s11;s11;s12s14;s1s3s13;s2s4s15;s1;s2;s6;s6;s8;s8;s10;s10;s12;s13;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000281632 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,16,12,14,8,13,6,10,15,9,11,17,18,7,5,3,4,1,2/CRV:3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:39OOO1O1NCC3CC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s9;s10;s11;s11;s12s14;s1s3s13;s2s4s15;s1;s2;s6;s6;s8;s8;s10;s10;s12;s13;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22737.inp" -scrdir="/scratch/" chk=000281632-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 000281632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000050 0.094626 0.027751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.391592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.1459804487 238 556 238 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,16,12,14,8,13,6,10,15,9,11,17,18,7,5,3,4,1,2/CRV:3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:39OOO1O1NCC3CC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s9;s10;s11;s11;s12s14;s1s3s13;s2s4s15;s1;s2;s6;s6;s8;s8;s10;s10;s12;s13;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507189 0.000000 2.329070 3.910737 0.000000 6.579495 2.326832 5.368031 0.000000 4.897128 4.319597 4.303534 5.538613 0.000000 5.525226 5.434732 5.431050 6.800242 1.489160 0.000000 5.766328 3.898385 4.980738 4.672467 1.416327 2.376174 0.000000 6.936123 6.003955 6.675849 6.988592 2.395970 1.550808 2.416631 0.000000 6.907291 5.014925 6.351496 5.661758 2.315864 2.400792 1.436007 1.523753 0.000000 3.668362 4.087023 2.953777 5.549282 1.457930 2.533716 2.588780 3.782455 3.738252 0.000000 6.021631 3.148452 4.907603 3.357805 2.597308 3.774736 1.426649 3.763616 2.471565 3.283672 0.000000 8.057031 5.480062 7.417070 5.671329 3.645229 3.767750 2.478122 2.630354 1.396718 5.011196 2.877892 0.000000 2.411146 3.338496 2.464735 5.297837 2.542067 3.347323 3.370263 4.638909 4.505717 1.562787 3.813058 5.678284 0.000000 7.331363 3.856641 6.246421 3.379293 3.814445 4.741600 2.436135 4.293630 2.784922 4.682663 1.426659 2.438289 5.154026 0.000000 5.387897 2.415162 3.914311 2.482342 3.299032 4.708165 2.649922 5.063905 3.933927 3.309201 1.537930 4.409972 3.582575 2.515622 0.000000 8.248465 4.980699 7.373783 4.652665 4.240083 4.767055 2.848529 3.889346 2.427989 5.402230 2.490591 1.420285 5.954852 1.406706 3.845766 0.000000 1.397571 3.707316 1.255372 5.586832 3.838384 4.741770 4.641342 6.076872 5.898326 2.533743 4.810523 7.031808 1.513557 6.165459 4.116551 7.150074 0.000000 5.485322 1.403104 4.326783 1.250905 4.388748 5.669921 3.681031 6.019015 4.816197 4.324569 2.517976 5.091666 4.057966 3.017687 1.525186 4.330119 4.438507 0.000000 1.485162 5.386239 2.731202 7.267579 6.218055 6.932094 7.059538 8.353142 8.276898 4.888689 7.165161 9.402445 3.780660 8.464869 6.302207 9.490162 2.439152 6.298902 0.000000 5.175429 1.483723 4.961392 2.728195 5.681750 6.657924 5.213437 7.170870 6.169320 5.461737 4.443404 6.467153 4.488477 4.860771 3.786244 5.872225 4.700826 2.442528 5.881651 0.000000 5.142503 5.308608 5.497225 6.950462 2.152739 1.113376 2.952339 2.205071 2.975003 2.879396 4.241211 4.237230 3.155444 5.188212 5.092243 5.212894 4.597521 5.802876 6.605388 6.370641 0.000000 5.703334 6.280913 5.621170 7.664290 2.139204 1.105096 3.260207 2.230160 3.316247 2.782550 4.628650 4.664224 3.767781 5.656435 5.429047 5.698092 4.980839 6.504886 7.035577 7.547187 1.795106 0.000000 7.647819 6.849140 7.204965 7.652212 2.957438 2.201804 3.039079 1.107796 2.170984 4.274842 4.316356 3.054157 5.374209 4.782682 5.597132 4.310010 6.724022 6.716036 9.014995 8.089919 3.065104 2.415977 0.000000 7.453247 6.545169 7.469213 7.622274 3.309222 2.217697 3.284419 1.103247 2.207275 4.628772 4.558954 2.953385 5.254908 4.924579 5.903088 4.312030 6.742495 6.688446 8.913116 7.567099 2.404118 2.840867 1.784813 0.000000 3.965586 4.023594 2.550008 5.142061 2.115136 3.426115 2.869297 4.467709 4.177359 1.102638 3.161454 5.317430 2.187600 4.567783 2.814616 5.480243 2.634960 3.987425 4.955006 5.462988 3.918641 3.630084 4.824793 5.418950 0.000000 3.799018 5.135805 3.320916 6.635259 2.078193 2.631269 3.425165 4.035674 4.359605 1.106755 4.290993 5.711052 2.187507 5.660352 4.359943 6.267527 2.883495 5.413922 4.947896 6.469483 3.000625 2.423377 4.361902 4.845884 1.762827 0.000000 8.949995 6.485524 8.431412 6.673259 4.480820 4.295871 3.469031 2.907823 2.167178 5.903992 3.974215 1.096367 6.578618 3.437919 5.506016 2.192659 7.984539 6.145598 10.333983 7.390655 4.713495 5.112379 3.173735 2.902181 6.287706 6.502930 0.000000 2.974913 2.307920 2.885563 4.367134 2.723743 3.648496 3.070917 4.671286 4.225262 2.190114 3.221169 5.211702 1.107680 4.443513 2.967710 5.305354 2.119235 3.149754 4.268321 3.458146 3.415660 4.326074 5.515548 5.235655 2.621187 3.090436 6.154015 0.000000 2.444929 4.046314 3.318742 6.153637 2.927714 3.231975 3.872301 4.608920 4.750415 2.224048 4.550095 5.965065 1.102133 5.812416 4.550661 6.428670 2.155074 4.930403 3.924972 5.003503 2.717438 3.591185 5.409402 5.033057 3.105035 2.489290 6.747325 1.787254 0.000000 7.770237 3.881389 6.539558 2.745618 4.736829 5.773496 3.424150 5.389525 3.882336 5.415836 2.166612 3.431679 5.769422 1.097426 2.644010 2.166273 6.598588 2.794083 8.783232 4.707984 6.187645 6.673849 5.856966 6.011682 5.146739 6.438269 4.345179 4.973714 6.515467 0.000000 4.462420 2.535357 2.858349 3.243304 2.974443 4.436086 2.832282 5.111316 4.253483 2.536837 2.217526 5.012764 2.786507 3.465138 1.097103 4.694520 3.129776 2.141465 5.342294 3.985503 4.790539 5.011988 5.633807 5.991999 1.914818 3.537530 6.096381 2.416059 3.844854 3.725486 0.000000 6.199671 3.301478 4.430450 2.618335 4.050401 5.482069 3.362569 5.722207 4.546643 4.051069 2.175326 4.867908 4.519443 2.783904 1.104100 4.136582 4.879185 2.122380 6.972747 4.541298 6.002276 6.113848 6.093606 6.627939 3.334623 5.007731 5.940744 4.011518 5.534779 2.633519 1.777827 0.000000 9.253688 5.717710 8.361811 5.071682 5.333308 5.802911 3.943073 4.807098 3.425369 6.489618 3.474225 2.190530 6.999488 2.174041 4.688706 1.094678 8.167904 4.992633 10.473830 6.438636 6.217616 6.727781 5.157010 5.102816 6.532014 7.360854 2.536762 6.292477 7.466585 2.493989 5.624421 4.850526 0.000000 2.060399 6.092536 3.796679 8.086879 6.946403 7.497677 7.820867 8.940452 8.956329 5.681797 8.003015 10.090394 4.470193 9.279077 7.226083 10.240861 3.317504 7.131851 1.098866 6.418828 7.037357 7.583722 9.646318 9.398534 5.886455 5.673674 10.975281 4.943368 4.371999 9.626126 6.302810 7.958673 11.218745 0.000000 2.134374 6.038816 2.719841 7.770400 6.374117 7.106084 7.319114 8.564881 8.561441 4.956047 7.471250 9.743349 4.146334 8.825706 6.582199 9.865605 2.739423 6.784039 1.102885 6.694843 6.910108 7.061415 9.111234 9.202780 4.904659 4.840046 10.680974 4.802357 4.368162 9.163352 5.545557 7.141963 10.877696 1.816953 0.000000 2.134056 4.990415 2.710308 6.697570 6.540565 7.419606 7.199092 8.751169 8.485317 5.246937 7.085098 9.507556 4.114549 8.309001 6.049515 9.430590 2.724129 5.858189 1.102903 5.343084 7.135073 7.637454 9.440370 9.346831 5.153559 5.496343 10.487744 4.360808 4.454211 8.492488 5.162211 6.649468 10.360407 1.817527 1.796467 0.000000 6.130141 2.130609 5.927586 2.741700 6.011006 6.894131 5.326081 7.183324 6.079173 6.042805 4.501909 6.151834 5.192510 4.604369 4.122816 5.461006 5.622418 2.741698 6.927661 1.102913 6.605248 7.870111 8.119756 7.486045 6.096456 7.086995 6.996084 4.101798 5.641257 4.383038 4.560699 4.836717 5.878862 7.433303 7.746226 6.429909 0.000000 5.541602 2.132935 5.108606 2.682199 6.446451 7.537214 5.989846 8.085661 7.036345 6.087353 5.075476 7.308598 5.145390 5.464291 4.150268 6.589178 5.077030 2.724240 5.996912 1.102719 7.317019 8.377061 8.952389 8.553149 5.921120 7.081175 8.267322 4.199040 5.761892 5.132524 4.325264 4.702308 7.101881 6.569031 6.772942 5.281491 1.798267 0.000000 4.640632 2.060781 4.922438 3.793989 5.814485 6.636335 5.556286 7.290174 6.475838 5.494959 5.035158 6.907798 4.281943 5.593313 4.474471 6.504664 4.447499 3.322915 5.353729 1.099191 6.184835 7.485549 8.268259 7.598451 5.657987 6.408287 7.785093 3.337046 4.594051 5.595187 4.471648 5.341082 7.133538 5.736904 6.274545 4.893147 1.816509 1.817216 0.000000 C15H19NO4 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 0 258.16479999999984 AuxInfo=1/0/N:19,20,16,12,14,8,13,6,10,15,9,11,17,18,7,5,3,4,1,2/CRV:3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:39OOO1O1NCC3CC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s9;s10;s11;s11;s12s14;s1s3s13;s2s4s15;s1;s2;s6;s6;s8;s8;s10;s10;s12;s13;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4304885 0.2468649 0.1747308 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= 12561 NPrTT= 64023 LenC2= 11205 LenP2D= 35740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.070202640052 -936.947393091129 0.122809548922 -937.284802440937 -0.337409349808 -937.293199299705 -0.008396858768 -937.396552368580 -0.103353068876 -937.450006784735 -0.053454416155 -937.450544881488 -0.000538096753 -937.450742936878 -0.000198055390 -937.450758629478 -0.000015692600 -937.450838585650 -0.000079956172 -937.450830034012 0.000008551638 -937.450839453563 -0.000009419550 -937.450839695344 -0.000000241781 -937.450839768161 -0.000000072817 -937.450839772463 -0.000000004302 -937.450839772448 0.000000000015 -937.450839772486 -0.000000000038 -937.450839772 17 9.329665410561e+02 -5.349161417157e+03 1.898598055880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296799. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.63D+02 9.22D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.06D+02 2.99D+00. 117 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.52D-01 4.13D-02. 117 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.13D-04 7.92D-04. 77 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.35D-08 1.14D-05. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.33D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.64D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 550 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.640 -6.371 194.448 -4.314 -13.286 127.690 364.767 -37.326 363.451 -19.021 -48.664 241.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3545.300S 2018-04-25T18:46:29.000+02:00 -18.81140 -18.80767 -18.76342 -18.75919 -14.01536 -10.03104 -10.02673 -9.95332 -9.95010 -9.93982 -9.93912 -9.93530 -9.91211 -9.91154 -9.91076 -9.90582 -9.90120 -9.89447 -9.89090 -9.88736 -1.01018 -1.00589 -0.93216 -0.92845 -0.87418 -0.76718 -0.73712 -0.71198 -0.69204 -0.66875 -0.65531 -0.64935 -0.62286 -0.59175 -0.56096 -0.52658 -0.51863 -0.50753 -0.50078 -0.46346 -0.44873 -0.44304 -0.43979 -0.42954 -0.42222 -0.41909 -0.41692 -0.41461 -0.40765 -0.39664 -0.38387 -0.37966 -0.37282 -0.36940 -0.36391 -0.35261 -0.34662 -0.33856 -0.33542 -0.33132 -0.32736 -0.31610 -0.30860 -0.30698 -0.30072 -0.29493 -0.28877 -0.26137 -0.25726 -0.24762 -0.23189 -0.22713 -0.20579 -0.15522 -0.05049 -0.04560 -0.02818 -0.00891 0.03555 0.04370 0.07035 0.07995 0.08295 0.09290 0.09578 0.09680 0.09790 0.11593 0.11895 0.12614 0.13806 0.13983 0.14892 0.15105 0.15525 0.15877 0.16423 0.16689 0.17061 0.17161 0.17534 0.17895 0.18635 0.18904 0.19430 0.20365 0.20574 0.21294 0.22330 0.22622 0.23086 0.23522 0.23990 0.24456 0.24814 0.25506 0.26202 0.26401 0.28138 0.28410 0.29263 0.29755 0.30414 0.30870 0.31506 0.31785 0.32074 0.32698 0.33611 0.34305 0.35241 0.36170 0.36970 0.37779 0.38114 0.38436 0.39155 0.40270 0.40967 0.41363 0.41753 0.42669 0.43728 0.44227 0.44945 0.46365 0.46751 0.47436 0.48076 0.50339 0.52262 0.52666 0.53006 0.54864 0.55731 0.56076 0.57058 0.58722 0.61038 0.63292 0.64422 0.65317 0.67472 0.68871 0.70067 0.72298 0.73075 0.74154 0.75486 0.77646 0.78166 0.80145 0.81147 0.82747 0.83580 0.83956 0.84849 0.86588 0.87478 0.89248 0.90544 0.91964 0.93183 0.95764 0.97589 0.99012 0.99256 1.00211 1.02464 1.03787 1.04169 1.05096 1.05427 1.07145 1.07586 1.08006 1.09097 1.10269 1.12201 1.13243 1.16593 1.17542 1.19076 1.20144 1.23332 1.24743 1.28408 1.32432 1.34087 1.39928 1.41110 1.45312 1.47605 1.58973 1.65536 1.67727 1.71843 1.74288 22.31136 22.39444 22.46267 22.49899 22.50627 22.53275 22.57961 22.58495 22.61213 22.65680 22.66522 22.67244 22.70598 22.72945 22.81020 31.57080 41.49282 41.50910 41.53694 41.55237 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 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 -0.266311 -0.282189 -0.258173 -0.240102 -0.189591 -0.385014 0.103744 -0.552609 0.240639 -0.438477 0.379222 -0.424614 -0.530644 -0.366885 -0.650815 -0.272934 0.269722 0.278588 -0.506135 -0.501451 0.214269 0.221313 0.234590 0.227166 0.255281 0.219543 0.236517 0.304464 0.250160 0.250069 0.262057 0.258043 0.224580 0.233379 0.242400 0.242477 0.244858 0.244551 0.228315 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 O O O O N C C C C C C C C C C C C C C C -0.266311 -0.282189 -0.258173 -0.240102 -0.189591 0.050567 0.103744 -0.090853 0.240639 0.036346 0.379222 -0.188098 0.023979 -0.116816 -0.130714 -0.048355 0.269722 0.278588 0.212122 0.216273 0.00000 8.34055751e-01 -1.26410221e+00 1.07515302e+00 2.28640183e+02 -6.37097687e+00 1.94447556e+02 -4.31387571e+00 -1.32859710e+01 1.27689868e+02 -8.6350 -0.0004 -0.0002 0.0003 5.7539 8.1268 14.4915 19.7958 25.8102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0849 19.6896 25.7666 38.9242 58.7807 75.4058 92.6862 98.7330 110.4735 119.2799 135.5202 150.8316 179.9904 210.0513 223.9428 226.8780 258.5410 269.5618 284.6820 307.4649 343.7241 396.7094 420.2859 464.5737 478.2175 505.6949 541.7690 563.3747 587.0841 594.1075 620.6393 637.7393 693.1518 717.6989 752.1687 761.8377 775.4242 796.8862 800.8564 839.4942 852.0056 905.5689 910.1664 951.7722 955.6159 959.3276 973.1651 990.1385 1005.8765 1013.1726 1052.0393 1058.2973 1083.3770 1109.9242 1111.9728 1112.8900 1118.7754 1147.4253 1148.8749 1159.1177 1169.3097 1180.0396 1197.8107 1216.4314 1231.9291 1244.8854 1263.4724 1278.0180 1288.9016 1295.4844 1301.9443 1321.3431 1353.8803 1372.8909 1404.1831 1421.2123 1421.5111 1447.4719 1451.6645 1451.8312 1455.0002 1461.5767 1464.0354 1464.6349 1467.5108 1475.1886 1491.3451 1503.3518 1594.1588 1621.0194 1629.5263 1644.7606 2916.6793 2982.2305 2992.3770 3003.6666 3005.1642 3005.2992 3032.7277 3033.5830 3063.2622 3063.7949 3089.6486 3107.2949 3108.8048 3119.3379 3127.7167 3134.4478 3146.4735 3149.6131 3159.4065 4.6967 5.0390 6.0101 5.3859 4.3579 3.3689 1.1146 1.2708 2.7367 3.9022 2.1633 4.1872 4.3545 3.6183 4.4180 3.0656 4.7065 3.5890 3.4651 3.2282 3.6025 2.5957 3.3450 4.1484 3.7852 3.8315 3.4519 5.4145 5.8726 3.7986 4.2223 4.7933 3.5822 5.4651 2.8309 1.6846 3.6749 1.5539 2.5044 5.1274 1.8697 2.6594 1.3755 3.2466 4.6040 1.4226 4.6011 2.9960 4.7176 2.8078 1.9807 2.1626 1.9962 1.9614 1.2841 1.2727 2.3676 1.4419 1.4371 1.8126 1.2747 1.7283 1.4130 2.3784 1.8121 1.5913 1.4644 1.3904 1.3918 1.9135 1.4893 1.4598 1.4222 2.0452 2.6669 1.1769 1.1929 1.4052 1.0521 1.0593 1.4897 1.5150 1.0511 1.0694 1.2935 1.4210 1.0872 1.3014 7.3204 6.9084 8.9136 9.2354 1.0703 1.0666 1.0649 1.0587 1.0293 1.0342 1.0903 1.0683 1.0969 1.0978 1.0986 1.1045 1.1047 1.0869 1.0914 1.0933 1.1051 1.1049 1.0985 0.0005 0.0012 0.0024 0.0048 0.0089 0.0113 0.0056 0.0073 0.0197 0.0327 0.0234 0.0561 0.0831 0.0941 0.1305 0.0930 0.1854 0.1537 0.1655 0.1798 0.2508 0.2407 0.3481 0.5275 0.5100 0.5773 0.5970 1.0125 1.1926 0.7900 0.9582 1.1486 1.0140 1.6586 0.9436 0.5761 1.3019 0.5814 0.9464 2.1290 0.7997 1.2849 0.6714 1.7328 2.4771 0.7714 2.5673 1.7306 2.8123 1.6982 1.2916 1.4270 1.3804 1.4237 0.9355 0.9287 1.7460 1.1185 1.1176 1.4348 1.0268 1.4180 1.1945 2.0736 1.6204 1.4530 1.3774 1.3381 1.3623 1.8921 1.4874 1.5016 1.5359 2.2712 3.0982 1.4006 1.4203 1.7346 1.3063 1.3156 1.8582 1.9068 1.3274 1.3516 1.6413 1.8219 1.4247 1.7329 10.9610 10.6956 13.9452 14.7201 5.3646 5.5890 5.6183 5.6277 5.4768 5.5033 5.9085 5.7921 6.0644 6.0714 6.1790 6.2835 6.2906 6.2310 6.2905 6.3284 6.4460 6.4581 6.4605 0.3703 0.0978 1.3669 2.4813 0.2087 0.2959 0.1789 0.4213 0.3717 0.5295 2.7120 2.6206 4.1611 5.2630 10.5938 4.9418 6.7945 2.7404 39.6792 1.3253 4.4918 3.3853 5.8024 0.1177 1.8245 1.0580 0.9230 7.6417 4.9764 7.1734 3.0753 11.1002 8.5715 5.2401 18.2087 56.7782 18.7331 25.4983 7.1807 7.5364 11.8482 1.2374 0.4103 9.8757 22.9454 7.2657 42.2349 1.2361 1.9690 13.7697 12.1998 6.2651 32.1192 111.7011 6.7892 1.2459 171.9134 8.6073 1.9926 150.1003 38.9463 23.6077 59.1003 34.2209 77.6474 21.6989 3.7169 10.3556 25.0984 101.7307 49.6554 26.7024 87.5942 34.5535 11.6754 21.5904 25.5629 49.7536 19.0252 13.8447 32.4124 4.7413 5.0265 7.3618 47.8651 13.2154 10.7704 65.0279 20.6990 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