Gaussian 09 GINC-KIMIK2028 CBGUSER 000063374 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:6,12,21,18,19,17,20,13,14,15,16,5,4,7,9,10,11,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:39O1NN2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s2;s5;s8;s3s10;s7;s9;s9;s10;s11;s15;s13;s14;s16s17;s18s19;s4;s5;s5;s6;s6;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3714.inp" -scrdir="/scratch/" chk=000063374.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 000063374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 4 7 8 7 11 5 6 22 9 23 24 25 26 27 12 10 13 14 11 15 16 28 29 30 18 31 19 32 17 33 20 34 20 35 21 36 21 37 38 39 1.2279 1.4622 1.3935 1.4033 1.2966 1.4009 1.5397 1.5287 1.091 1.5099 1.0999 1.0934 1.0957 1.093 1.0962 1.5103 1.4784 1.3858 1.3859 1.3971 1.3995 1.3996 1.0936 1.093 1.0949 1.3949 1.0862 1.3949 1.086 1.3941 1.0864 1.3959 1.0875 1.3931 1.0862 1.395 1.0861 1.3948 1.086 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 7 7 2 2 2 5 5 6 4 4 4 9 9 23 4 4 4 25 25 26 2 2 3 1 1 2 5 5 13 8 8 11 3 3 10 7 7 7 28 28 29 9 9 18 9 9 19 10 10 17 11 11 20 15 15 20 13 13 21 14 14 21 16 16 17 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 11 5 6 22 6 22 22 9 23 24 23 24 24 25 26 27 26 27 27 3 12 12 2 10 10 13 14 14 11 15 15 10 16 16 28 29 30 29 30 30 18 31 31 19 32 32 17 33 33 20 34 34 20 35 35 21 36 36 21 37 37 17 38 38 19 39 39 120.8667 117.8153 121.3179 118.3899 109.5211 108.3409 112.3446 112.52 108.0793 106.0484 113.6087 108.1014 114.8692 107.2495 108.6065 103.6766 111.0585 113.7167 109.774 108.0342 107.4849 106.4918 124.2103 118.12 117.6697 125.5793 119.1913 115.2293 119.3442 119.3485 121.3073 118.6737 120.5514 120.7748 122.1787 118.9467 118.8746 110.3415 110.5198 109.9305 110.3193 107.8372 107.8191 119.3402 121.2579 119.4016 119.3483 121.2869 119.3645 119.7075 121.3844 118.9081 120.595 120.2165 119.1885 120.0268 119.9897 119.9835 120.0099 120.0011 119.989 119.9998 119.9939 120.0063 120.0213 119.9621 120.0166 119.9945 120.0052 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 7 7 8 8 8 4 4 8 8 4 4 7 7 11 11 7 7 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 22 22 22 4 4 23 23 24 24 2 2 2 3 3 3 1 1 2 2 5 5 14 14 5 5 13 13 8 8 15 15 8 8 11 11 3 3 10 10 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 15 15 35 35 13 13 36 36 14 14 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 7 7 7 7 8 8 8 8 7 7 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 6 22 5 6 22 3 12 3 12 1 10 1 10 2 12 10 16 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 13 14 13 14 13 14 28 29 30 28 29 30 11 15 11 15 18 31 18 31 19 32 19 32 3 16 3 16 17 33 17 33 20 34 20 34 21 36 21 36 21 37 21 37 20 35 20 35 17 38 17 38 16 38 16 38 19 39 19 39 18 39 18 39 119.708 -117.2233 -0.4057 -60.2354 62.8333 179.651 -179.9844 0.0496 -0.0431 179.991 0.1113 -179.9841 -179.8317 0.0728 0.0015 179.9675 0.0033 179.9986 -78.3205 162.7759 47.5813 161.121 42.2174 -72.9772 44.3666 -74.5371 170.2683 51.8202 -70.2862 170.5419 173.0552 50.9488 -68.2231 -68.9854 168.9082 49.7363 -90.0171 89.9877 29.3733 -150.6219 140.8279 -39.1673 60.822 -61.4674 179.6332 -119.1462 118.5644 -0.3349 179.8445 -0.1431 -0.0665 179.9458 -179.9887 0.2074 0.0063 -179.7975 -179.9981 0.1696 0.0069 -179.8254 0.0309 -179.9645 -179.9815 0.0231 179.9797 -0.0122 -0.0077 -179.9996 179.9878 -0.0041 -0.0167 179.9914 -0.0188 -179.9421 179.7887 -0.1345 -0.0076 -179.9845 179.8279 -0.149 -0.0145 -179.9923 179.9775 -0.0003 -0.0052 -179.9979 179.9868 -0.0059 0.0209 -179.9864 179.9987 -0.0086 0.0181 -179.9652 179.9414 -0.0419 -0.0048 179.9785 179.9721 -0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11914 LenP2D= 38508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.57D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00279 0.00532 0.00628 0.00946 0.01384 0.01450 0.01594 0.01714 0.01778 0.01878 0.02040 0.02119 0.02123 0.02131 0.02154 0.02156 0.02158 0.02160 0.02161 0.02166 0.02175 0.02181 0.02215 0.02226 0.02266 0.02356 0.04216 0.04443 0.04626 0.05220 0.05392 0.05538 0.05721 0.06206 0.06976 0.07579 0.08437 0.12640 0.14911 0.15647 0.15887 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16006 0.16036 0.16057 0.16147 0.18188 0.20094 0.21730 0.21974 0.22000 0.22029 0.22586 0.23278 0.24440 0.24602 0.24784 0.24987 0.25087 0.25457 0.26831 0.27819 0.29855 0.31025 0.31298 0.33137 0.33836 0.34054 0.34141 0.34261 0.34269 0.34426 0.34503 0.34679 0.34814 0.35114 0.35233 0.35249 0.35261 0.35270 0.35271 0.35279 0.35289 0.35452 0.37036 0.39681 0.40493 0.42035 0.42328 0.42990 0.43656 0.45006 0.45478 0.46053 0.46129 0.46352 0.46507 0.46988 0.47801 0.48981 0.52191 0.65259 0.88448 RFO step: Lambda=-1.39826688D-07. 1 2 3 0.00163999 0.00000102 0.00000000 0.00000058 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.40313 2.85082 2.67626 2.71059 2.50918 2.65204 2.95301 2.92016 2.07988 2.87342 2.09252 2.08211 2.08811 2.07972 2.08897 2.86061 2.78272 2.68333 2.68188 2.70070 2.68395 2.68963 2.08969 2.08861 2.07707 2.67097 2.07529 2.67080 2.07244 2.65297 2.06895 2.65310 2.06754 2.69366 2.06961 2.67315 2.07139 2.67230 2.07096 2.07061 2.07073 2.11580 2.05338 2.11401 2.07355 1.96029 1.94126 1.84349 1.96227 1.86575 1.88342 1.97313 1.84782 1.89281 1.92192 1.94294 1.88063 1.93352 1.93815 1.90776 1.89871 1.88562 1.89901 2.15722 2.08796 2.03799 2.11516 2.15834 2.00969 2.10906 2.10741 2.06640 2.08709 2.09687 2.09923 2.12436 2.07633 2.08249 1.96510 1.95172 1.86427 1.88988 1.89342 1.89763 2.11149 2.08393 2.08765 2.10899 2.08127 2.09286 2.09188 2.06396 2.12735 2.09340 2.06119 2.12860 2.09468 2.09671 2.09179 2.09510 2.09372 2.09433 2.09818 2.09086 2.09415 2.10469 2.09060 2.08790 2.08619 2.09829 2.09868 2.03209 -2.03444 0.00449 -1.11226 1.10440 -3.13986 3.10847 -0.03880 -0.03027 3.10564 0.03582 -3.10705 -3.10852 0.03180 0.00745 -3.12861 0.01104 -3.13435 -1.02696 -3.13249 1.13648 3.05087 0.94533 -1.06888 0.98720 -1.11833 -3.13254 0.94031 -1.17168 3.01620 -3.12729 1.04390 -1.05141 -1.07407 3.09712 1.00181 -1.48107 1.63277 0.58176 -2.58758 2.66643 -0.50291 1.07359 -1.05893 -3.13301 -2.07330 2.07737 0.00328 3.12618 -0.01699 -0.01410 3.12591 3.10981 -0.04783 -0.00467 3.12087 -3.10982 0.04369 0.00469 -3.12499 -0.00701 3.13840 3.13616 -0.00162 -3.13795 0.00140 0.00206 3.14140 -3.13792 0.00266 -0.00003 3.14054 -0.00028 3.13347 -3.12578 0.00796 0.00024 -3.13990 3.12983 -0.01030 -0.00085 3.13965 -3.14011 0.00040 0.00124 -3.14090 -3.13929 0.00176 -0.00081 3.14133 -3.14131 0.00082 0.00527 3.13947 -3.12847 0.00572 -0.00526 -3.13945 3.13487 0.00068 0.00008 0.00011 0.00007 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 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-0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00007 -0.00007 -0.00008 0.00013 0.00009 0.00012 0.00008 -0.00007 -0.00003 0.00003 0.00007 0.00011 0.00023 0.00014 0.00002 -0.00002 0.00006 0.00002 0.00004 0.00016 -0.00001 -0.00002 0.00002 -0.00006 -0.00001 -0.00004 -0.00005 -0.00008 0.00001 0.00006 0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00010 0.00011 -0.00002 0.00003 -0.00008 -0.00002 -0.00004 0.00008 0.00015 -0.00010 0.00000 -0.00008 0.00003 -0.00010 0.00007 0.00007 -0.00011 0.00002 -0.00007 0.00002 0.00007 0.00008 -0.00006 -0.00014 0.00019 -0.00016 0.00013 0.00003 0.00000 0.00006 -0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00004 -0.00012 0.00005 0.00011 0.00003 -0.00006 0.00003 0.00002 -0.00008 0.00006 0.00001 -0.00011 0.00011 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00199 0.00203 0.00187 0.00174 0.00178 0.00162 -0.00079 -0.00050 -0.00053 -0.00024 -0.00044 0.00074 -0.00069 0.00050 0.00019 -0.00009 0.00014 0.00010 -0.00001 0.00017 0.00011 0.00002 0.00019 0.00013 -0.00001 0.00017 0.00011 0.00031 0.00035 0.00028 0.00026 0.00030 0.00022 0.00043 0.00047 0.00040 0.00062 0.00062 0.00045 0.00045 0.00052 0.00052 0.00013 0.00028 0.00017 0.00040 0.00055 0.00045 0.00104 0.00098 -0.00018 -0.00024 -0.00013 -0.00027 -0.00013 -0.00027 0.00018 0.00022 0.00019 0.00022 -0.00014 -0.00010 -0.00008 -0.00003 0.00003 0.00006 -0.00003 -0.00001 0.00010 0.00011 0.00006 0.00006 -0.00003 0.00000 0.00011 0.00014 -0.00008 -0.00019 -0.00012 -0.00023 0.00008 0.00010 0.00005 0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00006 -0.00008 -0.00007 -0.00009 0.00014 0.00009 0.00011 0.00006 -0.00008 -0.00004 0.00003 0.00008 2.40324 2.85105 2.67640 2.71061 2.50916 2.65210 2.95303 2.92020 2.08004 2.87342 2.09250 2.08213 2.08805 2.07971 2.08893 2.86056 2.78263 2.68334 2.68194 2.70073 2.68395 2.68959 2.08972 2.08859 2.07708 2.67097 2.07531 2.67077 2.07245 2.65302 2.06895 2.65311 2.06754 2.69361 2.06959 2.67313 2.07139 2.67234 2.07095 2.07063 2.07073 2.11570 2.05349 2.11399 2.07359 1.96022 1.94124 1.84345 1.96236 1.86590 1.88332 1.97313 1.84774 1.89285 1.92182 1.94301 1.88070 1.93341 1.93818 1.90768 1.89873 1.88568 1.89910 2.15716 2.08782 2.03819 2.11500 2.15847 2.00972 2.10905 2.10746 2.06634 2.08710 2.09689 2.09919 2.12434 2.07631 2.08253 1.96512 1.95171 1.86424 1.88976 1.89347 1.89774 2.11153 2.08387 2.08767 2.10901 2.08119 2.09293 2.09188 2.06385 2.12745 2.09338 2.06117 2.12864 2.09467 2.09670 2.09181 2.09510 2.09372 2.09434 2.09819 2.09084 2.09416 2.10471 2.09054 2.08793 2.08618 2.09828 2.09871 2.03408 -2.03241 0.00636 -1.11051 1.10618 -3.13823 3.10768 -0.03929 -0.03080 3.10540 0.03538 -3.10630 -3.10921 0.03229 0.00765 -3.12870 0.01118 -3.13425 -1.02696 -3.13232 1.13660 3.05088 0.94552 -1.06874 0.98719 -1.11817 -3.13243 0.94063 -1.17133 3.01647 -3.12704 1.04419 -1.05119 -1.07364 3.09759 1.00221 -1.48045 1.63339 0.58220 -2.58713 2.66695 -0.50239 1.07372 -1.05865 -3.13284 -2.07290 2.07792 0.00373 3.12722 -0.01602 -0.01428 3.12567 3.10969 -0.04810 -0.00480 3.12060 -3.10964 0.04391 0.00487 -3.12477 -0.00715 3.13830 3.13609 -0.00165 -3.13792 0.00145 0.00202 3.14139 -3.13782 0.00276 0.00002 3.14060 -0.00031 3.13347 -3.12567 0.00810 0.00015 -3.14009 3.12971 -0.01053 -0.00077 3.13975 -3.14005 0.00046 0.00123 -3.14089 -3.13931 0.00176 -0.00087 3.14125 -3.14139 0.00073 0.00541 3.13956 -3.12836 0.00579 -0.00534 -3.13949 3.13490 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000018 0.005665 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.541762e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 4 7 8 7 11 5 6 22 9 23 24 25 26 27 12 10 13 14 11 15 16 28 29 30 18 31 19 32 17 33 20 34 20 35 21 36 21 37 38 39 1.2717 1.5086 1.4162 1.4344 1.3278 1.4034 1.5627 1.5453 1.1006 1.5205 1.1073 1.1018 1.105 1.1005 1.1054 1.5138 1.4726 1.42 1.4192 1.4291 1.4203 1.4233 1.1058 1.1052 1.0991 1.4134 1.0982 1.4133 1.0967 1.4039 1.0948 1.404 1.0941 1.4254 1.0952 1.4146 1.0961 1.4141 1.0959 1.0957 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 7 7 2 2 2 5 5 6 4 4 4 9 9 23 4 4 4 25 25 26 2 2 3 1 1 2 5 5 13 8 8 11 3 3 10 7 7 7 28 28 29 9 9 18 9 9 19 10 10 17 11 11 20 15 15 20 13 13 21 14 14 21 16 16 17 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 11 5 6 22 6 22 22 9 23 24 23 24 24 25 26 27 26 27 27 3 12 12 2 10 10 13 14 14 11 15 15 10 16 16 28 29 30 29 30 30 18 31 31 19 32 32 17 33 33 20 34 34 20 35 35 21 36 36 21 37 37 17 38 38 19 39 39 121.2263 117.6499 121.1236 118.8059 112.3166 111.226 105.6243 112.43 106.8996 107.912 113.0519 105.8721 108.4502 110.118 111.3225 107.7522 110.7827 111.0481 109.3064 108.7882 108.0379 108.8054 123.5995 119.6314 116.7683 121.1899 123.6635 115.1465 120.8401 120.7456 118.3957 119.5815 120.1416 120.2768 121.7167 118.9649 119.318 112.592 111.8254 106.8148 108.2823 108.4851 108.7261 120.9797 119.4007 119.6133 120.8362 119.2481 119.9122 119.8558 118.256 121.888 119.943 118.0974 121.9596 120.0166 120.1324 119.851 120.0404 119.9616 119.9965 120.2168 119.7972 119.9859 120.5897 119.7823 119.6279 119.5299 120.2231 120.2457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 7 8 8 8 4 4 8 8 4 4 7 7 11 11 7 7 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 22 22 22 4 4 23 23 24 24 2 2 2 3 3 3 1 1 2 2 5 5 14 14 5 5 13 13 8 8 15 15 8 8 11 11 3 3 10 10 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 15 15 35 35 13 13 36 36 14 14 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 7 7 7 7 8 8 8 8 7 7 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 5 6 22 5 6 22 3 12 3 12 1 10 1 10 2 12 10 16 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 13 14 13 14 13 14 28 29 30 28 29 30 11 15 11 15 18 31 18 31 19 32 19 32 3 16 3 16 17 33 17 33 20 34 20 34 21 36 21 36 21 37 21 37 20 35 20 35 17 38 17 38 16 38 16 38 19 39 19 39 18 39 18 116.4301 -116.5647 0.2572 -63.7276 63.2776 -179.9005 178.1025 -2.2229 -1.7343 177.9402 2.0526 -178.0206 -178.105 1.8219 0.427 -179.2562 0.6326 -179.5852 -58.8404 -179.4786 65.1157 174.8018 54.1636 -61.2421 56.5624 -64.0758 -179.4815 53.876 -67.1322 172.8153 -179.1807 59.811 -60.2415 -61.5399 177.4519 57.3994 -84.8591 93.5511 33.3323 -148.2576 152.7751 -28.8147 61.5124 -60.6721 -179.5084 -118.7912 119.0243 0.188 179.1168 -0.9735 -0.808 179.1016 178.1792 -2.7405 -0.2675 178.8128 -178.1798 2.5032 0.2685 -179.0486 -0.4016 179.8169 179.6889 -0.0926 -179.7912 0.0799 0.1179 179.989 -179.7894 0.1522 -0.0019 179.9398 -0.0159 179.5346 -179.0942 0.4562 0.0136 -179.9028 179.3261 -0.5903 -0.0485 179.889 -179.9148 0.0227 0.0713 -179.9601 -179.868 0.1006 -0.0464 179.9849 -179.984 0.0473 0.3022 179.8782 -179.2481 0.328 -0.3014 -179.8773 179.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:6,12,21,18,19,17,20,13,14,15,16,5,4,7,9,10,11,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:39O1NN2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s2;s5;s8;s3s10;s7;s9;s9;s10;s11;s15;s13;s14;s16s17;s18s19;s4;s5;s5;s6;s6;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341392 0.000000 4.082242 2.377947 0.000000 2.815463 1.462188 3.697097 0.000000 2.921445 2.452166 4.630297 1.539667 0.000000 2.945700 2.425235 4.586348 1.528730 2.551584 0.000000 3.587445 1.393529 1.296552 2.484083 3.535804 3.491462 0.000000 1.227926 1.403278 2.854705 2.453991 2.963562 2.958248 2.438033 0.000000 4.054512 3.158169 4.795221 2.551971 1.509927 3.880471 3.787567 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0.92006 0.78423 -0.16801 -0.19918 0.14658 1.17424 0.81370 0.74986 0.46981 0.88893 0.85415 0.91103 0.04368 0.07710 -0.08079 1.17431 0.81378 0.76513 0.35746 0.88131 0.86514 0.86826 0.02454 0.10705 0.11057 1.17414 0.81424 0.72639 0.71290 0.91615 0.94285 0.89866 0.19159 0.22691 0.20883 1.17434 0.81400 0.75106 0.53263 0.91156 0.93838 0.79301 0.09047 0.20482 0.23981 1.17434 0.81398 0.75291 0.53128 0.92470 0.92636 0.79194 0.21679 0.02278 0.24062 1.17435 0.81397 0.75448 0.54709 0.87726 0.83951 0.91212 0.06536 0.17220 0.18149 1.17435 0.81398 0.75499 0.53336 0.88011 0.83930 0.91171 0.08080 0.20878 0.16468 1.17436 0.81410 0.75450 0.52413 0.89670 0.83201 0.90149 0.12775 0.10957 0.11150 1.17438 0.81411 0.75647 0.50398 0.92303 0.92259 0.77832 0.17314 -0.04445 0.22994 1.17438 0.81409 0.75627 0.51040 0.90581 0.94411 0.77437 0.00809 0.13916 0.21513 1.17439 0.81409 0.75836 0.51153 0.89782 0.83551 0.88809 0.15741 0.17223 0.00561 1.17438 0.81414 0.75494 0.51814 0.90822 0.93569 0.78370 0.05593 0.09144 0.21088 0.52341 0.21116 0.51586 0.27085 0.51134 0.19140 0.51350 0.26504 0.50924 0.20466 0.51487 0.26413 0.51278 0.25478 0.51051 0.23005 0.50831 0.21190 0.52123 0.23637 0.52042 0.23067 0.51420 0.21160 0.51628 0.22168 0.51999 0.24251 0.52107 0.24831 0.52073 0.24554 0.51998 0.24207 0.52040 0.24571 -1.3970 -0.0301 1.4984 2.0488 -109.9111 -118.5544 -126.1780 6.4340 -7.6963 -6.4312 8.3034 -0.3399 -7.9635 6.4340 -7.6963 -6.4312 35.1090 22.9388 -2.0154 -12.6676 32.7116 -5.0522 13.5890 2.1421 5.6875 -1.3376 -5207.2912 -1606.7502 -1089.7093 103.1540 -165.2616 -40.9024 -16.7841 -24.8847 -5.1197 -1117.5119 -1152.0059 -476.9730 20.6380 36.0926 8.2532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:6,12,21,18,19,17,20,13,14,15,16,5,4,7,9,10,11,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:39O1NN2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s2;s5;s8;s3s10;s7;s9;s9;s10;s11;s15;s13;s14;s16s17;s18s19;s4;s5;s5;s6;s6;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358798 0.000000 4.166016 2.418666 0.000000 2.804405 1.508588 3.787108 0.000000 2.997906 2.551099 4.769074 1.562668 0.000000 2.999139 2.520266 4.718114 1.545282 2.583129 0.000000 3.642813 1.416213 1.327803 2.548860 3.627502 3.599216 0.000000 1.271682 1.434384 2.895197 2.518270 3.120556 3.084873 2.482563 0.000000 3.880153 3.056543 4.696696 2.571927 1.520549 3.940568 3.692567 3.712281 0.000000 2.421078 2.453764 2.474028 3.839500 4.481542 4.418847 2.795040 1.472550 4.780075 0.000000 3.688794 2.788196 1.403397 4.296214 5.124378 5.055626 2.351244 2.507724 5.167492 1.429148 0.000000 4.891280 2.533188 2.421793 2.947276 4.005415 4.019260 1.513768 3.861812 3.896229 4.308537 3.725083 0.000000 5.227916 4.028854 5.378179 3.379566 2.557747 4.718615 4.331522 4.950215 1.419958 5.958138 6.111732 4.026587 0.000000 3.841414 3.353220 4.525873 3.455496 2.555890 4.837451 3.868670 3.609252 1.419189 4.345296 4.736955 4.393871 2.438660 0.000000 2.895693 3.767914 3.764298 5.022707 5.478022 5.409117 4.214422 2.507192 5.817916 1.420287 2.471120 5.727486 7.093802 5.205689 0.000000 4.879498 4.211338 2.435140 5.719036 6.510944 6.430133 3.642574 3.807642 6.451342 2.461756 1.423293 4.854684 7.358757 5.852298 2.842186 0.000000 4.297662 4.897027 4.242981 6.264152 6.774668 6.693454 5.032128 3.791661 6.965534 2.444047 2.839766 6.500292 8.174160 6.222548 1.403893 2.457588 0.000000 6.255249 4.990428 5.846149 4.626000 3.860398 6.049452 5.015246 5.859769 2.465798 6.639154 6.609384 4.617985 1.413416 2.822644 7.741250 7.699910 8.673412 0.000000 5.149359 4.460444 5.070269 4.680751 3.857822 6.141915 4.619374 4.777422 2.463302 5.235870 5.359752 4.941127 2.819144 1.413327 6.053403 6.271643 6.860058 2.443895 0.000000 5.115663 5.070703 3.719656 6.552714 7.214800 7.128081 4.798577 4.296538 7.236319 2.824008 2.447788 6.129451 8.287199 6.501018 2.450486 1.403960 1.425422 8.651569 6.954711 0.000000 6.225859 5.173398 5.706737 5.166073 4.372651 6.662329 5.143318 5.789993 2.852474 6.328271 6.274368 5.043769 2.449605 2.451313 7.286796 7.201447 8.083552 1.414568 1.414121 8.042048 0.000000 3.869744 2.093225 3.871082 1.100625 2.157139 2.155328 2.543705 3.396407 2.753783 4.546650 4.698534 2.328400 3.089797 3.812403 5.843579 6.087023 6.989018 4.281306 4.828804 7.088364 5.025590 0.000000 3.847955 3.464167 5.709674 2.148150 1.107312 2.724126 4.484612 4.105712 2.167132 5.515523 6.153086 4.606275 2.713434 3.409785 6.494407 7.556721 7.818542 4.103296 4.593441 8.279794 4.874938 2.457422 0.000000 2.329084 2.825569 5.078617 2.178465 1.101805 2.819758 4.100702 2.852554 2.178168 4.220728 5.133061 4.787804 3.432655 2.711545 4.976697 6.466921 6.327130 4.617234 4.107102 6.966853 4.889925 3.062907 1.784405 0.000000 3.532526 2.738580 4.512414 2.195587 3.543580 1.104979 3.507732 3.364838 4.757674 4.464906 4.914015 3.865579 5.450192 5.592511 5.488742 6.211607 6.657655 6.715049 6.830515 6.965008 7.323063 2.512451 3.740088 3.829444 0.000000 2.379137 2.844943 5.077531 2.195603 2.843343 1.100543 4.118977 2.866946 4.282948 4.205997 5.114898 4.832256 5.281735 4.977374 4.949416 6.435395 6.288231 6.601103 6.358816 6.926476 7.064636 3.081401 3.076822 2.634911 1.793181 0.000000 3.911400 3.466071 5.666341 2.177020 2.822051 1.105435 4.461813 4.119964 4.204522 5.494641 6.108583 4.598499 4.756551 5.310444 6.474356 7.496918 7.779179 6.147382 6.585401 8.223019 6.945150 2.463140 2.505001 3.182317 1.788692 1.793745 0.000000 5.158762 2.884791 3.169862 2.931780 4.197929 3.642666 2.190999 4.251907 4.399379 4.855378 4.396408 1.105817 4.467371 5.136112 6.256534 5.549746 7.095314 5.240564 5.821425 6.789823 5.869758 2.150545 4.597285 5.021732 3.302574 4.586124 4.089049 0.000000 5.111887 2.867192 3.162664 2.941561 3.610460 4.233999 2.181076 4.216429 3.200553 4.826071 4.380321 1.105243 3.056556 3.809639 6.224353 5.539687 7.069256 3.566683 4.229999 6.773474 4.124362 2.194233 4.129615 4.519297 4.334383 5.066907 4.648442 1.791981 0.000000 5.731034 3.409304 2.433407 4.024742 5.047790 5.053547 2.112400 4.594554 4.777782 4.734031 3.836566 1.099139 4.806743 5.092536 6.113208 4.706470 6.676181 5.146124 5.413637 6.073611 5.439133 3.422277 5.677598 5.798807 4.786422 5.838187 5.656729 1.789322 1.791561 0.000000 5.660233 4.384567 5.887240 3.423929 2.761217 4.543771 4.712704 5.438557 2.180221 6.565156 6.722843 4.179607 1.098194 3.435148 7.752737 8.027408 8.888195 2.176648 3.917227 9.005939 3.441973 2.928616 2.514515 3.758405 5.248137 5.235177 4.350318 4.358001 3.228849 5.016529 0.000000 3.102067 3.210796 4.425344 3.552097 2.755122 4.757409 3.925588 3.018101 2.176631 3.670893 4.312396 4.788763 3.432858 1.096689 4.326715 5.380914 5.378879 3.919270 2.178551 5.833348 3.443693 4.174259 3.728343 2.494621 5.504265 4.670704 5.368558 5.511718 4.426817 5.491280 4.341732 0.000000 2.565896 4.111009 4.635805 5.130748 5.403905 5.344901 4.854191 2.695798 5.901015 2.165221 3.450338 6.352067 7.262121 5.328479 1.094839 3.936664 2.189406 8.004262 6.297586 3.456445 7.586147 6.079180 6.350203 4.712904 5.553721 4.689644 6.349157 6.804570 6.767091 6.873210 7.890739 4.345711 0.000000 5.822459 4.815604 2.631357 6.292992 7.152179 7.071755 3.954477 4.671099 6.971618 3.442474 2.165552 4.902990 7.716842 6.407810 3.936004 1.094094 3.461375 7.935087 6.665274 2.189586 7.441376 6.491707 8.172303 7.240278 6.772289 7.209461 8.102681 5.619695 5.619219 4.509707 8.365399 6.083119 5.030240 0.000000 4.973916 5.881848 5.338043 7.186726 7.608334 7.525570 6.106659 4.675872 7.831665 3.439099 3.934909 7.584922 9.087517 7.027601 2.171182 3.445024 1.095188 9.580302 7.648826 2.187540 8.929486 7.972303 8.633747 7.052347 7.516634 7.008671 8.596146 8.163757 8.135962 7.771252 9.820975 6.107888 2.532099 4.364832 0.000000 7.272071 5.876174 6.623412 5.419028 4.735236 6.782195 5.784237 6.850463 3.455652 7.629390 7.503783 5.144144 2.178704 3.918737 8.776023 8.568066 9.683782 1.096135 3.438657 9.586574 2.180117 4.909571 4.807362 5.568065 7.399465 7.425924 6.765655 5.677067 4.045305 5.574211 2.503528 5.015329 9.068836 8.711665 10.612034 0.000000 5.517070 5.058718 5.362048 5.500208 4.731278 6.926954 5.160404 5.140637 3.452291 5.341604 5.445566 5.648723 3.915032 2.176665 5.964398 6.152982 6.605553 3.438463 1.095905 6.689177 2.179411 5.740175 5.540438 4.805359 7.582928 7.038828 7.461875 6.603527 5.052180 6.003087 5.013097 2.504825 6.229638 6.545796 7.306630 4.346523 0.000000 6.190864 6.137489 4.600602 7.628626 8.292556 8.200795 5.767649 5.392244 8.254607 3.919706 3.440863 7.021671 9.267876 7.459907 3.438929 2.167931 2.185566 9.546949 7.799071 1.095721 8.864412 8.127415 9.362790 8.046641 7.994433 8.000890 9.297755 7.694356 7.681594 6.846742 10.010077 6.804513 4.361417 2.527442 2.512235 10.456908 7.440226 0.000000 7.224588 6.147491 6.398899 6.223547 5.468409 7.733429 5.976481 6.740911 3.948256 7.140557 6.969376 5.807269 3.443745 3.445016 8.051269 7.754777 8.725849 2.182257 2.182097 8.587323 1.095784 6.031748 5.951118 5.966372 8.358863 8.146464 8.019097 6.678335 4.893951 6.043794 4.347630 4.349457 8.402814 7.894350 9.546479 2.514167 2.513798 9.323541 0.000000 0.4918950 0.2245234 0.2030771 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13203 NPrTT= 67656 LenC2= 11969 LenP2D= 38630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.99D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.864917487178 -879.793105925996 0.071811561183 -880.130704702648 -0.337598776652 -880.178976850688 -0.048272148040 -880.275292941524 -0.096316090837 -880.281893532864 -0.006600591340 -880.283397743270 -0.001504210406 -880.283609165959 -0.000211422689 -880.283632635646 -0.000023469686 -880.283335878233 0.000296757413 -880.283337313220 -0.000001434988 -880.283337035585 0.000000277636 -880.283337667200 -0.000000631616 -880.283337681772 -0.000000014572 -880.283337682701 -0.000000000929 -880.283337683199 -0.000000000497 -880.283337683201 -0.000000000002 -880.283337683187 0.000000000014 -880.283337683 18 8.771910124841e+02 -5.300374750769e+03 1.916652665539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49630684e-01 -1.18363122e-02 5.89505491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017983272 -0.039979389 -0.044748004 -0.003495326 0.006077697 0.007984292 0.020986849 0.016865407 0.005780216 -0.001537976 -0.018470285 -0.020071490 -0.020053593 -0.003332323 -0.008384217 -0.003890683 -0.014136325 -0.000179160 -0.017847271 -0.001769294 0.014594140 0.033140287 0.033900997 0.021005517 0.020056017 -0.027888906 -0.003589021 -0.015197246 -0.010932452 -0.001614070 -0.000617955 0.008820922 0.014745077 0.003930391 0.002058904 -0.000482259 -0.015313879 0.000677331 0.007460105 0.006592613 0.015834231 -0.003062962 0.006619898 -0.002074373 -0.010809838 0.012694490 0.013223698 0.007936549 0.003690006 -0.006229012 -0.014374173 -0.012523170 -0.001040902 0.005490304 0.005276762 0.011933954 -0.002766494 0.003102969 0.008994394 0.011445832 -0.007153976 0.011441699 0.001818247 0.000683258 0.007968354 0.004329442 -0.002034541 -0.006706487 0.002560959 0.011432607 -0.002340776 0.001398768 0.003667783 -0.000741498 0.005315977 0.003292146 0.002840885 -0.004796662 -0.005809902 -0.003442308 0.002053605 -0.004614177 -0.006435045 0.003988238 -0.008619999 -0.000165240 -0.000553950 0.004582362 0.002398083 -0.000703100 -0.001229114 -0.007288025 0.000244532 0.006032802 -0.001796201 -0.002992883 -0.005475184 -0.005069471 -0.002182342 -0.003186045 0.001140085 0.005330350 0.004065940 -0.000236070 -0.004776408 -0.006673178 0.000027515 0.002158264 0.002353294 0.006234842 -0.001515036 0.004863943 0.004028803 0.001286359 -0.003807932 0.005606584 0.000675297 0.044748004 0.011145178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.304945599333 -880.304999837425 -0.000054238091 -880.304875513531 0.000124323894 -880.304874824086 0.000000689444 -880.304876268680 -0.000001444594 -880.304876587168 -0.000000318488 -880.304876727824 -0.000000140656 -880.304876734239 -0.000000006415 -880.304876734943 -0.000000000704 -880.304876734973 -0.000000000030 -880.304876735027 -0.000000000054 -880.304876735 11 8.758174670228e+02 -5.282376699247e+03 1.908575326835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738615 -14.062012 -13.996006 -10.008597 -9.992670 -9.956770 -9.948877 -9.922865 -9.917944 -9.915806 -9.914085 -9.913680 -9.910489 -9.908506 -9.906817 -9.906654 -9.906306 -9.905075 -9.902999 -9.901657 -9.890507 -0.957433 -0.902856 -0.837567 -0.779846 -0.777694 -0.728753 -0.711112 -0.693090 -0.679922 -0.674294 -0.657523 -0.618416 -0.603025 -0.576242 -0.551002 -0.547233 -0.544696 -0.524764 -0.507266 -0.473676 -0.460459 -0.445335 -0.427853 -0.426170 -0.412415 -0.409868 -0.397044 -0.389875 -0.387145 -0.380810 -0.380351 -0.374702 -0.370548 -0.363020 -0.358935 -0.349000 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0.601153 0.613318 0.621760 0.624716 0.629377 0.645308 0.663914 0.673633 0.676944 0.680600 0.693925 0.713179 0.724242 0.741337 0.746804 0.773803 0.799811 0.825927 0.853330 0.871091 0.882518 0.900672 0.903641 0.909513 0.925996 0.928408 0.938651 0.966578 0.975919 0.984183 1.003994 1.010406 1.031113 1.036546 1.055890 1.081568 1.094320 1.108648 1.120280 1.129323 1.130912 1.157475 1.159772 1.171369 1.178759 1.189160 1.209297 1.226140 1.231574 1.251886 1.270380 1.304263 1.334045 1.393469 1.406836 1.448617 1.482021 1.510505 1.562166 1.776633 22.304714 22.331045 22.444926 22.504585 22.517564 22.556991 22.571973 22.578342 22.611706 22.633217 22.636898 22.655622 22.675615 22.677152 22.686212 22.704199 22.776467 22.780728 31.522899 31.559121 41.594469 29.116940 22.045025 22.044864 15.955543 15.957610 15.959457 15.953583 15.951414 15.955930 15.955509 15.955038 15.955032 15.954132 15.955955 15.954737 15.956137 15.956077 15.954563 15.954643 15.955786 15.956101 2.306545 2.093380 1.962956 1.542997 1.562821 1.522873 1.593432 1.612824 1.572041 1.603800 1.597790 1.478987 1.628961 1.663862 1.519690 1.527667 1.531436 1.451714 1.278738 1.489001 1.061614 1.290546 1.271742 1.196906 1.322301 1.293976 1.395376 1.328926 1.267890 1.408580 1.093029 1.160888 1.160735 1.318038 1.724732 1.392990 1.235091 1.206206 1.240678 1.390801 1.315122 1.396217 1.294358 1.223888 1.358618 1.440486 1.490353 1.331805 1.142640 1.324172 1.863834 2.337422 1.683181 1.720753 1.602407 1.379411 1.415015 1.779530 1.834464 1.192468 1.289598 1.454863 1.747244 1.391155 1.317168 1.243426 1.330361 1.640921 1.378148 1.116171 1.371292 1.188124 1.269590 1.228843 1.165377 1.234031 1.357214 1.172710 1.371841 1.341049 1.389492 1.428062 1.234138 1.700235 1.625138 1.330600 1.349343 1.225757 1.154818 1.607027 1.492763 1.355047 1.482509 1.439332 1.397724 1.387197 1.314248 1.418215 1.410540 1.315041 1.643857 1.454013 1.494707 1.666474 1.517344 1.588942 1.956785 1.740062 1.720317 1.560827 1.722192 1.621892 1.807223 1.911890 1.726771 1.689598 1.948917 1.813710 1.873780 1.767734 1.997419 1.604729 1.627596 1.960311 2.254925 2.014798 2.146713 2.317281 2.043272 2.619101 1.935652 1.852850 1.869530 2.116688 1.985870 2.424857 2.316807 2.047646 2.452642 2.066229 2.164092 2.033914 1.947055 2.142462 2.192785 2.307759 2.869095 2.982415 2.406049 2.021759 1.963455 2.399591 2.005202 2.575328 2.145124 2.357011 2.315049 2.561999 2.496121 2.423408 2.381254 2.535254 2.622591 2.787195 2.783124 2.943870 2.736718 2.871176 2.921287 2.893029 2.758255 2.942937 2.927496 2.949602 3.025976 3.022052 2.943469 3.006920 2.779573 2.859666 2.712847 2.807614 2.693505 2.702941 2.699989 2.707318 2.702258 2.682578 2.842664 2.754675 2.826076 2.774548 2.838261 2.668485 2.803505 2.811866 2.765671 2.869196 2.978447 3.553655 3.337423 3.148278 3.903765 5.237127 57.408883 57.407082 57.407747 57.410109 57.413901 57.406842 57.402058 57.407436 57.404404 57.389835 57.395179 57.388115 57.398466 57.396365 57.386778 57.396690 57.382076 57.382793 80.072303 80.068190 105.841576 8.758174670228D+02 PT3857S Fri Jun 2 12:16:58 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 38 39 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.238302 -0.199378 -0.016810 -0.051305 -0.637268 -0.753046 0.124387 0.192776 0.511016 0.098276 0.032464 -0.812656 -0.450081 -0.395697 -0.337837 -0.362052 -0.246104 -0.231528 -0.241804 -0.215039 -0.247461 0.265430 0.213291 0.297253 0.221456 0.286108 0.220998 0.232444 0.259444 0.279782 0.242395 0.248907 0.274198 0.262036 0.237505 0.230616 0.233734 0.237956 0.233898 0.00000 -9.95677 -9.94888 -9.92286 -9.91794 -9.91581 -9.91409 -9.91368 -9.91049 -9.90851 -9.90682 -9.90665 -9.90631 -9.90507 -9.90300 -9.90166 -9.89051 -0.95743 -0.90286 -0.83757 -0.77985 -0.77769 -0.72875 -0.71111 -0.69309 -0.67992 -0.67429 -0.65752 -0.61842 -0.60302 -0.57624 -0.55100 -0.54723 -0.54470 -0.52476 -0.50727 -0.47368 -0.46046 -0.44533 -0.42785 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0.58768 0.60115 0.61332 0.62176 0.62472 0.62938 0.64531 0.66391 0.67363 0.67694 0.68060 0.69393 0.71318 0.72424 0.74134 0.74680 0.77380 0.79981 0.82593 0.85333 0.87109 0.88252 0.90067 0.90364 0.90951 0.92600 0.92841 0.93865 0.96658 0.97592 0.98418 1.00399 1.01041 1.03111 1.03655 1.05589 1.08157 1.09432 1.10865 1.12028 1.12932 1.13091 1.15748 1.15977 1.17137 1.17876 1.18916 1.20930 1.22614 1.23157 1.25189 1.27038 1.30426 1.33405 1.39347 1.40684 1.44862 1.48202 1.51051 1.56217 1.77663 22.30471 22.33105 22.44493 22.50459 22.51756 22.55699 22.57197 22.57834 22.61171 22.63322 22.63690 22.65562 22.67561 22.67715 22.68621 22.70420 22.77647 22.78073 31.52290 31.55912 41.59447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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0.86549 0.85531 0.86075 0.03428 0.09680 0.10834 1.17417 0.81425 0.72416 0.72923 0.91304 0.93961 0.89175 0.19004 0.22932 0.20329 1.17439 0.81404 0.74969 0.56000 0.87034 0.92391 0.81799 0.13835 0.15761 0.22948 1.17440 0.81402 0.75311 0.55978 0.87801 0.91108 0.82157 0.21343 0.02901 0.23409 1.17439 0.81399 0.75490 0.55949 0.86236 0.83532 0.91079 0.07787 0.16309 0.18047 1.17439 0.81401 0.75478 0.54646 0.86445 0.83350 0.91460 0.09024 0.20061 0.15319 1.17440 0.81414 0.75359 0.54173 0.88381 0.82754 0.89553 0.14031 0.11454 0.10087 1.17442 0.81415 0.75542 0.52066 0.87732 0.90973 0.81564 0.18366 -0.02637 0.20425 1.17442 0.81413 0.75547 0.52730 0.86257 0.92800 0.81191 0.07870 0.10480 0.17710 1.17444 0.81413 0.75828 0.52925 0.88282 0.83101 0.88270 0.15713 0.17911 -0.00064 1.17442 0.81417 0.75479 0.53687 0.86337 0.92952 0.80975 0.08887 0.11767 0.15143 0.52249 0.23589 0.51202 0.28194 0.50689 0.21661 0.50964 0.27125 0.50538 0.21840 0.50992 0.27635 0.50715 0.26250 0.50500 0.23243 0.50603 0.21678 0.51647 0.25338 0.51527 0.23696 0.51011 0.21790 0.51213 0.22831 0.51539 0.25221 0.51623 0.25863 0.51591 0.25662 0.51545 0.25225 0.51584 0.25565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277623 -0.234806 -0.050373 -0.047214 -0.600996 -0.711774 0.164835 0.181129 0.512556 0.148905 0.027648 -0.808855 -0.435811 -0.388498 -0.332671 -0.346230 -0.246464 -0.228868 -0.234406 -0.208215 -0.240874 0.241626 0.206046 0.276505 0.219109 0.276225 0.213721 0.230345 0.262569 0.277189 0.230148 0.247763 0.271988 0.259555 0.232397 0.225133 0.227469 0.232305 0.228513 0.00000 -4.43082466e-01 -5.31273419e-03 6.75134557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1262 -0.0135 1.7160 2.0526 -111.8035 -117.2161 -125.3673 7.3118 -8.7353 -7.1216 6.3255 0.9128 -7.2383 7.3118 -8.7353 -7.1216 51.9443 14.9193 -1.5278 -10.2135 35.2193 5.1834 10.8910 3.8031 5.9484 -1.3972 -4825.7505 -1808.5008 -1197.6637 38.4882 -187.8584 -109.4579 -1.1285 -23.2759 3.1154 -1040.3473 -1050.3648 -521.7884 28.6569 36.7961 -14.7447 0 -880.3048767 6.93E-9 3.262E-5 4.7028324,0.6786694,-5.3815018,5.4361355,-6.4944492,-5.2947191 C01 [X(C18H18N2O1)] -0.4430825 -0.0053127 0.6751346 @ -0.000006097 -0.000073808 -0.000049801 0.000067080 -0.000000250 -0.000069211 -0.000022188 -0.000047889 -0.000015842 -0.000052637 -0.000082074 0.000000653 0.000021271 0.000045529 -0.000024703 -0.000003078 -0.000060017 -0.000008140 0.000008115 0.000106395 0.000101502 0.000007505 0.000196000 0.000025940 0.000010774 -0.000049448 -0.000010020 -0.000029196 -0.000060781 -0.000004174 0.000035661 0.000014111 -0.000002793 0.000009058 0.000000097 -0.000020088 0.000002695 0.000012595 0.000004644 -0.000008704 0.000048469 0.000001487 0.000021798 0.000019294 -0.000000762 -0.000015529 0.000005959 0.000005340 0.000013647 0.000039170 0.000036507 0.000002961 -0.000001671 -0.000007393 0.000005952 -0.000024852 -0.000013050 -0.000013654 -0.000016744 -0.000033739 -0.000021264 -0.000008846 0.000010674 -0.000014255 -0.000021400 0.000038880 0.000006399 0.000003982 0.000000359 0.000014151 -0.000011517 -0.000005313 -0.000004241 0.000014328 -0.000021766 0.000005524 0.000002720 0.000026614 0.000012649 0.000018997 0.000006724 -0.000008840 -0.000008903 -0.000000667 0.000009984 -0.000021870 -0.000002234 -0.000001916 -0.000006323 0.000000773 -0.000000808 -0.000016739 -0.000016147 -0.000010452 -0.000007984 -0.000006042 -0.000012314 0.000002092 0.000011409 -0.000007848 0.000000632 0.000006795 -0.000010732 0.000014826 0.000009258 0.000000227 -0.000013092 -0.000006255 -0.000002164 -0.000009131 0.000011260 -0.000006171 0.000010511 0.000014312 -0.000003360 -0.000012370 0.000005009 260.2053999999998 AuxInfo=1/0/N:6,12,21,18,19,17,20,13,14,15,16,5,4,7,9,10,11,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:39O1NN2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s2;s5;s8;s3s10;s7;s9;s9;s10;s11;s15;s13;s14;s16s17;s18s19;s4;s5;s5;s6;s6;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000063374 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:6,12,21,18,19,17,20,13,14,15,16,5,4,7,9,10,11,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:39O1NN2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s2;s5;s8;s3s10;s7;s9;s9;s10;s11;s15;s13;s14;s16s17;s18s19;s4;s5;s5;s6;s6;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14545.inp" -scrdir="/scratch/" chk=000063374-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000485 0.000070 0.034811 0.014801 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.984937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.6790357176 246 576 246 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:6,12,21,18,19,17,20,13,14,15,16,5,4,7,9,10,11,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:39O1NN2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s2;s5;s8;s3s10;s7;s9;s9;s10;s11;s15;s13;s14;s16s17;s18s19;s4;s5;s5;s6;s6;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358798 0.000000 4.166016 2.418666 0.000000 2.804405 1.508589 3.787108 0.000000 2.997906 2.551100 4.769075 1.562668 0.000000 2.999139 2.520267 4.718115 1.545282 2.583130 0.000000 3.642813 1.416213 1.327803 2.548860 3.627502 3.599216 0.000000 1.271681 1.434384 2.895198 2.518270 3.120556 3.084873 2.482563 0.000000 3.880153 3.056544 4.696697 2.571927 1.520549 3.940568 3.692567 3.712281 0.000000 2.421077 2.453764 2.474028 3.839500 4.481543 4.418847 2.795039 1.472551 4.780076 0.000000 3.688794 2.788196 1.403397 4.296215 5.124378 5.055626 2.351244 2.507725 5.167492 1.429147 0.000000 4.891279 2.533188 2.421794 2.947276 4.005415 4.019260 1.513769 3.861812 3.896229 4.308536 3.725083 0.000000 5.227916 4.028855 5.378180 3.379566 2.557746 4.718616 4.331523 4.950215 1.419958 5.958139 6.111733 4.026587 0.000000 3.841414 3.353220 4.525874 3.455496 2.555889 4.837452 3.868671 3.609251 1.419189 4.345296 4.736956 4.393872 2.438660 0.000000 2.895693 3.767913 3.764297 5.022707 5.478022 5.409116 4.214421 2.507192 5.817916 1.420287 2.471119 5.727485 7.093802 5.205689 0.000000 4.879498 4.211337 2.435139 5.719037 6.510945 6.430133 3.642574 3.807643 6.451342 2.461756 1.423293 4.854684 7.358758 5.852298 2.842186 0.000000 4.297663 4.897027 4.242981 6.264152 6.774669 6.693454 5.032128 3.791662 6.965534 2.444047 2.839765 6.500291 8.174161 6.222548 1.403893 2.457588 0.000000 6.255248 4.990427 5.846149 4.625999 3.860397 6.049451 5.015246 5.859768 2.465797 6.639154 6.609384 4.617985 1.413415 2.822644 7.741249 7.699910 8.673412 0.000000 5.149358 4.460444 5.070269 4.680751 3.857822 6.141915 4.619374 4.777421 2.463302 5.235871 5.359751 4.941126 2.819144 1.413327 6.053402 6.271643 6.860058 2.443895 0.000000 5.115663 5.070703 3.719655 6.552714 7.214801 7.128081 4.798577 4.296538 7.236319 2.824008 2.447787 6.129450 8.287200 6.501018 2.450486 1.403960 1.425422 8.651569 6.954710 0.000000 6.225859 5.173399 5.706738 5.166073 4.372651 6.662330 5.143318 5.789993 2.852474 6.328272 6.274368 5.043769 2.449605 2.451313 7.286796 7.201447 8.083552 1.414569 1.414122 8.042048 0.000000 3.869744 2.093226 3.871082 1.100625 2.157139 2.155329 2.543705 3.396407 2.753784 4.546649 4.698535 2.328400 3.089798 3.812403 5.843578 6.087023 6.989019 4.281306 4.828805 7.088364 5.025590 0.000000 3.847955 3.464167 5.709674 2.148150 1.107312 2.724127 4.484612 4.105711 2.167131 5.515522 6.153085 4.606275 2.713434 3.409784 6.494406 7.556721 7.818542 4.103295 4.593440 8.279793 4.874938 2.457423 0.000000 2.329083 2.825569 5.078617 2.178465 1.101805 2.819758 4.100702 2.852554 2.178168 4.220729 5.133061 4.787803 3.432655 2.711545 4.976697 6.466921 6.327131 4.617233 4.107102 6.966853 4.889925 3.062907 1.784404 0.000000 3.532526 2.738581 4.512414 2.195587 3.543581 1.104979 3.507732 3.364839 4.757674 4.464906 4.914015 3.865579 5.450192 5.592511 5.488742 6.211608 6.657656 6.715048 6.830514 6.965008 7.323063 2.512450 3.740088 3.829444 0.000000 2.379137 2.844943 5.077532 2.195603 2.843344 1.100543 4.118977 2.866946 4.282948 4.205997 5.114898 4.832256 5.281736 4.977374 4.949416 6.435396 6.288232 6.601102 6.358815 6.926476 7.064636 3.081401 3.076822 2.634911 1.793181 0.000000 3.911399 3.466070 5.666341 2.177020 2.822051 1.105435 4.461812 4.119963 4.204522 5.494640 6.108582 4.598499 4.756552 5.310444 6.474355 7.496917 7.779178 6.147381 6.585400 8.223018 6.945150 2.463140 2.505002 3.182316 1.788692 1.793745 0.000000 5.158762 2.884792 3.169862 2.931781 4.197929 3.642666 2.190999 4.251907 4.399379 4.855377 4.396409 1.105817 4.467372 5.136112 6.256534 5.549746 7.095314 5.240564 5.821425 6.789822 5.869759 2.150545 4.597285 5.021731 3.302574 4.586124 4.089049 0.000000 5.111886 2.867192 3.162665 2.941561 3.610460 4.233999 2.181076 4.216429 3.200552 4.826071 4.380321 1.105243 3.056556 3.809639 6.224353 5.539687 7.069256 3.566682 4.229999 6.773474 4.124363 2.194232 4.129615 4.519296 4.334383 5.066907 4.648442 1.791981 0.000000 5.731033 3.409303 2.433407 4.024742 5.047789 5.053547 2.112400 4.594554 4.777782 4.734030 3.836567 1.099139 4.806743 5.092536 6.113208 4.706470 6.676181 5.146124 5.413637 6.073610 5.439133 3.422276 5.677598 5.798807 4.786422 5.838187 5.656728 1.789322 1.791561 0.000000 5.660233 4.384567 5.887240 3.423929 2.761216 4.543772 4.712704 5.438556 2.180221 6.565156 6.722844 4.179608 1.098194 3.435148 7.752737 8.027408 8.888196 2.176648 3.917227 9.005939 3.441974 2.928617 2.514514 3.758404 5.248137 5.235177 4.350318 4.358002 3.228849 5.016529 0.000000 3.102068 3.210796 4.425345 3.552097 2.755122 4.757410 3.925588 3.018101 2.176631 3.670894 4.312397 4.788763 3.432858 1.096688 4.326716 5.380915 5.378879 3.919269 2.178550 5.833348 3.443693 4.174260 3.728343 2.494622 5.504265 4.670704 5.368558 5.511719 4.426817 5.491279 4.341732 0.000000 2.565896 4.111009 4.635805 5.130748 5.403906 5.344901 4.854191 2.695798 5.901016 2.165222 3.450338 6.352067 7.262122 5.328479 1.094839 3.936664 2.189406 8.004262 6.297586 3.456445 7.586148 6.079181 6.350203 4.712905 5.553722 4.689644 6.349157 6.804570 6.767091 6.873210 7.890740 4.345712 0.000000 5.822458 4.815604 2.631356 6.292992 7.152179 7.071755 3.954477 4.671099 6.971618 3.442474 2.165552 4.902990 7.716842 6.407810 3.936004 1.094094 3.461375 7.935086 6.665274 2.189586 7.441376 6.491707 8.172303 7.240278 6.772290 7.209461 8.102681 5.619695 5.619220 4.509706 8.365399 6.083119 5.030240 0.000000 4.973916 5.881847 5.338042 7.186725 7.608333 7.525569 6.106658 4.675872 7.831665 3.439099 3.934907 7.584921 9.087517 7.027600 2.171182 3.445023 1.095188 9.580302 7.648825 2.187540 8.929485 7.972302 8.633746 7.052347 7.516634 7.008671 8.596145 8.163756 8.135961 7.771251 9.820975 6.107888 2.532098 4.364831 0.000000 7.272071 5.876174 6.623412 5.419029 4.735236 6.782196 5.784238 6.850463 3.455652 7.629391 7.503784 5.144144 2.178704 3.918738 8.776023 8.568066 9.683782 1.096136 3.438657 9.586574 2.180118 4.909572 4.807362 5.568066 7.399465 7.425924 6.765656 5.677067 4.045305 5.574211 2.503528 5.015329 9.068837 8.711664 10.612034 0.000000 5.517070 5.058718 5.362048 5.500208 4.731278 6.926954 5.160404 5.140637 3.452291 5.341605 5.445566 5.648722 3.915032 2.176665 5.964398 6.152982 6.605553 3.438463 1.095905 6.689177 2.179410 5.740176 5.540438 4.805360 7.582928 7.038828 7.461875 6.603527 5.052180 6.003086 5.013097 2.504825 6.229638 6.545795 7.306630 4.346523 0.000000 6.190864 6.137489 4.600601 7.628627 8.292556 8.200795 5.767649 5.392245 8.254608 3.919706 3.440863 7.021671 9.267876 7.459907 3.438929 2.167931 2.185565 9.546949 7.799071 1.095722 8.864412 8.127415 9.362789 8.046641 7.994433 8.000891 9.297754 7.694356 7.681594 6.846742 10.010077 6.804513 4.361417 2.527442 2.512235 10.456908 7.440226 0.000000 7.224588 6.147491 6.398899 6.223548 5.468409 7.733429 5.976482 6.740911 3.948256 7.140558 6.969376 5.807269 3.443745 3.445017 8.051269 7.754777 8.725849 2.182258 2.182097 8.587323 1.095784 6.031749 5.951118 5.966372 8.358864 8.146465 8.019097 6.678336 4.893952 6.043794 4.347630 4.349456 8.402815 7.894350 9.546479 2.514168 2.513798 9.323541 0.000000 C18H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:6,12,21,18,19,17,20,13,14,15,16,5,4,7,9,10,11,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:39O1NN2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s2;s5;s8;s3s10;s7;s9;s9;s10;s11;s15;s13;s14;s16s17;s18s19;s4;s5;s5;s6;s6;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4918950 0.2245234 0.2030771 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= 13203 NPrTT= 67656 LenC2= 11969 LenP2D= 38630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.99D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.906397063655 -879.748539372084 0.157857691572 -880.146987250285 -0.398447878202 -880.205733528236 -0.058746277950 -880.289844619048 -0.084111090813 -880.302373138941 -0.012528519892 -880.304682342226 -0.002309203285 -880.304970098111 -0.000287755885 -880.305004604599 -0.000034506488 -880.304897183442 0.000107421157 -880.304897600334 -0.000000416892 -880.304897943266 -0.000000342932 -880.304898265069 -0.000000321803 -880.304898307269 -0.000000042200 -880.304898311344 -0.000000004075 -880.304898311745 -0.000000000402 -880.304898311811 -0.000000000066 -880.304898311832 -0.000000000021 -880.304898312 18 8.758173434944e+02 -5.282376292047e+03 1.908575014523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063787. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.84D+02 1.31D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.07D+02 1.85D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.40D-01 5.59D-02. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.42D-04 8.84D-04. 80 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.03D-08 1.82D-05. 8 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.29D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.49D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.312 32.811 194.918 34.428 -12.025 172.843 443.985 95.495 381.620 88.400 -60.507 378.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4085.600S Fri Jun 2 12:34:17 2017 -18.73862 -14.06204 -13.99602 -10.00861 -9.99268 -9.95677 -9.94889 -9.92287 -9.91795 -9.91579 -9.91409 -9.91369 -9.91050 -9.90850 -9.90681 -9.90666 -9.90630 -9.90507 -9.90299 -9.90165 -9.89051 -0.95744 -0.90286 -0.83757 -0.77985 -0.77769 -0.72875 -0.71112 -0.69309 -0.67992 -0.67429 -0.65753 -0.61841 -0.60303 -0.57625 -0.55100 -0.54724 -0.54470 -0.52476 -0.50727 -0.47368 -0.46046 -0.44534 -0.42786 -0.42618 -0.41241 -0.40987 -0.39705 -0.38988 -0.38715 -0.38081 -0.38035 -0.37470 -0.37055 -0.36302 -0.35894 -0.34900 -0.34134 -0.33952 -0.32591 -0.32391 -0.31915 -0.31734 -0.30719 -0.30389 -0.29559 -0.29308 -0.25475 -0.23379 -0.22687 -0.22116 -0.21601 -0.21010 -0.20267 -0.07678 -0.06764 -0.04014 -0.03824 -0.01333 0.01994 0.07052 0.08375 0.08648 0.08952 0.09817 0.10776 0.11001 0.11860 0.12486 0.12823 0.12958 0.13221 0.13469 0.13754 0.13902 0.14425 0.15298 0.15871 0.16133 0.16509 0.17392 0.17777 0.18713 0.18903 0.19795 0.20244 0.20460 0.21149 0.21596 0.22817 0.23261 0.23457 0.24481 0.25188 0.25769 0.26328 0.26891 0.27421 0.28141 0.28958 0.29453 0.29649 0.30515 0.31305 0.32067 0.32628 0.33009 0.33430 0.33487 0.34057 0.34908 0.35232 0.35586 0.36063 0.36381 0.37015 0.37217 0.37373 0.38271 0.38589 0.39428 0.39797 0.40271 0.40669 0.40767 0.41756 0.42157 0.42974 0.43318 0.43505 0.44628 0.45320 0.45831 0.47736 0.48376 0.49551 0.50364 0.51298 0.51548 0.53572 0.54158 0.55112 0.56178 0.56999 0.58770 0.60115 0.61332 0.62175 0.62472 0.62936 0.64530 0.66393 0.67363 0.67690 0.68059 0.69391 0.71313 0.72422 0.74133 0.74678 0.77379 0.79980 0.82593 0.85329 0.87111 0.88251 0.90066 0.90364 0.90951 0.92599 0.92841 0.93863 0.96656 0.97590 0.98416 1.00398 1.01039 1.03111 1.03656 1.05585 1.08155 1.09431 1.10865 1.12028 1.12930 1.13091 1.15747 1.15976 1.17138 1.17874 1.18915 1.20929 1.22613 1.23154 1.25188 1.27038 1.30425 1.33403 1.39346 1.40685 1.44860 1.48200 1.51049 1.56212 1.77661 22.30471 22.33105 22.44491 22.50458 22.51757 22.55699 22.57197 22.57834 22.61170 22.63321 22.63690 22.65562 22.67561 22.67716 22.68622 22.70419 22.77646 22.78073 31.52287 31.55911 41.59447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277561 -0.234874 -0.050225 -0.047139 -0.600790 -0.711747 0.164668 0.180980 0.512788 0.148914 0.027619 -0.808930 -0.435914 -0.388772 -0.332576 -0.346210 -0.246455 -0.228886 -0.234310 -0.208193 -0.240939 0.241631 0.205980 0.276448 0.219085 0.276213 0.213723 0.230364 0.262594 0.277190 0.230169 0.247857 0.271956 0.259555 0.232392 0.225144 0.227423 0.232290 0.228537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.277561 -0.234874 -0.050225 0.194492 -0.118362 -0.002726 0.164668 0.180980 0.512788 0.148914 0.027619 -0.038782 -0.205745 -0.140915 -0.060620 -0.086656 -0.014063 -0.003741 -0.006887 0.024097 -0.012403 0.00000 4.56535574e-01 3.71459895e-04 6.65982122e-01 2.49311795e+02 3.28107767e+01 1.94918249e+02 3.44283955e+01 -1.20253089e+01 1.72842919e+02 -12.2915 -6.4436 -0.0006 -0.0006 0.0004 1.4082 18.5304 31.3791 45.9110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2660 31.3757 45.8299 58.9738 94.3636 107.8705 160.6795 164.0195 188.2383 203.9831 220.0764 263.6348 279.8029 289.0368 304.5313 354.2542 360.0097 390.6134 404.4350 416.2707 447.9877 461.3055 481.6769 506.7320 532.3522 542.3108 586.5108 592.7833 618.0737 632.7847 642.2434 662.8129 693.7753 708.1772 755.4037 783.5659 797.4532 809.9562 841.2973 852.7006 858.4844 892.7703 895.2837 907.8496 929.8387 978.6290 979.6081 990.0447 990.6355 997.2581 1001.7224 1013.5356 1026.6209 1029.9632 1032.5994 1048.7601 1074.8321 1094.8291 1111.8344 1114.9846 1147.4118 1163.4102 1172.3658 1188.5664 1203.4701 1216.9238 1226.0073 1247.1953 1283.5955 1287.8038 1311.7125 1321.1234 1330.3251 1375.1346 1380.3791 1382.1289 1394.6541 1400.7898 1440.3890 1449.8462 1457.8094 1459.9094 1463.6498 1479.0223 1481.7491 1484.7188 1492.5059 1555.2833 1562.2502 1591.9821 1599.6017 1614.0814 1618.4919 2986.3674 2990.7124 3001.9548 3067.8568 3070.8036 3079.4331 3092.0645 3106.6127 3122.0870 3122.7484 3130.6621 3132.6227 3133.3356 3144.1779 3148.2968 3162.3885 3163.6252 3173.1613 4.9402 5.0316 4.2192 4.6131 3.6955 3.6266 4.5780 4.0877 2.2177 1.5167 2.9549 1.2610 4.2878 3.9067 2.8181 2.9386 3.3098 4.2559 2.8616 3.5207 5.9904 3.4803 3.3548 3.0616 3.7297 8.1818 4.4841 4.2296 6.2506 4.0213 5.5395 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