Gaussian 09 GINC-KIMIK2021 CBGUSER 000243897 EM64L-G09RevD.01 20-Jan-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 174.13449999999995 0 1 AuxInfo=1/0/N:11,9,10,5,6,8,13,7,12,3,4,14,2,1/E:(2,3)(4,5)/CRV:12.3,14.1/rA:35O1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s2s7;s8;s1s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7086.inp" -scrdir="/scratch/" chk=000243897.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 000243897 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 16 14 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 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 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 2 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 12 14 35 4 5 6 15 7 8 16 9 17 18 10 19 20 12 21 22 13 23 24 11 25 26 11 27 28 29 30 31 32 14 33 34 1.2231 1.4781 1.3975 1.0182 1.5528 1.544 1.5435 1.1186 1.5429 1.5435 1.1216 1.535 1.1064 1.1057 1.5349 1.1064 1.1063 1.5369 1.1084 1.1086 1.5312 1.1096 1.1099 1.5346 1.106 1.1068 1.5345 1.1069 1.106 1.1056 1.1068 1.1124 1.1166 1.5128 1.1124 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 12 12 21 4 4 4 13 13 23 5 5 5 11 11 25 6 6 6 11 11 27 9 9 9 10 10 29 2 2 2 7 7 31 8 8 8 14 14 33 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 14 35 35 5 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 14 33 34 33 34 34 2 13 13 123.8196 117.184 117.6834 111.1424 111.3096 108.3445 109.2242 108.3737 108.356 112.3468 112.5785 107.3526 110.8296 106.7435 106.5804 111.2413 109.8234 110.3425 109.6642 109.4909 106.1482 111.2571 110.2538 109.8795 109.4645 109.7031 106.1523 114.3148 109.2244 109.0461 108.8603 109.7151 105.2909 115.1473 109.0649 109.0699 109.4497 108.5518 105.0779 111.3221 109.8002 109.8627 109.921 109.748 106.0501 111.3585 109.8464 109.7757 109.775 109.9283 106.0167 110.9771 110.0502 109.7768 110.0477 109.769 106.1036 112.834 108.2351 109.1029 109.916 110.046 106.4919 111.9562 109.7165 110.9426 107.7205 110.642 105.6125 118.0331 123.349 118.5909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 14 14 14 35 35 35 12 12 35 35 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 33 33 34 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 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 12 12 12 12 12 12 14 14 14 14 4 4 4 4 4 4 4 4 4 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 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 31 32 7 31 32 1 13 1 13 7 8 16 7 8 16 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 2 31 32 2 31 32 2 31 32 14 33 34 14 33 34 14 33 34 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 1 2 1 2 1 2 -59.976 178.1622 62.6684 106.6072 -15.2546 -130.7484 174.1687 -7.658 7.6474 -174.1793 56.906 -177.1274 -60.145 178.897 -55.1364 61.846 -62.0597 63.9069 -179.1107 -179.4839 58.922 -57.7549 57.3206 -64.2735 179.0496 -60.5357 177.8702 61.1933 179.6253 57.9798 -58.6831 -57.2787 -178.9241 64.413 60.5888 -61.0566 -177.7195 60.2199 -62.0044 -176.5775 -66.6897 171.0861 56.5129 177.6338 55.4096 -59.1635 -61.7973 174.7375 60.49 64.9843 -58.4808 -172.7283 -179.2379 57.297 -56.9505 -56.7988 -178.755 64.9815 64.888 -57.0682 -173.3317 -179.022 59.0217 -57.2418 56.7346 -65.0931 178.7076 178.8385 57.0108 -59.1886 -65.0597 173.1127 56.9133 82.9598 -156.1313 -39.1557 -154.6173 -33.7084 83.2671 -39.8807 81.0282 -161.9962 -82.846 157.6102 41.2976 40.415 -79.1289 164.5585 154.5888 35.045 -81.2676 54.8758 176.9319 -66.6444 176.762 -61.1819 55.2418 -66.9711 55.085 171.5086 -54.8457 -176.9032 66.6791 67.0233 -55.0342 -171.4518 -176.7303 61.2122 -55.2055 -112.045 69.8853 8.6644 -169.4053 123.6437 -54.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7558 LenP2D= 25642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.14D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00317 0.00430 0.00481 0.00522 0.00573 0.00639 0.00835 0.01046 0.01781 0.01882 0.02380 0.02701 0.03348 0.03542 0.03629 0.03791 0.03938 0.04168 0.04230 0.04448 0.04573 0.04696 0.04736 0.04802 0.04851 0.04952 0.04974 0.05312 0.05431 0.05628 0.05739 0.05945 0.06373 0.06602 0.07929 0.07975 0.08111 0.08148 0.08315 0.08321 0.08572 0.08623 0.08771 0.08890 0.09083 0.09557 0.09720 0.10729 0.12018 0.12073 0.12863 0.13703 0.14475 0.15789 0.16065 0.16804 0.17193 0.20751 0.22127 0.22930 0.24489 0.25687 0.26825 0.27474 0.27561 0.27691 0.27718 0.28571 0.28668 0.28949 0.29175 0.29832 0.30668 0.30914 0.31492 0.31904 0.32069 0.32359 0.32430 0.32654 0.32673 0.32722 0.32799 0.32892 0.32936 0.32941 0.32971 0.32990 0.33025 0.33033 0.33075 0.33188 0.34003 0.34102 0.35300 0.43198 0.44967 0.81464 RFO step: Lambda=-6.56386067D-08. 1 2 3 0.00208207 0.00000202 0.00000000 0.00000248 0.00000213 0.00000213 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 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 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.40259 2.79101 2.62132 1.93380 2.96650 2.93849 2.93808 2.10310 2.94115 2.93995 2.10409 2.92564 2.10033 2.09103 2.92502 2.09032 2.10045 2.92769 2.09029 2.09371 2.94028 2.09444 2.08769 2.91832 2.09295 2.09815 2.91841 2.09814 2.09297 2.09255 2.09742 2.08809 2.09503 2.89416 2.08326 2.09399 2.22480 2.06433 1.99356 1.94645 1.95086 1.90890 1.91293 1.87138 1.87003 1.98001 1.98766 1.84579 1.93292 1.85401 1.85117 1.96976 1.89579 1.92883 1.90519 1.89941 1.86164 1.96949 1.92641 1.89687 1.89975 1.90557 1.86262 2.01738 1.91097 1.90299 1.88578 1.88325 1.85677 2.02586 1.89663 1.90500 1.89519 1.88712 1.84576 1.94683 1.91597 1.90577 1.92846 1.90215 1.86254 1.94861 1.90595 1.91493 1.90299 1.92773 1.86141 1.92668 1.92712 1.90833 1.92671 1.90849 1.86539 1.99839 1.85658 1.92469 1.89945 1.92137 1.85679 1.99629 1.91819 1.92077 1.83489 1.91834 1.86964 2.10463 2.13103 2.04743 -1.10426 3.08037 1.07390 2.07307 -0.02549 -2.03196 -3.11144 0.04429 -0.00436 -3.13181 1.00808 -3.04274 -1.01704 -3.12684 -0.89448 1.13123 -1.05886 1.17350 -3.08397 3.09732 0.98214 -1.05448 0.92757 -1.18761 3.05895 -1.09661 3.07140 1.03478 -3.09298 1.06034 -0.97674 -0.92580 -3.05567 1.19044 1.09923 -1.03064 -3.06772 1.15679 -0.97715 -3.00203 -1.10362 3.04563 1.02075 -3.10614 1.04311 -0.98177 -1.10348 3.03863 1.03362 1.15285 -0.98823 -2.99324 -3.12604 1.01607 -0.98894 -0.97000 -3.11356 1.13340 1.13983 -1.00372 -3.03995 -3.11784 1.02179 -1.01444 0.96755 -1.13816 3.11066 3.11236 1.00665 -1.02772 -1.14374 3.03373 0.99937 1.34925 -2.85937 -0.83066 -2.78664 -0.71208 1.31663 -0.78566 1.28890 -2.96558 -1.44443 2.77993 0.72495 0.69741 -1.36141 2.86679 2.69228 0.63345 -1.42153 0.96898 3.10429 -1.13127 3.10537 -1.04250 1.00513 -1.13655 0.99876 3.04639 -0.96839 -3.10394 1.13175 1.13905 -0.99650 -3.04399 -3.10417 1.04346 -1.00402 -2.06557 1.06166 0.04012 -3.11584 2.04695 -1.10901 0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00001 -0.00011 -0.00009 0.00013 0.00006 -0.00005 0.00006 -0.00010 0.00007 -0.00011 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00015 0.00008 0.00004 -0.00010 -0.00004 0.00003 -0.00001 0.00010 0.00004 0.00010 -0.00004 -0.00010 -0.00012 0.00013 0.00002 -0.00007 -0.00004 0.00002 0.00003 0.00003 0.00004 0.00010 -0.00009 -0.00005 -0.00001 0.00002 0.00002 -0.00007 0.00004 -0.00002 0.00002 0.00001 0.00003 0.00006 -0.00002 -0.00002 0.00011 -0.00010 -0.00003 -0.00018 0.00005 0.00011 -0.00006 -0.00002 0.00012 0.00009 -0.00006 -0.00003 -0.00074 -0.00090 -0.00085 -0.00041 -0.00058 -0.00052 0.00060 0.00064 0.00028 0.00032 0.00168 0.00165 0.00163 0.00170 0.00166 0.00164 0.00172 0.00168 0.00167 0.00039 0.00039 0.00045 0.00014 0.00014 0.00019 0.00033 0.00033 0.00038 0.00002 0.00018 0.00011 0.00006 0.00023 0.00015 -0.00005 0.00012 0.00004 0.00047 0.00060 0.00055 0.00042 0.00054 0.00050 0.00053 0.00065 0.00061 0.00020 0.00032 0.00037 0.00013 0.00025 0.00030 0.00012 0.00024 0.00029 -0.00022 -0.00018 -0.00021 -0.00030 -0.00026 -0.00029 -0.00028 -0.00024 -0.00027 -0.00003 -0.00002 0.00003 -0.00008 -0.00008 -0.00002 -0.00007 -0.00006 -0.00001 -0.00003 0.00006 0.00004 -0.00017 -0.00007 -0.00010 -0.00008 0.00002 -0.00001 -0.00035 -0.00019 -0.00043 -0.00043 -0.00026 -0.00050 -0.00040 -0.00024 -0.00047 0.00005 0.00005 0.00010 -0.00003 -0.00003 0.00002 0.00005 0.00006 0.00010 0.00001 0.00000 -0.00005 -0.00004 -0.00005 -0.00010 -0.00001 -0.00002 -0.00007 -0.00017 -0.00021 -0.00025 -0.00029 -0.00016 -0.00020 -0.00003 -0.00008 -0.00004 0.00006 -0.00013 0.00022 0.00003 0.00005 0.00013 -0.00003 -0.00003 -0.00010 0.00005 -0.00005 0.00008 -0.00002 0.00004 -0.00004 -0.00005 0.00000 -0.00027 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00026 0.00004 0.00008 -0.00023 0.00015 0.00006 -0.00009 0.00043 0.00002 -0.00028 0.00008 -0.00016 -0.00014 0.00004 0.00023 0.00003 0.00005 -0.00020 0.00003 -0.00025 0.00012 -0.00002 0.00006 0.00006 -0.00016 0.00018 -0.00004 -0.00014 0.00013 0.00005 -0.00029 0.00010 0.00001 -0.00005 0.00014 0.00012 0.00014 -0.00009 -0.00007 0.00004 -0.00012 0.00011 -0.00018 0.00011 0.00000 -0.00011 0.00007 0.00012 0.00015 -0.00018 0.00001 0.00005 -0.00013 0.00009 0.00004 0.00002 -0.00003 -0.00012 0.00000 0.00010 0.00015 -0.00016 -0.00018 0.00023 -0.00004 -0.00001 0.00015 -0.00001 0.00013 -0.00007 -0.00023 0.00002 0.00007 0.00013 -0.00020 -0.00145 -0.00172 -0.00153 -0.00082 -0.00109 -0.00090 0.00132 0.00143 0.00071 0.00083 0.00289 0.00285 0.00276 0.00276 0.00272 0.00264 0.00283 0.00279 0.00271 0.00095 0.00113 0.00114 0.00068 0.00086 0.00086 0.00097 0.00115 0.00115 -0.00031 -0.00014 -0.00027 -0.00034 -0.00017 -0.00030 -0.00047 -0.00031 -0.00044 0.00051 0.00071 0.00050 0.00054 0.00074 0.00053 0.00074 0.00093 0.00073 0.00015 0.00007 0.00002 0.00002 -0.00006 -0.00011 -0.00002 -0.00010 -0.00015 -0.00041 -0.00023 -0.00043 -0.00072 -0.00054 -0.00075 -0.00062 -0.00044 -0.00065 0.00007 0.00002 0.00001 0.00008 0.00004 0.00003 0.00013 0.00009 0.00007 0.00018 0.00023 0.00034 0.00007 0.00012 0.00023 0.00025 0.00031 0.00041 -0.00019 -0.00019 -0.00028 -0.00018 -0.00018 -0.00027 -0.00009 -0.00009 -0.00018 -0.00012 -0.00023 -0.00012 -0.00017 -0.00029 -0.00018 -0.00005 -0.00016 -0.00005 0.00016 0.00019 0.00014 0.00007 0.00010 0.00005 0.00014 0.00017 0.00012 -0.00063 -0.00074 -0.00060 -0.00072 -0.00072 -0.00084 2.40256 2.79093 2.62128 1.93386 2.96636 2.93871 2.93812 2.10315 2.94128 2.93992 2.10406 2.92554 2.10037 2.09097 2.92510 2.09030 2.10049 2.92765 2.09024 2.09370 2.94000 2.09443 2.08770 2.91836 2.09292 2.09816 2.91839 2.09816 2.09296 2.09255 2.09744 2.08806 2.09501 2.89442 2.08330 2.09407 2.22457 2.06449 1.99362 1.94635 1.95129 1.90892 1.91264 1.87146 1.86987 1.97987 1.98770 1.84601 1.93295 1.85406 1.85097 1.96979 1.89554 1.92895 1.90517 1.89947 1.86170 1.96932 1.92659 1.89683 1.89961 1.90571 1.86267 2.01709 1.91107 1.90301 1.88572 1.88339 1.85689 2.02599 1.89653 1.90493 1.89523 1.88700 1.84588 1.94665 1.91609 1.90577 1.92836 1.90222 1.86266 1.94876 1.90577 1.91494 1.90304 1.92760 1.86150 1.92672 1.92714 1.90830 1.92659 1.90849 1.86549 1.99854 1.85642 1.92451 1.89968 1.92133 1.85679 1.99644 1.91818 1.92090 1.83483 1.91811 1.86966 2.10470 2.13116 2.04723 -1.10571 3.07865 1.07237 2.07225 -0.02658 -2.03286 -3.11012 0.04572 -0.00365 -3.13099 1.01096 -3.03990 -1.01427 -3.12408 -0.89176 1.13387 -1.05603 1.17629 -3.08127 3.09827 0.98327 -1.05335 0.92824 -1.18675 3.05981 -1.09564 3.07255 1.03593 -3.09329 1.06020 -0.97701 -0.92614 -3.05584 1.19013 1.09875 -1.03095 -3.06816 1.15729 -0.97644 -3.00153 -1.10308 3.04637 1.02128 -3.10540 1.04404 -0.98104 -1.10333 3.03869 1.03364 1.15287 -0.98829 -2.99335 -3.12606 1.01597 -0.98909 -0.97041 -3.11379 1.13297 1.13911 -1.00426 -3.04069 -3.11847 1.02135 -1.01508 0.96762 -1.13814 3.11067 3.11245 1.00669 -1.02769 -1.14360 3.03382 0.99944 1.34943 -2.85914 -0.83033 -2.78657 -0.71195 1.31686 -0.78541 1.28921 -2.96516 -1.44461 2.77975 0.72467 0.69723 -1.36159 2.86652 2.69219 0.63337 -1.42171 0.96886 3.10406 -1.13138 3.10520 -1.04278 1.00496 -1.13660 0.99860 3.04634 -0.96823 -3.10375 1.13190 1.13912 -0.99640 -3.04393 -3.10403 1.04363 -1.00390 -2.06619 1.06092 0.03952 -3.11656 2.04622 -1.10985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.009011 0.002082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229864e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 12 14 35 4 5 6 15 7 8 16 9 17 18 10 19 20 12 21 22 13 23 24 11 25 26 11 27 28 29 30 31 32 14 33 34 1.2714 1.4769 1.3871 1.0233 1.5698 1.555 1.5548 1.1129 1.5564 1.5558 1.1134 1.5482 1.1114 1.1065 1.5479 1.1061 1.1115 1.5493 1.1061 1.1079 1.5559 1.1083 1.1048 1.5443 1.1075 1.1103 1.5444 1.1103 1.1076 1.1073 1.1099 1.105 1.1086 1.5315 1.1024 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 14 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 12 12 21 4 4 4 13 13 23 5 5 5 11 11 25 6 6 6 11 11 27 9 9 9 10 10 29 2 2 2 7 7 31 8 8 8 14 14 33 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 14 35 35 5 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 14 33 34 33 34 34 2 13 13 127.4718 118.2775 114.2227 111.5234 111.7762 109.3719 109.6026 107.222 107.1449 113.4462 113.8846 105.7559 110.7479 106.2272 106.0642 112.8591 108.621 110.5138 109.1591 108.8281 106.6641 112.8432 110.3754 108.6828 108.8479 109.1813 106.7204 115.5876 109.4903 109.0334 108.047 107.9025 106.3849 116.0731 108.6686 109.1487 108.5862 108.1242 105.7544 111.5454 109.7772 109.1927 110.4929 108.9852 106.7157 111.6471 109.2031 109.7175 109.0334 110.4511 106.6508 110.3906 110.4158 109.3391 110.3922 109.3485 106.8789 114.4993 106.3742 110.2765 108.8305 110.0862 106.3864 114.379 109.9041 110.052 105.1317 109.913 107.1227 120.5864 122.0993 117.3091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 14 14 14 35 35 35 12 12 35 35 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 33 33 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 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 12 12 12 12 12 12 14 14 14 14 4 4 4 4 4 4 4 4 4 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 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 7 31 32 7 31 32 1 13 1 13 7 8 16 7 8 16 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 2 31 32 2 31 32 2 31 32 14 33 34 14 33 34 14 33 34 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 1 2 1 2 1 -63.2695 176.4921 61.53 118.7779 -1.4605 -116.4225 -178.2724 2.5374 -0.2496 -179.4397 57.7586 -174.3364 -58.2719 -179.1547 -51.2498 64.8147 -60.6681 67.2368 -176.6987 177.4631 56.2725 -60.4174 53.1456 -68.045 175.2651 -62.8311 175.9783 59.2884 -177.2146 60.7527 -55.9631 -53.0445 -175.0772 68.207 62.9811 -59.0516 -175.7674 66.279 -55.9865 -172.0035 -63.2328 174.5017 58.4846 -177.9687 59.7659 -56.2512 -63.2245 174.1005 59.2219 66.0534 -56.6216 -171.5002 -179.1086 58.2164 -56.6622 -55.5772 -178.3938 64.9391 65.3075 -57.5092 -174.1762 -178.6393 58.544 -58.123 55.4368 -65.2117 178.2276 178.3251 57.6767 -58.8841 -65.5313 173.8202 57.2594 77.3064 -163.8299 -47.5936 -159.6626 -40.7989 75.4374 -45.015 73.8487 -169.915 -82.7595 159.2785 41.5368 39.9587 -78.0032 164.2551 154.2562 36.2943 -81.4474 55.5182 177.8627 -64.8167 177.9248 -59.7308 57.5898 -65.1196 57.2248 174.5454 -55.4846 -177.8428 64.8448 65.263 -57.0953 -174.4077 -177.8556 59.7861 -57.5263 -118.3482 60.8288 2.2987 -178.5243 117.2814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:11,9,10,5,6,8,13,7,12,3,4,14,2,1/E:(2,3)(4,5)/CRV:12.3,14.1/rA:35O1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s2s7;s8;s1s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248457 0.000000 5.305401 4.063403 0.000000 4.433359 3.301953 1.552841 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4.058216 2.633579 3.520057 2.173897 4.011574 4.725580 1.108558 2.744244 5.485728 6.030102 6.333662 2.177296 3.453953 3.182992 3.832337 2.461896 4.148665 3.636005 4.897689 4.864871 1.762274 0.000000 3.270911 3.267020 3.522987 2.175451 4.723275 3.997190 2.761024 1.109636 6.030573 5.477861 6.323851 3.500962 2.169636 2.628820 3.855460 2.447945 4.846984 4.905576 3.624635 4.114075 3.727705 2.498018 0.000000 4.197755 4.208138 2.817127 2.175704 4.223197 2.640573 3.493848 1.109889 5.243474 4.071849 5.156403 4.169855 2.158187 3.427134 3.220566 2.445803 4.378650 4.773267 2.009429 2.813440 4.317686 3.725849 1.761786 0.000000 8.503803 6.786452 3.499179 4.723411 2.174714 3.952374 5.055533 6.043524 1.105968 3.487754 2.175927 5.423869 6.525385 7.282823 3.785853 4.857044 2.489305 2.498892 5.004238 4.182383 4.484167 6.057374 6.883778 6.209665 0.000000 7.358715 5.767780 2.826756 4.247821 2.176138 3.389525 4.611750 5.308985 1.106801 2.830486 2.174333 4.563167 5.409537 6.171474 2.599830 4.764323 3.088219 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-395.3349 201.5531 34.6551 21.5361 -6.3674 -10.8956 4.6540 -683.0451 -621.5112 -208.4035 -24.6591 -13.3924 0.0481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,9,10,5,6,8,13,7,12,3,4,14,2,1/E:(2,3)(4,5)/CRV:12.3,14.1/rA:35O1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s2s7;s8;s1s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309851 0.000000 5.471481 4.155875 0.000000 4.600249 3.313415 1.569802 0.000000 6.759343 5.088340 1.554982 2.583286 0.000000 6.148194 5.317327 1.554765 2.586979 2.541156 0.000000 4.429477 2.545447 2.613595 1.556388 3.089127 3.987004 0.000000 3.568877 3.117991 2.619607 1.555753 3.985671 3.040731 2.560914 0.000000 7.848168 6.263192 2.585578 3.974403 1.548180 2.974169 4.547232 5.200218 0.000000 7.330108 6.450784 2.584887 3.976266 2.972594 1.547853 5.197716 4.518116 2.536109 0.000000 8.328645 7.083084 3.030571 4.469782 2.556909 2.558220 5.446126 5.417822 1.544308 1.544355 0.000000 3.706325 1.476940 3.245097 2.627807 3.846498 4.655309 1.549265 3.154005 5.037927 5.678717 6.041717 0.000000 2.455896 2.493809 3.236197 2.639907 4.695280 3.705532 3.195291 1.555928 5.700629 4.919624 5.979143 2.994791 0.000000 1.271398 1.387145 4.245440 3.413948 5.494935 5.052584 3.253364 2.594935 6.603862 6.241916 7.145721 2.568715 1.531522 0.000000 5.076585 3.764702 1.112915 2.204960 2.163632 2.162414 2.866513 2.927325 2.821345 2.820705 3.396886 2.920466 2.971222 3.866795 0.000000 5.438645 4.235752 2.157141 1.113438 2.752622 2.813078 2.151887 2.149135 4.180693 4.219620 4.542927 3.537775 3.546729 4.331916 3.085528 0.000000 7.290421 5.668968 2.181050 2.777247 1.111444 2.830756 3.369853 4.207152 2.182114 3.393572 2.838364 4.465867 5.217187 6.048446 3.080251 2.481059 0.000000 6.670923 4.730741 2.201884 2.838317 1.106523 3.509668 2.738545 4.318980 2.174165 3.974293 3.504404 3.332960 4.901775 5.403626 2.498377 3.127719 1.779056 0.000000 5.561601 5.142987 2.199643 2.843424 3.508158 1.106149 4.289855 2.692002 3.973734 2.173859 3.505070 4.785215 3.119748 4.600692 2.493122 3.219478 3.847917 4.363563 0.000000 6.696867 5.884728 2.181720 2.780549 2.833075 1.111513 4.245720 3.274109 3.398369 2.182167 2.842229 5.211721 4.298540 5.627714 3.079883 2.551093 2.669795 3.850283 1.779462 0.000000 5.482815 3.440218 2.825617 2.189676 2.693890 4.276219 1.106135 3.515334 4.137343 5.302940 5.229727 2.164614 4.218578 4.302276 3.174698 2.471831 2.881200 2.073261 4.819990 4.459350 0.000000 4.341617 2.678804 3.552742 2.185083 4.043801 4.766822 1.107941 2.777726 5.554306 6.099539 6.385552 2.164036 3.538324 3.350847 3.894471 2.442044 4.112834 3.708706 4.969018 4.857962 1.772706 0.000000 3.443934 3.188722 3.555830 2.180051 4.754607 4.028650 2.756840 1.108327 6.094320 5.547349 6.368723 3.456528 2.179126 2.694709 3.930771 2.446662 4.818923 4.969704 3.707789 4.063831 3.745906 2.510964 0.000000 4.302537 4.175686 2.852711 2.183672 4.253461 2.668079 3.508632 1.104760 5.301513 4.141233 5.198898 4.193097 2.170448 3.478026 3.299077 2.441880 4.362171 4.826415 2.109275 2.738093 4.339425 3.743277 1.764593 0.000000 8.762246 7.024820 3.537016 4.766293 2.187207 3.982484 5.147318 6.113195 1.107540 3.503565 2.192968 5.694974 6.691647 7.501475 3.824492 4.835120 2.499299 2.498490 5.025402 4.230546 4.526483 6.103864 6.928449 6.253418 0.000000 7.637962 6.062657 2.866407 4.315838 2.181697 3.380835 4.740213 5.420166 1.110294 2.808930 2.175605 4.880246 5.616535 6.425851 2.650310 4.770313 3.095360 2.488116 4.198337 4.074432 4.413850 5.821739 6.376920 5.612581 1.779543 0.000000 7.086847 6.265251 2.868100 4.319750 3.382466 2.181541 5.390515 4.746843 2.810888 1.110288 2.176270 5.563585 4.793294 6.041693 2.652207 4.807538 4.072946 4.203407 2.485187 3.095243 5.558805 6.363930 5.838951 4.491172 3.823019 2.627192 0.000000 7.954557 7.310754 3.535889 4.768568 3.980090 2.186160 6.113890 5.097306 3.503216 1.107554 2.192488 6.650483 5.525666 6.949023 3.823853 4.892151 4.223986 5.024985 2.499622 2.496856 6.275739 6.940184 6.087837 4.503662 4.355919 3.821398 1.778800 0.000000 9.191687 7.969831 4.038525 5.529987 3.518942 3.519581 6.452814 6.431513 2.191827 2.191567 1.107330 6.924736 6.864769 8.029290 4.226488 5.647335 3.847261 4.343866 4.343574 3.850304 6.201363 7.428111 7.416392 6.186911 2.538205 2.500375 2.499977 2.537617 0.000000 8.815525 7.574407 3.430705 4.639916 2.835390 2.837477 5.681875 5.626214 2.179913 2.180077 1.109908 6.521023 6.435012 7.631423 4.073456 4.440839 2.665060 3.832571 3.835427 2.670282 5.405980 6.505585 6.468822 5.315291 2.509302 3.091122 3.091600 2.508453 1.780948 0.000000 4.381038 2.079049 4.103926 3.539900 4.379670 5.595284 2.173999 4.200627 5.521409 6.526341 6.702027 1.104969 4.061774 3.405148 3.783315 4.310850 4.969535 3.621961 5.824138 6.117857 2.364475 2.576548 4.376517 5.252707 6.012674 5.323145 6.395464 7.546464 7.539968 7.175584 0.000000 4.088745 2.131977 2.849139 2.802628 3.453165 4.228099 2.192959 3.395610 4.385260 5.017708 5.391109 1.108644 3.020974 2.918767 2.203560 3.822762 4.294419 3.006805 4.386247 4.969180 2.608576 3.084286 3.995297 4.289841 5.108350 4.041725 4.745086 6.026008 6.176267 6.022132 1.772354 0.000000 2.495303 3.362230 4.070743 3.546160 5.595904 4.187662 4.247245 2.191838 6.502451 5.341904 6.575790 4.065913 1.102415 2.107686 3.827733 4.315214 6.072395 5.912161 3.358212 4.732027 5.282420 4.479848 2.635207 2.365943 7.538358 6.416630 5.192001 5.763571 7.414225 7.013648 5.107897 4.068946 0.000000 3.154985 2.817637 2.809700 2.778708 4.244618 3.287448 3.376807 2.197974 5.021964 4.246237 5.312171 2.979555 1.108094 2.174730 2.231221 3.800394 4.951717 4.478648 2.767058 4.116107 4.240333 4.014212 3.087420 2.656519 6.049986 4.784576 3.932413 4.925115 6.103060 5.922052 4.032836 2.595737 1.778342 0.000000 2.459232 1.023323 5.137019 4.255280 5.964585 6.336175 3.287049 4.053352 7.139285 7.452540 8.039463 2.158832 3.400130 2.033754 4.725606 5.107676 6.530255 5.489801 6.161399 6.887140 4.062835 3.215555 3.953313 5.113078 7.839775 6.898174 7.235319 8.325655 8.910264 8.535624 2.278918 2.868995 4.137366 3.757700 0.000000 1.4100297 0.3597059 0.3220199 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= 179 179 180 180 180 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7518 LenP2D= 25431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.19D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.684678592613 -598.698057488554 -0.013378895941 -598.952693562397 -0.254636073843 -598.815454537025 0.137239025373 -599.035155079180 -0.219700542155 -599.052533770777 -0.017378691597 -599.053002219639 -0.000468448862 -599.053040014846 -0.000037795206 -599.053049139570 -0.000009124725 -599.052889522851 0.000159616719 -599.052890093749 -0.000000570898 -599.052890086064 0.000000007685 -599.052890142601 -0.000000056537 -599.052890143398 -0.000000000797 -599.052890143523 -0.000000000124 -599.052890143571 -0.000000000048 -599.052890143581 -0.000000000010 -599.052890144 17 5.962986547284e+02 -3.324690900750e+03 1.163556589476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52114704e+00 -9.09574302e-01 -2.65328679e-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 8 7 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 -0.062179495 0.033560167 -0.001196969 0.020712918 -0.002152506 -0.003527824 -0.001448274 -0.000673606 -0.005794199 0.001134763 0.000365125 -0.008175520 -0.003170343 -0.003566863 0.004953987 -0.003841442 0.004440523 0.004872189 0.004040761 -0.008336466 -0.007445905 0.005693620 0.006916586 -0.012565087 0.005163142 -0.006468644 -0.000134175 0.004572783 0.006764257 -0.000406988 0.005828885 0.000646893 0.003849385 -0.002076122 -0.003149700 0.007551186 0.003571580 0.010121844 0.007542697 0.032346681 -0.033175148 0.010776262 0.005485241 0.000563669 -0.003531052 -0.001046786 0.000400244 0.005229347 0.000450182 0.001525928 -0.002623086 0.000973296 -0.000480657 0.001063552 0.001233709 0.000393002 0.001011699 0.000707811 -0.001666038 -0.002638872 -0.000530876 0.000995402 0.000438752 -0.001506617 -0.000242452 0.002183320 -0.000132011 -0.000035246 0.001185080 -0.001852160 -0.002478021 0.000182978 0.001089122 -0.001241430 0.000032149 -0.001445347 0.001051537 0.001489447 -0.001280987 -0.001110719 0.001532037 0.000848825 0.001274655 -0.000107926 0.001203740 0.000170369 0.001052334 -0.000578729 -0.000130567 -0.002295704 -0.001199637 0.005174811 -0.000428860 -0.003942297 -0.004796933 -0.003448695 -0.002772523 -0.007284530 -0.000535292 -0.000516574 -0.000758056 -0.001371983 -0.005536841 0.003382569 0.001281738 0.062179495 0.009282021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.061667548689 -599.061679049977 -0.000011501288 -599.061678154909 0.000000895068 -599.061679151103 -0.000000996194 -599.061679179437 -0.000000028334 -599.061679180000 -0.000000000563 -599.061679180085 -0.000000000085 -599.061679180122 -0.000000000036 -599.061679180 8 5.958732507051e+02 -3.296828227390e+03 1.149886419462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13252 0.85921 0.97205 0.85552 1.07970 1.26405 1.03286 0.26111 0.43009 0.38933 1.15918 0.83119 0.82686 0.68624 0.96645 0.96191 1.18086 0.12628 0.08487 0.48601 1.17435 0.81410 0.72055 0.57060 0.85870 0.85828 0.88851 0.05459 -0.01109 0.08151 1.17436 0.81405 0.71937 0.62703 0.86141 0.84956 0.89007 0.04503 -0.03383 0.09594 1.17430 0.81418 0.72064 0.64254 0.87187 0.88955 0.89366 0.09713 0.17367 0.18760 1.17429 0.81418 0.72042 0.64666 0.88045 0.88350 0.89244 0.11162 0.15935 0.18567 1.17429 0.81416 0.72236 0.65493 0.90388 0.89185 0.86393 0.12281 0.16005 0.12014 1.17429 0.81419 0.71942 0.67649 0.89529 0.89694 0.86376 0.13484 0.16040 0.12832 1.17430 0.81423 0.72185 0.63308 0.87532 0.88480 0.89236 0.11363 0.12129 0.17736 1.17430 0.81423 0.72160 0.63464 0.86775 0.89163 0.89364 0.09645 0.13918 0.17889 1.17430 0.81428 0.72375 0.62172 0.88612 0.85494 0.91233 0.14306 0.05709 0.19205 1.17432 0.81429 0.73046 0.63687 0.81968 0.89330 0.91833 0.11972 0.16692 0.15020 1.17425 0.81417 0.72601 0.63921 0.88514 0.91481 0.88474 0.10633 0.20496 0.12927 1.17460 0.81409 0.79335 0.24872 0.89254 0.84869 0.72264 0.09189 0.10075 0.17741 0.51791 0.28647 0.51609 0.27772 0.51274 0.29356 0.51800 0.28266 0.51778 0.27164 0.51276 0.29212 0.51560 0.27610 0.51211 0.27637 0.51281 0.27718 0.51694 0.25705 0.51504 0.28712 0.51337 0.29670 0.51331 0.29586 0.51494 0.28626 0.51528 0.28389 0.51326 0.29900 0.51563 0.27006 0.51471 0.26088 0.50983 0.25191 0.51062 0.27237 0.49335 0.18974 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 O N 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 -0.276425 -0.309834 -0.010101 -0.042988 -0.465135 -0.468592 -0.428413 -0.463946 -0.408228 -0.412307 -0.379651 -0.424083 -0.478897 0.135312 0.195621 0.206185 0.193701 0.199343 0.210575 0.195119 0.208305 0.211516 0.210008 0.226015 0.197844 0.189929 0.190832 0.198802 0.200837 0.187742 0.214310 0.224407 0.238263 0.217018 0.316913 0.00000 1.57538218e+00 -1.07048167e+00 -2.38654809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0042 -2.7209 -0.6066 4.8790 -108.7130 -83.8910 -86.2967 12.2820 2.8289 -2.1086 -15.7461 9.0759 6.6702 12.2820 2.8289 -2.1086 84.8418 -7.2426 -3.0709 -12.5424 -54.0207 -16.1024 -5.7703 -0.3134 0.4890 8.7140 -4033.9040 -814.5758 -381.8769 243.9387 52.6934 32.2987 -16.7567 -8.9998 -6.5491 -727.8175 -655.4001 -210.5616 -39.2667 -9.4489 5.7535 0 -599.0616792 4.836E-9 2.152E-5 -11.7068658,6.7477239,4.9591418,9.1313718,2.1032231,-1.5676805 C01 [X(C12H21N1O1)] 1.5753822 -1.0704817 -0.2386548 @ -0.000008124 0.000013886 0.000041765 0.000010969 0.000011050 0.000022050 -0.000069324 0.000021670 -0.000044294 0.000018382 0.000020802 0.000034408 0.000049614 -0.000029793 0.000009061 -0.000002280 0.000004140 0.000007785 -0.000024255 -0.000046476 -0.000022120 -0.000020936 0.000014433 0.000029839 -0.000012836 -0.000042273 -0.000012749 0.000023567 -0.000016901 0.000013086 0.000021046 -0.000001579 -0.000026151 0.000006315 0.000038035 -0.000012143 0.000077600 0.000030855 -0.000034621 -0.000006569 -0.000053548 0.000016489 0.000005933 0.000002832 0.000009376 -0.000028817 0.000015777 -0.000003749 -0.000010802 0.000012732 -0.000024070 0.000010618 0.000005316 -0.000013295 0.000014699 0.000004489 0.000012871 -0.000006332 -0.000005506 -0.000006815 -0.000027662 0.000014008 0.000001317 -0.000007936 0.000017957 0.000001349 -0.000005181 0.000007416 0.000021249 0.000007304 0.000012993 0.000021639 -0.000002629 -0.000001129 -0.000026739 -0.000001784 -0.000012978 -0.000014584 -0.000000140 -0.000017451 -0.000001653 0.000011170 -0.000020625 -0.000007961 -0.000003643 -0.000014677 -0.000014664 -0.000004048 -0.000010837 -0.000023259 -0.000019139 0.000021296 0.000013709 0.000002884 0.000009590 -0.000000213 0.000006648 0.000007852 0.000013719 0.000010124 -0.000012644 0.000025172 -0.000014437 -0.000000711 -0.000005803 174.13449999999995 AuxInfo=1/0/N:11,9,10,5,6,8,13,7,12,3,4,14,2,1/E:(2,3)(4,5)/CRV:12.3,14.1/rA:35O1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s2s7;s8;s1s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000243897 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,9,10,5,6,8,13,7,12,3,4,14,2,1/E:(2,3)(4,5)/CRV:12.3,14.1/rA:35O1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s2s7;s8;s1s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7697.inp" -scrdir="/scratch/" chk=000243897-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 000243897 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 16 14 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 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 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 2 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 (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| 0.000284 0.000059 0.066946 0.026645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.189353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.0068844948 182 420 182 54 54 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 35 35 35 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 0 174.13449999999995 AuxInfo=1/0/N:11,9,10,5,6,8,13,7,12,3,4,14,2,1/E:(2,3)(4,5)/CRV:12.3,14.1/rA:35O1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s2s7;s8;s1s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309851 0.000000 5.471481 4.155875 0.000000 4.600248 3.313415 1.569802 0.000000 6.759343 5.088340 1.554983 2.583286 0.000000 6.148194 5.317327 1.554765 2.586979 2.541155 0.000000 4.429477 2.545446 2.613596 1.556388 3.089128 3.987004 0.000000 3.568877 3.117991 2.619607 1.555753 3.985670 3.040731 2.560914 0.000000 7.848168 6.263192 2.585578 3.974403 1.548180 2.974169 4.547233 5.200218 0.000000 7.330108 6.450784 2.584887 3.976266 2.972594 1.547853 5.197716 4.518116 2.536108 0.000000 8.328645 7.083084 3.030571 4.469782 2.556909 2.558220 5.446126 5.417822 1.544307 1.544355 0.000000 3.706325 1.476939 3.245097 2.627807 3.846498 4.655309 1.549265 3.154005 5.037927 5.678717 6.041717 0.000000 2.455895 2.493809 3.236197 2.639907 4.695280 3.705532 3.195291 1.555928 5.700629 4.919624 5.979143 2.994791 0.000000 1.271397 1.387146 4.245440 3.413948 5.494936 5.052584 3.253364 2.594936 6.603863 6.241917 7.145721 2.568716 1.531522 0.000000 5.076585 3.764702 1.112915 2.204960 2.163632 2.162414 2.866513 2.927325 2.821344 2.820705 3.396886 2.920466 2.971222 3.866796 0.000000 5.438645 4.235752 2.157141 1.113439 2.752622 2.813077 2.151887 2.149135 4.180694 4.219620 4.542927 3.537775 3.546729 4.331917 3.085529 0.000000 7.290421 5.668968 2.181051 2.777248 1.111444 2.830755 3.369853 4.207152 2.182114 3.393572 2.838364 4.465868 5.217187 6.048447 3.080251 2.481059 0.000000 6.670922 4.730740 2.201884 2.838317 1.106524 3.509668 2.738544 4.318980 2.174166 3.974293 3.504405 3.332959 4.901774 5.403626 2.498377 3.127719 1.779057 0.000000 5.561601 5.142987 2.199642 2.843424 3.508157 1.106149 4.289855 2.692002 3.973734 2.173859 3.505070 4.785215 3.119748 4.600693 2.493123 3.219478 3.847917 4.363563 0.000000 6.696866 5.884728 2.181720 2.780549 2.833075 1.111512 4.245721 3.274109 3.398369 2.182167 2.842229 5.211721 4.298540 5.627714 3.079883 2.551093 2.669795 3.850284 1.779461 0.000000 5.482815 3.440218 2.825618 2.189676 2.693890 4.276219 1.106136 3.515335 4.137343 5.302940 5.229727 2.164614 4.218578 4.302277 3.174698 2.471832 2.881200 2.073261 4.819990 4.459351 0.000000 4.341616 2.678803 3.552742 2.185083 4.043801 4.766821 1.107941 2.777726 5.554306 6.099538 6.385551 2.164036 3.538324 3.350847 3.894471 2.442045 4.112835 3.708706 4.969017 4.857962 1.772707 0.000000 3.443935 3.188722 3.555830 2.180051 4.754607 4.028650 2.756840 1.108328 6.094320 5.547349 6.368723 3.456528 2.179127 2.694710 3.930772 2.446662 4.818922 4.969704 3.707789 4.063831 3.745906 2.510964 0.000000 4.302537 4.175686 2.852711 2.183671 4.253460 2.668078 3.508632 1.104760 5.301513 4.141232 5.198897 4.193096 2.170449 3.478026 3.299077 2.441880 4.362170 4.826415 2.109275 2.738092 4.339425 3.743277 1.764593 0.000000 8.762245 7.024820 3.537016 4.766293 2.187207 3.982483 5.147318 6.113195 1.107541 3.503565 2.192969 5.694973 6.691647 7.501475 3.824492 4.835120 2.499299 2.498490 5.025402 4.230547 4.526483 6.103864 6.928448 6.253417 0.000000 7.637961 6.062656 2.866406 4.315838 2.181696 3.380835 4.740213 5.420166 1.110293 2.808930 2.175605 4.880246 5.616534 6.425851 2.650309 4.770313 3.095360 2.488115 4.198336 4.074432 4.413849 5.821739 6.376920 5.612580 1.779543 0.000000 7.086847 6.265251 2.868100 4.319750 3.382466 2.181541 5.390516 4.746843 2.810888 1.110289 2.176271 5.563585 4.793293 6.041693 2.652207 4.807539 4.072946 4.203408 2.485186 3.095243 5.558805 6.363930 5.838952 4.491171 3.823020 2.627192 0.000000 7.954557 7.310754 3.535889 4.768568 3.980090 2.186161 6.113891 5.097306 3.503216 1.107555 2.192488 6.650484 5.525667 6.949023 3.823854 4.892151 4.223986 5.024985 2.499623 2.496856 6.275739 6.940184 6.087837 4.503662 4.355919 3.821399 1.778801 0.000000 9.191687 7.969830 4.038524 5.529987 3.518941 3.519581 6.452814 6.431513 2.191827 2.191567 1.107329 6.924736 6.864768 8.029290 4.226488 5.647334 3.847261 4.343867 4.343573 3.850304 6.201363 7.428111 7.416392 6.186910 2.538205 2.500375 2.499977 2.537617 0.000000 8.815525 7.574407 3.430706 4.639916 2.835390 2.837477 5.681876 5.626214 2.179913 2.180077 1.109909 6.521022 6.435012 7.631423 4.073456 4.440839 2.665059 3.832572 3.835427 2.670282 5.405980 6.505585 6.468822 5.315290 2.509302 3.091123 3.091601 2.508453 1.780949 0.000000 4.381038 2.079048 4.103927 3.539900 4.379670 5.595284 2.173998 4.200627 5.521409 6.526341 6.702028 1.104969 4.061773 3.405149 3.783315 4.310850 4.969536 3.621961 5.824138 6.117857 2.364475 2.576548 4.376517 5.252707 6.012674 5.323145 6.395465 7.546465 7.539968 7.175585 0.000000 4.088744 2.131978 2.849139 2.802627 3.453165 4.228099 2.192959 3.395610 4.385259 5.017707 5.391108 1.108645 3.020974 2.918767 2.203559 3.822762 4.294419 3.006805 4.386247 4.969179 2.608575 3.084286 3.995297 4.289840 5.108350 4.041724 4.745086 6.026009 6.176266 6.022132 1.772355 0.000000 2.495303 3.362231 4.070743 3.546160 5.595904 4.187663 4.247245 2.191838 6.502451 5.341904 6.575790 4.065913 1.102415 2.107686 3.827734 4.315214 6.072395 5.912162 3.358212 4.732027 5.282421 4.479848 2.635207 2.365943 7.538358 6.416630 5.192001 5.763571 7.414225 7.013648 5.107898 4.068946 0.000000 3.154985 2.817637 2.809699 2.778708 4.244618 3.287448 3.376807 2.197974 5.021964 4.246237 5.312171 2.979555 1.108094 2.174730 2.231221 3.800394 4.951717 4.478648 2.767059 4.116107 4.240333 4.014211 3.087421 2.656519 6.049986 4.784575 3.932412 4.925115 6.103059 5.922052 4.032836 2.595737 1.778343 0.000000 2.459231 1.023323 5.137019 4.255280 5.964586 6.336175 3.287049 4.053352 7.139285 7.452540 8.039463 2.158832 3.400130 2.033755 4.725606 5.107676 6.530255 5.489800 6.161400 6.887140 4.062835 3.215555 3.953313 5.113079 7.839775 6.898173 7.235319 8.325656 8.910264 8.535625 2.278918 2.868995 4.137367 3.757699 0.000000 C12H21NO 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 0 174.13449999999995 AuxInfo=1/0/N:11,9,10,5,6,8,13,7,12,3,4,14,2,1/E:(2,3)(4,5)/CRV:12.3,14.1/rA:35O1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s2s7;s8;s1s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4100297 0.3597060 0.3220199 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= 8001 NPrTT= 39697 LenC2= 7518 LenP2D= 25431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.19D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.701922913058 -598.676551740285 0.025371172773 -598.930523655182 -0.253971914897 -598.716498995543 0.214024659639 -599.027257738420 -0.310758742877 -599.060998063212 -0.033740324792 -599.061919021006 -0.000920957794 -599.062057426327 -0.000138405321 -599.062072300395 -0.000014874068 -599.061673915098 0.000398385297 -599.061674637006 -0.000000721908 -599.061674621608 0.000000015398 -599.061674720053 -0.000000098446 -599.061674738991 -0.000000018938 -599.061674740017 -0.000000001026 -599.061674740125 -0.000000000108 -599.061674740120 0.000000000006 -599.061674740 17 5.958732605665e+02 -3.296828224612e+03 1.149886404810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743821. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.91D-15 1.00D-09 XBig12= 1.43D+02 4.90D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.91D-15 1.00D-09 XBig12= 4.59D+01 1.96D+00. 105 vectors produced by pass 2 Test12= 6.91D-15 1.00D-09 XBig12= 7.56D-02 2.53D-02. 105 vectors produced by pass 3 Test12= 6.91D-15 1.00D-09 XBig12= 4.99D-05 5.75D-04. 46 vectors produced by pass 4 Test12= 6.91D-15 1.00D-09 XBig12= 2.22D-09 4.01D-06. 3 vectors produced by pass 5 Test12= 6.91D-15 1.00D-09 XBig12= 1.09D-13 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 469 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.293 4.427 131.255 0.019 -0.778 106.272 232.150 20.009 222.495 3.660 -0.690 187.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2173.100S 2018-01-20T05:22:28.000+01:00 -18.71736 -14.01584 -9.98793 -9.94181 -9.90553 -9.90168 -9.89959 -9.89859 -9.89717 -9.89154 -9.89106 -9.89010 -9.89002 -9.88899 -0.93029 -0.83424 -0.76137 -0.72752 -0.69438 -0.66796 -0.66637 -0.62055 -0.58871 -0.55127 -0.54322 -0.51137 -0.49786 -0.49075 -0.45335 -0.43520 -0.41640 -0.40719 -0.39799 -0.39030 -0.38200 -0.38119 -0.36262 -0.35747 -0.35310 -0.33437 -0.33265 -0.32868 -0.31421 -0.30640 -0.30356 -0.29750 -0.29446 -0.28547 -0.27631 -0.26815 -0.25384 -0.24995 -0.20420 -0.18647 -0.01428 0.05767 0.06645 0.07594 0.08614 0.09283 0.10519 0.10812 0.11033 0.11188 0.11730 0.12998 0.13631 0.13680 0.14209 0.14611 0.15868 0.16185 0.17109 0.17604 0.18288 0.18701 0.18923 0.19414 0.19754 0.20339 0.21131 0.21388 0.21865 0.22214 0.23280 0.23998 0.24629 0.25332 0.26340 0.27138 0.27769 0.29240 0.29790 0.30917 0.31444 0.31712 0.32988 0.33905 0.34913 0.35263 0.36325 0.36701 0.36856 0.37955 0.38733 0.39713 0.40498 0.42515 0.42810 0.44143 0.45843 0.46589 0.48012 0.48242 0.48852 0.50685 0.51855 0.52078 0.54118 0.55446 0.57380 0.58708 0.62789 0.65398 0.66862 0.71183 0.72395 0.72866 0.76490 0.78382 0.79474 0.82865 0.84419 0.85508 0.87542 0.89251 0.91758 0.95470 0.96048 0.96213 0.98738 0.98880 1.03010 1.03466 1.05367 1.08036 1.08616 1.10087 1.11382 1.12354 1.13501 1.14105 1.15983 1.17205 1.17696 1.18498 1.19851 1.24239 1.25992 1.29866 1.33473 1.37065 1.39412 1.42346 1.45769 1.49410 1.54733 1.68137 22.41552 22.47239 22.53506 22.58332 22.61206 22.62063 22.64207 22.67222 22.68749 22.69213 22.70135 22.70442 31.47613 41.56907 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 O N 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 -0.276410 -0.309782 -0.009918 -0.042790 -0.465367 -0.468570 -0.428554 -0.464214 -0.408130 -0.412537 -0.379512 -0.424028 -0.478782 0.135242 0.195565 0.206164 0.193741 0.199358 0.210581 0.195115 0.208298 0.211533 0.210070 0.226075 0.197846 0.189919 0.190884 0.198827 0.200806 0.187711 0.214306 0.224394 0.238253 0.216994 0.316911 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 O N C C C C C C C C C C C C -0.276410 0.007129 0.185646 0.163375 -0.072268 -0.062874 -0.008722 -0.028069 -0.020365 -0.022826 0.009005 0.014672 -0.023536 0.135242 0.00000 1.57906758e+00 1.07140625e+00 2.08266390e-01 1.58293278e+02 4.42662514e+00 1.31255321e+02 1.86445667e-02 -7.77716456e-01 1.06271703e+02 -29.3837 -12.4106 -0.0008 -0.0004 0.0001 2.6019 24.4297 49.6270 84.9050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4544 49.5754 84.7789 115.3815 141.3759 214.5545 222.6306 256.3374 279.4445 321.1404 329.7664 392.6473 409.3847 422.8425 430.8495 444.5533 457.7779 510.7750 538.1767 594.3549 605.2710 691.1695 725.4370 782.7658 788.1661 802.6122 843.5154 864.5728 878.0059 883.8078 893.6469 918.0346 926.4388 952.2349 988.4144 1000.1189 1034.8056 1055.6432 1058.4533 1066.5286 1076.6590 1108.3947 1116.0574 1127.5300 1132.0765 1165.9870 1190.9914 1199.9115 1210.0021 1239.6667 1254.5425 1259.1073 1263.2236 1273.0817 1298.8967 1308.8733 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