Gaussian 09 GINC-KIMIK2028 CBGUSER 000036984 EM64L-G09RevD.01 4-May-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 218.1439999999999 0 1 AuxInfo=1/0/N:12,9,8,14,6,11,15,10,17,5,7,13,16,4,3,2,1/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s7;s8;s1s10;s11;s13s14;s1s2s4;s3s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s4;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19985.inp" -scrdir="/scratch/" chk=000036984.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 000036984 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 16 16 16 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 17 17 13 16 16 17 36 16 17 33 6 7 9 18 8 19 20 10 11 12 21 22 23 24 25 13 26 14 27 28 29 30 15 15 31 32 34 35 1.361 1.4078 1.2274 1.4169 0.9722 1.38 1.4442 1.0153 1.5437 1.519 1.5337 1.0988 1.5323 1.0973 1.0979 1.3812 1.3813 1.5212 1.0961 1.0954 1.0957 1.0958 1.0955 1.3947 1.0859 1.3947 1.0858 1.0946 1.0946 1.0947 1.395 1.3949 1.0861 1.0865 1.0931 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 16 16 17 6 6 6 7 7 9 5 5 5 8 8 19 5 5 10 6 6 6 12 12 21 5 5 5 23 23 24 7 7 13 7 7 14 8 8 8 28 28 29 1 1 10 11 11 15 13 13 14 1 1 2 3 3 3 4 4 34 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 36 17 33 33 7 9 18 9 18 18 8 19 20 19 20 20 10 11 11 12 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 10 15 15 15 31 31 14 32 32 2 4 4 4 34 35 34 35 35 114.9029 106.7283 123.1194 118.4014 118.4695 113.3174 109.9119 107.2819 110.5397 108.7889 106.7294 112.9677 110.6088 108.8161 109.2912 108.648 106.2687 119.0184 118.9919 121.9897 111.3728 109.7804 110.6754 109.2364 108.3522 107.3195 110.4838 110.9933 112.2338 107.6487 107.5046 107.7875 119.0078 121.6893 119.3029 119.0076 121.6704 119.3219 110.2511 111.0052 110.9885 108.075 108.0803 108.3351 120.0225 119.9806 119.997 119.9986 120.0107 119.9907 119.9993 120.3778 119.623 123.7514 110.8153 125.4331 109.1834 109.4096 109.0615 108.6738 110.5908 109.9027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 36 36 36 17 17 33 33 16 16 16 33 33 33 7 7 7 9 9 9 18 18 18 6 6 9 9 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 11 11 5 5 10 10 6 6 6 21 21 21 22 22 22 7 7 26 26 7 7 27 27 1 1 10 10 11 11 31 31 1 1 1 1 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 16 16 17 17 17 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 15 2 4 4 34 35 1 2 1 2 3 34 35 3 34 35 8 19 20 8 19 20 8 19 20 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 12 21 22 12 21 22 12 21 22 13 26 13 26 14 27 14 27 28 29 30 28 29 30 28 29 30 1 15 1 15 15 31 15 31 14 32 14 32 13 32 13 32 -89.9584 89.9985 -0.1507 179.9964 -48.9889 69.8284 -169.9318 -179.9966 0.1536 1.1607 -178.6891 -90.5842 150.1413 29.4218 88.2577 -31.0168 -151.7363 60.445 -62.424 -178.8044 -175.3272 61.8038 -54.5766 -59.6483 177.4827 61.1023 60.6158 -119.3679 -63.2699 116.7465 179.8475 -0.1362 60.3554 179.696 -59.6168 -173.8211 -54.4804 66.2067 -55.6721 63.6685 -175.6443 179.4354 58.3226 -59.9628 -56.9657 -178.0784 63.6362 58.5892 -62.5236 179.191 -179.9938 0.0269 -0.0106 -179.99 179.9915 0.0241 0.0083 -179.959 -179.7958 -60.0662 60.4788 -58.3656 61.3639 -178.0911 58.247 177.9766 -61.4784 179.9647 0.0078 -0.0554 179.9877 -0.0033 -179.992 179.9648 -0.0239 -179.96 0.0587 -0.0031 -179.9844 0.0008 179.9823 179.9895 -0.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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= 9870 NPrTT= 49869 LenC2= 8773 LenP2D= 28219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.28D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00263 0.00293 0.00334 0.00344 0.00383 0.00483 0.00587 0.00983 0.01300 0.01718 0.01740 0.02039 0.02155 0.02184 0.02222 0.02318 0.02377 0.02395 0.02977 0.03356 0.03601 0.03826 0.04738 0.04859 0.04928 0.05463 0.05524 0.05540 0.05584 0.05672 0.06496 0.06992 0.07705 0.08338 0.08512 0.11704 0.12222 0.12335 0.14100 0.14466 0.15141 0.15656 0.15840 0.15969 0.15992 0.15995 0.16019 0.16026 0.16055 0.16081 0.16272 0.16746 0.18287 0.20107 0.20222 0.21042 0.21956 0.22015 0.22490 0.22953 0.23498 0.25092 0.25146 0.27294 0.28160 0.29425 0.29477 0.30332 0.30733 0.32806 0.33653 0.33787 0.33979 0.34000 0.34106 0.34162 0.34188 0.34237 0.34276 0.34315 0.34327 0.34429 0.34695 0.34962 0.35193 0.35272 0.35420 0.35929 0.41332 0.41555 0.42526 0.44747 0.45187 0.45627 0.46319 0.47849 0.48448 0.51056 0.52627 0.64065 0.88551 RFO step: Lambda=-1.58539454D-07. 1 2 0.00104310 0.00000057 0.00000039 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.70323 2.67713 2.36271 2.76963 1.87312 2.62045 2.75224 1.92970 2.94010 2.89483 2.93484 2.09780 2.91988 2.09633 2.09721 2.68494 2.67588 2.91806 2.09713 2.09296 2.09019 2.08825 2.08967 2.66550 2.06223 2.67333 2.07191 2.08933 2.09146 2.09073 2.67059 2.66183 2.07019 2.06719 2.09352 2.07701 2.17424 1.92082 2.12508 2.04000 2.11310 1.96668 1.93183 1.87368 1.93329 1.87410 1.88027 1.99202 1.91033 1.88922 1.90839 1.90560 1.85312 2.09413 2.10795 2.08099 1.96417 1.90591 1.90974 1.91262 1.91207 1.85619 1.92983 1.94171 1.93637 1.89069 1.88255 1.88062 2.08174 2.10984 2.09161 2.10653 2.08459 2.09207 1.94544 1.93996 1.93451 1.88176 1.88114 1.87828 2.18648 1.97175 2.12494 2.10048 2.09661 2.08609 2.07169 2.08433 2.12716 2.21871 1.86400 2.20037 1.99910 1.93740 1.81703 1.88870 1.89026 1.93011 0.01913 -3.12709 -0.01983 3.10720 -1.16480 0.98044 3.05747 3.03069 -0.12526 -0.00467 3.12256 -1.55490 2.55697 0.46401 1.47605 -0.69526 -2.78822 1.09158 -1.05342 -3.06597 -3.01597 1.12221 -0.89034 -0.96824 -3.11324 1.15740 1.01392 -2.14436 -1.16092 1.96399 3.07348 -0.08479 1.00311 3.10485 -1.08490 -3.08557 -0.98383 1.10960 -1.04058 1.06117 -3.12859 3.12879 1.00077 -1.02438 -1.00834 -3.13636 1.12168 1.01219 -1.11582 -3.14097 3.12538 -0.01802 0.00021 3.14000 -3.12309 0.01905 0.00194 -3.13910 -3.13996 -1.04016 1.04791 -1.01576 1.08404 -3.11107 1.01452 3.11432 -1.08080 3.13453 -0.00205 -0.00527 3.14133 -0.00232 3.14153 3.13872 -0.00062 -3.13546 0.00419 0.00169 3.14134 0.00051 -3.13910 3.13986 0.00025 -0.00002 -0.00006 -0.00003 0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00013 -0.00001 0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00005 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00003 0.00008 -0.00001 -0.00014 0.00003 0.00005 0.00000 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0.00038 0.00020 0.00021 0.00024 0.00030 0.00031 0.00033 0.00031 0.00019 0.00020 0.00024 0.00013 0.00014 0.00021 0.00010 0.00011 0.00032 -0.00024 0.00044 -0.00012 -0.00032 -0.00032 -0.00043 -0.00044 -0.00011 -0.00005 -0.00013 0.00003 0.00009 0.00001 0.00002 0.00008 0.00000 0.00017 -0.00015 0.00073 0.00041 0.00013 0.00012 0.00014 0.00012 -0.00044 -0.00026 -0.00015 0.00002 0.00016 -0.00001 0.00018 0.00000 0.00005 -0.00012 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00009 -0.00010 0.00019 -0.00011 0.00000 0.00012 -0.00008 0.00003 -0.00008 0.00005 -0.00004 0.00012 0.00002 0.00005 -0.00004 -0.00006 -0.00011 0.00000 -0.00005 0.00004 0.00000 -0.00005 -0.00007 0.00010 0.00003 0.00000 -0.00002 0.00002 -0.00006 0.00001 0.00004 0.00001 -0.00008 0.00016 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-0.00022 -0.00104 -0.00004 -0.00086 -0.00006 -0.00088 0.00008 0.00010 0.00012 -0.00003 0.00000 0.00001 0.00007 0.00009 0.00010 0.00081 0.00061 0.00069 0.00083 0.00063 0.00071 0.00062 0.00042 0.00050 -0.00023 -0.00054 0.00058 0.00027 0.00035 0.00006 -0.00046 -0.00075 -0.00010 -0.00003 -0.00014 0.00005 0.00012 0.00000 0.00010 0.00018 0.00006 0.00042 -0.00039 0.00072 -0.00008 0.00014 0.00016 0.00043 0.00045 -0.00065 -0.00029 0.00007 0.00042 0.00006 -0.00030 0.00005 -0.00031 2.70331 2.67705 2.36269 2.76968 1.87310 2.62051 2.75225 1.92968 2.94017 2.89483 2.93472 2.09782 2.91989 2.09630 2.09720 2.68505 2.67590 2.91797 2.09716 2.09296 2.09019 2.08823 2.08973 2.66540 2.06225 2.67334 2.07190 2.08931 2.09147 2.09073 2.67062 2.66179 2.07020 2.06717 2.09352 2.07703 2.17403 1.92067 2.12534 2.03977 2.11319 1.96667 1.93169 1.87377 1.93331 1.87419 1.88023 1.99226 1.91021 1.88928 1.90839 1.90554 1.85297 2.09417 2.10794 2.08095 1.96413 1.90595 1.90960 1.91278 1.91207 1.85617 1.92973 1.94173 1.93633 1.89076 1.88260 1.88065 2.08167 2.11004 2.09148 2.10656 2.08447 2.09215 1.94542 1.94002 1.93438 1.88180 1.88126 1.87822 2.18639 1.97171 2.12508 2.10051 2.09663 2.08604 2.07160 2.08435 2.12724 2.21853 1.86423 2.20032 1.99916 1.93740 1.81704 1.88874 1.89031 1.92995 0.01919 -3.12629 -0.01942 3.10750 -1.16341 0.98193 3.05877 3.03116 -0.12491 -0.00530 3.12181 -1.55502 2.55678 0.46396 1.47706 -0.69433 -2.78715 1.09057 -1.05452 -3.06686 -3.01707 1.12103 -0.89131 -0.96940 -3.11449 1.15636 1.01370 -2.14540 -1.16096 1.96313 3.07343 -0.08567 1.00319 3.10496 -1.08478 -3.08560 -0.98383 1.10961 -1.04051 1.06126 -3.12848 3.12960 1.00138 -1.02369 -1.00751 -3.13573 1.12239 1.01281 -1.11541 -3.14047 3.12515 -0.01855 0.00079 3.14027 -3.12274 0.01911 0.00148 -3.13985 -3.14006 -1.04019 1.04776 -1.01571 1.08416 -3.11107 1.01462 3.11449 -1.08074 3.13495 -0.00244 -0.00455 3.14125 -0.00218 -3.14150 3.13915 -0.00017 -3.13611 0.00390 0.00175 -3.14142 0.00056 -3.13940 3.13990 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000022 0.005109 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.327992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 17 17 13 16 16 17 36 16 17 33 6 7 9 18 8 19 20 10 11 12 21 22 23 24 25 13 26 14 27 28 29 30 15 15 31 32 34 35 1.4305 1.4167 1.2503 1.4656 0.9912 1.3867 1.4564 1.0212 1.5558 1.5319 1.553 1.1101 1.5451 1.1093 1.1098 1.4208 1.416 1.5442 1.1098 1.1075 1.1061 1.1051 1.1058 1.4105 1.0913 1.4147 1.0964 1.1056 1.1068 1.1064 1.4132 1.4086 1.0955 1.0939 1.1078 1.0991 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 13 17 16 16 17 6 6 6 7 7 9 5 5 5 8 8 19 5 5 10 6 6 6 12 12 21 5 5 5 23 23 24 7 7 13 7 7 14 8 8 8 28 28 29 1 1 10 11 11 15 13 13 14 1 1 2 3 3 3 4 4 34 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 36 17 33 33 7 9 18 9 18 18 8 19 20 19 20 20 10 11 11 12 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 10 15 15 15 31 31 14 32 32 2 4 4 4 34 35 34 35 35 124.5749 110.055 121.7583 116.8835 121.0718 112.6827 110.6857 107.3539 110.7693 107.3781 107.7314 114.1345 109.4536 108.2443 109.3426 109.1828 106.1758 119.9847 120.7767 119.2319 112.5386 109.2004 109.4201 109.5852 109.5533 106.352 110.5711 111.252 110.9461 108.3287 107.8622 107.7518 119.2748 120.8848 119.8403 120.6951 119.4384 119.8665 111.4657 111.1515 110.8391 107.8172 107.7815 107.6176 125.2763 112.973 121.7502 120.3489 120.127 119.524 118.699 119.4234 121.8775 127.1228 106.7995 126.0719 114.5397 111.005 104.1084 108.2143 108.3039 110.5872 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 16 16 13 13 36 36 36 17 17 33 33 16 16 16 33 33 33 7 7 7 9 9 9 18 18 18 6 6 9 9 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 11 11 5 5 10 10 6 6 6 21 21 21 22 22 22 7 7 26 26 7 7 27 27 1 1 10 10 11 11 31 1 1 1 1 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 13 13 16 16 17 17 17 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 15 2 4 4 34 35 1 2 1 2 3 34 35 3 34 35 8 19 20 8 19 20 8 19 20 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 12 21 22 12 21 22 12 21 22 13 26 13 26 14 27 14 27 28 29 30 28 29 30 28 29 30 1 15 1 15 15 31 15 31 14 32 14 32 13 32 13 1.0959 -179.1693 -1.1361 178.0297 -66.7382 56.1753 175.1801 173.6458 -7.1772 -0.2676 178.9094 -89.0895 146.5038 26.5858 84.5714 -39.8354 -159.7534 62.5428 -60.3568 -175.6672 -172.8024 64.298 -51.0125 -55.476 -178.3756 66.314 58.0931 -122.8628 -66.5158 112.5283 176.0977 -4.8582 57.4738 177.8951 -62.1604 -176.7904 -56.3691 63.5754 -59.6206 60.8007 -179.2548 179.2662 57.3399 -58.6926 -57.7739 -179.7002 64.2674 57.9944 -63.9319 -179.9643 179.0711 -1.0323 0.0123 179.9088 -178.94 1.0916 0.1112 -179.8573 -179.9067 -59.5971 60.0406 -58.1987 62.111 -178.2514 58.1274 178.4371 -61.9252 179.5956 -0.1173 -0.3021 179.985 -0.1329 -180.0038 179.8354 -0.0354 -179.6488 0.2403 0.0966 -180.0143 0.029 -179.8573 179.9006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:12,9,8,14,6,11,15,10,17,5,7,13,16,4,3,2,1/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s7;s8;s1s10;s11;s13s14;s1s2s4;s3s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s4;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325630 0.000000 4.343056 3.469087 0.000000 2.295020 2.318463 2.331943 0.000000 4.886818 5.376456 8.703346 6.758971 0.000000 5.306116 5.240829 8.593867 6.773133 1.543703 0.000000 3.637574 4.280749 7.537867 5.660667 1.518955 2.558615 0.000000 5.664469 5.021879 8.437738 6.940117 2.564536 1.532266 3.085114 0.000000 5.267146 6.225959 9.317344 7.171395 1.533660 2.519478 2.508788 3.901454 0.000000 2.386856 3.304505 6.379271 4.367023 2.500050 3.102918 1.381175 3.696775 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13220 0.85947 0.93795 0.88295 1.07926 1.16598 1.24103 0.24320 0.34543 0.42843 1.13249 0.85919 0.97527 0.84045 1.22876 1.11958 1.05076 0.39213 0.34349 0.27979 1.13231 0.85951 0.94801 0.88539 1.20892 1.08395 1.17098 0.40889 0.29363 0.40398 1.15909 0.83123 0.82289 0.67781 1.00038 1.05648 1.08569 0.18111 0.26856 0.31646 1.17428 0.81401 0.72232 0.60978 0.88506 0.87453 0.88250 0.13490 0.06780 0.06544 1.17429 0.81418 0.72677 0.61879 0.92243 0.86042 0.88332 0.18522 0.07461 0.11789 1.17435 0.81389 0.75948 0.35429 0.91713 0.83199 0.86487 -0.24298 0.01566 -0.11297 1.17425 0.81425 0.72525 0.59673 0.93095 0.87203 0.87628 0.20578 0.05352 0.11778 1.17423 0.81426 0.72640 0.69422 0.92290 0.92407 0.87258 0.22244 0.24377 0.14442 1.17427 0.81391 0.74847 0.53741 0.92588 0.85110 0.88721 0.11467 0.23232 0.26718 1.17433 0.81400 0.75105 0.54821 0.93754 0.84131 0.86880 0.21941 0.18520 0.16481 1.17422 0.81432 0.72638 0.67278 0.92197 0.87681 0.92378 0.22377 0.13214 0.23252 1.17432 0.81390 0.77199 0.29270 0.80407 0.89431 0.88145 -0.04636 0.05999 -0.01659 1.17438 0.81408 0.75632 0.50676 0.91856 0.83600 0.86994 -0.06288 0.19513 0.18747 1.17433 0.81403 0.75162 0.53933 0.94133 0.84394 0.85852 0.13450 0.18721 0.14298 1.17448 0.81438 0.80039 0.12145 0.84590 0.80593 0.83512 0.09005 0.13263 0.10636 1.17437 0.81433 0.75488 0.58349 0.83161 0.88355 0.88265 0.12529 0.11983 0.14003 0.52234 0.27035 0.51928 0.28639 0.51841 0.28819 0.51941 0.28966 0.51777 0.24696 0.51554 0.26792 0.51478 0.25660 0.51615 0.26990 0.51775 0.22704 0.52080 0.23079 0.51590 0.26411 0.51600 0.27994 0.51534 0.27106 0.52057 0.24885 0.51679 0.23893 0.49440 0.17704 0.52291 0.26824 0.51375 0.22533 0.49906 0.16640 0.3814 1.4831 -3.1973 3.5451 -87.3430 -102.0832 -101.5880 6.4405 -16.3018 8.1356 9.6618 -5.0785 -4.5833 6.4405 -16.3018 8.1356 57.4938 27.2777 4.2304 17.6547 51.3615 -70.0895 9.9422 16.1863 11.2147 10.2393 -4904.2374 -1644.6451 -708.0765 204.8619 -391.8674 -79.1569 45.3159 -42.7124 22.8251 -1122.6280 -968.6684 -363.5921 83.5810 -17.1656 -10.1757 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 0 218.1439999999999 AuxInfo=1/0/N:12,9,8,14,6,11,15,10,17,5,7,13,16,4,3,2,1/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s7;s8;s1s10;s11;s13s14;s1s2s4;s3s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s4;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389183 0.000000 4.394440 3.591872 0.000000 2.250647 2.351125 2.458111 0.000000 5.079968 4.971039 8.362405 6.848471 0.000000 5.482243 4.929837 8.068545 6.981664 1.555833 0.000000 3.793110 4.287887 7.527233 5.788134 1.531878 2.570104 0.000000 5.847472 5.629663 8.358912 7.429651 2.602674 1.545132 3.141223 0.000000 5.512293 5.053470 8.622900 7.042859 1.553048 2.557271 2.538874 3.956170 0.000000 2.523179 2.915882 6.139805 4.388373 2.557509 3.127980 1.420811 3.751009 3.161949 0.000000 4.227152 5.333991 8.324044 6.425675 2.563518 3.687161 1.416013 3.857996 3.580874 2.447199 0.000000 6.725780 6.160030 8.478450 7.988688 3.973693 2.569242 4.561685 1.544173 5.121583 4.899761 5.353420 0.000000 1.430489 2.988596 5.645629 3.631499 3.848524 4.452168 2.443003 4.809968 4.448431 1.410520 2.802062 5.909302 0.000000 3.677936 5.367115 7.955205 5.925145 3.866738 4.870708 2.459979 4.906050 4.764260 2.832099 1.414665 6.298546 2.427574 0.000000 2.370975 4.368651 6.674794 4.586819 4.380970 5.193250 2.849204 5.321769 5.129720 2.466706 2.449292 6.552864 1.413216 1.408582 0.000000 1.416675 1.250292 3.306018 1.386681 5.469149 5.617532 4.465124 6.138311 5.695404 3.049149 5.229902 6.786757 2.520579 4.933339 3.721632 0.000000 3.643987 2.901769 1.465626 1.456424 7.811956 7.760899 6.924565 8.258730 7.891872 5.503915 7.708043 8.611517 4.957317 7.316318 6.007380 2.483955 0.000000 5.918721 6.038031 9.380996 7.817755 1.110107 2.164087 2.143551 2.785930 2.166664 3.444042 2.594556 4.221322 4.586175 4.007219 4.831320 6.453504 8.843789 0.000000 4.940884 4.018272 7.103197 6.173182 2.191085 1.109331 2.821300 2.180253 2.829669 2.839107 4.127434 2.794612 4.146021 5.119690 5.138971 4.837843 6.827331 3.086085 0.000000 6.494135 5.716621 8.871490 7.885611 2.175635 1.109796 3.507083 2.178526 2.703084 4.121857 4.575984 2.794026 5.489672 5.846823 6.240418 6.524957 8.567512 2.515718 1.774321 0.000000 6.593945 6.593157 9.389301 8.335533 2.826948 2.178723 3.482695 1.109753 4.215697 4.406230 3.882252 2.182861 5.422728 5.022648 5.703689 7.033197 9.244802 2.553021 3.094356 2.531027 0.000000 5.070977 5.191979 7.740990 6.739105 2.840036 2.179929 2.790340 1.107549 4.300987 3.238431 3.339257 2.180807 4.056054 4.150489 4.469548 5.505011 7.661369 3.116565 2.537595 3.093367 1.774908 0.000000 6.557353 5.887833 9.423848 7.992302 2.200576 2.788639 3.501505 4.202681 1.106080 4.185127 4.483818 5.194716 5.515311 5.753628 6.198448 6.644966 8.745703 2.506052 3.177729 2.470479 4.349284 4.789981 0.000000 5.652361 5.509475 9.086715 7.279861 2.208449 3.527221 2.777107 4.792308 1.105053 3.475447 3.483172 6.078867 4.550997 4.567761 5.027904 5.988782 8.221597 2.523496 3.845240 3.728126 4.920885 5.012834 1.792565 0.000000 5.020253 4.205276 7.777335 6.282095 2.205141 2.832117 2.830105 4.309635 1.105806 2.922366 4.067159 5.307099 4.188829 5.058455 5.119806 4.969484 7.011973 3.097773 2.654535 3.057988 4.809962 4.567761 1.787889 1.785803 0.000000 2.788456 2.207673 5.647104 4.152791 2.774233 2.969002 2.191209 3.823340 3.083871 1.091284 3.443941 4.730664 2.170785 3.923215 3.448203 2.767442 5.040510 3.831095 2.330660 3.848170 4.648972 3.499860 3.994856 3.619013 2.518440 0.000000 5.322933 6.353867 9.391622 7.520694 2.762546 3.929411 2.175616 3.990965 3.793483 3.439847 1.096409 5.520830 3.898468 2.179032 3.440142 6.312375 8.793418 2.327790 4.610646 4.650464 3.706022 3.653026 4.512877 3.615387 4.521491 4.352038 0.000000 7.232141 6.886700 8.918997 8.520525 4.798525 3.533980 5.218608 2.203727 6.072366 5.584776 5.798281 1.105625 6.432592 6.627952 6.924007 7.389073 9.169237 4.910979 3.812647 3.810620 2.530613 2.528582 6.180738 6.968857 6.313795 5.539593 5.903226 0.000000 7.594477 6.830776 9.259688 8.809423 4.288935 2.835723 5.176481 2.200617 5.234044 5.614234 6.023710 1.106751 6.748565 7.100508 7.430379 7.577171 9.363892 4.442977 3.154268 2.606106 2.551593 3.108692 5.070475 6.234353 5.469362 5.356111 6.077567 1.787772 0.000000 6.304925 5.479806 7.571738 7.304789 4.293500 2.834249 4.730467 2.196371 5.300209 4.742933 5.680811 1.106367 5.696893 6.502848 6.519532 6.172831 7.793125 4.786593 2.605569 3.157444 3.107805 2.543920 5.453180 6.303722 5.253828 4.386273 6.039119 1.787057 1.786099 0.000000 4.539697 6.400730 8.803501 6.749513 4.743264 5.779849 3.451034 5.676755 5.648540 3.927594 2.181077 7.072235 3.422001 1.095497 2.169113 5.870984 8.175339 4.687365 6.125850 6.717479 5.635649 4.911707 6.589838 5.344137 6.039910 5.018704 2.510509 7.289840 7.874616 7.364200 0.000000 2.535229 4.839500 6.620188 4.505185 5.474535 6.248884 3.942814 6.300779 6.182297 3.447258 3.452108 7.461909 2.170880 2.192762 1.093907 3.950273 5.957396 5.908624 6.139172 7.309598 6.687440 5.380790 7.262622 6.028235 6.116936 4.334973 4.359149 7.756316 8.388166 7.376470 2.526244 0.000000 2.301397 3.220481 3.006857 1.021153 7.288592 7.538517 6.077463 7.883009 7.568615 4.747079 6.502196 8.525575 3.725580 5.789834 4.391485 2.060635 2.167736 8.183575 6.823448 8.502489 8.721794 7.094832 8.574290 7.707240 6.898708 4.729787 7.593588 8.978578 9.407112 7.909298 6.487839 4.071858 0.000000 4.309607 3.845421 2.130586 2.087379 8.696570 8.752344 7.754463 9.289668 8.692490 6.341607 8.458656 9.695645 5.679764 7.962242 6.611499 3.313743 1.107844 9.716309 7.839087 9.558012 10.251740 8.672809 9.567463 8.926445 7.801194 5.942210 9.549961 10.253745 10.448122 8.892543 8.757192 6.429501 2.426214 0.000000 3.943343 2.518921 2.035047 2.081985 7.470526 7.362336 6.766372 8.014061 7.394753 5.365448 7.708620 8.323294 5.086893 7.505899 6.290287 2.585901 1.099105 8.545877 6.370954 8.067352 9.025942 7.550255 8.167416 7.778708 6.435210 4.719250 8.765439 8.982206 8.974288 7.477991 8.444726 6.412395 2.998164 1.814297 0.000000 4.600243 4.276811 0.991210 2.730933 8.893692 8.641523 7.941365 8.807076 9.258086 6.574515 8.602802 8.948025 5.904824 8.091433 6.771669 3.750045 2.031480 9.867606 7.732228 9.505865 9.803383 8.095293 10.107205 9.679791 8.471080 6.218710 9.674229 9.293560 9.796882 8.075302 8.854214 6.571110 2.947371 2.390841 2.877570 0.000000 0.5953286 0.2259523 0.1932073 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= 203 203 203 203 203 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 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= 9870 NPrTT= 49869 LenC2= 8715 LenP2D= 27917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.737159793340 -785.656044670501 0.081115122839 -786.018537988645 -0.362493318143 -785.990918088561 0.027619900083 -786.136761933138 -0.145843844577 -786.184642181186 -0.047880248048 -786.185156946659 -0.000514765473 -786.185350500086 -0.000193553427 -786.185358917360 -0.000008417274 -786.185556379914 -0.000197462554 -786.185556340804 0.000000039111 -786.185556691296 -0.000000350492 -786.185556748165 -0.000000056870 -786.185556769910 -0.000000021745 -786.185556772602 -0.000000002692 -786.185556772725 -0.000000000123 -786.185556772752 -0.000000000027 -786.185556773 17 7.834520765518e+02 -4.250548155461e+03 1.473191528474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50073633e-01 5.83509813e-01 -1.25790617e+00 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 8 8 8 7 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 0.043003702 -0.001598458 -0.025371509 -0.010660723 -0.019558495 0.022796604 0.016020961 -0.011704590 0.028811143 -0.012501897 0.004760184 -0.016467241 -0.001554785 -0.003868913 -0.007613530 -0.000027633 0.004771275 0.007975342 -0.035214748 -0.019625919 -0.011987097 0.001875705 -0.002086103 -0.003607448 -0.003816240 0.003687314 -0.003319954 0.019241580 -0.000879354 -0.007646000 0.000515843 0.013098463 0.015334270 -0.000780353 -0.003708845 0.004040571 -0.037672730 0.009338352 0.014626712 0.000593849 0.007552723 0.007006452 0.010077456 0.008825869 0.006488805 0.016916158 0.000471506 -0.009903512 -0.009357414 0.000087282 -0.007398227 -0.003619557 0.001981903 0.005715618 0.006292083 -0.001335427 -0.004469671 -0.006266674 -0.002150289 -0.003860649 -0.005666901 0.004304727 0.004461975 0.005103538 0.005495418 0.002135747 -0.005837397 -0.003074954 -0.002783398 -0.000003287 0.006370387 -0.001319569 0.005435562 -0.002096900 -0.003465593 0.000228448 -0.004385931 -0.004483073 -0.006835347 -0.000985642 0.000986767 0.000927338 -0.004800227 0.006029589 -0.005853361 -0.004465782 -0.003029307 0.005290724 -0.003229397 -0.003691885 0.000735033 0.004169325 0.004995861 0.006509935 0.001317878 0.000908077 -0.002651793 0.004111268 -0.005079638 0.000799114 -0.004687935 -0.011970278 -0.001089233 -0.001183926 0.005370441 0.009843045 0.015083215 -0.000216394 0.043003702 0.010533117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.206203442645 -786.206226236634 -0.000022793988 -786.206225816443 0.000000420190 -786.206226409781 -0.000000593337 -786.206226447054 -0.000000037274 -786.206226460495 -0.000000013441 -786.206226461232 -0.000000000738 -786.206226461255 -0.000000000023 -786.206226461237 0.000000000018 -786.206226461 9 7.823203851016e+02 -4.200970628712e+03 1.449164731249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 -18.817894 -18.771694 -18.759008 -14.042775 -10.061317 -9.993035 -9.971832 -9.911663 -9.908532 -9.906454 -9.901926 -9.899714 -9.898824 -9.882852 -9.880691 -9.878120 -9.872800 -1.021377 -0.950723 -0.942628 -0.858480 -0.780950 -0.730406 -0.691299 -0.682157 -0.658115 -0.644106 -0.599997 -0.584623 -0.562448 -0.546234 -0.521751 -0.506754 -0.493006 -0.478603 -0.449511 -0.443644 -0.418611 -0.412317 -0.410566 -0.399726 -0.385674 -0.383495 -0.378498 -0.371055 -0.360584 -0.341654 -0.338183 -0.337520 -0.329921 -0.322624 -0.317221 -0.303262 -0.298725 -0.287739 -0.284776 -0.271332 -0.270580 -0.268277 -0.247830 -0.238560 -0.235739 -0.219209 -0.206219 -0.042401 -0.036865 -0.010753 0.029841 0.052596 0.064303 0.091710 0.097913 0.099844 0.106054 0.108321 0.111524 0.126327 0.133366 0.136279 0.140914 0.146872 0.149341 0.152813 0.162524 0.170523 0.174388 0.180666 0.182753 0.185643 0.187769 0.194132 0.201045 0.211399 0.218216 0.229212 0.237827 0.244817 0.248559 0.249637 0.253660 0.259409 0.265689 0.272825 0.276157 0.285228 0.289852 0.299800 0.308309 0.314157 0.319981 0.325694 0.333316 0.337789 0.350098 0.361889 0.365125 0.371872 0.376148 0.388501 0.398622 0.404188 0.413535 0.420282 0.423938 0.439186 0.446219 0.457118 0.462153 0.469525 0.482246 0.490576 0.508506 0.520559 0.536020 0.540861 0.553378 0.568784 0.580958 0.588621 0.605583 0.619774 0.644155 0.646489 0.668685 0.675980 0.703167 0.709897 0.733181 0.758322 0.760525 0.782883 0.815321 0.815951 0.838072 0.852683 0.873317 0.889708 0.907582 0.928633 0.939600 0.946863 0.960289 0.972275 0.991393 1.008189 1.038790 1.040901 1.055821 1.059007 1.068038 1.083481 1.094615 1.100732 1.127167 1.144336 1.151984 1.158254 1.185579 1.204569 1.227695 1.236449 1.253697 1.290748 1.327007 1.361059 1.420000 1.439297 1.484975 1.620196 1.703267 1.717094 22.314241 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0.07481 0.11253 1.17427 0.81429 0.72504 0.70573 0.92256 0.92163 0.85528 0.22419 0.24380 0.13605 1.17429 0.81393 0.74413 0.58613 0.90537 0.88932 0.84901 0.05066 0.24111 0.25099 1.17438 0.81405 0.75006 0.56276 0.93192 0.85809 0.82748 0.22059 0.15571 0.19013 1.17426 0.81436 0.72473 0.68700 0.91693 0.86707 0.91500 0.23181 0.13763 0.22512 1.17447 0.81393 0.77313 0.32793 0.73691 0.90595 0.88037 -0.03304 -0.00264 0.07732 1.17441 0.81414 0.75551 0.51682 0.91151 0.86736 0.82613 -0.05585 0.17888 0.20534 1.17434 0.81409 0.74817 0.56947 0.93627 0.85948 0.83349 0.11395 0.17426 0.20327 1.17454 0.81434 0.80249 0.13337 0.85951 0.80337 0.79611 0.04676 0.11753 0.13792 1.17444 0.81435 0.75128 0.60559 0.91276 0.79394 0.85931 0.17667 0.10831 0.12495 0.51723 0.28561 0.51369 0.28415 0.51352 0.29736 0.51395 0.29957 0.51346 0.26860 0.51110 0.27731 0.51088 0.26540 0.51084 0.26583 0.50634 0.19130 0.51624 0.24702 0.51141 0.27425 0.51091 0.28365 0.51044 0.27461 0.51607 0.25720 0.51247 0.23522 0.49003 0.17985 0.51498 0.27468 0.51040 0.22419 0.49005 0.17404 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 O O O N 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 -0.337292 -0.256770 -0.414775 -0.381518 -0.219322 -0.373831 0.581886 -0.354762 -0.722831 -0.504962 -0.485155 -0.693926 0.345671 -0.194260 -0.426782 0.314062 -0.321590 0.197157 0.202153 0.189119 0.186488 0.217943 0.211586 0.223718 0.223332 0.302359 0.236739 0.214342 0.205437 0.214951 0.226738 0.252310 0.330122 0.210340 0.265417 0.335905 0.00000 7.13989193e-01 1.12422348e+00 5.21673485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8148 2.8575 1.3260 3.6355 -74.1379 -108.6437 -102.5780 9.5804 4.0035 0.9139 20.9820 -13.5239 -7.4581 9.5804 4.0035 0.9139 167.7623 62.1296 25.5915 -18.2188 54.5451 23.5345 21.4181 14.3925 28.1803 -15.2805 -4227.8921 -1831.3127 -873.4061 118.1942 341.4289 44.9720 -24.8067 229.1867 -58.2997 -1282.3272 -954.0310 -412.5040 -58.3932 108.0313 -22.4569 0 -786.2062265 4.644E-9 3.179E-5 15.5996036,-10.0546624,-5.5449412,7.1228085,2.976521,0.6794675 C01 [X(C13H19N1O3)] 0.7139892 1.1242235 0.5216735 @ -0.000007679 -0.000014320 -0.000042512 -0.000020771 0.000034496 0.000024364 0.000026004 -0.000034103 0.000017621 0.000055649 -0.000073979 -0.000027187 0.000000646 0.000048590 -0.000058847 0.000026720 0.000005762 0.000006816 -0.000039942 -0.000025692 0.000096204 -0.000009446 -0.000076887 0.000025958 -0.000016066 0.000008406 0.000038933 0.000099643 0.000039090 -0.000081598 -0.000019714 0.000012504 -0.000009501 0.000008791 0.000017137 0.000015270 -0.000077967 -0.000104032 0.000020595 0.000043394 -0.000005403 -0.000018456 -0.000014315 0.000049959 0.000039510 -0.000047784 0.000082659 0.000050805 0.000019503 0.000052286 0.000025452 -0.000014163 0.000002992 -0.000013775 -0.000023675 0.000000070 -0.000013271 0.000009649 -0.000006650 0.000010603 -0.000003626 0.000008776 0.000005762 -0.000002721 0.000001975 -0.000012650 -0.000006483 -0.000006877 0.000013903 0.000000391 -0.000003626 0.000005167 0.000021999 -0.000007636 -0.000001631 0.000021348 -0.000017190 0.000009886 0.000003413 -0.000001960 -0.000026609 -0.000003987 0.000007875 -0.000005870 0.000005096 -0.000008595 -0.000005459 -0.000001166 0.000010654 -0.000018380 0.000005753 -0.000006272 0.000014537 0.000000267 -0.000000453 -0.000011579 -0.000025825 0.000008325 -0.000017786 -0.000000835 -0.000014731 -0.000024203 0.000005559 0.000011612 -0.000019511 -0.000017656 0.000005239 -0.000012563 218.1439999999999 AuxInfo=1/0/N:12,9,8,14,6,11,15,10,17,5,7,13,16,4,3,2,1/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s7;s8;s1s10;s11;s13s14;s1s2s4;s3s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s4;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036984 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:12,9,8,14,6,11,15,10,17,5,7,13,16,4,3,2,1/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s7;s8;s1s10;s11;s13s14;s1s2s4;s3s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s4;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32073.inp" -scrdir="/scratch/" chk=000036984-Freq.chk nprocshared=8 mem=31GB #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 000036984 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 16 16 16 14 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 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 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 (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| 0.000373 0.000080 0.075870 0.028597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.2792648820 208 484 208 64 64 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 0 218.1439999999999 AuxInfo=1/0/N:12,9,8,14,6,11,15,10,17,5,7,13,16,4,3,2,1/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s7;s8;s1s10;s11;s13s14;s1s2s4;s3s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s4;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389184 0.000000 4.394441 3.591872 0.000000 2.250647 2.351125 2.458110 0.000000 5.079967 4.971039 8.362405 6.848471 0.000000 5.482243 4.929838 8.068546 6.981665 1.555833 0.000000 3.793110 4.287887 7.527232 5.788134 1.531877 2.570104 0.000000 5.847472 5.629663 8.358912 7.429651 2.602675 1.545132 3.141223 0.000000 5.512293 5.053471 8.622900 7.042859 1.553048 2.557271 2.538874 3.956170 0.000000 2.523179 2.915882 6.139806 4.388373 2.557508 3.127980 1.420810 3.751008 3.161949 0.000000 4.227152 5.333992 8.324045 6.425675 2.563517 3.687161 1.416013 3.857996 3.580874 2.447199 0.000000 6.725781 6.160031 8.478451 7.988688 3.973693 2.569242 4.561685 1.544173 5.121583 4.899761 5.353419 0.000000 1.430490 2.988596 5.645629 3.631499 3.848523 4.452168 2.443002 4.809967 4.448431 1.410520 2.802062 5.909301 0.000000 3.677936 5.367116 7.955205 5.925144 3.866738 4.870709 2.459979 4.906050 4.764261 2.832099 1.414666 6.298546 2.427574 0.000000 2.370975 4.368652 6.674795 4.586819 4.380970 5.193250 2.849204 5.321769 5.129721 2.466706 2.449293 6.552864 1.413217 1.408582 0.000000 1.416675 1.250292 3.306019 1.386682 5.469149 5.617532 4.465123 6.138311 5.695404 3.049148 5.229902 6.786758 2.520579 4.933339 3.721632 0.000000 3.643987 2.901769 1.465625 1.456425 7.811956 7.760899 6.924565 8.258729 7.891872 5.503915 7.708044 8.611518 4.957317 7.316318 6.007380 2.483956 0.000000 5.918722 6.038032 9.380997 7.817756 1.110108 2.164087 2.143552 2.785931 2.166663 3.444043 2.594556 4.221323 4.586176 4.007220 4.831321 6.453504 8.843790 0.000000 4.940885 4.018272 7.103197 6.173183 2.191085 1.109332 2.821300 2.180253 2.829669 2.839107 4.127434 2.794612 4.146021 5.119691 5.138971 4.837843 6.827331 3.086085 0.000000 6.494136 5.716622 8.871491 7.885612 2.175636 1.109796 3.507084 2.178526 2.703084 4.121857 4.575984 2.794026 5.489672 5.846824 6.240419 6.524957 8.567513 2.515718 1.774322 0.000000 6.593946 6.593157 9.389301 8.335533 2.826948 2.178723 3.482695 1.109754 4.215697 4.406230 3.882252 2.182860 5.422728 5.022648 5.703690 7.033197 9.244802 2.553022 3.094355 2.531027 0.000000 5.070976 5.191979 7.740990 6.739105 2.840036 2.179930 2.790340 1.107549 4.300986 3.238431 3.339256 2.180807 4.056054 4.150488 4.469547 5.505011 7.661369 3.116566 2.537594 3.093367 1.774908 0.000000 6.557353 5.887833 9.423848 7.992302 2.200576 2.788639 3.501505 4.202680 1.106080 4.185127 4.483817 5.194715 5.515310 5.753628 6.198448 6.644966 8.745703 2.506052 3.177729 2.470479 4.349284 4.789981 0.000000 5.652361 5.509475 9.086715 7.279861 2.208448 3.527221 2.777107 4.792307 1.105053 3.475447 3.483171 6.078867 4.550996 4.567762 5.027903 5.988781 8.221597 2.523496 3.845240 3.728126 4.920885 5.012834 1.792565 0.000000 5.020253 4.205276 7.777335 6.282095 2.205141 2.832117 2.830104 4.309635 1.105806 2.922366 4.067158 5.307099 4.188828 5.058455 5.119806 4.969483 7.011973 3.097773 2.654535 3.057989 4.809962 4.567761 1.787889 1.785803 0.000000 2.788457 2.207674 5.647104 4.152792 2.774232 2.969002 2.191208 3.823340 3.083871 1.091283 3.443941 4.730663 2.170784 3.923215 3.448203 2.767443 5.040511 3.831095 2.330659 3.848170 4.648972 3.499859 3.994856 3.619013 2.518440 0.000000 5.322933 6.353867 9.391621 7.520694 2.762545 3.929411 2.175615 3.990965 3.793483 3.439846 1.096408 5.520829 3.898467 2.179032 3.440142 6.312375 8.793418 2.327790 4.610646 4.650463 3.706022 3.653025 4.512877 3.615386 4.521490 4.352037 0.000000 7.232141 6.886700 8.918998 8.520525 4.798525 3.533979 5.218607 2.203726 6.072366 5.584776 5.798280 1.105624 6.432591 6.627952 6.924007 7.389073 9.169237 4.910979 3.812647 3.810620 2.530612 2.528583 6.180738 6.968857 6.313794 5.539592 5.903226 0.000000 7.594477 6.830776 9.259688 8.809424 4.288935 2.835723 5.176481 2.200617 5.234044 5.614234 6.023710 1.106751 6.748564 7.100508 7.430379 7.577171 9.363892 4.442977 3.154268 2.606106 2.551592 3.108693 5.070475 6.234353 5.469362 5.356110 6.077567 1.787772 0.000000 6.304925 5.479806 7.571739 7.304789 4.293500 2.834250 4.730467 2.196371 5.300209 4.742933 5.680811 1.106368 5.696894 6.502848 6.519533 6.172832 7.793125 4.786594 2.605569 3.157444 3.107805 2.543921 5.453179 6.303722 5.253828 4.386273 6.039118 1.787056 1.786098 0.000000 4.539696 6.400730 8.803502 6.749512 4.743263 5.779849 3.451035 5.676755 5.648540 3.927594 2.181078 7.072234 3.422001 1.095496 2.169113 5.870983 8.175339 4.687366 6.125850 6.717480 5.635650 4.911707 6.589838 5.344137 6.039910 5.018704 2.510509 7.289840 7.874616 7.364200 0.000000 2.535229 4.839501 6.620188 4.505185 5.474535 6.248884 3.942814 6.300779 6.182298 3.447258 3.452109 7.461910 2.170880 2.192762 1.093907 3.950273 5.957396 5.908624 6.139172 7.309598 6.687441 5.380790 7.262622 6.028234 6.116935 4.334973 4.359149 7.756316 8.388166 7.376471 2.526244 0.000000 2.301396 3.220481 3.006858 1.021153 7.288591 7.538517 6.077463 7.883008 7.568615 4.747078 6.502196 8.525575 3.725580 5.789833 4.391484 2.060635 2.167737 8.183575 6.823448 8.502489 8.721794 7.094831 8.574290 7.707240 6.898707 4.729787 7.593587 8.978577 9.407111 7.909298 6.487838 4.071858 0.000000 4.309606 3.845420 2.130585 2.087379 8.696569 8.752344 7.754462 9.289668 8.692491 6.341607 8.458657 9.695645 5.679764 7.962242 6.611499 3.313744 1.107844 9.716310 7.839087 9.558012 10.251740 8.672808 9.567463 8.926445 7.801194 5.942210 9.549960 10.253744 10.448122 8.892544 8.757192 6.429501 2.426215 0.000000 3.943343 2.518921 2.035047 2.081986 7.470526 7.362335 6.766371 8.014061 7.394752 5.365448 7.708620 8.323295 5.086893 7.505899 6.290286 2.585901 1.099105 8.545877 6.370954 8.067352 9.025941 7.550254 8.167416 7.778707 6.435210 4.719250 8.765439 8.982205 8.974288 7.477991 8.444726 6.412395 2.998165 1.814297 0.000000 4.600243 4.276811 0.991211 2.730933 8.893692 8.641523 7.941365 8.807076 9.258086 6.574515 8.602802 8.948026 5.904824 8.091433 6.771669 3.750046 2.031481 9.867606 7.732228 9.505865 9.803383 8.095293 10.107205 9.679791 8.471080 6.218710 9.674229 9.293559 9.796882 8.075302 8.854214 6.571110 2.947371 2.390842 2.877571 0.000000 C13H19NO3 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 0 218.1439999999999 AuxInfo=1/0/N:12,9,8,14,6,11,15,10,17,5,7,13,16,4,3,2,1/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s7;s8;s1s10;s11;s13s14;s1s2s4;s3s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s4;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5953287 0.2259523 0.1932073 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= 9870 NPrTT= 49869 LenC2= 8715 LenP2D= 27917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.785432963121 -785.673923628730 0.111509334391 -786.037929515105 -0.364005886374 -785.971807471516 0.066122043589 -786.156038845934 -0.184231374419 -786.204368404206 -0.048329558271 -786.205631651037 -0.001263246831 -786.205837257931 -0.000205606894 -786.205842985938 -0.000005728007 -786.206146685649 -0.000303699711 -786.206146301330 0.000000384319 -786.206147187071 -0.000000885741 -786.206147268232 -0.000000081161 -786.206147327307 -0.000000059075 -786.206147330874 -0.000000003567 -786.206147330971 -0.000000000097 -786.206147330998 -0.000000000027 -786.206147331027 -0.000000000029 -786.206147331 18 7.823208595117e+02 -4.200971302246e+03 1.449165030521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953950. IVT= 151674 IEndB= 151674 NGot= 4160749568 MDV= 3924360179 LenX= 3924360179 LenY= 3924316474 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= 21736 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812862. 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= 21736 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= 9.22D-15 1.00D-09 XBig12= 2.98D+02 1.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 9.18D+01 3.16D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 2.71D-01 5.56D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 1.18D-04 1.09D-03. 60 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.32D-08 1.14D-05. 6 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 8.91D-13 9.48D-08. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 6.12D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.658 6.007 156.832 7.586 -20.301 123.776 330.881 7.589 276.363 20.244 -67.330 202.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1602.700S Thu May 4 18:18:17 2017 -18.81789 -18.77168 -18.75900 -14.04278 -10.06132 -9.99303 -9.97182 -9.91166 -9.90853 -9.90645 -9.90191 -9.89971 -9.89882 -9.88284 -9.88068 -9.87811 -9.87280 -1.02138 -0.95072 -0.94262 -0.85848 -0.78095 -0.73040 -0.69130 -0.68215 -0.65811 -0.64411 -0.59999 -0.58462 -0.56245 -0.54623 -0.52175 -0.50675 -0.49300 -0.47860 -0.44951 -0.44364 -0.41861 -0.41231 -0.41056 -0.39972 -0.38567 -0.38349 -0.37850 -0.37105 -0.36058 -0.34165 -0.33818 -0.33752 -0.32992 -0.32262 -0.31722 -0.30326 -0.29872 -0.28774 -0.28477 -0.27133 -0.27058 -0.26828 -0.24783 -0.23856 -0.23574 -0.21921 -0.20622 -0.04240 -0.03686 -0.01075 0.02984 0.05260 0.06430 0.09172 0.09792 0.09985 0.10606 0.10833 0.11153 0.12634 0.13338 0.13628 0.14092 0.14688 0.14935 0.15282 0.16253 0.17052 0.17439 0.18067 0.18275 0.18565 0.18777 0.19412 0.20105 0.21141 0.21826 0.22921 0.23782 0.24481 0.24856 0.24961 0.25365 0.25942 0.26570 0.27283 0.27616 0.28524 0.28990 0.29983 0.30830 0.31418 0.32000 0.32569 0.33333 0.33779 0.35009 0.36190 0.36511 0.37185 0.37614 0.38851 0.39865 0.40420 0.41353 0.42035 0.42395 0.43919 0.44619 0.45713 0.46215 0.46954 0.48227 0.49061 0.50854 0.52057 0.53602 0.54087 0.55342 0.56882 0.58098 0.58864 0.60558 0.61978 0.64416 0.64650 0.66867 0.67601 0.70317 0.70991 0.73321 0.75834 0.76054 0.78291 0.81533 0.81595 0.83806 0.85270 0.87332 0.88971 0.90758 0.92863 0.93960 0.94684 0.96029 0.97228 0.99139 1.00821 1.03880 1.04090 1.05583 1.05900 1.06805 1.08349 1.09461 1.10073 1.12717 1.14434 1.15200 1.15827 1.18561 1.20460 1.22769 1.23646 1.25370 1.29075 1.32701 1.36104 1.42001 1.43931 1.48498 1.62018 1.70327 1.71705 22.31425 22.35919 22.47552 22.52498 22.55180 22.57396 22.62117 22.64378 22.66548 22.68107 22.70064 22.71468 22.79228 31.46368 41.45851 41.51623 41.52442 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 O O O N 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 -0.337309 -0.256741 -0.414801 -0.381472 -0.218877 -0.373919 0.581976 -0.354731 -0.722927 -0.504992 -0.485268 -0.693927 0.345814 -0.194223 -0.426777 0.313878 -0.321459 0.197066 0.202137 0.189083 0.186474 0.217917 0.211572 0.223690 0.223324 0.302261 0.236735 0.214345 0.205437 0.214931 0.226731 0.252334 0.330125 0.210321 0.265370 0.335904 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 O O O N C C C C C C C C C C C C C -0.337309 -0.256741 -0.078897 -0.051347 -0.021811 0.017301 0.581976 0.049661 -0.064342 -0.202731 -0.248532 -0.059214 0.345814 0.032508 -0.174443 0.313878 0.154232 0.00000 -6.48218646e-01 1.19606087e+00 -4.41903668e-01 2.02658007e+02 6.00748657e+00 1.56831801e+02 7.58587904e+00 -2.03010810e+01 1.23775901e+02 -5.7719 -4.2727 -0.0008 -0.0007 -0.0006 2.5474 15.4222 18.6902 43.0826 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 14.2662 18.5714 43.0744 52.3315 70.8788 72.0724 98.8562 107.6057 144.1166 166.6707 174.9314 229.7121 230.7463 242.2584 260.8041 280.0511 291.4402 307.8312 328.7960 350.6154 408.7551 461.1249 478.5296 491.3567 554.3482 598.2800 614.1113 619.6961 666.7104 696.3187 706.2190 713.4561 743.0958 799.5097 834.5507 863.2915 874.4429 902.8688 907.4352 927.3226 929.3898 940.5833 975.6462 987.1806 993.7905 1024.4467 1032.7032 1062.1525 1077.2372 1083.8954 1092.1368 1117.8274 1141.2061 1154.1003 1169.7528 1173.1825 1221.7050 1224.8857 1236.9993 1265.3077 1287.3166 1295.3001 1310.2610 1325.3330 1341.4633 1348.7260 1384.0096 1386.3748 1389.4989 1405.2481 1436.8183 1444.4326 1461.8528 1468.6737 1472.8328 1474.5367 1476.4977 1479.3397 1484.6691 1486.6616 1599.0521 1604.5568 1684.3885 2961.6404 2966.8319 2971.0458 2972.1754 2974.4339 2997.8330 3008.4716 3033.6223 3068.1280 3070.7085 3071.2361 3076.7449 3124.2470 3128.5552 3146.2775 3170.9440 3191.0083 3557.4367 3563.2921 4.7756 4.4239 5.3917 3.3855 2.1178 3.7258 4.7576 3.6872 2.5713 2.9037 2.6356 1.1466 1.0840 4.9020 1.9053 3.1698 3.9753 2.8776 2.0463 4.9940 3.5300 3.1728 3.0906 4.2230 2.8582 1.4589 4.4463 3.2940 6.9384 10.1687 2.1554 3.2599 1.2082 1.5466 3.0042 1.3876 1.8971 1.4143 2.8246 2.1052 2.5169 2.0712 1.3406 5.8391 1.4665 2.0263 1.6437 2.6487 2.1444 2.2667 1.8203 2.1351 2.1870 2.6137 1.9726 1.1665 1.6449 1.4456 1.8890 1.2690 1.2003 1.3193 1.3501 1.1830 1.5553 1.5504 1.9978 1.3361 1.7772 1.1284 2.4978 1.0853 1.0766 1.7690 1.0563 1.0872 1.0459 1.2267 1.5931 1.1362 6.1043 6.8994 9.3179 1.0605 1.0763 1.0392 1.0631 1.0359 1.0680 1.0970 1.1024 1.1004 1.0996 1.0999 1.1000 1.0874 1.0979 1.0928 1.0975 1.0918 1.0665 1.0775 0.0006 0.0009 0.0059 0.0055 0.0063 0.0114 0.0274 0.0252 0.0315 0.0475 0.0475 0.0356 0.0340 0.1695 0.0764 0.1465 0.1989 0.1607 0.1303 0.3617 0.3475 0.3975 0.4170 0.6007 0.5175 0.3077 0.9880 0.7453 1.8171 2.9049 0.6334 0.9776 0.3931 0.5825 1.2328 0.6093 0.8547 0.6792 1.3703 1.0666 1.2809 1.0796 0.7519 3.3527 0.8533 1.2529 1.0328 1.7606 1.4662 1.5690 1.2793 1.5719 1.6781 2.0511 1.5903 0.9460 1.4465 1.2779 1.7030 1.1970 1.1719 1.3041 1.3656 1.2243 1.6490 1.6617 2.2547 1.5130 2.0217 1.3129 3.0382 1.3341 1.3556 2.2482 1.3500 1.3927 1.3434 1.5817 2.0690 1.4795 9.1963 10.4658 15.5758 5.4806 5.5819 5.4047 5.5332 5.4000 5.6549 5.8497 5.9774 6.1032 6.1087 6.1126 6.1352 6.2537 6.3317 6.3737 6.5017 6.5500 7.9519 8.0607 5.8636 3.4758 0.9064 0.1898 0.5355 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