Gaussian 09 GINC-KIMIK2031 CBGUSER 000178214 EM64L-G09RevD.01 14-Sep-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 307.1693031999998 0 1 AuxInfo=1/0/N:23,13,14,11,12,21,18,9,10,19,17,22,20,15,16,1,7,8,2,3,5,6,4/E:(2,3)(4,5)(8,9)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:36FO1O1OO1O1NNC3C3CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s10;s11;s12s13;s2s7s9;s3s7s10;s7;s17;s1s17;s4s18;s19;s8s20s21;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26962.inp" -scrdir="/scratch/" chk=000178214.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 000178214 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 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 19 15 16 20 23 8 8 15 16 17 22 10 11 15 12 16 13 24 25 14 26 27 14 28 29 30 31 18 19 20 32 21 22 22 33 34 35 36 1.3407 1.22 1.22 1.3634 1.4257 1.2537 1.2538 1.3847 1.3846 1.4325 1.4221 1.3316 1.485 1.4684 1.485 1.4683 1.5378 1.0964 1.0955 1.5378 1.0964 1.0956 1.5355 1.096 1.0979 1.0959 1.0977 1.3972 1.3974 1.3948 1.0863 1.3949 1.3949 1.3948 1.087 1.0951 1.0935 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 15 15 16 5 5 6 10 10 11 9 9 12 9 9 9 13 13 24 10 10 10 14 14 26 11 11 11 14 14 28 12 12 12 13 13 30 2 2 7 3 3 7 7 7 18 17 17 20 1 1 17 4 4 18 19 19 22 8 8 20 4 4 4 34 34 35 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 16 17 17 6 22 22 11 15 15 12 16 16 13 24 25 24 25 25 14 26 27 26 27 27 14 28 29 28 29 29 13 30 31 30 31 31 7 9 9 7 10 10 18 19 19 20 32 32 17 21 21 18 22 22 22 33 33 20 21 21 34 35 36 35 36 36 116.9848 110.0727 124.9605 124.9668 122.196 118.8997 118.9043 124.7893 108.6207 126.5693 124.7853 108.623 126.5716 111.1105 108.8872 110.6897 109.4833 109.1826 107.4068 111.1097 108.8936 110.6862 109.4819 109.185 107.4037 112.2055 109.5112 109.3062 109.9464 108.9303 106.7885 112.2075 109.5102 109.311 109.9383 108.9303 106.791 131.556 122.0743 106.3353 131.5553 122.0737 106.3377 120.052 120.2737 119.6743 120.1614 121.4311 118.3835 120.3506 119.4918 120.1576 118.9285 121.0687 120.0028 120.0017 117.7873 122.211 120.765 119.2329 120.0021 112.1055 108.3774 109.4646 108.8325 109.4295 108.5594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 20 20 20 16 16 17 17 15 15 17 17 15 15 16 16 5 5 6 6 11 11 15 15 10 10 10 15 15 15 10 10 11 11 9 9 9 16 16 16 9 9 12 12 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 7 7 19 19 7 7 18 18 17 17 32 32 1 1 17 17 4 4 18 18 19 19 33 33 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 23 23 23 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 10 10 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 18 22 34 35 36 2 9 2 9 3 10 3 10 18 19 18 19 20 21 20 21 12 16 12 16 13 24 25 13 24 25 2 7 2 7 14 26 27 14 26 27 3 7 3 7 14 28 29 14 28 29 14 28 29 13 30 31 13 30 31 13 30 31 12 30 31 12 30 31 12 30 31 20 32 20 32 1 21 1 21 4 22 4 22 22 33 22 33 8 21 8 21 8 20 8 20 -89.99 90.0083 -41.7697 -161.9069 79.855 -177.5397 0.3019 2.4468 -179.7116 -177.5631 0.3148 2.4505 -179.6716 -149.9888 30.0349 29.9957 -149.9807 179.9967 0.0116 -0.0334 179.9816 -2.0369 179.503 179.5245 1.0644 -12.6217 108.0395 -134.1088 165.5359 -73.8029 44.0487 177.2228 -0.8712 -1.1806 -179.2746 -12.6424 108.0208 -134.1296 165.5406 -73.7963 44.0534 177.247 -0.879 -1.1783 -179.3043 41.3989 163.7807 -79.5508 -78.91 43.4718 160.1403 163.7634 -73.8548 42.8137 41.4207 163.7929 -79.5336 -78.8947 43.4775 160.151 163.7819 -73.846 42.8276 -57.5773 -179.7061 63.5962 -179.7119 58.1593 -58.5384 63.5888 -58.5401 -175.2378 -179.9939 1.8159 -0.0174 -178.2076 -0.028 -179.9987 179.9955 0.0249 -179.9967 0.005 -1.7519 178.2497 -179.9909 0.0173 -0.02 179.9882 0.0167 -179.9983 -179.985 0.0 179.9927 0.0075 -0.0159 179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11265 LenP2D= 35934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.08D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00334 0.00540 0.00571 0.00840 0.01274 0.01333 0.01404 0.01506 0.01614 0.01769 0.01888 0.02023 0.02103 0.02137 0.02150 0.02160 0.02248 0.02385 0.02855 0.02964 0.03087 0.03528 0.04048 0.04157 0.04366 0.04838 0.05228 0.05784 0.05922 0.07511 0.08165 0.08172 0.09132 0.09187 0.09204 0.09222 0.10323 0.10850 0.11289 0.12209 0.14455 0.15843 0.15917 0.16015 0.16449 0.18633 0.19667 0.21587 0.23046 0.23786 0.24181 0.24309 0.24427 0.24952 0.24986 0.24995 0.25015 0.25162 0.25452 0.25760 0.27288 0.27855 0.28076 0.28090 0.32476 0.33074 0.33664 0.33919 0.33933 0.34024 0.34050 0.34090 0.34132 0.34146 0.34165 0.34182 0.34376 0.34436 0.34447 0.35159 0.35270 0.35586 0.38144 0.40637 0.41361 0.42289 0.42688 0.43235 0.44701 0.45890 0.46788 0.47463 0.50766 0.52503 0.53507 0.54990 0.67270 0.79149 0.80952 0.93628 0.95347 RFO step: Lambda=-1.54170512D-08. 1 2 0.00025728 0.00000008 0.00000008 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.64344 2.36087 2.36797 2.63842 2.80499 2.44259 2.43769 2.73214 2.72548 2.68054 2.79208 2.58516 2.83615 2.83529 2.83735 2.83194 2.93464 2.09671 2.09104 2.93444 2.09656 2.09090 2.93286 2.08830 2.09380 2.08839 2.09357 2.66687 2.68237 2.67100 2.06478 2.63608 2.69659 2.67003 2.06503 2.08359 2.07767 2.09130 2.03521 1.91137 2.19011 2.18155 2.16505 2.04972 2.06814 2.17938 1.90795 2.19551 2.17849 1.90696 2.19771 1.91916 1.90484 1.92313 1.92978 1.94471 1.84061 1.91675 1.90910 1.92387 1.92834 1.94220 1.84228 1.95402 1.91254 1.90534 1.91961 1.90350 1.86669 1.95361 1.91228 1.90557 1.91885 1.90444 1.86699 2.18713 2.24824 1.84680 2.18603 2.24653 1.85062 2.11351 2.11099 2.05862 2.12669 2.09325 2.06306 2.08048 2.07194 2.13036 2.06316 2.14992 2.06183 2.07477 2.11118 2.09696 2.13489 2.03555 2.11274 1.91642 1.83076 1.92533 1.92546 1.93878 1.92428 -1.59570 1.68649 -1.16920 3.04514 0.97321 -3.05247 0.04420 0.07099 -3.11553 3.10636 -0.03985 -0.01721 3.11977 -2.26216 0.89172 0.85857 -2.27074 2.67438 -0.46208 -0.49167 2.65505 -0.02573 3.12230 -3.14026 0.00777 -0.23207 1.88755 -2.38232 2.87804 -1.28552 0.72779 3.06261 -0.03193 -0.05161 3.13703 -0.24371 1.87533 -2.38967 2.89038 -1.27377 0.74442 -3.12698 0.01944 0.02113 -3.11563 0.75456 2.88931 -1.35485 -1.35008 0.78467 2.82369 2.89210 -1.25633 0.78269 0.76580 2.89913 -1.34469 -1.34166 0.79167 2.83103 2.90092 -1.24894 0.79042 -1.06782 3.08579 1.04333 3.08465 0.95508 -1.08738 1.04266 -1.08691 -3.12938 -3.12431 0.03819 0.00535 -3.11533 0.05688 -3.11584 -3.07280 0.03767 -3.03374 -0.02554 0.08729 3.09549 3.05245 -0.06362 -0.05817 3.10895 -0.13065 3.00559 -3.13175 0.00449 -3.11032 0.03634 0.00597 -3.13056 0.00000 -0.00003 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00003 -0.00021 -0.00010 -0.00004 -0.00002 -0.00008 -0.00006 0.00006 0.00007 0.00005 0.00010 0.00012 0.00010 -0.00003 0.00005 -0.00007 0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00006 0.00002 0.00005 0.00003 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00008 0.00009 0.00007 0.00009 0.00009 0.00007 0.00008 0.00009 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 0.00005 0.00005 0.00002 0.00002 0.00001 -0.00002 0.00005 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00007 -0.00004 -0.00003 -0.00001 0.00012 0.00000 0.00014 0.00002 -0.00009 0.00002 -0.00011 0.00000 -0.00003 -0.00003 -0.00001 0.00009 0.00006 -0.00001 -0.00001 0.00008 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00004 -0.00007 -0.00001 0.00004 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 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-0.00010 -0.00008 -0.00009 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00009 0.00003 0.00008 0.00002 -0.00011 -0.00013 -0.00010 -0.00012 0.00005 0.00002 0.00010 0.00007 0.00004 0.00007 0.00005 0.00009 -0.00010 -0.00012 -0.00007 -0.00008 0.00003 0.00005 0.00000 0.00001 2.64341 2.36083 2.36796 2.63851 2.80505 2.44258 2.43768 2.73221 2.72547 2.68051 2.79207 2.58514 2.83615 2.83524 2.83735 2.83187 2.93463 2.09670 2.09104 2.93442 2.09655 2.09090 2.93285 2.08830 2.09379 2.08839 2.09356 2.66695 2.68233 2.67093 2.06477 2.63612 2.69664 2.67000 2.06502 2.08356 2.07766 2.09129 2.03517 1.91133 2.19018 2.18151 2.16501 2.04974 2.06815 2.17938 1.90795 2.19550 2.17847 1.90698 2.19772 1.91919 1.90483 1.92311 1.92981 1.94469 1.84060 1.91677 1.90909 1.92387 1.92834 1.94219 1.84227 1.95403 1.91255 1.90532 1.91962 1.90349 1.86669 1.95360 1.91230 1.90556 1.91885 1.90444 1.86699 2.18710 2.24826 1.84680 2.18600 2.24653 1.85064 2.11348 2.11106 2.05859 2.12671 2.09319 2.06311 2.08049 2.07191 2.13038 2.06311 2.14995 2.06185 2.07478 2.11112 2.09700 2.13488 2.03558 2.11271 1.91643 1.83084 1.92532 1.92545 1.93876 1.92424 -1.59600 1.68621 -1.16972 3.04458 0.97266 -3.05227 0.04422 0.07093 -3.11576 3.10631 -0.03994 -0.01701 3.11993 -2.26210 0.89179 0.85834 -2.27096 2.67449 -0.46195 -0.49170 2.65504 -0.02577 3.12224 -3.14036 0.00765 -0.23196 1.88771 -2.38219 2.87822 -1.28530 0.72798 3.06248 -0.03187 -0.05180 3.13704 -0.24376 1.87529 -2.38972 2.89035 -1.27379 0.74439 -3.12689 0.01957 0.02121 -3.11552 0.75447 2.88924 -1.35493 -1.35019 0.78457 2.82359 2.89200 -1.25641 0.78260 0.76587 2.89920 -1.34461 -1.34160 0.79174 2.83111 2.90099 -1.24886 0.79051 -1.06780 3.08580 1.04333 3.08465 0.95507 -1.08740 1.04266 -1.08693 -3.12940 -3.12423 0.03822 0.00543 -3.11531 0.05677 -3.11596 -3.07290 0.03755 -3.03369 -0.02552 0.08739 3.09556 3.05248 -0.06355 -0.05812 3.10903 -0.13075 3.00547 -3.13182 0.00441 -3.11028 0.03639 0.00596 -3.13055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001382 0.000257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.255502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 19 15 16 20 23 8 8 15 16 17 22 10 11 15 12 16 13 24 25 14 26 27 14 28 29 30 31 18 19 20 32 21 22 22 33 34 35 36 1.3988 1.2493 1.2531 1.3962 1.4843 1.2926 1.29 1.4458 1.4423 1.4185 1.4775 1.368 1.5008 1.5004 1.5015 1.4986 1.5529 1.1095 1.1065 1.5528 1.1095 1.1065 1.552 1.1051 1.108 1.1051 1.1079 1.4112 1.4194 1.4134 1.0926 1.395 1.427 1.4129 1.0928 1.1026 1.0995 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 15 15 16 5 5 6 10 10 11 9 9 12 9 9 9 13 13 24 10 10 10 14 14 26 11 11 11 14 14 28 12 12 12 13 13 30 2 2 7 3 3 7 7 7 18 17 17 20 1 1 17 4 4 18 19 19 22 8 8 20 4 4 4 34 34 35 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 16 17 17 6 22 22 11 15 15 12 16 16 13 24 25 24 25 25 14 26 27 26 27 27 14 28 29 28 29 29 13 30 31 30 31 31 7 9 9 7 10 10 18 19 19 20 32 32 17 21 21 18 22 22 22 33 33 20 21 21 34 35 36 35 36 36 116.6088 109.5136 125.4841 124.9935 124.0481 117.4401 118.4956 124.8694 109.3172 125.7934 124.8185 109.261 125.9193 109.9596 109.1394 110.1872 110.5685 111.4236 105.4592 109.8219 109.3835 110.2294 110.4856 111.2798 105.555 111.9572 109.5803 109.1678 109.9855 109.0623 106.9537 111.9337 109.5657 109.1813 109.9417 109.1164 106.9706 125.3131 128.8147 105.8139 125.25 128.7164 106.0329 121.095 120.9509 117.9505 121.8505 119.9343 118.2048 119.2026 118.7132 122.0608 118.2104 123.1815 118.1342 118.8754 120.9615 120.1469 122.3201 116.6282 121.0511 109.8028 104.8951 110.3133 110.3206 111.0839 110.2531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 20 20 20 16 16 17 17 15 15 17 17 15 15 16 16 5 5 6 6 11 11 15 15 10 10 10 15 15 15 10 10 11 11 9 9 9 16 16 16 9 9 12 12 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 7 7 19 19 7 7 18 18 17 17 32 32 1 1 17 17 4 4 18 18 19 19 33 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 20 20 23 23 23 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 10 10 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 18 22 34 35 36 2 9 2 9 3 10 3 10 18 19 18 19 20 21 20 21 12 16 12 16 13 24 25 13 24 25 2 7 2 7 14 26 27 14 26 27 3 7 3 7 14 28 29 14 28 29 14 28 29 13 30 31 13 30 31 13 30 31 12 30 31 12 30 31 12 30 31 20 32 20 32 1 21 1 21 4 22 4 22 22 33 22 33 8 21 8 21 8 20 8 -91.4269 96.6285 -66.9904 174.4737 55.7608 -174.8938 2.5323 4.0672 -178.5067 177.9813 -2.2832 -0.986 178.7496 -129.6122 51.0919 49.1923 -130.1036 153.2308 -26.4752 -28.1707 152.1233 -1.474 178.8948 -179.9236 0.4452 -13.2965 108.1489 -136.4967 164.8995 -73.655 41.6994 175.4748 -1.8296 -2.9569 179.7387 -13.9634 107.4484 -136.9178 165.6067 -72.9815 42.6523 -179.163 1.1138 1.2109 -178.5123 43.2331 165.5453 -77.6273 -77.354 44.9581 161.7855 165.7053 -71.9825 44.8449 43.8773 166.1078 -77.045 -76.8714 45.3591 162.2063 166.2103 -71.5592 45.288 -61.1816 176.803 59.7783 176.7377 54.7223 -62.3024 59.7399 -62.2755 -179.3002 -179.01 2.1881 0.3064 -178.4955 3.2588 -178.5244 -176.0587 2.1581 -173.8205 -1.4631 5.0014 177.3587 174.8923 -3.6453 -3.3329 178.1294 -7.4855 172.2076 -179.4359 0.2573 -178.2081 2.082 0.3418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.1693031999998 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1.37770 0.41992 0.37114 0.47156 1.13250 0.85912 0.98009 0.84400 1.34924 1.06433 0.97517 0.40240 0.19889 0.32753 1.13247 0.85917 0.97663 0.84285 1.32738 1.07877 0.98961 0.39556 0.21911 0.33824 1.13216 0.85958 0.93132 0.89014 1.28399 1.07463 1.12936 0.37504 0.20901 0.35862 1.13267 0.85889 0.98466 0.91932 1.29733 0.98379 1.04247 0.40133 0.22898 0.35253 1.13268 0.85886 0.98625 0.92705 1.23285 1.05855 1.02902 0.35620 0.24534 0.34633 1.15909 0.83097 0.82249 0.70784 0.97519 1.00834 1.15727 0.14080 0.06825 0.42462 1.15951 0.83051 0.89637 0.58315 1.02102 0.96781 0.98655 0.17903 0.06569 0.28225 1.17430 0.81364 0.75258 0.46405 0.91566 0.94274 0.76515 -0.03395 -0.09489 0.20304 1.17429 0.81365 0.75119 0.46317 0.90830 0.94652 0.77284 -0.03963 -0.09178 0.20811 1.17418 0.81420 0.72486 0.61912 0.85937 0.91313 0.93953 0.07539 0.14234 0.22621 1.17418 0.81420 0.72474 0.61858 0.86333 0.90955 0.93878 0.07317 0.14708 0.22530 1.17425 0.81426 0.72276 0.61885 0.89353 0.87580 0.90543 0.16684 0.09097 0.16274 1.17425 0.81426 0.72277 0.61893 0.88235 0.88641 0.90599 0.14126 0.11604 0.16351 1.17439 0.81380 0.79380 0.19503 0.91977 0.87197 0.76280 0.15384 0.10897 0.14979 1.17440 0.81379 0.79450 0.19649 0.93476 0.86047 0.75463 0.15194 0.12398 0.14861 1.17430 0.81399 0.76234 0.30012 0.81481 0.95005 0.84421 -0.10427 -0.08535 0.15755 1.17427 0.81395 0.74956 0.57416 0.92169 0.93892 0.79925 0.07251 0.20305 0.21894 1.17433 0.81389 0.77541 0.26394 0.90593 0.79521 0.85556 -0.00600 0.02651 0.16378 1.17434 0.81383 0.77104 0.28267 0.92080 0.84745 0.80684 0.03310 -0.08403 0.16479 1.17428 0.81399 0.74842 0.59566 0.91586 0.94883 0.79006 0.13640 0.18210 0.21521 1.17421 0.81386 0.76250 0.32703 0.80748 0.95174 0.88343 -0.05057 -0.14802 0.18791 1.17431 0.81431 0.74968 0.67021 0.96656 0.86197 0.82973 0.19268 0.13790 0.13548 0.51315 0.24344 0.51243 0.23152 0.51364 0.24481 0.51273 0.23282 0.51809 0.25675 0.51737 0.26630 0.51815 0.25713 0.51736 0.26562 0.50658 0.18349 0.50249 0.18315 0.51732 0.26102 0.51501 0.23091 0.51872 0.25698 -7.2290 -2.4873 1.1223 7.7269 -136.8399 -137.8001 -129.9318 -5.3913 5.8726 -0.4739 -1.9827 -2.9428 4.9255 -5.3913 5.8726 -0.4739 -299.3493 -10.7415 -0.3210 30.3758 -42.5386 21.0719 4.6289 9.2692 3.4798 -19.8560 -10150.9978 -1792.4793 -270.0220 -201.4804 61.7178 -48.3379 25.7089 -10.2614 6.7192 -1804.6282 -1604.5206 -345.6469 -62.0616 13.0254 22.4640 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 0 307.1693031999998 AuxInfo=1/0/N:23,13,14,11,12,21,18,9,10,19,17,22,20,15,16,1,7,8,2,3,5,6,4/E:(2,3)(4,5)(8,9)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:36FO1O1OO1O1NNC3C3CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s10;s11;s12s13;s2s7s9;s3s7s10;s7;s17;s1s17;s4s18;s19;s8s20s21;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891028 0.000000 4.705139 4.715539 0.000000 5.612196 6.308272 5.062704 0.000000 5.008718 6.833234 7.551792 4.181194 0.000000 5.945879 7.598907 6.942417 2.803771 2.280750 0.000000 2.832326 2.395677 2.395084 4.873016 6.388775 6.476270 0.000000 4.860438 6.572915 6.589968 2.986289 1.292562 1.289970 5.726150 0.000000 4.238907 2.482281 3.552667 7.095816 8.542372 8.809237 2.350255 8.000679 0.000000 4.695671 3.550408 2.482955 6.793627 8.717538 8.649875 2.349425 8.004974 1.368005 0.000000 5.286710 3.171122 4.960619 8.503371 9.770747 10.200540 3.806402 9.328925 1.500827 2.543916 0.000000 6.085568 4.958980 3.172221 7.936138 10.112445 9.890013 3.806017 9.337657 2.543895 1.501459 3.083503 0.000000 6.622160 4.628555 5.281592 9.342543 11.036780 11.246983 4.785929 10.481033 2.501065 2.848641 1.552945 2.573026 0.000000 6.702944 5.286522 4.636864 9.265104 11.122489 11.129738 4.780467 10.465529 2.846439 2.499383 2.573470 1.552838 1.552004 0.000000 3.014486 1.249317 3.564490 6.031687 7.123924 7.554181 1.445786 6.659960 1.500372 2.341045 2.671627 3.797638 3.937122 4.325938 0.000000 4.010038 3.559348 1.253077 5.402895 7.480537 7.230651 1.442260 6.669192 2.338753 1.498596 3.794941 2.672110 4.324540 3.936125 2.358697 0.000000 2.430873 2.995403 2.982231 3.718246 5.006447 5.080304 1.418481 4.308027 3.731444 3.728051 5.137640 5.132854 6.191987 6.182011 2.546231 2.537457 0.000000 3.703875 4.141807 3.127363 2.410984 4.775379 4.301715 2.464029 3.813015 4.729873 4.493219 6.163754 5.756697 7.055539 6.990881 3.685132 3.136476 1.411249 0.000000 1.398847 3.197142 4.159835 4.213872 4.146676 4.753510 2.469408 3.744000 4.494158 4.721433 5.756444 6.148739 6.990634 7.029722 3.161377 3.685816 1.419448 2.425754 0.000000 4.219964 5.158925 4.347577 1.396190 3.644670 2.912919 3.766102 2.544357 6.073329 5.882592 7.486425 7.139748 8.444048 8.381415 4.912228 4.496800 2.468732 1.413431 2.822940 0.000000 2.403667 4.385651 5.160084 3.762874 2.764421 3.583897 3.755227 2.459815 5.867320 6.050665 7.123355 7.457792 8.367517 8.402500 4.499160 4.898166 2.462285 2.822486 1.394956 2.472353 0.000000 3.690310 5.237974 5.221650 2.483220 2.369360 2.380266 4.250276 1.477507 6.535928 6.532121 7.885351 7.878902 9.010877 8.995200 5.222466 5.214583 2.831830 2.436426 2.417815 1.426975 1.412921 0.000000 6.480121 7.414623 5.225562 1.484338 4.963238 3.051700 5.646645 3.682453 7.862232 7.328738 9.326100 8.296309 10.021508 9.731645 6.958178 5.872358 4.590083 3.292915 5.125247 2.451339 4.680462 3.410343 0.000000 5.151830 3.383758 5.507805 9.057979 9.907676 10.509038 4.242570 9.568121 2.139038 3.177492 1.109532 3.689193 2.203043 2.976949 3.062848 4.343689 5.496982 6.674642 5.874773 7.933678 7.237561 8.158924 9.880044 0.000000 5.551624 3.003446 5.618614 8.608165 9.795277 10.337738 4.177872 9.422453 2.150133 3.336223 1.106529 3.991928 2.211641 3.527772 2.879399 4.417724 5.389927 6.362891 5.972292 7.634000 7.273437 8.014860 9.563740 1.763512 0.000000 6.803908 5.483176 3.358223 7.911141 10.484989 10.094215 4.254084 9.632054 3.176178 2.142658 3.682560 1.109452 2.971144 2.201829 4.341434 3.062795 5.512365 5.902255 6.682655 7.285068 7.932964 8.186874 8.228909 4.478547 4.402690 0.000000 6.274249 5.634953 3.030762 8.055615 10.222925 9.880394 4.172991 9.403259 3.338476 2.151163 3.995340 1.106454 3.527104 2.209673 4.426842 2.886624 5.372377 5.951669 6.332493 7.266544 7.587743 7.984343 8.238896 4.414722 4.977353 1.764510 0.000000 7.373868 5.344646 6.348015 10.401694 11.927689 12.246927 5.779678 11.435285 3.442497 3.904807 2.187027 3.526931 1.105082 2.191415 4.812013 5.385116 7.172773 8.097783 7.872234 9.472356 9.253988 9.974553 11.107470 2.445991 2.626540 3.924376 4.370361 0.000000 7.114277 4.897260 5.368761 9.200933 11.214910 11.307166 4.982821 10.600373 2.890146 3.112951 2.183847 2.805497 1.107991 2.181650 4.216849 4.484045 6.352477 7.038099 7.298443 8.434056 8.632538 9.134642 9.892173 3.091920 2.452401 2.778542 3.862355 1.778463 0.000000 7.788630 6.348194 5.347750 10.080555 12.138833 12.041905 5.777780 11.434821 3.903826 3.442406 3.526991 2.186782 2.190889 1.105131 5.386626 4.811713 7.167384 7.880065 8.074762 9.276506 9.434683 9.966144 10.467178 3.929245 4.371125 2.446482 2.621330 2.496415 2.532075 0.000000 6.473721 5.392814 4.925138 9.605938 11.117943 11.241688 4.962852 10.528925 3.106278 2.883178 2.807113 2.183837 2.182261 1.107868 4.484917 4.214823 6.319864 7.271343 6.983916 8.614350 8.359949 9.081678 10.054407 2.787090 3.865505 3.091838 2.452516 2.533639 3.093218 1.778598 0.000000 4.597553 4.534513 2.782277 2.605335 5.730717 4.992720 2.702678 4.694334 4.697150 4.273944 6.115131 5.380677 6.807582 6.706701 3.910862 2.963953 2.173565 1.092634 3.422899 2.156720 3.914482 3.421341 3.294867 6.774730 6.318504 5.333052 5.608031 7.887309 6.648338 7.498947 7.131798 0.000000 2.645985 4.929052 6.122505 4.652845 2.453850 3.862793 4.637462 2.650734 6.587124 6.876706 7.744024 8.286428 9.064013 9.130093 5.205972 5.813081 3.453393 3.915198 2.169908 3.460592 1.092768 2.177461 5.520447 7.727701 7.872300 8.839812 8.397609 9.884917 9.406579 10.187707 8.990999 5.007021 0.000000 6.542405 7.873424 5.784692 2.127879 4.500331 2.394267 6.142164 3.250362 8.433936 7.925517 9.913917 8.922361 10.678289 10.337561 7.465536 6.435748 4.975568 3.843391 5.241392 2.790785 4.582242 3.313844 1.102586 10.371820 10.191731 8.957557 8.785907 11.749090 10.639887 11.107768 10.559978 4.085888 5.263489 0.000000 7.474659 8.197052 6.005020 2.061809 5.637089 3.628229 6.493582 4.409420 8.630140 8.082613 10.064688 8.991824 10.699082 10.446008 7.761280 6.672579 5.495919 4.129053 6.097810 3.324258 5.632884 4.304479 1.099456 10.690138 10.245816 8.810062 8.971410 11.792741 10.473968 11.130516 10.849252 3.951409 6.456324 1.807334 0.000000 6.364943 7.216858 4.383035 2.137404 5.686540 3.920740 5.207876 4.396837 7.324083 6.636294 8.801646 7.478483 9.373230 8.959133 6.589492 5.186537 4.348941 3.108745 5.079572 2.719726 4.903840 3.830673 1.106670 9.374739 9.136495 7.386694 7.343739 10.468403 9.252599 9.639207 9.289706 2.908913 5.824217 1.821622 1.809948 0.000000 0.6219355 0.1272396 0.1118196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 245 245 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11189 LenP2D= 35550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.45D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1162.77271915496 -1162.50116731151 0.271551843459 -1163.11599080206 -0.614823490553 -1162.55710560203 0.558885200031 -1163.25258917405 -0.695483572022 -1163.30252003687 -0.049930862820 -1163.31647522782 -0.013955190947 -1163.32363228183 -0.007157054018 -1163.32426002410 -0.000627742271 -1163.32428006152 -0.000020037413 -1163.32428235559 -0.000002294075 -1163.32432563639 -0.000043280800 -1163.32432188815 0.000003748245 -1163.32432612637 -0.000004238222 -1163.32432598740 0.000000138975 -1163.32432619429 -0.000000206891 -1163.32432621803 -0.000000023740 -1163.32432621839 -0.000000000367 -1163.32432621846 -0.000000000064 -1163.32432621848 -0.000000000023 -1163.32432622 20 1.160089961321e+03 -6.589943401963e+03 2.333180050628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84409615e+00 -9.78594645e-01 4.41548668e-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 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008231848 0.032128564 0.023406989 0.015527859 0.043669821 -0.021684380 0.037163458 -0.047331605 0.011453699 -0.005554857 -0.008621705 -0.030541055 0.014854911 0.051702276 0.014962747 0.032773976 -0.035972421 -0.010386395 0.067579821 0.005696828 0.000644621 -0.000663374 -0.002016447 -0.000597143 -0.018821145 0.013646731 -0.003310923 -0.015952415 -0.016918846 0.004909730 -0.002941856 0.001748206 -0.001742194 -0.002556108 -0.003024635 0.001581583 -0.000490673 -0.002248009 -0.000840762 -0.001285329 0.002361427 0.000586859 -0.044899192 0.002419045 -0.002216484 -0.044002228 -0.000091333 -0.000012852 -0.026077575 -0.009909820 -0.004375340 -0.002959318 -0.002591989 -0.004149520 0.031604012 -0.017973989 -0.007050983 -0.005842039 -0.012311129 0.001758740 -0.008709636 0.015479776 0.002467296 -0.016607106 0.009626678 0.004670090 0.006023522 -0.015680366 0.012612029 -0.000515496 0.007391279 0.004389494 0.002422791 0.007264769 -0.002746272 0.000456716 -0.007526422 -0.004423655 0.003404046 -0.006697127 0.002866462 -0.005136294 0.003024190 0.000352415 0.000120158 -0.002217712 -0.006333924 -0.004629462 -0.003880179 -0.000384020 -0.000242577 0.002210225 0.006408421 -0.001974516 -0.002847754 0.000648104 0.005839854 0.002044268 0.000315834 0.003304763 0.003414400 0.005898467 0.003784637 -0.000110194 -0.003538053 -0.006767481 -0.005856802 0.004400374 0.067579821 0.016274203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.37006827328 -1163.37008889693 -0.000020623650 -1163.37008797681 0.000000920124 -1163.37008898799 -0.000001011184 -1163.37008915521 -0.000000167219 -1163.37008924639 -0.000000091182 -1163.37008926313 -0.000000016739 -1163.37008926397 -0.000000000833 -1163.37008926399 -0.000000000024 -1163.37008926398 0.000000000006 -1163.37008926 10 1.158159404125e+03 -6.506684861779e+03 2.292888963714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.299898 -18.806864 -18.805356 -18.798987 -18.793704 -18.791268 -14.218434 -14.081224 -10.048395 -10.045755 -10.024073 -10.006533 -9.999897 -9.992362 -9.957380 -9.956872 -9.954587 -9.951979 -9.948432 -9.931366 -9.930574 -9.920855 -9.920702 -1.131844 -1.115930 -1.009068 -0.992358 -0.979333 -0.959105 -0.912715 -0.835950 -0.807964 -0.763489 -0.726607 -0.721857 -0.712598 -0.671104 -0.645319 -0.628296 -0.612211 -0.595768 -0.571387 -0.567184 -0.538886 -0.515427 -0.507128 -0.496945 -0.487713 -0.476255 -0.469167 -0.455333 -0.446233 -0.437592 -0.432533 -0.429871 -0.423642 -0.421567 -0.413096 -0.412003 -0.401319 -0.400215 -0.394920 -0.387769 -0.387423 -0.379231 -0.371444 -0.364252 -0.350961 -0.345438 -0.317279 -0.314684 -0.313007 -0.311254 -0.295669 -0.274630 -0.270354 -0.265298 -0.263849 -0.250314 -0.247978 -0.242597 -0.238411 -0.234643 -0.145529 -0.143130 -0.075536 -0.067139 -0.019054 0.004814 0.012009 0.026728 0.055583 0.066244 0.068348 0.082237 0.086469 0.093012 0.101550 0.103991 0.109138 0.121033 0.130079 0.133046 0.138012 0.144127 0.146195 0.152348 0.161196 0.161969 0.164144 0.174239 0.176075 0.178270 0.182116 0.193014 0.194639 0.201365 0.207111 0.211779 0.219253 0.223557 0.226813 0.233942 0.241383 0.249587 0.259242 0.261479 0.269206 0.270969 0.279902 0.285236 0.291304 0.299899 0.302490 0.311022 0.317758 0.326315 0.333761 0.338394 0.345117 0.349919 0.356694 0.362159 0.366428 0.370941 0.380464 0.387998 0.389765 0.400954 0.407823 0.414786 0.418639 0.422744 0.435287 0.440357 0.446151 0.465970 0.471826 0.483257 0.487970 0.494595 0.502491 0.508383 0.517236 0.529288 0.532041 0.553472 0.574502 0.575709 0.581409 0.587498 0.591937 0.604093 0.614756 0.648319 0.661763 0.673132 0.686044 0.703778 0.722101 0.729944 0.748805 0.753148 0.768955 0.783095 0.795726 0.817876 0.835656 0.842040 0.864312 0.866972 0.874164 0.880335 0.894675 0.906509 0.917890 0.929857 0.945157 0.952907 0.958252 0.963411 0.971857 0.993941 1.000764 1.013556 1.026029 1.042934 1.067443 1.073926 1.081105 1.088872 1.107745 1.112011 1.127109 1.133639 1.145413 1.171496 1.177898 1.187771 1.225433 1.247914 1.293564 1.336250 1.371630 1.383848 1.424389 1.475430 1.557198 1.654984 1.686596 1.714520 1.746947 1.948104 22.221337 22.334350 22.481954 22.507052 22.517746 22.526305 22.553676 22.564756 22.585880 22.613324 22.642748 22.655260 22.659794 22.736846 22.751088 31.327466 31.506510 41.446160 41.509225 41.527275 41.530978 41.552480 52.978294 37.167311 29.116663 29.116802 29.117129 29.116686 29.116523 22.047036 22.043754 15.955499 15.955443 15.955856 15.956144 15.955425 15.953697 15.951482 15.952758 15.952768 15.958501 15.952887 15.956876 15.956831 15.958817 15.958207 3.655491 2.494629 2.413396 2.675307 2.512576 2.824642 2.197975 1.644908 1.590643 1.687390 1.675771 1.857099 1.495378 1.874877 1.691658 1.921664 1.727139 1.581895 1.851612 1.615063 1.853769 1.389835 2.286347 1.512088 1.818483 2.149699 1.793645 1.372623 1.961742 2.046033 1.830947 1.378461 1.668136 1.391833 1.492763 1.231268 1.654997 1.800567 1.887544 1.792486 1.515245 1.413990 1.722960 1.223317 1.704437 2.832794 1.609714 1.723731 1.390677 1.129654 1.702198 2.436288 1.714165 2.262351 2.360153 1.737601 2.134693 2.451457 2.395032 2.143769 1.999971 2.504278 1.700620 2.020239 2.233796 1.867539 2.710430 2.218528 2.225707 2.448045 1.655177 1.043537 1.427476 1.201066 1.795262 2.270571 1.862669 1.239528 1.626489 1.529428 1.972488 1.509163 1.337641 1.358915 1.696912 1.392713 1.300571 1.719741 1.526557 1.784050 1.869530 1.852545 1.904756 2.049897 1.998157 1.668906 1.543902 1.806166 2.021960 1.408838 1.619820 1.557940 1.520452 1.508515 1.453169 1.695451 1.709303 1.490586 1.684275 2.129099 2.268176 2.024433 1.815049 1.554469 2.580422 1.732223 2.096577 2.059875 2.130319 1.780612 1.808012 1.984760 2.147886 1.863389 1.678780 2.113680 2.015943 1.816771 1.614031 1.710728 2.559950 2.006489 2.129396 1.953248 2.392307 2.682788 2.498739 2.659022 1.928958 2.011611 1.958692 1.914731 2.536696 2.835420 2.280822 2.753808 2.393979 2.684376 2.599892 2.382860 2.090563 2.519204 2.274543 1.955397 2.353501 2.247612 2.370469 2.411619 2.339531 2.612784 2.459305 2.456836 2.407649 2.548117 2.564154 2.638861 2.921901 2.695425 2.638925 2.594009 2.868815 2.711841 2.855707 2.950077 3.100962 3.001155 2.991955 2.994129 2.981594 2.920222 3.092871 2.989559 2.921690 2.979369 2.661653 2.741881 2.732608 2.664029 2.845705 2.810489 2.805494 2.863711 2.862060 3.026522 2.712819 3.047937 3.105715 2.719021 2.971140 3.709646 2.917575 2.897966 2.788406 4.212958 4.931091 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86129 1.02796 0.91819 1.32149 1.24840 1.34534 0.43806 0.40799 0.46839 1.13256 0.85908 0.98294 0.85668 1.31440 1.04958 0.99805 0.39787 0.24071 0.32140 1.13255 0.85911 0.98077 0.85680 1.29086 1.07544 0.99922 0.38128 0.26197 0.33379 1.13231 0.85944 0.94006 0.91139 1.27463 1.02906 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-0.272165 -0.195452 -0.191618 -0.371306 0.020122 0.148484 0.150008 -0.496125 -0.494332 -0.416076 -0.416305 0.074471 0.059889 0.376023 -0.427641 0.237754 0.230654 -0.507394 0.324975 -0.515655 0.242583 0.254368 0.239364 0.252791 0.222150 0.214301 0.221108 0.215785 0.286783 0.306434 0.257493 0.240335 0.221355 0.00000 -3.03818490e+00 -1.24985986e+00 2.06743200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7223 -3.1768 0.5255 8.3667 -130.4629 -135.2001 -133.2907 -7.2686 3.3873 4.1633 2.5217 -2.2155 -0.3062 -7.2686 3.3873 4.1633 -313.5682 -25.6473 -19.7585 27.7184 -50.2534 -2.3991 4.7714 6.3582 -8.2560 -4.6661 -10239.3446 -1703.3405 -440.9677 -252.6960 -93.4641 -121.4298 53.7912 -60.6493 3.4199 -1806.4883 -1671.1565 -375.1364 -14.6500 -22.7258 19.1170 0 -1163.3700893 5.906E-9 1.258E-5 1.8748167,-1.6471959,-0.2276208,-5.4040612,2.5183376,3.0953349 C01 [X(C15H13F1N2O5)] -3.0381849 -1.2498599 0.2067432 @ 0.000001795 0.000000975 -0.000003742 -0.000006860 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-0.000000105 -0.000002491 0.000003374 0.000001834 -0.000000069 0.000004083 0.000001141 -0.000001445 0.000000195 -0.000005033 0.000005965 0.000004018 -0.000004407 0.000000294 -0.000003082 0.000000081 -0.000000175 -0.000004214 0.000000721 -0.000002026 0.000009232 0.000006027 0.000003888 0.000000266 307.1693031999998 AuxInfo=1/0/N:23,13,14,11,12,21,18,9,10,19,17,22,20,15,16,1,7,8,2,3,5,6,4/E:(2,3)(4,5)(8,9)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:36FO1O1OO1O1NNC3C3CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s10;s11;s12s13;s2s7s9;s3s7s10;s7;s17;s1s17;s4s18;s19;s8s20s21;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000178214 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H13FN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.1693031999998 0 1 AuxInfo=1/0/N:23,13,14,11,12,21,18,9,10,19,17,22,20,15,16,1,7,8,2,3,5,6,4/E:(2,3)(4,5)(8,9)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:36FO1O1OO1O1NNC3C3CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s10;s11;s12s13;s2s7s9;s3s7s10;s7;s17;s1s17;s4s18;s19;s8s20s21;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15794.inp" -scrdir="/scratch/" chk=000178214-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 000178214 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 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000048 0.000015 0.006834 0.002457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.518007e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.2663845444 256 604 256 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 307.1693031999998 AuxInfo=1/0/N:23,13,14,11,12,21,18,9,10,19,17,22,20,15,16,1,7,8,2,3,5,6,4/E:(2,3)(4,5)(8,9)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:36FO1O1OO1O1NNC3C3CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s10;s11;s12s13;s2s7s9;s3s7s10;s7;s17;s1s17;s4s18;s19;s8s20s21;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891028 0.000000 4.705139 4.715539 0.000000 5.612196 6.308271 5.062703 0.000000 5.008718 6.833234 7.551792 4.181194 0.000000 5.945879 7.598908 6.942417 2.803772 2.280750 0.000000 2.832326 2.395678 2.395083 4.873015 6.388774 6.476270 0.000000 4.860439 6.572915 6.589968 2.986289 1.292562 1.289969 5.726150 0.000000 4.238907 2.482282 3.552668 7.095816 8.542373 8.809238 2.350255 8.000680 0.000000 4.695671 3.550408 2.482956 6.793626 8.717538 8.649875 2.349425 8.004975 1.368005 0.000000 5.286710 3.171122 4.960619 8.503370 9.770747 10.200541 3.806402 9.328926 1.500827 2.543916 0.000000 6.085569 4.958981 3.172222 7.936137 10.112445 9.890014 3.806018 9.337657 2.543894 1.501459 3.083503 0.000000 6.622160 4.628555 5.281591 9.342542 11.036779 11.246983 4.785929 10.481033 2.501064 2.848641 1.552945 2.573025 0.000000 6.702945 5.286522 4.636865 9.265104 11.122489 11.129738 4.780468 10.465530 2.846438 2.499383 2.573470 1.552839 1.552003 0.000000 3.014487 1.249317 3.564491 6.031686 7.123925 7.554182 1.445787 6.659961 1.500372 2.341045 2.671626 3.797638 3.937121 4.325938 0.000000 4.010038 3.559349 1.253077 5.402894 7.480536 7.230651 1.442260 6.669192 2.338753 1.498596 3.794941 2.672110 4.324540 3.936126 2.358698 0.000000 2.430873 2.995403 2.982231 3.718245 5.006447 5.080305 1.418480 4.308027 3.731444 3.728050 5.137639 5.132854 6.191986 6.182011 2.546231 2.537457 0.000000 3.703875 4.141807 3.127363 2.410984 4.775378 4.301716 2.464028 3.813015 4.729873 4.493219 6.163753 5.756698 7.055538 6.990881 3.685132 3.136475 1.411249 0.000000 1.398848 3.197142 4.159834 4.213871 4.146676 4.753510 2.469408 3.744001 4.494158 4.721433 5.756444 6.148739 6.990634 7.029722 3.161377 3.685815 1.419447 2.425753 0.000000 4.219964 5.158925 4.347577 1.396190 3.644670 2.912920 3.766101 2.544358 6.073329 5.882591 7.486425 7.139747 8.444047 8.381414 4.912228 4.496800 2.468732 1.413431 2.822940 0.000000 2.403667 4.385652 5.160084 3.762873 2.764420 3.583896 3.755227 2.459816 5.867321 6.050665 7.123355 7.457792 8.367517 8.402501 4.499161 4.898166 2.462285 2.822486 1.394956 2.472353 0.000000 3.690310 5.237974 5.221650 2.483220 2.369360 2.380266 4.250276 1.477507 6.535928 6.532120 7.885350 7.878902 9.010876 8.995200 5.222467 5.214583 2.831830 2.436426 2.417814 1.426976 1.412921 0.000000 6.480121 7.414623 5.225562 1.484339 4.963238 3.051700 5.646644 3.682452 7.862232 7.328738 9.326100 8.296310 10.021507 9.731646 6.958178 5.872358 4.590083 3.292915 5.125246 2.451339 4.680462 3.410343 0.000000 5.151831 3.383758 5.507806 9.057979 9.907676 10.509039 4.242571 9.568122 2.139038 3.177493 1.109533 3.689193 2.203044 2.976949 3.062848 4.343690 5.496982 6.674642 5.874773 7.933678 7.237562 8.158924 9.880045 0.000000 5.551624 3.003447 5.618614 8.608165 9.795277 10.337739 4.177873 9.422454 2.150133 3.336223 1.106529 3.991928 2.211641 3.527772 2.879399 4.417725 5.389927 6.362891 5.972292 7.634000 7.273437 8.014860 9.563740 1.763513 0.000000 6.803908 5.483176 3.358223 7.911141 10.484988 10.094215 4.254084 9.632054 3.176177 2.142658 3.682560 1.109452 2.971143 2.201830 4.341433 3.062795 5.512365 5.902254 6.682654 7.285067 7.932964 8.186873 8.228909 4.478548 4.402690 0.000000 6.274249 5.634953 3.030763 8.055615 10.222925 9.880395 4.172991 9.403259 3.338476 2.151163 3.995340 1.106454 3.527103 2.209673 4.426842 2.886625 5.372377 5.951669 6.332493 7.266544 7.587744 7.984343 8.238897 4.414722 4.977353 1.764510 0.000000 7.373869 5.344646 6.348016 10.401694 11.927688 12.246927 5.779678 11.435286 3.442497 3.904808 2.187028 3.526931 1.105083 2.191415 4.812013 5.385117 7.172773 8.097783 7.872233 9.472356 9.253988 9.974553 11.107470 2.445992 2.626539 3.924376 4.370361 0.000000 7.114278 4.897261 5.368761 9.200933 11.214910 11.307167 4.982821 10.600373 2.890146 3.112951 2.183847 2.805497 1.107991 2.181650 4.216848 4.484045 6.352477 7.038099 7.298443 8.434056 8.632539 9.134642 9.892173 3.091920 2.452402 2.778541 3.862355 1.778463 0.000000 7.788630 6.348194 5.347750 10.080554 12.138832 12.041905 5.777780 11.434821 3.903826 3.442406 3.526991 2.186782 2.190889 1.105131 5.386626 4.811713 7.167383 7.880064 8.074762 9.276505 9.434683 9.966143 10.467178 3.929245 4.371125 2.446482 2.621329 2.496415 2.532074 0.000000 6.473721 5.392814 4.925139 9.605938 11.117942 11.241688 4.962853 10.528925 3.106277 2.883178 2.807112 2.183837 2.182261 1.107868 4.484917 4.214823 6.319863 7.271343 6.983915 8.614349 8.359949 9.081677 10.054407 2.787089 3.865504 3.091838 2.452516 2.533639 3.093217 1.778598 0.000000 4.597554 4.534513 2.782277 2.605334 5.730717 4.992721 2.702678 4.694334 4.697151 4.273943 6.115130 5.380677 6.807581 6.706701 3.910862 2.963953 2.173565 1.092634 3.422899 2.156720 3.914482 3.421341 3.294867 6.774731 6.318505 5.333052 5.608031 7.887309 6.648338 7.498947 7.131798 0.000000 2.645986 4.929052 6.122505 4.652844 2.453849 3.862792 4.637462 2.650734 6.587125 6.876706 7.744024 8.286428 9.064013 9.130093 5.205972 5.813081 3.453394 3.915198 2.169908 3.460592 1.092768 2.177460 5.520447 7.727701 7.872300 8.839811 8.397609 9.884917 9.406580 10.187707 8.990999 5.007021 0.000000 6.542405 7.873424 5.784691 2.127880 4.500332 2.394268 6.142163 3.250362 8.433936 7.925517 9.913917 8.922361 10.678288 10.337561 7.465537 6.435747 4.975568 3.843391 5.241391 2.790785 4.582242 3.313844 1.102586 10.371820 10.191731 8.957556 8.785907 11.749090 10.639887 11.107767 10.559977 4.085888 5.263489 0.000000 7.474659 8.197053 6.005019 2.061810 5.637090 3.628229 6.493581 4.409420 8.630140 8.082613 10.064688 8.991824 10.699082 10.446008 7.761281 6.672579 5.495919 4.129054 6.097810 3.324258 5.632884 4.304480 1.099456 10.690139 10.245817 8.810061 8.971410 11.792741 10.473967 11.130515 10.849252 3.951409 6.456324 1.807334 0.000000 6.364942 7.216858 4.383035 2.137404 5.686540 3.920741 5.207875 4.396836 7.324082 6.636294 8.801646 7.478482 9.373229 8.959133 6.589492 5.186536 4.348941 3.108746 5.079572 2.719726 4.903840 3.830673 1.106670 9.374739 9.136495 7.386693 7.343739 10.468402 9.252598 9.639206 9.289706 2.908912 5.824217 1.821622 1.809948 0.000000 C15H13FN2O5 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 0 307.1693031999998 AuxInfo=1/0/N:23,13,14,11,12,21,18,9,10,19,17,22,20,15,16,1,7,8,2,3,5,6,4/E:(2,3)(4,5)(8,9)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:36FO1O1OO1O1NNC3C3CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s10;s11;s12s13;s2s7s9;s3s7s10;s7;s17;s1s17;s4s18;s19;s8s20s21;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6219355 0.1272396 0.1118196 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= 13530 NPrTT= 70647 LenC2= 11189 LenP2D= 35550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.45D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1162.81777534224 -1162.40594722578 0.411828116456 -1163.16834051726 -0.762393291473 -1163.27463047879 -0.106289961532 -1163.31547215344 -0.040841674654 -1163.32056426138 -0.005092107937 -1163.36685626914 -0.046292007757 -1163.36978194303 -0.002925673890 -1163.36996917535 -0.000187232318 -1163.37001235262 -0.000043177275 -1163.37001967319 -0.000007320569 -1163.37009483640 -0.000075163211 -1163.37009359045 0.000001245953 -1163.37009506101 -0.000001470567 -1163.37009507594 -0.000000014924 -1163.37009526287 -0.000000186936 -1163.37009530608 -0.000000043203 -1163.37009530819 -0.000000002110 -1163.37009530852 -0.000000000331 -1163.37009530853 -0.000000000013 -1163.37009530851 0.000000000018 -1163.37009531 21 1.158159392749e+03 -6.506684851535e+03 2.292888978932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587888. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 7.35D+02 1.56D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 7.36D+02 8.09D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.54D+00 1.17D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.25D-03 4.24D-03. 92 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.89D-07 6.88D-05. 20 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.45D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.34D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 547 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.224 2.193 206.864 -1.306 -6.032 114.794 482.795 20.054 564.247 -4.659 -45.211 222.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3242.700S 2017-09-14T03:40:52.000+02:00 -24.29990 -18.80687 -18.80536 -18.79899 -18.79371 -18.79127 -14.21843 -14.08122 -10.04839 -10.04575 -10.02407 -10.00653 -9.99990 -9.99236 -9.95738 -9.95687 -9.95459 -9.95198 -9.94843 -9.93137 -9.93057 -9.92086 -9.92070 -1.13184 -1.11593 -1.00907 -0.99236 -0.97933 -0.95910 -0.91271 -0.83595 -0.80796 -0.76349 -0.72661 -0.72186 -0.71260 -0.67110 -0.64532 -0.62830 -0.61221 -0.59577 -0.57139 -0.56718 -0.53889 -0.51543 -0.50713 -0.49695 -0.48771 -0.47625 -0.46917 -0.45533 -0.44623 -0.43759 -0.43253 -0.42987 -0.42364 -0.42157 -0.41310 -0.41200 -0.40132 -0.40021 -0.39492 -0.38777 -0.38742 -0.37923 -0.37144 -0.36425 -0.35096 -0.34544 -0.31728 -0.31468 -0.31301 -0.31125 -0.29567 -0.27463 -0.27035 -0.26530 -0.26385 -0.25031 -0.24798 -0.24260 -0.23841 -0.23464 -0.14553 -0.14313 -0.07554 -0.06714 -0.01905 0.00481 0.01201 0.02673 0.05558 0.06624 0.06835 0.08224 0.08647 0.09301 0.10155 0.10399 0.10914 0.12103 0.13008 0.13305 0.13801 0.14413 0.14619 0.15235 0.16120 0.16197 0.16415 0.17424 0.17608 0.17827 0.18212 0.19301 0.19465 0.20136 0.20711 0.21178 0.21925 0.22356 0.22682 0.23395 0.24139 0.24959 0.25924 0.26148 0.26920 0.27097 0.27990 0.28524 0.29131 0.29990 0.30249 0.31102 0.31776 0.32632 0.33376 0.33839 0.34512 0.34992 0.35670 0.36216 0.36643 0.37094 0.38047 0.38800 0.38977 0.40095 0.40782 0.41479 0.41864 0.42274 0.43529 0.44037 0.44615 0.46597 0.47183 0.48326 0.48797 0.49460 0.50250 0.50839 0.51723 0.52929 0.53204 0.55347 0.57450 0.57571 0.58141 0.58750 0.59194 0.60409 0.61476 0.64832 0.66177 0.67313 0.68605 0.70378 0.72210 0.72994 0.74881 0.75315 0.76896 0.78310 0.79572 0.81788 0.83566 0.84204 0.86431 0.86697 0.87416 0.88034 0.89467 0.90651 0.91789 0.92986 0.94515 0.95291 0.95825 0.96341 0.97186 0.99394 1.00077 1.01355 1.02603 1.04294 1.06744 1.07393 1.08111 1.08887 1.10775 1.11202 1.12711 1.13364 1.14542 1.17150 1.17790 1.18778 1.22544 1.24791 1.29357 1.33625 1.37163 1.38385 1.42439 1.47543 1.55720 1.65498 1.68660 1.71452 1.74695 1.94810 22.22134 22.33435 22.48195 22.50705 22.51774 22.52630 22.55368 22.56476 22.58588 22.61332 22.64275 22.65526 22.65979 22.73685 22.75109 31.32747 31.50651 41.44616 41.50922 41.52727 41.53098 41.55248 52.97830 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 F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.168110 -0.153265 -0.171792 -0.272164 -0.195451 -0.191614 -0.371325 0.020122 0.148430 0.150037 -0.496099 -0.494312 -0.416059 -0.416342 0.074480 0.059897 0.376051 -0.427670 0.237756 0.230648 -0.507405 0.324995 -0.515656 0.242579 0.254365 0.239359 0.252787 0.222151 0.214299 0.221111 0.215797 0.286786 0.306433 0.257495 0.240335 0.221352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O O O O N N C C C C C C C C C C C C C C C -0.168110 -0.153265 -0.171792 -0.272164 -0.195451 -0.191614 -0.371325 0.020122 0.148430 0.150037 0.000845 -0.002167 0.020391 0.020566 0.074480 0.059897 0.376051 -0.140883 0.237756 0.230648 -0.200972 0.324995 0.203526 0.00000 -3.03315507e+00 1.25067208e+00 -2.67100106e-01 3.01223772e+02 2.19307628e+00 2.06863843e+02 -1.30594990e+00 -6.03190471e+00 1.14793527e+02 -5.2242 -0.0006 -0.0005 -0.0003 2.6727 7.9288 30.5454 36.7358 38.2475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5411 36.6909 38.1298 48.5204 91.0601 103.1401 108.4639 118.1951 132.8408 147.9528 161.2049 189.9801 197.9117 204.1696 227.4245 240.5877 276.4069 283.4747 296.0888 323.8213 329.5394 360.4153 420.9656 423.1085 444.9343 452.8397 461.6000 480.8135 525.5528 543.0222 590.0151 619.9799 640.2860 661.9295 684.2474 706.1393 715.0546 733.1965 735.1803 747.2393 749.0583 799.4306 818.1642 853.7651 862.0779 879.2016 894.8279 896.4538 923.4563 955.6359 1004.8889 1026.6849 1069.9389 1077.8477 1079.6406 1097.6867 1104.3109 1126.3620 1149.2485 1156.9193 1160.8526 1195.5426 1214.6084 1229.5802 1230.2160 1231.8552 1248.6262 1268.0255 1329.3140 1331.3609 1338.9363 1353.1074 1359.9668 1376.0727 1386.0395 1408.4089 1437.4747 1445.6292 1450.9924 1453.6352 1471.0075 1472.7161 1478.8643 1491.7837 1570.4709 1612.3106 1630.5690 1665.8716 1682.3180 2974.4233 2975.2653 2980.7366 2989.6646 2993.1520 3033.1573 3034.7670 3056.8078 3063.2554 3090.2945 3138.6810 3185.3067 3189.4526 7.0865 5.6554 5.5496 10.0160 5.4071 3.1839 3.6980 4.2207 7.2052 1.0869 6.0712 8.7561 9.0018 5.9354 6.5781 3.2536 1.9635 6.1173 9.4542 5.4648 6.3470 9.5112 10.4812 4.1024 4.8385 3.3379 3.5730 7.9773 7.3285 3.0181 5.3249 7.9570 7.7027 7.0005 5.2924 6.6837 6.4944 4.7807 4.5894 6.2213 5.5146 5.1265 1.7261 2.5129 2.8413 1.7458 1.4879 1.5256 7.4438 2.6242 6.5486 7.5869 2.6381 3.6029 2.1113 1.9154 1.2318 1.1506 1.4080 2.4248 1.7810 2.9704 8.9640 1.3938 1.4960 1.3928 5.5976 1.2744 6.9319 1.3492 1.4809 1.6930 5.8329 10.4325 3.1335 4.0542 1.4909 1.1139 1.0741 1.0749 1.0905 1.0877 1.0535 4.1595 10.3395 7.9199 12.8952 8.3541 12.5016 1.0652 1.0652 1.0325 1.0663 1.0611 1.0930 1.0941 1.0981 1.1039 1.1016 1.1036 1.0927 1.0929 0.0039 0.0045 0.0048 0.0139 0.0264 0.0200 0.0256 0.0347 0.0749 0.0140 0.0930 0.1862 0.2077 0.1458 0.2005 0.1110 0.0884 0.2896 0.4883 0.3376 0.4061 0.7279 1.0943 0.4327 0.5644 0.4033 0.4486 1.0866 1.1926 0.5244 1.0922 1.8020 1.8605 1.8072 1.4599 1.9636 1.9564 1.5142 1.4615 2.0467 1.8230 1.9303 0.6808 1.0792 1.2441 0.7951 0.7019 0.7224 3.7400 1.4120 3.8962 4.7118 1.7793 2.4661 1.4500 1.3598 0.8851 0.8601 1.0956 1.9122 1.4140 2.5015 7.7915 1.2415 1.3340 1.2452 5.1419 1.2073 7.2170 1.4090 1.5642 1.8263 6.3561 11.6391 3.5468 4.7381 1.8151 1.3716 1.3323 1.3382 1.3902 1.3900 1.3576 5.4539 15.0248 12.1302 20.2003 13.6594 20.8464 5.5527 5.5557 5.4049 5.6152 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