Gaussian 09 GINC-KIMIK2072 CBGUSER 000129261 EM64L-G09RevD.01 5-Jul-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,5,4,15,14,7,6,13,11,16,10,17,12,9,8,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OO1NCCCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s12;s14;s3s15;s2s3;s17;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s15;s16;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9096.inp" -scrdir="/scratch/" chk=000129261.chk nprocshared=4 mem=3GB #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 000129261 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 3 37 17 16 17 5 6 19 20 7 21 22 8 23 24 9 25 26 9 10 11 12 27 13 28 13 14 29 15 30 16 31 32 33 18 34 35 36 1.3955 0.9724 1.2318 1.459 1.36 1.5232 1.5275 1.0974 1.0958 1.5275 1.0975 1.0957 1.5084 1.0967 1.0973 1.5084 1.0966 1.0973 1.4072 1.4031 1.403 1.3944 1.0888 1.3945 1.0875 1.3917 1.4545 1.0861 1.353 1.0881 1.5001 1.0865 1.0961 1.0959 1.5085 1.0938 1.0937 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 16 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 12 12 15 14 14 16 3 3 3 15 15 32 2 2 3 17 17 17 34 34 35 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 37 16 17 17 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 10 10 8 11 11 12 27 27 13 28 28 13 14 14 12 29 29 15 30 30 16 31 31 15 32 33 32 33 33 3 18 18 34 35 36 35 36 36 100.6466 112.1511 123.9207 123.9282 110.4361 109.5567 110.2022 109.9221 109.6076 107.0548 110.4779 109.5273 110.2168 109.8955 109.6204 107.0395 113.2082 108.6807 109.2857 109.9103 108.0269 107.5775 113.3068 108.6981 109.2279 109.8959 107.9871 107.5677 121.4935 119.0445 119.4036 121.5188 119.0429 119.3812 120.6237 119.1673 120.209 120.6417 120.1793 119.1785 119.9723 119.9864 120.0413 119.957 117.4135 122.6179 125.8753 115.8469 118.2751 123.8704 120.94 115.1556 111.5253 108.5332 108.7408 107.9647 112.246 107.693 124.5358 120.3909 115.0721 109.7104 109.9564 109.9148 108.7121 108.7795 109.7415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 1 1 1 17 17 17 1 1 16 16 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 6 6 10 10 6 6 9 9 7 7 8 8 8 8 27 27 9 9 28 28 10 10 14 14 10 10 13 13 12 12 30 30 14 14 14 31 31 31 2 2 2 3 3 3 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 3 3 16 16 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 16 17 15 32 33 15 32 33 2 18 2 18 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 27 12 27 13 28 13 28 13 14 13 14 12 29 12 29 11 29 11 29 15 30 15 30 16 31 16 31 3 32 33 3 32 33 34 35 36 34 35 36 -86.1746 93.8141 -90.0071 151.1824 34.2959 90.0042 -28.8063 -145.6928 179.9967 -0.4247 -0.0159 179.5627 62.3804 -58.8093 -176.3212 -58.8348 179.9755 62.4636 -176.3743 62.436 -55.0759 -47.3865 -169.8055 73.062 73.6115 -48.8076 -165.9401 -168.9842 68.5968 -48.5358 -46.9002 -169.3799 73.5218 74.0707 -48.409 -165.5074 -168.5516 68.9687 -48.1296 18.6256 -164.1716 140.3577 -42.4395 -102.5356 74.6672 18.1284 -164.6378 139.9408 -42.8255 -102.995 74.2387 -3.8159 178.9596 178.9912 1.7666 -178.5341 1.3931 -1.2719 178.6553 -178.5519 1.1834 -1.2581 178.4772 0.2355 -179.7001 -179.6909 0.3734 0.222 179.0125 -179.5159 -0.7254 0.2962 -178.4291 -179.7683 1.5065 -160.0762 19.3114 19.9882 -160.6242 179.1981 1.4242 -0.176 -177.9499 120.3903 -120.4606 -1.9182 -61.7191 57.43 175.9724 -1.1534 -120.6675 118.4178 179.249 59.735 -61.1797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 8916 LenP2D= 28596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.10D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00535 0.00582 0.00703 0.00736 0.00963 0.01140 0.01299 0.01361 0.01429 0.01597 0.01607 0.01925 0.02051 0.02096 0.02103 0.02107 0.02153 0.02168 0.02173 0.02703 0.02758 0.03114 0.03761 0.04092 0.04373 0.04981 0.05016 0.05316 0.05805 0.06061 0.06557 0.07162 0.07263 0.07395 0.07966 0.07968 0.09343 0.09507 0.09536 0.10386 0.11565 0.12168 0.13294 0.15397 0.15983 0.16001 0.16001 0.16011 0.16102 0.16293 0.16407 0.18406 0.19004 0.19616 0.21624 0.22086 0.22347 0.22440 0.23058 0.23618 0.24010 0.24253 0.24724 0.25090 0.25275 0.26561 0.28766 0.28803 0.29087 0.30930 0.31375 0.31963 0.32631 0.33953 0.33965 0.33983 0.34010 0.34057 0.34065 0.34136 0.34154 0.34166 0.34306 0.34375 0.34527 0.34604 0.34949 0.35085 0.35147 0.35259 0.35875 0.37824 0.38675 0.40338 0.41589 0.44544 0.45078 0.46474 0.46660 0.48191 0.52418 0.54400 0.56421 0.83136 RFO step: Lambda=-2.31267242D-07. 1 2 3 0.00167551 0.00000250 0.00000000 0.00000216 0.00000007 0.00000007 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 2.76043 1.88437 2.39601 2.80823 2.65417 2.91909 2.91974 2.09522 2.09094 2.91901 2.09512 2.09086 2.88784 2.09258 2.09868 2.88448 2.09264 2.09918 2.68856 2.67558 2.68469 2.68263 2.07744 2.65378 2.07451 2.69224 2.78917 2.07000 2.57490 2.08216 2.85635 2.07546 2.09008 2.08921 2.87383 2.07853 2.08468 2.08788 1.82747 1.99984 2.03606 2.13619 1.92409 1.90521 1.93151 1.91759 1.91568 1.86897 1.92433 1.90429 1.93159 1.91714 1.91649 1.86919 1.97467 1.92657 1.89728 1.91315 1.89686 1.85087 1.97533 1.92666 1.89896 1.91215 1.89709 1.84908 2.11813 2.08755 2.07730 2.12491 2.08838 2.06974 2.14096 2.07115 2.07107 2.12770 2.07227 2.08321 2.05214 2.07949 2.15155 2.09850 2.08595 2.09873 2.22303 2.00880 2.05133 2.15515 2.11519 2.01276 1.98215 1.81824 1.89300 1.93145 1.93727 1.89652 2.09075 2.16372 2.02813 1.88664 1.93403 1.94353 1.92248 1.90593 1.87136 -1.68179 1.93572 -1.10321 3.07713 1.05930 1.53212 -0.57073 -2.58856 2.89580 -0.28108 0.27022 -2.90667 1.10058 -1.00631 -3.05877 -1.00731 -3.11420 1.11653 -3.06000 1.11630 -0.93616 -0.83171 -2.98279 1.27715 1.26875 -0.88234 -2.90558 -2.96368 1.16842 -0.85482 -0.82122 -2.97155 1.28953 1.27795 -0.87238 -2.89448 -2.95399 1.17886 -0.84324 0.31467 -2.84870 2.47314 -0.69022 -1.79443 1.32539 0.30476 -2.85599 2.46307 -0.69768 -1.80706 1.31537 -0.04655 3.11400 3.11669 -0.00594 -3.11395 0.02596 0.00639 -3.13690 -3.12143 0.02220 0.00161 -3.13794 -0.00220 3.14065 3.14109 0.00075 0.00260 -3.13995 -3.14104 -0.00041 -0.00231 3.14025 3.13797 -0.00266 -3.10842 0.02723 0.03450 -3.11303 3.11901 -0.00833 -0.01651 3.13933 2.09228 -2.15321 -0.04597 -1.06280 0.97490 3.08214 -0.02934 -2.13754 2.06425 -3.13400 1.04098 -1.04041 0.00002 -0.00003 0.00025 -0.00008 -0.00022 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00010 -0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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0.00241 0.00268 -0.00002 -0.00009 0.00006 -0.00008 -0.00033 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00002 -0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00009 -0.00004 0.00005 -0.00002 0.00005 -0.00004 0.00001 -0.00005 0.00001 0.00000 0.00005 -0.00003 -0.00016 -0.00002 0.00005 0.00018 -0.00003 -0.00004 0.00003 0.00001 0.00005 -0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00007 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00003 -0.00009 0.00006 0.00013 0.00001 -0.00014 0.00005 0.00001 -0.00007 0.00003 0.00012 0.00019 -0.00019 -0.00006 -0.00006 -0.00003 -0.00019 0.00021 0.00015 -0.00001 0.00028 -0.00032 0.00005 -0.00014 0.00059 0.00012 -0.00022 -0.00008 -0.00015 0.00023 0.00038 0.00031 0.00022 0.00017 -0.00023 -0.00027 0.00003 0.00008 0.00010 0.00006 0.00011 0.00013 0.00009 0.00014 0.00016 -0.00003 -0.00001 -0.00002 -0.00010 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00004 -0.00004 -0.00003 -0.00012 -0.00012 -0.00011 -0.00008 -0.00008 -0.00007 0.00003 -0.00015 0.00000 -0.00019 0.00002 -0.00017 0.00005 0.00000 0.00002 -0.00002 0.00006 0.00001 -0.00003 0.00002 0.00015 0.00020 -0.00004 0.00002 -0.00022 -0.00015 -0.00008 0.00000 -0.00012 -0.00005 0.00014 0.00009 0.00008 0.00003 0.00005 0.00014 -0.00003 0.00006 -0.00006 -0.00015 -0.00001 -0.00010 -0.00017 -0.00026 -0.00022 -0.00031 -0.00013 0.00002 -0.00004 0.00011 0.00013 0.00016 -0.00009 -0.00001 0.00002 -0.00023 0.00217 0.00248 0.00249 0.00221 0.00252 0.00253 0.00008 0.00002 0.00039 -0.00032 -0.00036 0.00012 -0.00007 -0.00001 -0.00003 -0.00008 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00008 0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00014 0.00001 0.00013 -0.00001 -0.00002 0.00005 -0.00004 0.00009 -0.00005 -0.00002 -0.00001 -0.00041 -0.00004 0.00014 -0.00004 -0.00022 0.00000 -0.00026 0.00011 -0.00014 -0.00008 0.00007 0.00004 0.00011 0.00000 -0.00015 -0.00010 0.00005 0.00003 0.00014 0.00003 -0.00002 0.00012 -0.00003 -0.00001 0.00006 -0.00012 -0.00004 0.00010 -0.00004 0.00001 0.00010 -0.00014 -0.00005 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00008 0.00003 -0.00013 0.00010 -0.00008 0.00000 0.00008 0.00002 0.00019 -0.00021 0.00002 -0.00003 0.00001 -0.00005 0.00003 0.00002 0.00008 -0.00001 0.00013 -0.00014 -0.00014 0.00010 -0.00009 -0.00012 0.00022 0.00022 -0.00023 0.00054 -0.00042 0.00027 -0.00038 0.00057 0.00085 0.00031 0.00045 0.00028 -0.00010 0.00004 -0.00012 -0.00086 -0.00073 -0.00051 -0.00039 0.00037 0.00049 0.00048 0.00046 0.00058 0.00057 0.00047 0.00058 0.00058 -0.00023 -0.00029 -0.00020 -0.00040 -0.00046 -0.00036 -0.00030 -0.00036 -0.00026 -0.00024 -0.00031 -0.00016 -0.00044 -0.00051 -0.00036 -0.00030 -0.00037 -0.00023 -0.00004 -0.00006 0.00009 0.00007 -0.00003 -0.00005 -0.00003 0.00012 0.00008 0.00023 -0.00002 0.00013 0.00022 0.00007 0.00023 0.00008 -0.00012 0.00002 -0.00014 0.00000 -0.00020 -0.00008 -0.00005 0.00007 0.00015 0.00006 0.00001 -0.00008 0.00007 0.00026 -0.00005 0.00014 -0.00011 -0.00030 -0.00002 -0.00021 -0.00256 -0.00246 -0.00265 -0.00255 -0.00040 -0.00013 -0.00050 -0.00024 0.00152 0.00146 0.00140 0.00127 0.00121 0.00115 0.00454 0.00506 0.00534 0.00441 0.00493 0.00521 2.76052 1.88439 2.39640 2.80791 2.65381 2.91921 2.91967 2.09521 2.09091 2.91893 2.09511 2.09082 2.88780 2.09259 2.09870 2.88440 2.09265 2.09921 2.68856 2.67556 2.68472 2.68261 2.07745 2.65365 2.07452 2.69237 2.78916 2.06998 2.57495 2.08212 2.85645 2.07541 2.09007 2.08920 2.87342 2.07849 2.08482 2.08783 1.82725 1.99983 2.03580 2.13630 1.92395 1.90513 1.93158 1.91764 1.91579 1.86897 1.92418 1.90418 1.93164 1.91717 1.91662 1.86922 1.97465 1.92669 1.89725 1.91314 1.89692 1.85076 1.97529 1.92676 1.89892 1.91217 1.89719 1.84893 2.11809 2.08762 2.07728 2.12492 2.08839 2.06972 2.14103 2.07116 2.07099 2.12773 2.07214 2.08331 2.05206 2.07949 2.15163 2.09852 2.08615 2.09852 2.22306 2.00877 2.05134 2.15510 2.11522 2.01278 1.98223 1.81824 1.89313 1.93131 1.93713 1.89662 2.09066 2.16360 2.02834 1.88686 1.93380 1.94407 1.92206 1.90620 1.87098 -1.68122 1.93656 -1.10289 3.07758 1.05958 1.53202 -0.57069 -2.58868 2.89494 -0.28181 0.26970 -2.90706 1.10096 -1.00582 -3.05828 -1.00684 -3.11362 1.11710 -3.05953 1.11688 -0.93558 -0.83194 -2.98309 1.27696 1.26835 -0.88279 -2.90593 -2.96398 1.16805 -0.85509 -0.82146 -2.97186 1.28937 1.27751 -0.87289 -2.89484 -2.95429 1.17849 -0.84346 0.31462 -2.84876 2.47323 -0.69015 -1.79446 1.32534 0.30473 -2.85587 2.46315 -0.69744 -1.80709 1.31550 -0.04634 3.11407 3.11692 -0.00586 -3.11406 0.02598 0.00625 -3.13690 -3.12162 0.02213 0.00156 -3.13787 -0.00205 3.14071 3.14110 0.00067 0.00267 -3.13970 -3.14110 -0.00027 -0.00242 3.13995 3.13795 -0.00287 -3.11098 0.02477 0.03185 -3.11559 3.11861 -0.00847 -0.01702 3.13909 2.09380 -2.15174 -0.04457 -1.06153 0.97611 3.08328 -0.02479 -2.13248 2.06959 -3.12958 1.04592 -1.03520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000028 0.007903 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.772720e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 3 37 17 16 17 5 6 19 20 7 21 22 8 23 24 9 25 26 9 10 11 12 27 13 28 13 14 29 15 30 16 31 32 33 18 34 35 36 1.4608 0.9972 1.2679 1.4861 1.4045 1.5447 1.5451 1.1087 1.1065 1.5447 1.1087 1.1064 1.5282 1.1073 1.1106 1.5264 1.1074 1.1108 1.4227 1.4159 1.4207 1.4196 1.0993 1.4043 1.0978 1.4247 1.476 1.0954 1.3626 1.1018 1.5115 1.0983 1.106 1.1056 1.5208 1.0999 1.1032 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 1 1 16 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 12 12 15 14 14 16 3 3 3 15 15 32 2 2 3 17 17 17 34 34 35 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 37 16 17 17 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 10 10 8 11 11 12 27 27 13 28 28 13 14 14 12 29 29 15 30 30 16 31 31 15 32 33 32 33 33 3 18 18 34 35 36 35 36 36 104.7062 114.5822 116.6577 122.3948 110.2423 109.1605 110.6673 109.87 109.7602 107.0838 110.256 109.1075 110.6719 109.8441 109.8065 107.0969 113.1401 110.3842 108.7061 109.6154 108.6822 106.0473 113.1779 110.3895 108.8026 109.5583 108.695 105.9442 121.3601 119.6077 119.0207 121.7483 119.6553 118.5875 122.6681 118.6683 118.6635 121.9083 118.7324 119.3592 117.5791 119.1459 123.2749 120.2352 119.5164 120.2485 127.3705 115.096 117.5327 123.481 121.1917 115.3227 113.5688 104.1777 108.4609 110.6639 110.9975 108.6628 119.7911 123.9722 116.2033 108.0964 110.8115 111.3561 110.1501 109.2018 107.2213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 1 1 1 17 17 17 1 1 16 16 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 6 6 10 10 6 6 9 9 7 7 8 8 8 8 27 27 9 9 28 28 10 10 14 14 10 10 13 13 12 12 30 30 14 14 14 31 31 31 2 2 2 3 3 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 3 3 16 16 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 16 17 15 32 33 15 32 33 2 18 2 18 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 27 12 27 13 28 13 28 13 14 13 14 12 29 12 29 11 29 11 29 15 30 15 30 16 31 16 31 3 32 33 3 32 33 34 35 36 34 35 -96.3594 110.9084 -63.2091 176.3066 60.6934 87.784 -32.7003 -148.3134 165.9172 -16.1048 15.4823 -166.5397 63.0587 -57.6573 -175.2544 -57.7144 -178.4304 63.9725 -175.325 63.9591 -53.638 -47.6533 -170.9015 73.1756 72.6939 -50.5542 -166.4772 -169.8066 66.9453 -48.9777 -47.0526 -170.2575 73.8848 73.2211 -49.9839 -165.8415 -169.2513 67.5437 -48.3139 18.029 -163.2184 141.7006 -39.5469 -102.8134 75.9392 17.4613 -163.6364 141.1238 -39.9739 -103.5371 75.3653 -2.6672 178.4192 178.5731 -0.3406 -178.416 1.4873 0.3659 -179.7309 -178.8446 1.2722 0.0924 -179.7908 -0.1258 179.9461 179.971 0.0428 0.1491 -179.906 -179.9685 -0.0236 -0.1326 179.9229 179.7923 -0.1522 -178.0995 1.5601 1.9767 -178.3637 178.7061 -0.4774 -0.9462 179.8703 119.8787 -123.3698 -2.6339 -60.894 55.8575 176.5933 -1.6809 -122.4721 118.2727 -179.5648 59.6439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 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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 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 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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|37 H 1S|2S 1.13248 0.85921 0.96506 0.93433 1.28039 1.09694 1.02730 0.43271 0.29202 0.33227 1.13246 0.85925 0.97104 0.84193 1.19214 1.12163 1.09032 0.41851 0.36106 0.25801 1.15924 0.83101 0.83913 0.63348 1.11177 1.07087 0.87058 0.24672 0.23009 0.06997 1.17424 0.81425 0.72300 0.61501 0.89063 0.87945 0.91026 0.14885 0.08245 0.18685 1.17424 0.81425 0.72299 0.61500 0.89570 0.87242 0.91222 0.16089 0.06471 0.19204 1.17420 0.81416 0.72360 0.63536 0.87586 0.90419 0.92146 0.09494 0.18719 0.21407 1.17421 0.81417 0.72373 0.63218 0.87202 0.90665 0.92218 0.09106 0.18463 0.21982 1.17435 0.81378 0.75214 0.42056 0.92185 0.91457 0.76702 -0.08471 -0.14085 0.19835 1.17435 0.81383 0.75393 0.40719 0.91780 0.91646 0.76969 -0.07645 -0.16147 0.19743 1.17431 0.81389 0.74641 0.58152 0.93219 0.93423 0.77864 0.12780 0.24874 0.25869 1.17434 0.81396 0.74992 0.54967 0.93079 0.93811 0.76662 0.02836 0.21193 0.25149 1.17430 0.81389 0.76018 0.36130 0.92693 0.92875 0.78516 -0.15230 -0.31519 0.18942 1.17432 0.81396 0.74921 0.55376 0.94323 0.92614 0.77380 0.17091 0.09525 0.23686 1.17439 0.81392 0.75790 0.50883 0.92413 0.93011 0.76932 0.04579 0.18156 0.24549 1.17438 0.81404 0.75429 0.47876 0.89926 0.92671 0.77979 -0.02198 0.11252 0.21100 1.17424 0.81416 0.73319 0.67341 0.85545 0.91639 0.90419 0.08568 0.17628 0.15398 1.17446 0.81422 0.79591 0.18419 0.82594 0.81050 0.88918 0.10245 0.11111 0.07430 1.17415 0.81429 0.72803 0.69606 0.90772 0.93300 0.91603 0.19078 0.21864 0.18711 0.51807 0.27256 0.51977 0.26775 0.51803 0.27221 0.51982 0.26757 0.51805 0.25859 0.51638 0.25952 0.51783 0.25745 0.51630 0.25898 0.52078 0.23603 0.52149 0.23998 0.52152 0.23970 0.52248 0.25421 0.52012 0.22057 0.50881 0.23486 0.51665 0.27275 0.50821 0.23932 0.50793 0.24023 0.51143 0.27387 0.49847 0.14817 -0.9681 -3.0445 -1.5721 3.5605 -92.5214 -97.3699 -114.5699 -15.8108 -10.5325 -4.3112 8.9657 4.1171 -13.0828 -15.8108 -10.5325 -4.3112 15.7476 -12.1667 4.1951 13.5595 -78.0312 -69.3168 -16.9959 -3.3009 -7.9948 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7.383129 6.011049 3.862547 4.326333 2.545182 3.861994 1.415856 2.446068 0.000000 6.765881 7.475651 6.763616 4.325307 3.867175 3.861455 2.548357 2.444747 1.420677 2.789413 0.000000 4.902453 6.064080 4.885993 5.038898 5.230922 3.872252 4.398504 2.487906 2.872739 1.419585 2.452900 0.000000 5.479592 6.143225 5.383837 5.204015 5.019496 4.371811 3.854667 2.844295 2.469715 2.432609 1.404322 1.424673 0.000000 3.738221 4.961716 3.585231 6.337072 6.654411 5.036757 5.873798 3.818467 4.347741 2.496922 3.826512 1.475965 2.552560 0.000000 3.050360 3.608465 2.507849 7.568987 7.751831 6.332347 6.811385 5.023118 5.312653 3.789449 4.487326 2.544888 3.086807 1.362578 0.000000 2.479562 2.852457 1.486050 8.867276 9.155635 7.544552 8.284320 6.349181 6.772039 5.019641 5.996731 3.935017 4.597759 2.532521 1.511518 0.000000 2.438753 1.267916 1.404527 10.727509 10.901388 9.564145 9.797587 8.238948 8.373797 7.039152 7.335397 5.781979 5.988011 4.622981 3.358711 2.533274 0.000000 2.757519 2.464803 2.484293 11.528472 11.739413 10.457338 10.572620 9.137926 9.210637 8.000922 8.155031 6.773424 6.887251 5.720631 4.561214 3.875040 1.520764 0.000000 9.251461 11.154310 9.745804 1.108741 2.177090 2.186554 2.746963 2.924543 3.149578 4.135040 4.455455 5.222784 5.333231 6.503200 7.699568 8.997919 10.696226 11.364784 0.000000 10.293264 12.037247 10.654456 1.106476 2.194750 2.183450 3.501906 3.505459 3.975213 4.705936 5.395046 5.974248 6.241757 7.201812 8.478105 9.718125 11.674539 12.499866 1.781682 0.000000 10.188648 11.182289 10.245723 2.176363 1.108688 2.745620 2.185840 3.158103 2.927650 4.460887 4.144788 5.363480 5.208569 6.735454 7.825789 9.195972 11.066866 12.020394 3.089951 2.549220 0.000000 10.845048 12.091088 11.082618 2.194777 1.106434 3.502060 2.183674 3.979749 3.503564 5.394932 4.710117 6.268145 5.955493 7.707514 8.778338 10.201384 11.867044 12.649844 2.550178 2.506410 1.781756 0.000000 7.972410 9.996009 8.390002 2.192099 3.496598 1.107347 3.958566 2.167423 3.394745 2.716652 4.560682 4.107531 4.852116 5.059124 6.400932 7.482848 9.527885 10.362006 2.472743 2.574399 3.796973 4.354799 0.000000 8.729736 10.180467 8.868496 2.172833 2.873515 1.110572 3.579682 2.157767 3.168083 2.943975 4.385419 4.252689 4.825191 5.314761 6.607369 7.754094 9.926332 10.937384 3.084860 2.435163 2.641537 3.834595 1.771861 0.000000 9.439042 10.114433 9.470236 3.495757 2.191848 3.953734 1.107378 3.393839 2.165158 4.557768 2.720069 4.874694 4.092322 6.331241 7.130836 8.626075 10.041525 10.848738 3.799982 4.354183 2.468687 2.578843 4.958536 4.321181 0.000000 9.029491 10.276057 9.332648 2.881212 2.173950 3.589595 1.110837 3.176391 2.156581 4.390411 2.942648 4.853659 4.236067 6.301705 7.190239 8.663591 9.987002 10.616578 2.652539 3.841163 3.084486 2.433299 4.339120 4.352066 1.770897 0.000000 5.849017 7.634699 6.054056 4.204357 4.944979 2.722869 4.742681 2.169473 3.437037 1.099334 3.888744 2.172759 3.428567 2.685417 4.047442 5.025980 7.223952 8.206535 4.501224 4.862946 5.022762 6.006592 2.519816 2.960599 5.505106 5.264488 0.000000 7.384865 7.791483 7.335505 4.945729 4.211210 4.742593 2.728128 3.435847 2.173226 3.887198 1.097785 3.444000 2.165396 4.714123 5.165615 6.668844 7.730810 8.471641 5.019611 6.008720 4.513006 4.870337 5.508601 5.258399 2.529268 2.957130 4.986528 0.000000 5.165959 5.352089 4.917425 6.263494 5.984487 5.467104 4.713359 3.939507 3.453235 3.434592 2.165125 2.191319 1.095398 2.801096 2.815796 4.274271 5.295402 6.170137 6.352533 7.313303 6.159017 6.868603 5.929393 5.897308 4.787053 5.014605 4.345837 2.482223 0.000000 3.829618 5.470078 3.804926 6.435594 6.967077 5.017537 6.395706 4.061337 4.891226 2.645945 4.637266 2.184495 3.495097 1.101831 2.111551 2.720640 5.037742 6.125629 6.625440 7.185977 7.020307 8.039391 4.841127 5.218809 6.963734 6.846323 2.361055 5.611037 3.878906 0.000000 3.489176 3.326311 2.856286 7.803087 7.792980 6.704887 6.689045 5.274996 5.268088 4.232083 4.203839 2.836883 2.835114 2.147776 1.098287 2.216079 3.263974 4.393731 7.907974 8.779191 7.887882 8.767838 6.910371 7.024545 6.870659 7.022890 4.722721 4.674729 2.196829 3.103270 0.000000 3.368809 2.409228 2.058342 9.544456 9.715365 8.214363 8.830596 6.995653 7.339841 5.706903 6.488719 4.581024 5.102888 3.270691 2.165147 1.106023 2.590992 4.091633 9.759918 10.389292 9.657522 10.767495 8.244033 8.320148 9.060442 9.286532 5.755308 7.080428 4.662215 3.520508 2.554924 0.000000 2.733632 3.780437 2.114498 8.799642 9.244939 7.392242 8.532189 6.364165 7.005840 4.965344 6.431634 4.136838 5.078594 2.661863 2.168995 1.105563 3.365064 4.588197 8.957710 9.564691 9.260179 10.314729 7.204658 7.542076 8.971409 8.946446 4.729986 7.226244 4.967595 2.380119 3.122302 1.796700 0.000000 3.838448 2.571105 3.388127 12.311190 12.417493 11.278418 11.184602 9.905223 9.864538 8.815570 8.717464 7.523386 7.486116 6.533499 5.295252 4.656563 2.135805 1.099909 12.160058 13.309416 12.679817 13.306586 11.252949 11.745484 11.371327 11.225298 9.094571 8.922039 6.659831 7.025716 4.957622 4.669350 5.456616 0.000000 2.587626 3.194375 2.784513 10.961433 11.183993 9.984039 9.984995 8.667582 8.681252 7.617325 7.641156 6.422728 6.456627 5.529381 4.502139 4.126609 2.172976 1.103166 10.711509 11.951875 11.552952 12.047660 9.879350 10.558188 10.296237 9.931813 7.885882 7.925539 5.771157 5.996131 4.277936 4.559409 4.845811 1.806309 0.000000 2.831419 3.180384 2.793437 12.075520 12.403343 10.955636 11.306303 9.716169 9.914712 8.518467 8.948642 7.383975 7.659360 6.230474 5.160071 4.259962 2.181097 1.104857 11.891112 13.006454 12.695017 13.330382 10.759124 11.431680 11.655659 11.343673 8.597558 9.344573 7.034115 6.461217 5.187128 4.527882 4.749071 1.797188 1.777468 0.000000 0.997168 4.125592 1.966653 9.915492 10.501598 8.689950 9.652241 7.666296 8.202034 6.377982 7.567002 5.553083 6.284773 4.308281 3.744862 2.912706 2.977345 3.196299 9.758530 10.735384 10.789229 11.474716 8.317527 9.142060 10.205199 9.755134 6.200420 8.250205 6.054685 4.157826 4.334803 3.749577 2.829540 4.283557 3.192822 2.916740 0.000000 1.2749488 0.1283019 0.1236943 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= 210 210 210 210 210 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 8870 LenP2D= 28358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.681283188711 -786.529564127515 0.151719061196 -786.919099165375 -0.389535037860 -786.920756172499 -0.001657007124 -787.018303577013 -0.097547404514 -787.089671948715 -0.071368371703 -787.093127900550 -0.003455951835 -787.094013136318 -0.000885235767 -787.094123578457 -0.000110442139 -787.094135534338 -0.000011955881 -787.094164867782 -0.000029333444 -787.094165010042 -0.000000142260 -787.094165165483 -0.000000155441 -787.094165299041 -0.000000133558 -787.094165318899 -0.000000019858 -787.094165320431 -0.000000001532 -787.094165320550 -0.000000000118 -787.094165320548 0.000000000002 -787.094165320554 -0.000000000007 -787.094165321 19 7.843500920287e+02 -4.273156664409e+03 1.482311957380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.80861385e-01 -1.19778378e+00 -6.18494955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000794213 0.005804045 -0.031726933 -0.012221230 0.017031120 0.052622979 -0.019103332 -0.004884550 0.034450735 -0.003116519 -0.002598543 0.001431739 -0.003290322 0.002179688 -0.001285829 -0.002311417 -0.000964065 -0.003788877 -0.002542628 0.000330296 0.003108982 -0.001475827 -0.005264531 0.003377397 -0.006528968 0.004417363 -0.002480913 -0.008981849 -0.001774468 -0.002951230 0.004090399 0.001456085 0.001251635 0.017239477 -0.009494872 0.002690518 -0.006656939 0.024060123 -0.003600806 0.006060029 -0.004339730 0.000843753 -0.000859488 -0.005934898 -0.000552881 -0.008262102 0.006384682 0.012014292 0.025529941 0.005489560 -0.042696378 0.002083361 0.000871951 -0.006324567 0.000265490 0.000559745 -0.007101980 -0.005706903 -0.004342758 0.000871094 -0.000118709 -0.000584453 0.007031434 -0.006280514 0.003423776 -0.001291902 0.002816124 -0.007062610 -0.000441426 -0.002166445 -0.003976953 0.006954191 0.001664270 0.007415386 0.000624369 -0.002375349 0.003873134 -0.007104547 0.001499331 -0.005945947 0.000366547 -0.002246481 0.006342341 -0.000755174 0.007528202 -0.000482026 -0.000246825 0.001016929 -0.009054861 -0.000256894 0.000893292 0.007125316 0.001562254 0.006483335 0.001959985 0.005602984 -0.001842241 -0.005588176 -0.001877048 0.000902622 0.002207071 0.003851680 -0.000498558 -0.000998150 -0.008178072 0.005189757 -0.004149824 -0.006616474 0.014117475 -0.023490253 -0.009377828 0.052622979 0.010361677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -787.114284056258 -787.114345860720 -0.000061804461 -787.114344731651 0.000001129069 -787.114604209658 -0.000259478007 -787.114604163131 0.000000046527 -787.114604263420 -0.000000100288 -787.114604671549 -0.000000408129 -787.114604689359 -0.000000017811 -787.114604689795 -0.000000000436 -787.114604689898 -0.000000000103 -787.114604689910 -0.000000000012 -787.114604690 11 7.831457773121e+02 -4.238930541032e+03 1.466024638178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.816853 -18.736261 -14.072554 -10.003252 -9.941267 -9.910295 -9.907200 -9.906793 -9.905760 -9.902652 -9.898143 -9.897651 -9.897453 -9.896924 -9.896520 -9.896404 -9.892798 -9.892663 -1.001565 -0.939999 -0.800227 -0.783403 -0.741841 -0.714949 -0.693906 -0.682619 -0.658551 -0.646141 -0.613783 -0.565759 -0.553777 -0.536489 -0.531075 -0.513040 -0.478184 -0.466984 -0.445216 -0.429128 -0.422820 -0.418886 -0.412123 -0.390284 -0.389445 -0.379725 -0.376737 -0.372540 -0.362852 -0.358354 -0.350781 -0.342535 -0.338802 -0.334832 -0.325478 -0.323267 -0.310115 -0.308350 -0.298963 -0.287309 -0.271804 -0.271667 -0.268009 -0.251457 -0.214984 -0.212714 -0.202881 -0.187742 -0.061346 -0.032767 -0.031872 -0.000701 0.018222 0.050244 0.089755 0.094706 0.102746 0.103595 0.105395 0.106588 0.111701 0.116160 0.120342 0.130705 0.131980 0.144027 0.154561 0.158003 0.161388 0.168958 0.171233 0.178024 0.182538 0.188278 0.189992 0.191595 0.196604 0.201381 0.217274 0.224052 0.229016 0.233560 0.242442 0.250656 0.254125 0.259113 0.266610 0.271938 0.279892 0.283551 0.287282 0.290648 0.296710 0.303789 0.313254 0.321725 0.332762 0.337121 0.344214 0.351076 0.351270 0.358694 0.370758 0.375232 0.380162 0.391874 0.396784 0.399581 0.406791 0.415313 0.417303 0.422114 0.430216 0.445138 0.447564 0.467498 0.474663 0.479988 0.486445 0.494246 0.498446 0.518455 0.527821 0.533017 0.555792 0.570613 0.585332 0.588647 0.595300 0.604791 0.616216 0.642807 0.645855 0.650672 0.673211 0.709993 0.737206 0.747357 0.768868 0.779138 0.787953 0.800559 0.811670 0.818802 0.830113 0.856636 0.871816 0.884383 0.909745 0.930631 0.941790 0.960661 0.975107 0.978450 0.983333 0.992059 1.009670 1.025235 1.070775 1.076685 1.082316 1.099300 1.105752 1.110006 1.125962 1.127227 1.142329 1.171199 1.186867 1.203124 1.215566 1.271255 1.283594 1.314513 1.352306 1.400826 1.414410 1.428288 1.447196 1.482888 1.629419 1.674999 22.317652 22.394348 22.491728 22.538548 22.569856 22.599435 22.614999 22.616813 22.639800 22.672799 22.687768 22.710272 22.756339 22.769001 22.813687 31.430965 41.438985 41.549351 29.118750 29.117697 22.047928 15.958517 15.957368 15.954782 15.954451 15.954549 15.954354 15.955454 15.954112 15.955200 15.954191 15.953305 15.956999 15.957014 15.958669 15.957913 2.418583 2.612155 2.248689 1.459034 1.450370 1.550421 1.505562 1.507702 1.576888 1.529307 1.598481 1.483776 1.445976 1.389097 1.863618 1.408166 1.320896 1.362699 1.153997 1.283328 1.457727 1.341456 1.253107 1.230684 1.190392 0.967939 1.271628 1.504458 1.461580 1.294280 1.300693 1.245717 1.670991 1.488964 1.364051 1.344381 1.235140 1.386641 1.336557 1.106368 1.613868 2.128366 1.464303 1.142939 1.754117 1.584329 2.295631 1.346586 1.456977 1.488754 2.132933 2.455961 1.526817 1.946371 1.115627 1.255219 1.191321 1.364919 1.233961 1.325650 1.190321 1.098422 1.282531 1.184513 1.335498 1.164755 1.234296 1.173076 1.099741 1.072499 1.291357 1.225053 1.101014 1.226016 1.251703 1.134238 1.411579 1.258650 1.650679 1.551696 1.507324 1.544969 1.303369 1.149647 1.269790 1.270627 1.524476 1.417969 1.503491 1.388782 1.292624 1.282522 1.631962 1.236281 1.679895 1.754106 1.511398 1.477538 1.795188 1.737327 1.676737 1.740664 1.746757 1.769922 1.613504 1.867046 1.788876 2.479671 1.998102 2.135302 1.967457 1.895785 2.189776 2.290706 2.055252 2.275863 1.945313 1.872429 2.029916 1.990735 3.165702 2.391379 2.186617 1.783782 1.609234 2.091314 2.264029 2.305037 2.601155 2.100411 2.425347 2.360206 2.365599 3.318333 2.324699 2.127546 2.437747 2.014378 2.125110 2.650133 2.330774 2.530525 2.427510 2.427847 2.796345 2.517719 3.022490 2.921270 2.787906 2.825397 3.084319 2.897999 3.037974 2.949294 3.088190 2.989767 2.951152 2.978313 2.663107 2.590200 2.752630 2.744063 2.872076 2.672240 2.759887 2.656409 2.817223 2.799760 2.726586 2.970061 2.729559 2.995422 2.659911 2.828288 2.802952 3.098838 3.145567 2.928785 2.895731 2.885156 4.816596 5.069673 57.410950 57.406569 57.407293 57.417941 57.409511 57.407743 57.387570 57.408905 57.395758 57.377286 57.390367 57.392088 57.394704 57.400077 57.385236 80.072227 105.850656 105.845515 7.831457773121D+02 PT2784.600S Wed Jul 5 20:42:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.352722 -0.246339 -0.062856 -0.424990 -0.424461 -0.545035 -0.540638 0.262941 0.287255 -0.596423 -0.415187 0.527567 -0.437424 -0.351434 -0.128766 -0.486961 0.217749 -0.765811 0.209372 0.212479 0.209764 0.212611 0.223366 0.224098 0.224715 0.224724 0.243186 0.238529 0.238779 0.223315 0.259310 0.256323 0.210601 0.252475 0.251833 0.214697 0.353357 0.00000 -9.91030 -9.90720 -9.90679 -9.90576 -9.90265 -9.89814 -9.89765 -9.89745 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0.44514 0.44756 0.46750 0.47466 0.47999 0.48644 0.49425 0.49845 0.51845 0.52782 0.53302 0.55579 0.57061 0.58533 0.58865 0.59530 0.60479 0.61622 0.64281 0.64586 0.65067 0.67321 0.70999 0.73721 0.74736 0.76887 0.77914 0.78795 0.80056 0.81167 0.81880 0.83011 0.85664 0.87182 0.88438 0.90975 0.93063 0.94179 0.96066 0.97511 0.97845 0.98333 0.99206 1.00967 1.02523 1.07077 1.07669 1.08232 1.09930 1.10575 1.11001 1.12596 1.12723 1.14233 1.17120 1.18687 1.20312 1.21557 1.27125 1.28359 1.31451 1.35231 1.40083 1.41441 1.42829 1.44720 1.48289 1.62942 1.67500 22.31765 22.39435 22.49173 22.53855 22.56986 22.59943 22.61500 22.61681 22.63980 22.67280 22.68777 22.71027 22.75634 22.76900 22.81369 31.43096 41.43899 41.54935 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 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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 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 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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|37 H 1S|2S 1.13255 0.85920 0.96535 0.94409 1.29594 1.10160 0.97251 0.48953 0.31558 0.31184 1.13253 0.85919 0.97382 0.86246 1.17384 1.11151 1.08837 0.42460 0.37081 0.27230 1.15949 0.83081 0.85088 0.69076 1.05846 1.10105 0.80795 0.22724 0.28195 0.07814 1.17429 0.81427 0.72178 0.63182 0.88268 0.87439 0.89888 0.14491 0.09480 0.17517 1.17429 0.81427 0.72183 0.63107 0.88731 0.86199 0.90684 0.15941 0.06526 0.18984 1.17425 0.81418 0.72170 0.65777 0.87007 0.89332 0.91248 0.10676 0.18373 0.20474 1.17425 0.81419 0.72179 0.65453 0.86083 0.89791 0.91767 0.09346 0.18167 0.21889 1.17439 0.81381 0.75031 0.45179 0.91065 0.90709 0.76420 -0.08349 -0.15810 0.20325 1.17439 0.81386 0.75275 0.44003 0.90448 0.91138 0.76297 -0.07089 -0.18209 0.20308 1.17436 0.81390 0.74623 0.60010 0.92096 0.92716 0.77113 0.13664 0.23054 0.26548 1.17437 0.81399 0.74948 0.55979 0.91838 0.93380 0.76576 0.03307 0.19566 0.25298 1.17437 0.81394 0.75744 0.40738 0.90910 0.91753 0.77627 -0.12729 -0.34986 0.19848 1.17436 0.81399 0.74812 0.57258 0.93115 0.91858 0.76771 0.15872 0.09932 0.24322 1.17442 0.81395 0.75729 0.52498 0.91918 0.92577 0.75744 0.02927 0.17800 0.25615 1.17440 0.81407 0.75203 0.49471 0.89813 0.92400 0.76982 -0.01642 0.09379 0.22055 1.17430 0.81417 0.73373 0.68381 0.85020 0.93768 0.86001 0.08902 0.19066 0.13708 1.17461 0.81418 0.80087 0.22503 0.79732 0.77430 0.89243 0.10709 0.10823 0.05727 1.17419 0.81433 0.72670 0.70618 0.91503 0.93258 0.89119 0.20118 0.22493 0.16743 0.51322 0.28237 0.51511 0.27728 0.51327 0.28180 0.51512 0.27706 0.51359 0.26508 0.51095 0.27116 0.51326 0.26432 0.51062 0.27029 0.51658 0.25488 0.51668 0.25323 0.51757 0.25631 0.51671 0.26737 0.51573 0.24444 0.50137 0.23904 0.51358 0.27267 0.50580 0.24652 0.50272 0.23943 0.50539 0.26689 0.48357 0.15534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.388195 -0.269424 -0.086724 -0.412997 -0.412121 -0.539014 -0.535200 0.266100 0.290032 -0.586496 -0.397290 0.522647 -0.427759 -0.336449 -0.125079 -0.470648 0.248670 -0.753734 0.204402 0.207609 0.204936 0.207819 0.221322 0.217892 0.222417 0.219090 0.228542 0.230088 0.226117 0.215925 0.239832 0.259593 0.213745 0.247678 0.257856 0.227723 0.361095 0.00000 -7.08603711e-01 -1.13550397e+00 -8.32881498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8011 -2.8862 -2.1170 4.0069 -100.1029 -96.6011 -112.2254 -14.5572 -13.0815 -2.1854 2.8736 6.3754 -9.2489 -14.5572 -13.0815 -2.1854 -59.5970 -14.5960 -12.6407 9.1380 -70.5030 -97.2568 -3.3474 -8.1255 -11.6422 -6.1090 -9905.8583 -795.1984 -450.1697 -335.0041 -544.0671 -51.6579 13.2193 -18.8373 -2.1157 -1720.6516 -1790.7722 -213.8308 -57.4454 -57.0325 -27.0855 0 -787.1146047 6.067E-9 6.283E-5 2.1364316,4.7399267,-6.8763582,-10.8228922,-9.725798,-1.6248273 C01 [X(C15H19N1O2)] -0.7086037 -1.135504 -0.8328815 @ -0.000017109 -0.000009559 -0.000047742 0.000033484 0.000129521 0.000202019 0.000111561 0.000142700 0.000131970 0.000010549 -0.000051598 -0.000000955 -0.000005259 0.000071149 0.000005610 -0.000010659 0.000040441 -0.000007831 0.000019205 -0.000031534 0.000013474 -0.000007729 -0.000009120 -0.000006081 -0.000036853 -0.000002809 0.000000473 0.000011635 0.000023328 0.000004790 0.000067033 -0.000004839 0.000009845 0.000004402 -0.000057558 0.000000944 -0.000056605 0.000064926 -0.000004409 -0.000028569 -0.000019271 -0.000011633 0.000016818 0.000041680 -0.000004027 0.000092362 -0.000056043 -0.000059373 -0.000163722 -0.000283696 -0.000353674 0.000014475 -0.000050673 0.000188084 -0.000002036 0.000012148 0.000008554 0.000004780 0.000015906 -0.000009977 0.000006130 -0.000002892 -0.000004637 0.000008663 -0.000004385 0.000014809 -0.000001195 0.000001601 0.000007768 -0.000002234 -0.000000258 -0.000002459 0.000003284 0.000008319 -0.000006123 -0.000005353 0.000010680 0.000003501 0.000000332 0.000005385 -0.000000388 -0.000008837 -0.000003139 -0.000002659 0.000002093 -0.000019100 -0.000002217 0.000001254 0.000015751 0.000003935 -0.000005351 -0.000024126 0.000009273 -0.000012613 0.000011671 -0.000014428 -0.000009508 0.000010203 0.000007267 -0.000008828 -0.000014140 -0.000028052 -0.000002989 0.000020738 -0.000025662 -0.000015417 -0.000001048 -0.000041896 -0.000007191 0.000019647 0.000021908 226.16599999999988 AuxInfo=1/0/N:18,5,4,15,14,7,6,13,11,16,10,17,12,9,8,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OO1NCCCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s12;s14;s3s15;s2s3;s17;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s15;s16;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000129261 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,5,4,15,14,7,6,13,11,16,10,17,12,9,8,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OO1NCCCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s12;s14;s3s15;s2s3;s17;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s15;s16;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9758.inp" -scrdir="/scratch/" chk=000129261-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129261 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000335 0.000074 0.057745 0.020624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.848018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.6454748915 218 508 218 66 66 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,5,4,15,14,7,6,13,11,16,10,17,12,9,8,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OO1NCCCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s12;s14;s3s15;s2s3;s17;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s15;s16;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596810 0.000000 1.460759 2.312978 0.000000 9.412442 11.085736 9.761293 0.000000 9.886822 11.118605 10.082195 1.544717 0.000000 8.241481 9.916563 8.521720 1.545060 2.534739 0.000000 8.942319 9.994405 9.106657 2.534632 1.544672 3.021804 0.000000 7.104729 8.546360 7.295942 2.564819 2.917897 1.528178 2.576715 0.000000 7.504986 8.591944 7.628404 2.912369 2.563574 2.573407 1.526404 1.422725 0.000000 5.864834 7.383129 6.011049 3.862547 4.326333 2.545182 3.861994 1.415856 2.446067 0.000000 6.765881 7.475652 6.763617 4.325308 3.867174 3.861455 2.548356 2.444748 1.420677 2.789414 0.000000 4.902454 6.064080 4.885993 5.038898 5.230922 3.872251 4.398503 2.487905 2.872739 1.419584 2.452900 0.000000 5.479592 6.143225 5.383837 5.204015 5.019496 4.371811 3.854667 2.844295 2.469715 2.432609 1.404322 1.424673 0.000000 3.738221 4.961715 3.585231 6.337073 6.654411 5.036757 5.873798 3.818467 4.347741 2.496922 3.826512 1.475965 2.552559 0.000000 3.050360 3.608465 2.507849 7.568988 7.751831 6.332347 6.811385 5.023117 5.312653 3.789449 4.487327 2.544888 3.086807 1.362578 0.000000 2.479562 2.852457 1.486051 8.867277 9.155635 7.544552 8.284320 6.349181 6.772039 5.019641 5.996732 3.935017 4.597760 2.532521 1.511518 0.000000 2.438753 1.267916 1.404527 10.727510 10.901388 9.564145 9.797587 8.238948 8.373797 7.039152 7.335398 5.781980 5.988011 4.622981 3.358711 2.533274 0.000000 2.757518 2.464804 2.484293 11.528472 11.739413 10.457338 10.572620 9.137926 9.210637 8.000922 8.155032 6.773425 6.887251 5.720632 4.561215 3.875040 1.520765 0.000000 9.251462 11.154310 9.745805 1.108741 2.177090 2.186554 2.746964 2.924544 3.149579 4.135040 4.455456 5.222785 5.333232 6.503201 7.699568 8.997920 10.696227 11.364785 0.000000 10.293264 12.037247 10.654456 1.106476 2.194750 2.183450 3.501907 3.505460 3.975213 4.705936 5.395046 5.974248 6.241757 7.201812 8.478105 9.718125 11.674539 12.499866 1.781682 0.000000 10.188649 11.182289 10.245724 2.176364 1.108688 2.745621 2.185840 3.158103 2.927650 4.460888 4.144788 5.363480 5.208569 6.735454 7.825790 9.195973 11.066866 12.020394 3.089951 2.549220 0.000000 10.845049 12.091088 11.082618 2.194777 1.106435 3.502061 2.183675 3.979750 3.503565 5.394933 4.710117 6.268145 5.955494 7.707514 8.778339 10.201385 11.867045 12.649844 2.550177 2.506410 1.781756 0.000000 7.972410 9.996009 8.390002 2.192099 3.496598 1.107347 3.958566 2.167423 3.394744 2.716651 4.560681 4.107530 4.852116 5.059124 6.400932 7.482848 9.527886 10.362006 2.472743 2.574399 3.796974 4.354799 0.000000 8.729736 10.180466 8.868496 2.172834 2.873516 1.110572 3.579683 2.157767 3.168083 2.943975 4.385419 4.252688 4.825191 5.314760 6.607369 7.754094 9.926332 10.937384 3.084860 2.435163 2.641538 3.834596 1.771861 0.000000 9.439042 10.114433 9.470237 3.495757 2.191848 3.953735 1.107378 3.393840 2.165158 4.557768 2.720069 4.874694 4.092322 6.331242 7.130836 8.626076 10.041526 10.848738 3.799982 4.354183 2.468686 2.578843 4.958536 4.321182 0.000000 9.029491 10.276057 9.332649 2.881212 2.173949 3.589596 1.110837 3.176392 2.156582 4.390412 2.942648 4.853659 4.236067 6.301706 7.190240 8.663592 9.987003 10.616578 2.652539 3.841163 3.084486 2.433299 4.339120 4.352067 1.770897 0.000000 5.849017 7.634699 6.054056 4.204358 4.944979 2.722869 4.742681 2.169472 3.437036 1.099334 3.888744 2.172759 3.428567 2.685418 4.047442 5.025980 7.223952 8.206535 4.501224 4.862945 5.022762 6.006592 2.519815 2.960599 5.505106 5.264488 0.000000 7.384864 7.791483 7.335505 4.945730 4.211210 4.742593 2.728128 3.435848 2.173226 3.887198 1.097785 3.444000 2.165395 4.714122 5.165615 6.668844 7.730810 8.471641 5.019612 6.008720 4.513006 4.870338 5.508601 5.258399 2.529269 2.957130 4.986528 0.000000 5.165959 5.352089 4.917426 6.263494 5.984487 5.467104 4.713359 3.939507 3.453235 3.434592 2.165125 2.191320 1.095398 2.801096 2.815796 4.274272 5.295403 6.170138 6.352533 7.313303 6.159017 6.868603 5.929393 5.897308 4.787054 5.014605 4.345838 2.482222 0.000000 3.829618 5.470078 3.804926 6.435594 6.967077 5.017538 6.395706 4.061337 4.891226 2.645945 4.637266 2.184495 3.495097 1.101831 2.111550 2.720640 5.037742 6.125629 6.625440 7.185977 7.020308 8.039391 4.841127 5.218809 6.963735 6.846323 2.361056 5.611037 3.878906 0.000000 3.489176 3.326311 2.856287 7.803088 7.792980 6.704887 6.689045 5.274995 5.268088 4.232083 4.203839 2.836883 2.835114 2.147775 1.098287 2.216079 3.263975 4.393731 7.907974 8.779191 7.887882 8.767838 6.910371 7.024545 6.870660 7.022890 4.722721 4.674729 2.196829 3.103270 0.000000 3.368809 2.409227 2.058342 9.544456 9.715365 8.214363 8.830596 6.995653 7.339841 5.706903 6.488719 4.581024 5.102888 3.270690 2.165147 1.106023 2.590992 4.091633 9.759918 10.389291 9.657522 10.767495 8.244033 8.320148 9.060442 9.286532 5.755308 7.080427 4.662215 3.520507 2.554924 0.000000 2.733633 3.780437 2.114499 8.799643 9.244938 7.392242 8.532189 6.364164 7.005839 4.965344 6.431635 4.136838 5.078594 2.661863 2.168995 1.105562 3.365065 4.588198 8.957710 9.564691 9.260179 10.314729 7.204658 7.542076 8.971410 8.946446 4.729986 7.226244 4.967596 2.380119 3.122303 1.796700 0.000000 3.838448 2.571105 3.388126 12.311190 12.417492 11.278417 11.184601 9.905222 9.864538 8.815570 8.717464 7.523386 7.486115 6.533498 5.295252 4.656562 2.135804 1.099908 12.160058 13.309415 12.679816 13.306585 11.252948 11.745484 11.371327 11.225297 9.094570 8.922039 6.659831 7.025715 4.957621 4.669350 5.456616 0.000000 2.587625 3.194376 2.784513 10.961432 11.183992 9.984038 9.984994 8.667581 8.681251 7.617324 7.641156 6.422728 6.456626 5.529381 4.502139 4.126610 2.172976 1.103166 10.711509 11.951875 11.552952 12.047660 9.879350 10.558188 10.296237 9.931813 7.885882 7.925538 5.771157 5.996130 4.277935 4.559409 4.845811 1.806309 0.000000 2.831419 3.180384 2.793438 12.075520 12.403343 10.955636 11.306303 9.716169 9.914712 8.518467 8.948643 7.383976 7.659360 6.230474 5.160072 4.259963 2.181097 1.104857 11.891113 13.006454 12.695018 13.330382 10.759124 11.431680 11.655659 11.343673 8.597559 9.344573 7.034116 6.461217 5.187128 4.527883 4.749071 1.797188 1.777468 0.000000 0.997168 4.125592 1.966653 9.915493 10.501598 8.689950 9.652241 7.666296 8.202034 6.377982 7.567003 5.553084 6.284774 4.308281 3.744862 2.912706 2.977345 3.196299 9.758531 10.735384 10.789230 11.474716 8.317527 9.142060 10.205199 9.755134 6.200420 8.250206 6.054686 4.157826 4.334804 3.749577 2.829541 4.283557 3.192822 2.916740 0.000000 C15H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,5,4,15,14,7,6,13,11,16,10,17,12,9,8,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OO1NCCCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s12;s14;s3s15;s2s3;s17;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s15;s16;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2749485 0.1283019 0.1236943 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= 10731 NPrTT= 54391 LenC2= 8870 LenP2D= 28358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.727966012053 -786.520660122422 0.207305889631 -786.919947635342 -0.399287512920 -786.942758440009 -0.022810804667 -787.091381688105 -0.148623248095 -787.112678792038 -0.021297103933 -787.114152037284 -0.001473245246 -787.114425486369 -0.000273449085 -787.114440333887 -0.000014847519 -787.114443000289 -0.000002666402 -787.114580903015 -0.000137902726 -787.114581182692 -0.000000279677 -787.114581095495 0.000000087197 -787.114581256969 -0.000000161474 -787.114581269627 -0.000000012657 -787.114581270382 -0.000000000755 -787.114581270521 -0.000000000139 -787.114581270539 -0.000000000018 -787.114581271 18 7.831459114926e+02 -4.238930822225e+03 1.466024854570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186836. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 5.69D+02 1.85D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.55D+02 2.25D+00. 111 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 4.26D-01 5.76D-02. 111 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.25D-04 1.11D-03. 61 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 1.15D-08 1.46D-05. 3 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.44D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 7.69D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.687 -6.226 166.174 12.548 -0.486 118.155 451.217 -23.468 332.761 42.646 -13.528 210.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2154.800S Wed Jul 5 20:51:45 2017 -18.81685 -18.73626 -14.07254 -10.00324 -9.94126 -9.91029 -9.90720 -9.90679 -9.90576 -9.90265 -9.89814 -9.89765 -9.89745 -9.89692 -9.89652 -9.89640 -9.89280 -9.89267 -1.00156 -0.94000 -0.80022 -0.78340 -0.74184 -0.71495 -0.69390 -0.68262 -0.65855 -0.64614 -0.61378 -0.56576 -0.55377 -0.53649 -0.53107 -0.51304 -0.47818 -0.46698 -0.44521 -0.42913 -0.42282 -0.41888 -0.41212 -0.39028 -0.38944 -0.37972 -0.37674 -0.37254 -0.36285 -0.35835 -0.35078 -0.34253 -0.33880 -0.33483 -0.32548 -0.32327 -0.31011 -0.30835 -0.29896 -0.28731 -0.27180 -0.27167 -0.26801 -0.25145 -0.21498 -0.21271 -0.20288 -0.18774 -0.06134 -0.03276 -0.03187 -0.00070 0.01823 0.05025 0.08976 0.09471 0.10275 0.10360 0.10540 0.10659 0.11170 0.11616 0.12034 0.13071 0.13199 0.14403 0.15457 0.15801 0.16139 0.16896 0.17123 0.17803 0.18254 0.18828 0.19000 0.19160 0.19661 0.20139 0.21728 0.22405 0.22903 0.23356 0.24245 0.25067 0.25415 0.25913 0.26663 0.27196 0.27990 0.28356 0.28729 0.29066 0.29672 0.30380 0.31326 0.32175 0.33277 0.33712 0.34422 0.35108 0.35128 0.35871 0.37076 0.37524 0.38018 0.39188 0.39680 0.39959 0.40680 0.41532 0.41730 0.42212 0.43020 0.44515 0.44757 0.46751 0.47465 0.47999 0.48644 0.49424 0.49845 0.51845 0.52782 0.53301 0.55580 0.57063 0.58535 0.58865 0.59530 0.60480 0.61621 0.64282 0.64588 0.65068 0.67320 0.70997 0.73722 0.74735 0.76887 0.77914 0.78796 0.80058 0.81167 0.81882 0.83012 0.85664 0.87182 0.88439 0.90975 0.93063 0.94180 0.96067 0.97510 0.97845 0.98334 0.99206 1.00968 1.02524 1.07078 1.07669 1.08232 1.09930 1.10577 1.11001 1.12597 1.12723 1.14234 1.17120 1.18687 1.20310 1.21556 1.27127 1.28361 1.31453 1.35232 1.40083 1.41441 1.42830 1.44722 1.48289 1.62942 1.67500 22.31765 22.39435 22.49173 22.53855 22.56986 22.59944 22.61500 22.61681 22.63980 22.67280 22.68777 22.71027 22.75634 22.76900 22.81369 31.43097 41.43899 41.54935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.388227 -0.269448 -0.086697 -0.412938 -0.412329 -0.538925 -0.535148 0.266016 0.290174 -0.586458 -0.397345 0.522641 -0.427753 -0.336413 -0.125116 -0.470605 0.248725 -0.753737 0.204385 0.207602 0.204997 0.207853 0.221297 0.217878 0.222407 0.219070 0.228519 0.230084 0.226118 0.215902 0.239839 0.259577 0.213731 0.247678 0.257853 0.227706 0.361090 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 O O N C C C C C C C C C C C C C C C -0.027137 -0.269448 -0.086697 -0.000952 0.000521 -0.099750 -0.093671 0.266016 0.290174 -0.357939 -0.167261 0.522641 -0.201636 -0.120511 0.114723 0.002703 0.248725 -0.020500 0.00000 7.00113861e-01 -1.18242275e+00 7.72630687e-01 2.87686692e+02 -6.22612411e+00 1.66174434e+02 1.25476732e+01 -4.86232994e-01 1.18154889e+02 -9.8226 -0.0004 0.0007 0.0008 4.2540 11.3629 19.5827 26.0777 38.0564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6271 25.8678 38.0332 56.6699 92.5116 102.2388 111.0685 118.8957 137.2327 174.4323 231.7000 235.9546 259.9011 286.4577 292.8319 306.0632 344.6735 360.3421 403.0729 409.7370 431.6604 444.1786 474.6695 514.9511 546.4408 557.0673 573.3407 591.6181 618.2933 694.5546 709.8195 730.6733 753.8366 815.0060 823.6498 846.6915 864.1430 885.3012 892.4943 915.8992 923.3298 938.2032 966.1282 969.4020 985.0408 998.2990 1014.7327 1032.9876 1081.2302 1083.3021 1091.0746 1100.5924 1128.8471 1132.9249 1161.5905 1181.0562 1212.3446 1226.8299 1235.4801 1247.6819 1254.3676 1280.9437 1285.4522 1294.7874 1305.3153 1332.9030 1334.3660 1339.1219 1344.4297 1353.5599 1376.9020 1378.6289 1388.4466 1418.0579 1438.4317 1447.3532 1451.2858 1456.3549 1457.9226 1470.7817 1475.0259 1505.8120 1579.4700 1598.6891 1618.2648 1667.4628 2954.2750 2957.0391 2978.1979 2979.0895 3002.1042 3002.4313 3016.2467 3019.0470 3040.1097 3048.1541 3063.5256 3070.5215 3090.8841 3096.6589 3109.9656 3116.6655 3136.6839 3146.5092 3469.8214 4.9169 5.8412 3.7770 3.9813 3.8981 2.8201 3.3467 1.0844 2.7703 3.0368 5.4093 2.9882 3.5108 1.3032 2.5498 2.4610 2.7272 2.4970 3.9742 2.8134 2.5051 3.5018 3.2720 3.5683 4.9567 3.2283 3.2045 4.4467 2.6986 4.1686 2.7961 3.9536 3.6951 1.5077 1.5643 1.7291 2.5508 1.9351 1.8853 2.7725 1.5625 2.7382 1.3505 1.9097 1.1524 2.3493 2.7449 1.7026 3.2314 1.8850 1.8309 3.3568 1.9106 1.1768 1.4453 1.4793 1.8062 1.3326 1.5369 1.3011 1.8628 1.2228 1.4659 1.4812 1.4479 1.4311 1.4614 1.4905 1.3896 1.6852 2.3803 1.2752 3.3358 3.2448 1.1359 1.0867 1.1282 1.0845 1.0535 1.0870 1.0939 2.6931 6.5127 7.3224 6.4738 6.0674 1.0644 1.0642 1.0653 1.0611 1.0414 1.0539 1.0937 1.0951 1.0984 1.1042 1.1025 1.0898 1.0965 1.0906 1.0881 1.0903 1.1010 1.0948 1.0686 0.0009 0.0023 0.0032 0.0075 0.0197 0.0174 0.0243 0.0090 0.0307 0.0544 0.1711 0.0980 0.1397 0.0630 0.1288 0.1358 0.1909 0.1910 0.3804 0.2783 0.2750 0.4071 0.4344 0.5575 0.8720 0.5902 0.6206 0.9170 0.6078 1.1848 0.8300 1.2436 1.2372 0.5901 0.6252 0.7303 1.1223 0.8936 0.8848 1.3703 0.7849 1.4200 0.7427 1.0574 0.6588 1.3795 1.6653 1.0704 2.2257 1.3033 1.2842 2.3957 1.4345 0.8899 1.1490 1.2157 1.5641 1.1817 1.3822 1.1933 1.7269 1.1821 1.4271 1.4631 1.4535 1.4980 1.5331 1.5748 1.4799 1.8191 2.6589 1.4280 3.7889 3.8443 1.3848 1.3413 1.4001 1.3553 1.3193 1.3855 1.4023 3.5979 9.5726 11.0263 9.9887 9.9396 5.4734 5.4826 5.5673 5.5487 5.5300 5.5975 5.8623 5.8808 5.9814 6.0446 6.0966 6.0539 6.1719 6.1616 6.2003 6.2400 6.3822 6.3863 7.5802 0.6677 2.9755 2.2903 1.7375 0.7302 0.4079 4.7130 2.6874 1.0010 0.4736 2.5036 3.8180 9.2836 101.3504 17.8686 17.6593 2.0952 11.8705 7.4354 0.8376 6.6058 2.4348 5.6518 19.3175 2.2962 3.8088 6.2312 0.8479 1.4725 5.0677 0.7616 0.2272 0.9224 22.1778 13.4291 7.7098 5.7250 12.8277 10.2094 5.5364 4.9564 2.6233 8.7574 16.1736 53.0441 1.4714 27.7067 9.8027 2.9262 0.3949 2.1100 32.6598 2.0298 3.1156 0.1056 5.3498 1.9120 24.3410 11.7853 4.6872 21.1052 16.1586 75.3471 7.2493 8.2921 9.7407 1.0796 54.2022 2.2008 5.5789 101.4765 55.3955 27.6693 7.6005 38.1465 22.7650 1.2619 16.5328 17.3463 11.5428 11.5012 29.7369 10.7623 173.6473 1.1356 4.9448 32.2223 23.0426 42.5192 29.5508 12.8822 21.3099 59.4963 11.4560 82.4842 68.0364 4.4752 22.1194 12.0093 23.1059 21.8546 12.0320 10.1492 16.5032 7.6414 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.16 -0.08 0.10 0.13 0.15 0.01 -0.04 -0.03 -0.07 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