Gaussian 09 GINC-KIMIK2021 CBGUSER 000096511 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:12,13,15,20,19,17,18,6,7,14,8,16,5,11,10,9,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:39OO1ONCCCC3C3C3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s4s8;s2s8;s4;s7;s7;s10s11;s4;s3s11;s14;s16;s17s18;s3;s5;s6;s6;s7;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24270.inp" -scrdir="/scratch/" chk=000096511.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096511 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R41 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 18 18 19 20 20 20 5 9 10 16 20 9 11 15 6 7 21 8 22 23 12 13 24 9 10 14 14 16 25 26 27 28 29 30 17 31 32 33 18 19 34 19 35 36 37 38 39 1.45 1.3961 1.2229 1.3651 1.4249 1.3848 1.4206 1.4605 1.5343 1.525 1.0977 1.4696 1.0955 1.0903 1.5298 1.5298 1.0981 1.3288 1.4642 1.4895 1.4195 1.4064 1.0954 1.0953 1.0949 1.0955 1.0961 1.0926 1.401 1.09 1.0938 1.0983 1.3991 1.3913 1.0865 1.391 1.0873 1.0861 1.0955 1.0947 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 16 9 9 11 1 1 1 6 6 7 5 5 5 8 8 22 5 5 5 12 12 13 6 6 9 1 1 4 2 2 8 4 4 14 7 7 7 25 25 26 7 7 7 28 28 29 10 10 11 4 4 4 31 31 32 3 3 11 14 14 19 16 16 19 17 17 18 3 3 3 37 37 38 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 20 20 20 20 20 20 9 20 11 15 15 6 7 21 7 21 21 8 22 23 22 23 23 12 13 24 13 24 24 9 10 10 4 8 8 8 14 14 14 16 16 25 26 27 26 27 27 28 29 30 29 30 30 11 17 17 31 32 33 32 33 33 11 18 18 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 104.648 116.9339 118.8231 122.6973 118.4795 108.5154 108.3364 107.4289 112.7776 109.7114 109.9091 100.3551 110.6852 115.4274 110.3087 111.5575 108.3219 110.8511 110.8534 109.6098 110.2906 106.7452 108.3711 111.3392 127.9273 120.7318 121.5446 113.534 124.9203 121.7518 122.6025 115.6457 119.8662 123.1205 117.0133 111.2369 110.7313 111.4703 107.8617 108.1058 107.2647 111.2796 110.4219 112.7493 107.5176 108.328 106.2856 120.0122 118.4297 121.558 111.6748 113.2236 110.0677 113.9224 104.0181 103.1082 123.8925 114.7383 121.3691 119.7818 121.3548 118.8634 120.3911 120.4013 119.2075 119.8866 120.0589 120.0545 112.6857 108.7847 108.9045 108.6378 109.6832 108.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 20 20 16 16 16 11 11 15 15 9 9 15 15 9 9 9 11 11 11 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 22 22 23 23 5 5 5 13 13 13 24 24 24 5 5 5 12 12 12 24 24 24 6 6 10 10 6 6 9 9 2 2 8 8 4 4 16 16 4 4 14 14 10 10 11 11 3 3 11 11 14 14 34 34 16 16 35 35 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 9 9 16 16 20 20 20 9 9 9 9 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 7 21 4 8 11 18 37 38 39 1 8 1 8 14 16 14 16 31 32 33 31 32 33 8 22 23 8 22 23 8 22 23 12 13 24 12 13 24 12 13 24 9 10 9 10 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 4 1 4 2 14 2 14 11 17 11 17 10 17 10 17 3 18 3 18 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 -12.3254 110.4346 -130.8766 -172.6729 7.6928 -90.0016 89.9415 29.3863 -91.1478 151.3263 -179.917 -0.326 0.2498 179.8409 0.1248 -179.8762 179.9651 -0.0359 -103.7483 126.0589 11.2566 76.418 -53.7748 -168.5772 12.1292 -104.3664 132.1592 -107.9008 135.6036 12.1292 129.2275 12.7318 -110.7425 58.4493 -178.718 -59.131 178.5823 -58.5851 61.002 -58.6565 64.1762 -176.2368 -7.6792 172.8036 109.097 -70.4202 -130.4646 50.0183 59.5755 179.5052 -61.1632 -63.5825 56.3472 175.6788 178.892 -61.1782 58.1533 -52.3201 -171.6409 69.6344 70.8365 -48.4842 -167.2089 -172.6468 68.0324 -50.6922 0.3667 -179.2532 179.9237 0.3038 -0.5125 179.3936 -179.9893 -0.0832 179.81 -0.1512 -0.0952 179.9436 0.0723 -179.9677 -179.9268 0.0332 -0.0851 179.9755 179.914 -0.0254 179.944 -0.0432 -0.0167 179.9962 -179.9434 0.1355 0.0012 -179.9199 -0.0088 179.9897 179.9786 -0.0229 0.0165 -179.982 179.9386 -0.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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= 11189 LenP2D= 36046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00322 0.00367 0.00538 0.00577 0.00918 0.01075 0.01191 0.01539 0.01574 0.01711 0.01836 0.01874 0.02079 0.02132 0.02143 0.02174 0.02207 0.02214 0.02272 0.03125 0.03700 0.03806 0.03953 0.04295 0.04670 0.04772 0.05213 0.05422 0.05522 0.05608 0.05641 0.05845 0.07073 0.07712 0.08355 0.08461 0.09265 0.10179 0.10858 0.14866 0.14948 0.15905 0.15984 0.15997 0.15998 0.16003 0.16004 0.16009 0.16019 0.16041 0.16062 0.16069 0.16199 0.16379 0.16393 0.17117 0.18740 0.21665 0.22267 0.22646 0.23405 0.23946 0.24668 0.24991 0.25135 0.25353 0.26225 0.27379 0.29167 0.29569 0.30123 0.30731 0.32594 0.33112 0.33733 0.33799 0.33938 0.34005 0.34130 0.34187 0.34198 0.34208 0.34224 0.34275 0.34336 0.34419 0.34501 0.34532 0.34647 0.34781 0.34856 0.35112 0.35213 0.35324 0.35788 0.36964 0.38169 0.40481 0.41826 0.43220 0.44048 0.45318 0.46154 0.46916 0.47419 0.50176 0.55039 0.59576 0.72771 0.88833 RFO step: Lambda=-5.40314400D-07. 1 2 3 0.00144726 0.00000296 0.00000000 0.00000152 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.90480 2.63102 2.42737 2.66696 2.76614 2.60516 2.70180 2.81301 2.94787 2.90462 2.09341 2.86040 2.08521 2.09289 2.92102 2.92825 2.09652 2.61542 2.71205 2.84396 2.71886 2.72226 2.09263 2.08871 2.08457 2.09206 2.08752 2.08747 2.68136 2.07831 2.07760 2.07690 2.66278 2.64163 2.06828 2.67593 2.06628 2.06884 2.09246 2.09233 2.07929 1.85471 2.05808 2.03619 2.05989 2.18604 1.83991 1.89077 1.81732 2.02853 1.94779 1.92437 1.80116 1.95325 1.94513 1.95658 1.94001 1.86929 1.94907 1.90795 1.87254 1.93520 1.89956 1.89779 1.90634 2.25906 2.11698 2.07545 1.99714 2.21058 2.17415 2.13302 1.97600 2.08364 2.14502 2.05451 1.93323 1.92853 1.94002 1.88070 1.88694 1.89262 1.93367 1.92201 1.95819 1.87881 1.88639 1.88216 2.14267 2.03795 2.10251 1.92587 1.93263 1.87658 1.89543 1.91729 1.91614 2.05235 2.12842 2.10240 2.11037 2.03205 2.14076 2.11027 2.09184 2.08107 2.08607 2.10864 2.08847 1.94512 1.94369 1.83045 1.91440 1.91365 1.91481 0.19192 2.37448 -1.86045 3.04355 -0.10206 3.11698 -0.01781 1.09221 -1.05181 -3.12171 3.12280 -0.01423 -0.06550 3.08066 0.02636 -3.10991 -3.06475 0.08218 -2.12245 2.06162 -0.03167 0.96802 -1.13109 3.05881 -0.20549 -2.31256 1.87785 -2.29941 1.87671 -0.21607 1.75669 -0.35038 -2.44315 0.94727 3.09528 -1.13283 3.01356 -1.12162 0.93346 -1.03105 1.11696 -3.11115 0.15416 -3.03101 2.25896 -0.92621 -1.93271 1.16531 1.08862 -3.11174 -1.00955 -1.04381 1.03901 3.14120 -3.13054 -1.04772 1.05447 -1.08594 3.12068 1.02410 1.07030 -1.00627 -3.10285 -3.12510 1.08152 -1.01506 -0.03661 3.10060 -3.13881 -0.00161 0.04655 -3.08905 3.13999 0.00439 -3.12690 0.00379 0.00886 3.13955 -0.02482 3.12806 3.11171 -0.01859 0.02513 -3.12315 -3.11121 0.02369 -3.12911 0.01073 0.00185 -3.14149 3.12235 -0.01439 -0.01225 3.13420 0.01030 -3.13708 -3.12943 0.00638 -0.00511 -3.14098 3.13166 -0.00422 0.00009 -0.00018 0.00004 -0.00009 0.00000 0.00007 0.00002 0.00014 -0.00015 0.00007 -0.00003 -0.00009 -0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00017 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 0.00004 -0.00005 0.00003 -0.00007 -0.00008 -0.00013 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00005 -0.00002 0.00002 0.00003 -0.00005 -0.00006 0.00008 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00008 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00012 -0.00005 -0.00006 -0.00003 -0.00004 0.00008 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00007 0.00006 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00006 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00001 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-0.00037 -0.00034 -0.00030 -0.00038 -0.00034 -0.00020 -0.00027 -0.00023 -0.00048 -0.00052 -0.00055 -0.00022 -0.00026 -0.00029 -0.00029 -0.00033 -0.00037 0.00008 0.00025 0.00004 0.00021 -0.00023 0.00010 -0.00018 0.00014 -0.00005 -0.00049 -0.00037 -0.00080 0.00027 0.00072 -0.00062 -0.00017 0.00006 -0.00111 0.00098 -0.00018 0.00074 0.00030 0.00032 -0.00012 -0.00081 -0.00025 0.00041 0.00097 -0.00010 -0.00029 0.00037 0.00018 -0.00027 -0.00008 -0.00083 -0.00064 0.00033 -0.00025 0.00005 -0.00038 -0.00028 0.00008 0.00003 0.00017 -0.00026 0.00006 -0.00007 -0.00019 0.00000 -0.00002 -0.00004 -0.00003 -0.00006 0.00000 -0.00010 -0.00009 -0.00024 0.00005 -0.00004 -0.00003 -0.00008 -0.00001 -0.00002 -0.00004 0.00008 -0.00017 0.00016 -0.00011 -0.00015 -0.00014 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00006 -0.00008 0.00001 -0.00001 0.00009 -0.00008 0.00009 -0.00016 0.00007 0.00010 -0.00005 0.00012 -0.00005 0.00008 0.00001 -0.00006 -0.00010 0.00007 -0.00007 -0.00006 0.00004 0.00000 0.00002 0.00008 -0.00008 0.00001 0.00018 -0.00005 -0.00012 -0.00001 -0.00008 0.00009 0.00006 -0.00008 0.00002 -0.00009 -0.00002 0.00000 -0.00001 0.00005 0.00008 0.00001 0.00013 0.00000 -0.00006 -0.00007 -0.00002 -0.00005 0.00006 -0.00001 -0.00007 0.00006 0.00000 -0.00028 0.00029 0.00001 -0.00014 0.00007 0.00005 -0.00003 -0.00013 0.00016 -0.00010 0.00013 -0.00004 0.00007 -0.00002 -0.00006 -0.00011 0.00027 0.00019 -0.00022 0.00012 -0.00023 -0.00045 -0.00036 -0.00045 -0.00004 0.00016 0.00319 0.00459 -0.00445 -0.00427 -0.00425 -0.00012 -0.00035 0.00170 0.00148 0.00012 0.00092 -0.00184 -0.00105 -0.00348 -0.00312 -0.00317 -0.00148 -0.00113 -0.00118 0.00056 0.00050 0.00060 0.00045 0.00040 0.00050 0.00037 0.00031 0.00041 -0.00014 -0.00009 -0.00014 -0.00013 -0.00008 -0.00013 0.00002 0.00007 0.00002 -0.00046 -0.00017 -0.00043 -0.00014 -0.00060 -0.00030 -0.00066 -0.00075 -0.00066 -0.00065 -0.00074 -0.00065 -0.00070 -0.00078 -0.00069 -0.00001 -0.00003 -0.00010 0.00006 0.00005 -0.00002 0.00009 0.00008 0.00001 0.00022 0.00043 -0.00004 0.00017 -0.00036 -0.00012 -0.00004 0.00020 -0.00017 -0.00053 -0.00040 -0.00076 0.00025 0.00062 -0.00051 -0.00014 0.00024 -0.00114 0.00102 -0.00035 0.00072 0.00033 0.00037 -0.00002 -0.00081 -0.00008 0.00063 0.00136 -0.00011 -0.00040 0.00030 0.00001 -0.00039 -0.00010 -0.00112 -0.00083 2.90513 2.63076 2.42742 2.66658 2.76586 2.60524 2.70183 2.81317 2.94761 2.90468 2.09334 2.86021 2.08521 2.09287 2.92099 2.92822 2.09646 2.61542 2.71194 2.84388 2.71862 2.72231 2.09259 2.08868 2.08449 2.09205 2.08749 2.08743 2.68144 2.07813 2.07777 2.07679 2.66263 2.64149 2.06828 2.67596 2.06628 2.06882 2.09245 2.09232 2.07925 1.85477 2.05800 2.03620 2.05988 2.18613 1.83983 1.89086 1.81717 2.02859 1.94789 1.92432 1.80129 1.95320 1.94521 1.95659 1.93996 1.86919 1.94915 1.90788 1.87248 1.93524 1.89956 1.89781 1.90642 2.25897 2.11699 2.07563 1.99709 2.21046 2.17413 2.13294 1.97609 2.08370 2.14494 2.05453 1.93314 1.92852 1.94002 1.88068 1.88699 1.89270 1.93368 1.92214 1.95819 1.87875 1.88632 1.88215 2.14262 2.03801 2.10250 1.92580 1.93269 1.87657 1.89515 1.91758 1.91615 2.05221 2.12850 2.10245 2.11034 2.03192 2.14092 2.11017 2.09198 2.08103 2.08614 2.10862 2.08841 1.94501 1.94397 1.83064 1.91418 1.91377 1.91458 0.19147 2.37412 -1.86091 3.04351 -0.10191 3.12017 -0.01322 1.08776 -1.05608 -3.12596 3.12268 -0.01457 -0.06380 3.08214 0.02648 -3.10899 -3.06659 0.08113 -2.12593 2.05850 -0.03484 0.96654 -1.13221 3.05763 -0.20493 -2.31206 1.87845 -2.29895 1.87710 -0.21557 1.75707 -0.35006 -2.44274 0.94713 3.09519 -1.13297 3.01342 -1.12170 0.93333 -1.03103 1.11704 -3.11113 0.15370 -3.03118 2.25852 -0.92636 -1.93330 1.16500 1.08796 -3.11249 -1.01021 -1.04446 1.03827 3.14055 -3.13124 -1.04850 1.05378 -1.08595 3.12065 1.02401 1.07035 -1.00623 -3.10287 -3.12501 1.08160 -1.01505 -0.03639 3.10103 -3.13885 -0.00143 0.04619 -3.08917 3.13995 0.00459 -3.12708 0.00326 0.00846 3.13879 -0.02458 3.12868 3.11121 -0.01873 0.02538 -3.12429 -3.11019 0.02333 -3.12838 0.01107 0.00223 -3.14151 3.12154 -0.01447 -0.01162 3.13556 0.01019 -3.13748 -3.12912 0.00639 -0.00550 -3.14108 3.13054 -0.00505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000038 0.009414 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.181748e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 18 18 19 20 20 20 5 9 10 16 20 9 11 15 6 7 21 8 22 23 12 13 24 9 10 14 14 16 25 26 27 28 29 30 17 31 32 33 18 19 34 19 35 36 37 38 39 1.5372 1.3923 1.2845 1.4113 1.4638 1.3786 1.4297 1.4886 1.5599 1.5371 1.1078 1.5137 1.1034 1.1075 1.5457 1.5496 1.1094 1.384 1.4352 1.505 1.4388 1.4406 1.1074 1.1053 1.1031 1.1071 1.1047 1.1046 1.4189 1.0998 1.0994 1.099 1.4091 1.3979 1.0945 1.416 1.0934 1.0948 1.1073 1.1072 1.1003 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 16 9 9 11 1 1 1 6 6 7 5 5 5 8 8 22 5 5 5 12 12 13 6 6 9 1 1 4 2 2 8 4 4 14 7 7 7 25 25 26 7 7 7 28 28 29 10 10 11 4 4 4 31 31 32 3 3 11 14 14 19 16 16 19 17 17 18 3 3 3 37 37 38 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 20 20 20 20 20 20 9 20 11 15 15 6 7 21 7 21 21 8 22 23 22 23 23 12 13 24 13 24 24 9 10 10 4 8 8 8 14 14 14 16 16 25 26 27 26 27 27 28 29 30 29 30 30 11 17 17 31 32 33 32 33 33 11 18 18 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 106.2673 117.9192 116.6653 118.0232 125.2511 105.4189 108.3329 104.125 116.2259 111.6001 110.258 103.1989 111.9129 111.4478 112.1039 111.1547 107.1025 111.6736 109.3173 107.2886 110.8789 108.8367 108.7354 109.225 129.4344 121.2941 118.9145 114.4279 126.6571 124.5694 122.213 113.2167 119.3839 122.9005 117.7149 110.7662 110.4969 111.1548 107.756 108.1137 108.4393 110.791 110.1231 112.196 107.6478 108.0823 107.8401 122.7659 116.766 120.4652 110.3444 110.7313 107.5198 108.6002 109.8528 109.7866 117.5908 121.9496 120.4584 120.9155 116.4279 122.6566 120.9093 119.8539 119.2363 119.5228 120.8161 119.6603 111.4474 111.3655 104.877 109.6871 109.6443 109.7107 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 9 9 9 5 5 20 20 16 16 16 11 11 15 15 9 9 15 15 9 9 9 11 11 11 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 22 22 23 23 5 5 5 13 13 13 24 24 24 5 5 5 12 12 12 24 24 24 6 6 10 10 6 6 9 9 2 2 8 8 4 4 16 16 4 4 14 14 10 10 11 11 3 3 11 11 14 14 34 34 16 16 35 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 5 5 5 9 9 16 16 20 20 20 9 9 9 9 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 7 21 4 8 11 18 37 38 39 1 8 1 8 14 16 14 16 31 32 33 31 32 33 8 22 23 8 22 23 8 22 23 12 13 24 12 13 24 12 13 24 9 10 9 10 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 4 1 4 2 14 2 14 11 17 11 17 10 17 10 17 3 18 3 18 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 10.9963 136.0477 -106.5962 174.3826 -5.8478 178.5896 -1.0207 62.5791 -60.264 -178.8609 178.9233 -0.8152 -3.7528 176.5087 1.5101 -178.1846 -175.597 4.7084 -121.6077 118.1221 -1.8146 55.4637 -64.8065 175.2568 -11.7735 -132.4996 107.593 -131.7464 107.5274 -12.3799 100.6512 -20.075 -139.9823 54.2744 177.3465 -64.9065 172.6641 -64.2638 53.4832 -59.0748 63.9973 -178.2557 8.8329 -173.664 129.4289 -53.068 -110.7359 66.7672 62.3735 -178.2894 -57.8428 -59.8059 59.5311 179.9778 -179.367 -60.03 60.4167 -62.2197 178.8018 58.6767 61.3234 -57.6552 -177.7802 -179.0548 61.9666 -58.1584 -2.0974 177.6512 -179.8408 -0.0922 2.6672 -176.9894 179.9079 0.2513 -179.1584 0.2171 0.5074 179.8829 -1.4224 179.2246 178.288 -1.0651 1.4401 -178.9435 -178.2593 1.3571 -179.2846 0.6149 0.1062 -179.9943 178.8974 -0.8243 -0.7019 179.5764 0.5901 -179.7413 -179.303 0.3656 -0.2926 -179.9651 179.4308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:12,13,15,20,19,17,18,6,7,14,8,16,5,11,10,9,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:39OO1ONCCCC3C3C3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s4s8;s2s8;s4;s7;s7;s10s11;s4;s3s11;s14;s16;s17s18;s3;s5;s6;s6;s7;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629670 0.000000 5.255376 6.047378 0.000000 2.426899 4.095063 2.944342 0.000000 1.450015 4.404283 6.512002 3.582158 0.000000 2.422736 3.013468 6.522027 3.650716 1.534310 0.000000 2.412323 5.205935 7.210925 4.417697 1.524954 2.547801 0.000000 2.279598 2.350306 5.141383 2.406319 2.307495 1.469628 3.320122 0.000000 1.396126 3.539475 4.324979 1.384820 2.252903 2.312342 3.239812 1.328847 0.000000 3.658625 1.222860 4.961478 2.872474 3.750915 2.636131 4.635745 1.464244 2.428680 0.000000 3.710401 3.643423 2.445884 1.420609 4.643562 4.288152 5.473771 2.834636 2.415107 2.519592 0.000000 2.873646 6.603009 7.586256 5.000306 2.515243 3.896498 1.529786 4.514344 4.043268 5.893264 6.248270 0.000000 3.775136 5.582676 8.584394 5.744823 2.515284 3.005193 1.529793 4.167845 4.471034 5.329980 6.658237 2.510703 0.000000 4.189929 2.382566 3.695679 2.457912 4.723616 3.915738 5.577550 2.500063 2.795154 1.489454 1.419460 6.637641 6.503034 0.000000 2.904433 5.555520 2.618778 1.460464 4.309385 4.788526 4.988786 3.739913 2.497152 4.332930 2.475833 5.142111 6.459581 3.781253 0.000000 4.910375 4.790466 1.365073 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4.236417 2.199288 4.689940 3.871765 6.081549 5.982792 1.103105 3.516238 6.590209 4.311219 7.037717 8.000339 8.359293 8.788051 8.237753 3.133060 5.011523 4.522539 2.528577 1.789605 1.791597 0.000000 4.183163 6.522992 9.277877 6.441411 2.789822 3.532818 2.201046 4.923864 5.132329 6.184900 7.483746 2.817729 1.107071 7.373988 6.903736 8.865947 8.638765 9.918481 9.823294 10.732943 2.608956 3.502113 3.657434 3.103928 2.618964 3.172305 3.829906 0.000000 4.675092 7.054257 9.663752 6.901956 3.483164 4.130802 2.190718 5.478970 5.640526 6.718435 7.950347 2.776988 1.104666 7.873818 7.320955 9.298409 9.129802 10.360798 10.291542 11.092921 3.804328 4.423703 3.807936 2.526056 3.125600 2.568315 3.796011 1.785329 0.000000 4.215405 5.489422 9.019004 6.178262 2.781156 2.796508 2.216905 4.275082 4.820314 5.349848 7.007138 3.524645 1.104641 6.664538 6.924886 8.423692 7.818077 9.337646 9.076364 10.471543 3.167941 2.873576 2.410673 2.532478 3.834025 3.808574 4.384151 1.790246 1.785553 0.000000 3.544607 6.196561 2.444827 2.136293 4.990671 5.484453 5.986392 4.429138 3.194259 4.935497 2.886259 5.934020 7.391481 4.215356 1.099793 3.042647 5.261338 4.380853 5.336108 3.623103 5.150725 6.146100 6.237099 6.089519 6.139741 6.864265 5.099095 7.578527 8.169332 7.731676 0.000000 3.468665 6.260157 2.435869 2.140850 4.984966 5.453400 5.649859 4.443710 3.177395 4.991977 2.950305 5.615090 7.160699 4.296807 1.099420 3.108538 5.365500 4.475916 5.447848 3.605395 5.483681 6.347814 5.926020 5.445073 6.121422 6.369097 4.681948 7.588200 7.783238 7.491689 1.785947 0.000000 2.172271 6.062224 3.766155 2.099708 3.678910 4.518127 4.395694 3.852413 2.473167 4.808323 3.448860 4.198663 5.871789 4.567367 1.099049 4.132076 5.868698 5.531517 6.274386 5.058671 3.961284 5.321376 5.171445 4.501496 4.510560 5.085497 3.316555 6.125476 6.547528 6.342580 1.799564 1.798528 0.000000 6.112624 2.416245 5.332522 4.618895 6.427369 5.233902 7.628012 4.025604 4.756375 2.609281 3.446059 8.763251 8.326759 2.143267 5.996765 3.922103 1.094486 3.442969 2.191610 6.183649 6.903161 5.381817 5.467854 7.397136 9.187421 9.628617 8.549162 8.741077 9.240888 7.791737 6.233763 6.339836 6.709345 0.000000 7.064169 6.151810 2.711716 4.687765 8.179149 7.699430 9.313587 6.187686 5.846979 5.420262 3.463845 9.873868 10.530628 3.918121 5.136506 2.171410 3.416869 1.093428 2.170992 2.482048 8.618982 8.220303 8.133706 9.045597 10.315539 10.747360 9.193409 10.944267 11.369256 10.396039 4.911633 5.001092 6.225338 4.347428 0.000000 7.491336 4.879603 4.639801 5.390782 8.214793 7.299847 9.420243 5.877994 6.110885 4.662875 3.961589 10.320621 10.365973 3.446572 6.388506 3.443544 2.172703 2.176699 1.094782 4.885869 8.675333 7.601748 7.611572 9.139114 10.765052 11.202668 9.870729 10.790134 11.256637 9.979092 6.359622 6.479521 7.360184 2.549395 2.491847 0.000000 7.129270 7.579812 2.134014 4.853326 8.471434 8.399896 9.560718 6.956608 6.200598 6.596608 4.151833 9.773626 10.920385 5.165813 4.633338 2.798512 5.167704 2.843105 4.190676 1.107281 8.766576 8.979300 8.991022 9.418672 10.104199 10.653200 8.938620 11.229026 11.730188 11.011298 4.052137 4.436008 5.676715 6.205957 2.284447 4.680722 0.000000 7.100005 7.513794 2.132952 4.839801 8.458393 8.332020 9.355948 6.906733 6.168058 6.541074 4.125758 9.618728 10.755619 5.121907 4.681110 2.780885 5.121046 2.823894 4.156118 1.107215 8.965337 9.063204 8.721101 9.009599 10.134652 10.380619 8.756837 11.231986 11.461363 10.813252 4.492637 4.125179 5.735832 6.152201 2.285834 4.649072 1.810534 0.000000 6.782471 8.193101 2.044597 4.745975 8.258382 8.446346 9.125203 7.121158 6.114173 7.065646 4.483488 9.117396 10.594098 5.763406 4.073008 3.336430 6.096674 3.917179 5.331181 1.100313 8.623593 9.183914 8.973464 8.921390 9.515359 9.890210 8.166456 10.960294 11.284510 10.824543 3.625987 3.546537 5.009043 7.185325 3.576063 5.984480 1.804420 1.805103 0.000000 0.6439438 0.2041691 0.1573855 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= 230 230 231 231 231 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 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= 10995 LenP2D= 35240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.66D-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= 229 229 229 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.893382815694 -899.236781485441 0.656601330253 -899.945904940563 -0.709123455123 -900.290702060581 -0.344797120018 -900.300448722311 -0.009746661730 -900.317341853731 -0.016893131420 -900.318143101558 -0.000801247827 -900.318230494027 -0.000087392469 -900.318256314696 -0.000025820669 -900.318432240488 -0.000175925793 -900.318428849921 0.000003390567 -900.318433252901 -0.000004402980 -900.318433224799 0.000000028102 -900.318433335624 -0.000000110826 -900.318433343870 -0.000000008246 -900.318433344054 -0.000000000184 -900.318433344108 -0.000000000054 -900.318433344115 -0.000000000007 -900.318433344 18 8.973621877052e+02 -5.289147050869e+03 1.896712032377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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. -6.35917009e-02 1.84518729e+00 3.96455025e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029727859 0.023870697 0.001252141 0.009563543 -0.082804181 0.003223765 0.004579081 0.030968720 -0.021300498 -0.005526197 0.003338825 -0.003847641 0.038637740 -0.015581467 -0.001665202 -0.000084122 -0.004468556 0.010551169 0.008901823 0.005515534 -0.004642477 -0.034785698 -0.050621857 -0.006576765 -0.019903292 0.044727615 -0.003214977 0.006998090 0.066495396 0.000243879 0.014305746 -0.003403587 0.003478500 -0.000191745 0.004932851 -0.002164298 0.003790617 -0.001822598 -0.003120517 0.015337893 -0.003560497 0.002080590 0.031601047 0.018864048 -0.004538317 -0.018175351 -0.015773593 -0.000945356 -0.006186538 -0.003838708 -0.000889680 -0.001584805 -0.002192726 -0.000404271 -0.006957152 -0.012577207 -0.001967369 -0.013833706 0.008470088 0.012751099 0.003373751 0.005913230 0.002671986 0.002467715 -0.006786654 0.004982274 0.005486431 -0.003234970 -0.003468031 -0.007470013 -0.003920399 -0.003622479 0.004604656 0.001653847 0.005910047 0.004279191 0.000459122 -0.005123160 -0.004645334 0.003791907 0.001445903 0.004220859 -0.000115536 0.006301844 0.003837531 0.002435057 -0.004005895 -0.002301436 -0.007065679 0.000672135 -0.008897889 0.002580837 0.002502515 -0.008991026 -0.003638359 0.001784767 0.009273322 -0.005061183 0.002911490 0.008180234 -0.003772626 0.001647795 -0.002223100 0.006995406 -0.000882656 -0.004966280 -0.003765913 -0.001098485 0.003506127 -0.002819850 0.006302959 -0.009133036 0.000094612 0.004139011 0.002639185 0.005718355 -0.001375792 0.082804181 0.015201484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.357669772668 -900.357765963901 -0.000096191234 -900.357764193783 0.000001770118 -900.357766570749 -0.000002376966 -900.358060106064 -0.000293535315 -900.358059715923 0.000000390141 -900.358060347590 -0.000000631667 -900.358060714128 -0.000000366539 -900.358060790339 -0.000000076211 -900.358060791454 -0.000000001115 -900.358060791649 -0.000000000195 -900.358060791685 -0.000000000036 -900.358060791736 -0.000000000051 -900.358060792 13 8.959468159218e+02 -5.209264035458e+03 1.857822719793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804654 -18.802585 -18.701057 -14.067347 -10.001189 -9.975811 -9.967075 -9.964732 -9.961965 -9.952165 -9.929424 -9.915220 -9.911152 -9.910360 -9.907002 -9.904323 -9.897275 -9.892686 -9.892452 -9.885704 -0.992969 -0.978498 -0.899816 -0.890919 -0.777025 -0.748177 -0.734554 -0.696236 -0.691655 -0.669597 -0.649541 -0.626441 -0.621061 -0.590131 -0.577175 -0.544827 -0.524348 -0.518124 -0.501583 -0.481190 -0.463428 -0.443006 -0.434678 -0.428908 -0.422362 -0.420264 -0.408511 -0.407723 -0.393750 -0.383286 -0.377090 -0.370012 -0.361461 -0.357536 -0.350175 -0.345743 -0.340500 -0.339062 -0.329922 -0.324275 -0.318725 -0.309823 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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 1.13239 0.85925 0.94720 0.92681 0.95698 1.15132 1.30060 0.20254 0.37009 0.47143 1.13251 0.85921 0.96987 0.86563 1.31968 1.02537 1.02629 0.46570 0.22718 0.38628 1.13231 0.85939 0.94049 0.90821 1.09369 1.02571 1.31611 0.28395 0.25222 0.48894 1.15911 0.83111 0.81589 0.73594 0.95731 0.97135 1.16646 0.07031 0.08709 0.40808 1.17458 0.81386 0.75095 0.58209 0.77877 0.77461 0.94801 0.00140 0.01838 0.16523 1.17423 0.81415 0.72267 0.66875 0.86058 0.88644 0.94199 0.11636 0.11985 0.23181 1.17434 0.81415 0.72883 0.54249 0.86041 0.86266 0.89051 0.03620 0.02332 0.15645 1.17422 0.81393 0.73937 0.40877 0.89809 0.88262 0.86778 -0.06275 -0.06651 0.28556 1.17439 0.81381 0.77643 0.24444 0.78391 0.91798 0.83355 -0.02241 0.09322 0.17505 1.17448 0.81375 0.77529 0.33031 0.91811 0.86588 0.73589 0.09484 0.09126 0.19056 1.17431 0.81385 0.75204 0.39324 0.83624 0.90211 0.84538 -0.02466 -0.00337 0.21086 1.17425 0.81431 0.72461 0.69783 0.92115 0.87035 0.91454 0.23053 0.14676 0.21308 1.17425 0.81433 0.72412 0.70032 0.88240 0.90317 0.91998 0.17333 0.19518 0.22137 1.17434 0.81379 0.74992 0.48388 0.93219 0.88530 0.79089 -0.05431 -0.24820 0.24883 1.17424 0.81429 0.73589 0.71124 0.99294 0.73161 0.96731 0.18023 0.07838 0.22630 1.17441 0.81389 0.76782 0.32108 0.94465 0.75340 0.84171 -0.05423 -0.03560 0.21741 1.17435 0.81402 0.75096 0.56854 0.90987 0.96418 0.74969 0.05785 0.19875 0.22293 1.17431 0.81409 0.74641 0.54697 0.91912 0.92146 0.79969 0.11161 0.03787 0.28739 1.17438 0.81409 0.75023 0.54884 0.94214 0.91109 0.76234 0.10027 0.01429 0.24692 1.17435 0.81429 0.74802 0.68801 0.74424 0.92066 0.96736 0.08496 0.20520 0.18939 0.51709 0.25145 0.51028 0.23860 0.51054 0.24889 0.51420 0.26505 0.50982 0.28765 0.51066 0.27561 0.50998 0.24845 0.50983 0.28192 0.50999 0.26812 0.51271 0.24905 0.51062 0.24308 0.51066 0.23959 0.50877 0.23236 0.50809 0.20449 0.51614 0.24394 0.51582 0.25521 0.51135 0.26288 0.51113 0.26154 0.51307 0.24485 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.318619 -0.277704 -0.301016 -0.202646 -0.007888 -0.536830 -0.089369 0.058916 0.209635 0.009622 0.099998 -0.707418 -0.708440 0.223377 -0.612421 0.255444 -0.411112 -0.358910 -0.264600 -0.536495 0.231459 0.251120 0.240566 0.220744 0.202528 0.213724 0.241572 0.208245 0.221886 0.238245 0.246298 0.249751 0.258872 0.287417 0.239913 0.228965 0.225764 0.227333 0.242073 0.00000 -2.53954654e-01 2.40173868e+00 5.81769935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6455 6.1046 0.1479 6.1404 -85.5091 -127.4359 -119.5620 -9.3311 -1.0182 0.6607 25.3265 -16.6002 -8.7263 -9.3311 -1.0182 0.6607 -93.5038 70.2816 -13.0637 -50.4666 18.7620 -4.0224 2.6735 -1.6699 -2.4043 -2.7391 -6004.6848 -2212.5150 -238.2895 -93.8483 186.4603 11.4779 -6.7010 235.5218 -9.2631 -1322.3208 -1165.5411 -390.9035 -4.0606 71.2938 11.2253 0 -900.3580608 3.34E-9 7.05E-5 18.8296515,-12.341859,-6.4877925,-6.9374797,-0.7569977,0.4912471 C01 [X(C16H19N1O3)] -0.2539547 2.4017387 0.058177 @ -0.000229868 -0.000173123 0.000006252 -0.000003670 -0.000040497 -0.000048829 0.000055937 -0.000104016 -0.000110110 -0.000062798 -0.000161484 0.000058398 0.000075215 -0.000156496 0.000031573 -0.000037190 0.000163170 0.000066270 0.000027294 0.000053063 0.000001980 0.000090358 -0.000078332 -0.000063107 0.000184140 0.000168098 -0.000041285 -0.000019620 0.000190438 0.000115887 -0.000004285 -0.000167065 -0.000022496 -0.000002614 0.000008911 -0.000025675 -0.000025651 0.000016977 -0.000020064 0.000056301 0.000106492 -0.000033233 0.000096634 0.000164423 0.000055882 -0.000111473 0.000005415 0.000155372 -0.000201401 -0.000004621 0.000002500 0.000020223 0.000111218 0.000006875 0.000153332 -0.000031568 -0.000012589 0.000015206 0.000026663 0.000028922 -0.000046946 -0.000007485 -0.000012549 0.000017172 0.000011109 -0.000018142 -0.000033482 0.000003854 -0.000019999 0.000024554 -0.000001849 0.000029100 -0.000007258 -0.000013886 -0.000024956 -0.000005811 -0.000010202 0.000014713 0.000042193 -0.000030686 -0.000003598 -0.000007131 -0.000000535 -0.000018928 0.000011764 -0.000027671 0.000016244 0.000006071 0.000026041 0.000007835 -0.000019906 -0.000016137 -0.000065968 -0.000028932 0.000020295 -0.000007054 -0.000062067 -0.000025571 -0.000006555 0.000028057 0.000009291 -0.000003420 0.000005565 -0.000040490 -0.000041544 0.000008677 0.000011393 0.000005075 0.000014188 -0.000029513 -0.000033191 0.000011591 0.000036058 0.000029593 -0.000034368 -0.000011682 0.000000821 254.17609999999985 AuxInfo=1/0/N:12,13,15,20,19,17,18,6,7,14,8,16,5,11,10,9,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:39OO1ONCCCC3C3C3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s4s8;s2s8;s4;s7;s7;s10s11;s4;s3s11;s14;s16;s17s18;s3;s5;s6;s6;s7;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000096511 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:12,13,15,20,19,17,18,6,7,14,8,16,5,11,10,9,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:39OO1ONCCCC3C3C3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s4s8;s2s8;s4;s7;s7;s10s11;s4;s3s11;s14;s16;s17s18;s3;s5;s6;s6;s7;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24807.inp" -scrdir="/scratch/" chk=000096511-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096511 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000433 0.000100 0.118689 0.022441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.952576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.1364279399 238 556 238 73 73 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 0 254.17609999999985 AuxInfo=1/0/N:12,13,15,20,19,17,18,6,7,14,8,16,5,11,10,9,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:39OO1ONCCCC3C3C3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s4s8;s2s8;s4;s7;s7;s10s11;s4;s3s11;s14;s16;s17s18;s3;s5;s6;s6;s7;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742673 0.000000 5.128467 6.159535 0.000000 2.386421 4.239382 2.871417 0.000000 1.537156 4.555043 6.509667 3.657203 0.000000 2.464010 3.127868 6.517602 3.707315 1.559944 0.000000 2.492330 5.684009 7.504205 4.751935 1.537056 2.629663 0.000000 2.334034 2.408652 5.134052 2.468661 2.408916 1.513658 3.668783 0.000000 1.392276 3.651077 4.245420 1.378593 2.345265 2.363538 3.540339 1.384022 0.000000 3.679461 1.284509 5.022165 2.954995 3.823341 2.666557 5.043242 1.435152 2.457367 0.000000 3.672300 3.753045 2.439301 1.429732 4.715771 4.334457 5.885083 2.851488 2.390346 2.584310 0.000000 2.908650 6.998395 7.741561 5.214165 2.550838 3.979167 1.545739 4.775199 4.244480 6.199316 6.532924 0.000000 3.866159 6.125988 8.898129 6.073030 2.517828 3.133948 1.549563 4.525379 4.759683 5.776876 7.085280 2.549067 0.000000 4.145878 2.444555 3.742674 2.476444 4.769007 3.930462 5.997954 2.455083 2.754635 1.504960 1.438760 6.936236 6.961383 0.000000 2.754039 5.720392 2.677377 1.488579 4.266485 4.774631 5.137655 3.782435 2.458597 4.436217 2.591662 5.156411 6.594928 3.880378 0.000000 4.904371 4.908601 1.411294 2.521276 6.081930 5.773599 7.199379 4.290625 3.738094 3.872904 1.440558 7.710446 8.465755 2.464361 3.072989 0.000000 5.564415 2.834425 4.239641 3.777902 6.123609 5.135965 7.342578 3.745531 4.173494 2.490297 2.480618 8.337028 8.220169 1.418914 5.069179 2.828713 0.000000 6.134166 5.087568 2.466156 3.798072 7.172038 6.628522 8.332517 5.116411 4.861870 4.327367 2.473592 8.974513 9.504327 2.824741 4.480096 1.409084 2.431073 0.000000 6.416604 4.232212 3.759348 4.296030 7.196217 6.367353 8.401229 4.905286 5.043678 3.793425 2.866878 9.256671 9.401886 2.450622 5.317535 2.457762 1.397892 1.416039 0.000000 6.571383 7.370773 1.463779 4.335068 7.970109 7.964258 8.936831 6.556183 5.707949 6.314992 3.774075 9.112740 10.348160 4.927355 4.011206 2.463524 5.106515 2.844091 4.259719 0.000000 2.102651 5.042024 6.921206 4.139058 1.107782 2.221015 2.183771 3.024126 2.930809 4.358837 5.205284 2.795821 2.794004 5.280136 4.621704 6.535708 6.609566 7.628043 7.665646 8.366301 0.000000 3.310591 3.124665 7.223493 4.471477 2.221664 1.103445 3.290461 2.183054 3.183774 2.996713 4.963980 4.614304 3.366869 4.376154 5.570688 6.392794 5.442408 7.138086 6.738455 8.654070 2.406329 0.000000 3.133012 3.294111 7.054951 4.332006 2.218884 1.107510 2.679319 2.174330 3.056630 3.061462 4.869992 4.182387 2.983051 4.366709 5.411173 6.278503 5.469120 7.065097 6.726942 8.475736 3.062592 1.778470 0.000000 2.732012 5.550428 7.311401 4.673658 2.146376 2.801770 1.109430 3.655074 3.553708 4.917387 5.716017 2.174287 2.176315 5.812532 5.120435 6.987466 7.109929 8.079836 8.139930 8.711388 3.076839 3.665038 2.498151 0.000000 3.306461 7.385845 8.160875 5.633081 2.832129 4.331923 2.197585 5.176757 4.661785 6.608815 6.966876 1.107374 2.804205 7.368112 5.520418 8.146116 8.771975 9.417159 9.700053 9.530786 2.623901 4.755155 4.721287 3.102124 0.000000 3.912482 7.821545 8.592346 6.146411 3.510086 4.805944 2.192595 5.682721 5.204106 7.079724 7.449191 1.105295 2.797005 7.841955 6.040872 8.600712 9.225399 9.861989 10.146646 9.930692 3.815379 5.441522 4.806336 2.517309 1.787314 0.000000 2.531265 7.033938 6.917046 4.603160 2.800368 4.236417 2.199288 4.689940 3.871766 6.081549 5.982792 1.103105 3.516237 6.590210 4.311219 7.037717 8.000339 8.359293 8.788052 8.237753 3.133060 5.011523 4.522539 2.528577 1.789605 1.791597 0.000000 4.183164 6.522992 9.277878 6.441411 2.789822 3.532818 2.201046 4.923865 5.132329 6.184900 7.483747 2.817729 1.107071 7.373988 6.903737 8.865947 8.638765 9.918481 9.823294 10.732943 2.608956 3.502113 3.657434 3.103927 2.618964 3.172304 3.829906 0.000000 4.675091 7.054257 9.663752 6.901956 3.483164 4.130801 2.190718 5.478969 5.640525 6.718434 7.950347 2.776987 1.104665 7.873818 7.320956 9.298408 9.129802 10.360797 10.291542 11.092921 3.804327 4.423703 3.807936 2.526056 3.125601 2.568315 3.796011 1.785328 0.000000 4.215405 5.489422 9.019004 6.178262 2.781156 2.796508 2.216905 4.275082 4.820314 5.349847 7.007139 3.524645 1.104642 6.664538 6.924886 8.423691 7.818077 9.337646 9.076364 10.471542 3.167940 2.873576 2.410673 2.532477 3.834026 3.808574 4.384151 1.790246 1.785552 0.000000 3.544607 6.196560 2.444827 2.136293 4.990671 5.484454 5.986393 4.429138 3.194259 4.935496 2.886259 5.934021 7.391481 4.215357 1.099792 3.042647 5.261338 4.380853 5.336108 3.623103 5.150725 6.146100 6.237099 6.089519 6.139742 6.864265 5.099095 7.578528 8.169332 7.731676 0.000000 3.468664 6.260157 2.435869 2.140850 4.984965 5.453400 5.649859 4.443710 3.177395 4.991977 2.950305 5.615090 7.160698 4.296807 1.099420 3.108538 5.365500 4.475916 5.447848 3.605395 5.483681 6.347813 5.926019 5.445073 6.121422 6.369096 4.681948 7.588200 7.783237 7.491688 1.785947 0.000000 2.172270 6.062224 3.766155 2.099708 3.678909 4.518127 4.395694 3.852413 2.473167 4.808323 3.448860 4.198663 5.871788 4.567368 1.099049 4.132076 5.868698 5.531517 6.274386 5.058671 3.961284 5.321375 5.171445 4.501496 4.510560 5.085496 3.316555 6.125476 6.547527 6.342579 1.799565 1.798528 0.000000 6.112625 2.416245 5.332522 4.618896 6.427370 5.233903 7.628013 4.025604 4.756376 2.609281 3.446060 8.763252 8.326760 2.143266 5.996766 3.922103 1.094486 3.442969 2.191611 6.183650 6.903162 5.381817 5.467854 7.397137 9.187422 9.628618 8.549163 8.741078 9.240888 7.791738 6.233763 6.339836 6.709346 0.000000 7.064169 6.151809 2.711715 4.687764 8.179149 7.699430 9.313587 6.187685 5.846979 5.420261 3.463844 9.873868 10.530627 3.918120 5.136505 2.171410 3.416869 1.093428 2.170992 2.482048 8.618982 8.220302 8.133705 9.045596 10.315539 10.747360 9.193408 10.944267 11.369255 10.396038 4.911632 5.001092 6.225338 4.347428 0.000000 7.491336 4.879603 4.639800 5.390781 8.214793 7.299847 9.420243 5.877994 6.110885 4.662875 3.961589 10.320621 10.365973 3.446572 6.388506 3.443543 2.172702 2.176699 1.094782 4.885868 8.675333 7.601748 7.611572 9.139114 10.765052 11.202668 9.870729 10.790134 11.256636 9.979091 6.359621 6.479521 7.360184 2.549395 2.491847 0.000000 7.129270 7.579812 2.134013 4.853325 8.471434 8.399896 9.560717 6.956608 6.200598 6.596607 4.151833 9.773626 10.920384 5.165813 4.633337 2.798512 5.167704 2.843105 4.190676 1.107281 8.766576 8.979300 8.991022 9.418672 10.104199 10.653200 8.938620 11.229027 11.730188 11.011298 4.052136 4.436008 5.676715 6.205957 2.284447 4.680722 0.000000 7.100005 7.513795 2.132952 4.839801 8.458394 8.332021 9.355948 6.906734 6.168059 6.541074 4.125758 9.618729 10.755619 5.121907 4.681110 2.780886 5.121046 2.823894 4.156118 1.107216 8.965338 9.063204 8.721101 9.009600 10.134653 10.380620 8.756838 11.231987 11.461363 10.813252 4.492637 4.125179 5.735833 6.152201 2.285834 4.649072 1.810534 0.000000 6.782471 8.193101 2.044596 4.745975 8.258382 8.446346 9.125203 7.121158 6.114173 7.065646 4.483488 9.117397 10.594097 5.763406 4.073008 3.336430 6.096674 3.917179 5.331181 1.100312 8.623593 9.183914 8.973463 8.921390 9.515359 9.890210 8.166457 10.960295 11.284510 10.824543 3.625987 3.546537 5.009043 7.185325 3.576062 5.984479 1.804419 1.805103 0.000000 C16H19NO3 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 0 254.17609999999985 AuxInfo=1/0/N:12,13,15,20,19,17,18,6,7,14,8,16,5,11,10,9,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:39OO1ONCCCC3C3C3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s4s8;s2s8;s4;s7;s7;s10s11;s4;s3s11;s14;s16;s17s18;s3;s5;s6;s6;s7;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6439438 0.2041691 0.1573855 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= 10995 LenP2D= 35240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.66D-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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.942176893281 -899.142415126504 0.799761766777 -899.981576042753 -0.839160916250 -900.325036761157 -0.343460718404 -900.335012034251 -0.009975273094 -900.356722203864 -0.021710169613 -900.357500903764 -0.000778699900 -900.357644020642 -0.000143116878 -900.357691322581 -0.000047301939 -900.357715006369 -0.000023683787 -900.357731678536 -0.000016672167 -900.357735063688 -0.000003385152 -900.357982529126 -0.000247465438 -900.357986162554 -0.000003633428 -900.357985030025 0.000001132529 -900.357986353192 -0.000001323167 -900.357986423159 -0.000000069967 -900.357986424999 -0.000000001840 -900.357986425147 -0.000000000147 -900.357986425161 -0.000000000015 -900.357986425 20 8.959471210391e+02 -5.209264569304e+03 1.857823033900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.27D+02 1.80D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 4.07D+02 3.48D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.84D+00 1.07D-01. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 8.93D-04 3.03D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.05D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 7.78D-12 3.39D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.14D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.201 1.884 215.988 -5.377 1.983 104.490 430.672 0.855 500.820 -14.889 9.998 174.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4763.300S 2017-06-29T08:04:12.000+02:00 -18.80466 -18.80259 -18.70105 -14.06734 -10.00118 -9.97580 -9.96707 -9.96472 -9.96197 -9.95216 -9.92942 -9.91521 -9.91114 -9.91036 -9.90700 -9.90432 -9.89727 -9.89268 -9.89244 -9.88570 -0.99297 -0.97850 -0.89981 -0.89092 -0.77701 -0.74817 -0.73455 -0.69623 -0.69165 -0.66960 -0.64954 -0.62644 -0.62106 -0.59013 -0.57717 -0.54482 -0.52434 -0.51812 -0.50158 -0.48119 -0.46343 -0.44300 -0.43468 -0.42891 -0.42236 -0.42026 -0.40851 -0.40772 -0.39375 -0.38329 -0.37709 -0.37001 -0.36146 -0.35753 -0.35017 -0.34574 -0.34050 -0.33906 -0.32992 -0.32427 -0.31872 -0.30982 -0.30202 -0.29829 -0.29401 -0.28925 -0.28387 -0.27648 -0.26733 -0.21184 -0.19585 -0.17031 -0.16746 -0.05643 -0.03988 -0.00722 0.02234 0.03589 0.05713 0.06393 0.07917 0.08412 0.09468 0.09562 0.10663 0.11515 0.12154 0.12476 0.12784 0.13367 0.13893 0.14691 0.14853 0.15265 0.15638 0.16013 0.16474 0.16694 0.17008 0.17367 0.17468 0.18273 0.19196 0.19530 0.20092 0.20790 0.21700 0.22251 0.22725 0.23705 0.24133 0.24565 0.25400 0.25867 0.26229 0.27208 0.27878 0.28232 0.28649 0.28916 0.29514 0.29835 0.30498 0.31275 0.31783 0.32194 0.32764 0.33485 0.33647 0.34313 0.35038 0.35585 0.36199 0.37069 0.37612 0.38060 0.38445 0.38756 0.39655 0.40201 0.41203 0.42079 0.42877 0.43410 0.44781 0.45340 0.45889 0.46583 0.47598 0.48874 0.49763 0.50573 0.51927 0.53378 0.54059 0.55294 0.56010 0.56874 0.59418 0.61456 0.62138 0.63346 0.65232 0.66018 0.69799 0.71001 0.71560 0.76469 0.80448 0.80645 0.81769 0.81978 0.82706 0.84156 0.85391 0.86664 0.87621 0.89034 0.90911 0.92045 0.94244 0.95088 0.96921 0.97462 0.98734 1.00503 1.01579 1.02792 1.03001 1.05239 1.05972 1.07063 1.07608 1.09482 1.09737 1.10501 1.11760 1.12436 1.13629 1.14887 1.16886 1.17530 1.18816 1.19298 1.21428 1.23727 1.24521 1.26389 1.30978 1.34645 1.37960 1.39243 1.45851 1.47041 1.55133 1.72775 1.79332 1.85217 22.28613 22.47292 22.48563 22.50750 22.55895 22.57779 22.59500 22.60553 22.62624 22.63736 22.65761 22.66425 22.69174 22.70820 22.77936 22.79159 31.52358 41.55318 41.57157 41.61171 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.318736 -0.277739 -0.301017 -0.202605 -0.007829 -0.536733 -0.089410 0.058765 0.209808 0.009649 0.100181 -0.707421 -0.708319 0.223246 -0.612395 0.255344 -0.411051 -0.358937 -0.264578 -0.536519 0.231471 0.251093 0.240531 0.220717 0.202523 0.213729 0.241574 0.208211 0.221854 0.238205 0.246287 0.249746 0.258875 0.287395 0.239932 0.228961 0.225772 0.227337 0.242083 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 N C C C C C C C C C C C C C C C C -0.318736 -0.277739 -0.301017 -0.202605 0.223642 -0.045109 0.131307 0.058765 0.209808 0.009649 0.100181 -0.049595 -0.040048 0.223246 0.142512 0.255344 -0.123656 -0.119005 -0.035617 0.158673 0.00000 -3.69929853e-01 -2.38730962e+00 -2.35489523e-02 2.73201165e+02 1.88401259e+00 2.15988302e+02 -5.37710573e+00 1.98343088e+00 1.04490123e+02 -4.9403 -2.1393 -0.0007 0.0004 0.0005 6.7034 21.9522 32.3678 63.7637 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 21.8907 32.2989 63.7565 71.6138 92.3870 96.3639 149.6351 170.3505 191.9811 195.6441 205.6259 207.9231 224.0243 249.2288 267.9679 274.0167 288.6017 313.6084 330.7826 339.7544 356.0371 362.3620 387.9572 448.4358 461.9997 491.0774 515.1205 521.7802 550.5849 588.2154 630.9520 646.9311 672.8075 684.2837 702.9351 754.9162 774.8716 807.8149 809.4646 824.9763 879.8669 900.0193 915.5829 922.3012 940.5766 953.9457 965.1964 989.9500 1005.5180 1035.8142 1040.8723 1079.6376 1111.3291 1113.8304 1115.8158 1122.3243 1134.5702 1149.0245 1152.3306 1169.9037 1183.7788 1203.9365 1212.0715 1239.7991 1252.1627 1271.0780 1280.3117 1296.0740 1305.2414 1353.9636 1361.8869 1379.6403 1382.0948 1398.3995 1416.8960 1429.1970 1439.8304 1456.4788 1465.7586 1467.6706 1468.1076 1470.0145 1473.9069 1477.0170 1477.9056 1482.5534 1489.9997 1491.2187 1561.7290 1572.9639 1610.6278 1640.4889 2961.0984 2974.9314 2977.3171 2979.5083 2985.8487 3004.3912 3028.8132 3050.7518 3057.0931 3065.3658 3073.3791 3082.9523 3094.8773 3120.9433 3127.6625 3141.1019 3142.4552 3161.1533 3173.7138 3.3295 3.7796 2.5947 4.9305 3.9078 3.7459 4.1153 4.4343 1.8821 1.7164 1.0796 1.9839 1.2917 2.5018 3.0396 1.8150 2.5450 7.1544 3.8338 3.1367 3.1138 3.2218 3.1995 3.7040 4.5211 5.1890 6.6287 5.1274 4.3050 5.0406 6.3430 7.4485 4.2850 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