Gaussian 09 GINC-KIMIK2132 CBGUSER 000084340 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22339999999986 0 1 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,5,6,7,4,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2/rA:37N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8489.inp" -scrdir="/scratch/" chk=000084340.chk nprocshared=8 mem=31GB #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 000084340 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 14 14 14 12 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 14.0030740 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 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 2 2 2 0 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 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 1 1 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 2 4 3 5 6 7 8 11 9 12 10 13 14 23 15 24 16 25 17 26 18 27 19 28 20 29 21 30 22 31 20 32 21 33 22 34 35 36 37 1.2215 1.5184 1.1407 1.4917 1.579 1.5789 1.395 1.3949 1.3533 1.3532 1.3533 1.3534 1.3949 1.0872 1.3949 1.0831 1.395 1.0807 1.3949 1.0836 1.395 1.0833 1.395 1.0769 1.395 1.0862 1.3949 1.0862 1.3949 1.0861 1.3949 1.0862 1.3948 1.0861 1.3947 1.0863 1.086 1.0862 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 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 2 1 1 1 5 5 6 4 4 8 4 4 9 4 4 10 5 5 14 6 6 15 7 7 16 5 5 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 1 4 4 4 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 7 6 7 7 8 11 11 9 12 12 10 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 20 32 32 21 33 33 22 34 34 17 35 35 18 36 36 19 37 37 113.5143 108.8705 105.1566 105.4458 113.617 113.6444 109.434 119.9943 120.0029 120.0029 116.7984 116.7951 126.4065 116.798 116.7939 126.4081 119.9884 121.366 118.645 116.7955 124.9105 118.2728 116.7935 125.594 117.5828 120.0036 123.8803 116.1161 116.8023 124.8142 118.3608 116.7958 127.8854 115.3113 120.0096 120.0024 119.9879 120.0007 120.0215 119.9767 120.0002 120.0351 119.9632 120.0023 120.0558 119.942 119.9915 120.0298 119.9775 120.0037 120.0847 119.9112 119.9932 120.003 120.0038 120.0035 119.9992 119.997 119.9987 119.997 120.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 1 1 2 2 3 3 8 8 -1 -2 181.925 estimate D2E/DX2|estimate D2E/DX2 181.92 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 2 2 2 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 5 5 23 23 6 6 24 24 7 7 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 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 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 5 6 7 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 14 23 14 23 17 26 17 26 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 20 32 20 32 21 33 21 33 22 34 22 34 17 35 17 35 18 36 18 36 19 37 19 37 14 35 14 35 15 36 15 36 16 37 16 37 29.9933 152.0814 -92.294 56.8131 -123.1725 -59.996 120.0185 173.9999 -5.9857 -148.9559 31.0601 -29.9986 150.0175 98.2035 -81.7805 -150.8356 29.1772 90.0031 -89.9842 -38.1837 141.8291 -179.9916 0.2988 -0.0061 -179.7157 -179.9957 -0.1151 0.0187 179.8993 -179.9809 -1.687 0.0013 178.2952 179.9923 1.762 0.0101 -178.2202 -179.9942 -2.0295 -0.0083 177.9564 -179.9956 1.052 0.0185 -178.9339 -0.0088 -179.928 179.7087 -0.2105 -0.0173 179.5984 -178.4287 1.187 -0.0107 179.5414 -178.1436 1.4086 -0.0166 179.9665 -179.9061 0.0769 -0.0055 -179.5929 178.3434 -1.244 -0.0096 -179.7572 179.0758 -0.6717 0.011 -179.9738 179.9302 -0.0546 0.0216 179.8302 -179.5942 0.2144 0.0185 179.8414 -179.534 0.289 0.0017 179.9865 -179.9814 0.0034 -0.0098 -179.8185 179.5777 -0.2309 -0.008 -179.8309 179.74 -0.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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= 13203 NPrTT= 68403 LenC2= 12064 LenP2D= 39574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00422 0.00649 0.01413 0.01655 0.01801 0.02003 0.02132 0.02152 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02169 0.02192 0.02213 0.02259 0.02281 0.02293 0.02361 0.02413 0.02458 0.02476 0.02526 0.02795 0.07776 0.08750 0.10268 0.10898 0.12718 0.14920 0.15316 0.15553 0.15987 0.15995 0.15999 0.16001 0.16001 0.16003 0.16010 0.16013 0.16019 0.16040 0.16093 0.16141 0.18202 0.19539 0.21785 0.21941 0.21991 0.22004 0.22016 0.22114 0.22158 0.23226 0.23296 0.23987 0.27994 0.29547 0.30638 0.32739 0.34528 0.35101 0.35151 0.35245 0.35257 0.35259 0.35262 0.35264 0.35268 0.35276 0.35305 0.35411 0.35460 0.35581 0.35881 0.36914 0.39041 0.40831 0.42209 0.42653 0.42710 0.43769 0.44212 0.45101 0.45684 0.46051 0.46311 0.46456 0.46494 0.46561 0.46895 0.49116 0.52904 0.53474 0.54392 0.55844 0.94360 1.29607 RFO step: Lambda=-9.70777807D-08. 1 2 3 0.00162114 0.00000153 0.00000000 0.00000095 0.00000025 0.00000025 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 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 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 2.38614 2.91569 2.24409 2.93148 2.92390 2.92847 2.68077 2.67884 2.67955 2.67391 2.67806 2.68697 2.66613 2.07019 2.66628 2.06925 2.66938 2.06756 2.67026 2.06942 2.67192 2.06596 2.66598 2.07056 2.67251 2.07059 2.67346 2.07069 2.66989 2.07059 2.66925 2.07075 2.66928 2.07081 2.67185 2.07025 2.07043 2.07066 2.07049 2.06691 1.90697 1.82797 1.87605 1.90366 1.98542 1.95643 2.08678 2.12258 2.07076 2.08422 2.12358 2.07492 2.11686 2.09370 2.06903 2.10720 2.08236 2.09362 2.10482 2.09392 2.08441 2.10616 2.09038 2.08664 2.10573 2.09289 2.08453 2.10397 2.07643 2.10277 2.10787 2.09564 2.07965 2.09921 2.08878 2.09519 2.09965 2.08737 2.09616 2.10108 2.08703 2.09507 2.10005 2.08704 2.09609 2.10021 2.08696 2.09601 2.09847 2.08716 2.09756 2.08329 2.09956 2.10033 2.08279 2.09927 2.10113 2.08368 2.09989 2.09962 3.21356 3.30012 1.12120 -3.12465 -1.04101 0.60922 -2.61761 -1.37953 1.67683 2.70550 -0.52132 -2.94214 0.23307 -0.90252 2.27269 1.31225 -1.79572 -1.70507 1.34422 2.46447 -0.76943 0.29447 -2.93943 3.07707 -0.06072 0.01818 -3.11961 -3.07072 0.07994 -0.01360 3.13706 -3.10939 0.04125 -0.00047 -3.13301 3.11356 -0.03567 0.00541 3.13936 3.06456 -0.07959 0.01400 -3.13014 -3.06085 0.08889 -0.00905 3.14069 -0.01103 3.13429 3.12674 -0.01112 -0.00346 -3.13935 3.12913 -0.00676 -0.00954 3.13592 3.13460 -0.00312 0.00185 -3.13752 3.13443 -0.00495 -0.00646 3.13696 -3.14030 0.00312 -0.00043 3.14004 3.13309 -0.00962 -0.00102 -3.14153 3.13682 -0.00368 0.00245 -3.13588 3.13831 -0.00001 -0.00018 -3.13933 3.13752 -0.00163 0.00557 -3.13711 -3.13825 0.00226 0.00247 3.14079 -3.14096 -0.00264 0.00511 -3.13892 -3.13535 0.00380 -0.00008 -0.00009 0.00001 0.00008 0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00005 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00019 -0.00014 -0.00001 0.00004 -0.00003 0.00002 0.00002 0.00008 -0.00001 0.00005 0.00017 0.00012 0.00014 0.00009 2.38595 2.91501 2.24411 2.93183 2.92398 2.92850 2.68075 2.67883 2.67957 2.67396 2.67797 2.68698 2.66615 2.07019 2.66630 2.06925 2.66946 2.06757 2.67027 2.06942 2.67194 2.06596 2.66599 2.07057 2.67251 2.07059 2.67347 2.07069 2.66988 2.07059 2.66928 2.07076 2.66928 2.07081 2.67189 2.07025 2.07044 2.07067 2.07049 2.06754 1.90698 1.82819 1.87609 1.90330 1.98540 1.95656 2.08665 2.12269 2.07078 2.08424 2.12362 2.07486 2.11700 2.09354 2.06906 2.10721 2.08236 2.09362 2.10487 2.09397 2.08431 2.10616 2.09044 2.08658 2.10569 2.09300 2.08446 2.10399 2.07641 2.10277 2.10787 2.09563 2.07966 2.09920 2.08877 2.09521 2.09963 2.08736 2.09618 2.10107 2.08702 2.09509 2.10008 2.08704 2.09606 2.10022 2.08699 2.09597 2.09844 2.08722 2.09752 2.08328 2.09958 2.10032 2.08278 2.09930 2.10110 2.08369 2.09991 2.09958 3.21389 3.29985 1.12207 -3.12407 -1.04014 0.60877 -2.61806 -1.38005 1.67630 2.70510 -0.52173 -2.94398 0.23080 -0.90441 2.27037 1.31016 -1.79824 -1.70516 1.34418 2.46435 -0.76950 0.29475 -2.93910 3.07700 -0.06072 0.01810 -3.11961 -3.07062 0.08008 -0.01352 3.13718 -3.10978 0.04085 -0.00044 -3.13300 3.11397 -0.03516 0.00539 3.13945 3.06471 -0.07937 0.01412 -3.12997 -3.06102 0.08866 -0.00917 3.14051 -0.01100 3.13434 3.12669 -0.01116 -0.00348 -3.13936 3.12912 -0.00676 -0.00952 3.13598 3.13456 -0.00313 0.00182 -3.13754 3.13435 -0.00501 -0.00647 3.13698 -3.14041 0.00304 -0.00046 3.14004 3.13312 -0.00956 -0.00101 -3.14156 3.13683 -0.00373 0.00244 -3.13594 3.13830 -0.00009 -0.00034 -3.13945 3.13733 -0.00178 0.00556 -3.13707 -3.13828 0.00227 0.00249 3.14087 -3.14097 -0.00258 0.00528 -3.13880 -3.13522 0.00389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.008604 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.092293e-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 1 1 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 2 4 3 5 6 7 8 11 9 12 10 13 14 23 15 24 16 25 17 26 18 27 19 28 20 29 21 30 22 31 20 32 21 33 22 34 35 36 37 1.2627 1.5429 1.1875 1.5513 1.5473 1.5497 1.4186 1.4176 1.418 1.415 1.4172 1.4219 1.4109 1.0955 1.4109 1.095 1.4126 1.0941 1.413 1.0951 1.4139 1.0933 1.4108 1.0957 1.4142 1.0957 1.4147 1.0958 1.4128 1.0957 1.4125 1.0958 1.4125 1.0958 1.4139 1.0955 1.0956 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 5 5 6 4 4 8 4 4 9 4 4 10 5 5 14 6 6 15 7 7 16 5 5 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 1 4 4 4 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 7 6 7 7 8 11 11 9 12 12 10 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 20 32 32 21 33 33 22 34 34 17 35 35 18 36 36 19 37 37 118.4253 109.2616 104.7348 107.4899 109.0719 113.7565 112.0949 119.5638 121.6149 118.6456 119.4167 121.6719 118.8839 121.2871 119.9603 118.5468 120.7336 119.3104 119.9556 120.5974 119.9727 119.4278 120.6742 119.7699 119.5557 120.6495 119.9138 119.4347 120.5486 118.9704 120.4796 120.772 120.0711 119.1553 120.276 119.6781 120.0455 120.3009 119.5975 120.1008 120.3832 119.578 120.0384 120.3241 119.5788 120.097 120.3331 119.574 120.0928 120.2335 119.5854 120.1811 119.3637 120.2961 120.3401 119.335 120.279 120.3857 119.3859 120.3148 120.2991 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 1 2 3 8 -1 184.1235 -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 2 2 2 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 5 5 23 23 6 6 24 24 7 7 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 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 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 5 6 7 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 14 23 14 23 17 26 17 26 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 20 32 20 32 21 33 21 33 22 34 22 34 17 35 17 35 18 36 18 36 19 37 19 37 14 35 14 35 15 36 15 36 16 37 16 64.2399 -179.0291 -59.6454 34.9056 -149.9779 -79.0412 96.0753 155.014 -29.8695 -168.5722 13.3538 -51.7107 130.2153 75.1866 -102.8874 -97.693 77.0181 141.2036 -44.0853 16.8721 -168.4168 176.3033 -3.479 1.0417 -178.7405 -175.9391 4.5801 -0.7792 179.7401 -178.1551 2.3635 -0.0271 -179.5085 178.3938 -2.0437 0.3098 179.8724 175.5863 -4.5599 0.8023 -179.3439 -175.3739 5.0931 -0.5188 179.9482 -0.632 179.5818 179.1489 -0.6373 -0.1981 -179.8715 179.2861 -0.3873 -0.5467 179.6752 179.5992 -0.1789 0.1062 -179.7668 179.5894 -0.2835 -0.37 179.7347 -179.9259 0.1788 -0.0246 179.9113 179.5126 -0.5514 -0.0587 -179.9964 179.7267 -0.211 0.1403 -179.6725 179.8121 -0.0007 -0.0102 -179.8706 179.7668 -0.0935 0.3194 -179.7429 -179.8083 0.1294 0.1416 179.9543 -179.9636 -0.151 0.293 -179.8466 -179.6425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22339999999986 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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 1.15974 0.83021 0.87979 0.79888 0.89110 1.08071 0.94222 0.00440 0.30234 0.15476 1.15938 0.83061 0.89417 0.46638 1.02276 1.02564 1.02293 0.07957 0.30379 0.26359 1.16036 0.82963 0.94799 0.78107 0.92154 0.97476 0.81848 0.18444 0.25053 0.18117 1.17443 0.81345 0.72824 0.72412 0.91198 0.90602 0.73002 0.05678 0.07492 0.00972 1.17428 0.81374 0.74989 0.41207 0.87224 0.90288 0.86196 -0.04146 -0.13268 0.05731 1.17431 0.81374 0.75629 0.35559 0.87834 0.83548 0.92020 -0.06823 0.00853 -0.09039 1.17432 0.81367 0.75637 0.34447 0.84197 0.88936 0.90101 0.07070 -0.15631 -0.05782 1.17432 0.81394 0.75118 0.52690 0.89229 0.89699 0.85479 0.08932 0.13084 0.23810 1.17427 0.81394 0.74989 0.52535 0.91669 0.84484 0.91177 0.13992 0.13035 0.22071 1.17427 0.81391 0.75178 0.52074 0.82626 0.94991 0.89562 0.17725 0.10367 0.17572 1.17434 0.81390 0.75376 0.54819 0.88156 0.91847 0.83987 0.07259 0.21988 0.15649 1.17428 0.81396 0.75104 0.53530 0.89910 0.85057 0.91690 0.02974 0.19179 0.21745 1.17427 0.81394 0.75077 0.51601 0.83442 0.93497 0.90288 0.22298 -0.00175 0.21701 1.17437 0.81409 0.75469 0.52889 0.87873 0.91168 0.83739 0.06388 0.17143 0.11075 1.17437 0.81407 0.75439 0.52365 0.89190 0.83606 0.89825 0.01944 0.19602 0.15601 1.17438 0.81405 0.75464 0.52950 0.81113 0.92763 0.88586 0.21872 -0.02624 0.18404 1.17437 0.81406 0.75460 0.52482 0.88291 0.89660 0.84760 0.10878 0.04667 0.20578 1.17438 0.81405 0.75439 0.52835 0.90545 0.82885 0.89066 0.14282 0.11873 0.09840 1.17438 0.81405 0.75490 0.53086 0.80812 0.94130 0.87445 0.17142 0.10737 0.09922 1.17439 0.81410 0.75610 0.53001 0.89140 0.89377 0.83840 0.16719 0.04932 0.12900 1.17438 0.81411 0.75511 0.52132 0.90585 0.83962 0.88245 0.13655 0.18278 0.03797 1.17438 0.81412 0.75493 0.52377 0.81160 0.94400 0.87234 0.16485 0.11775 0.06808 0.51893 0.20864 0.51992 0.19241 0.52096 0.19924 0.51935 0.21309 0.51645 0.20205 0.52317 0.22524 0.52038 0.24442 0.52140 0.24531 0.52124 0.24466 0.52063 0.24536 0.52128 0.24596 0.52114 0.24417 0.52030 0.24471 0.52039 0.24634 0.52032 0.24611 0.9293 -0.1624 2.6002 2.7660 -123.9313 -115.1805 -125.4984 0.9734 -5.9868 0.2582 -2.3945 6.3562 -3.9617 0.9734 -5.9868 0.2582 15.7600 29.6401 8.2447 -4.5017 -38.1276 27.3981 17.6486 3.1639 2.7377 2.4159 -3159.4745 -2822.8910 -1320.3971 -22.1388 -173.0612 46.5086 -5.2868 -29.4980 8.2008 -967.5088 -751.8176 -698.7689 5.9300 68.6398 4.2616 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 0 270.22339999999986 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,5,6,7,4,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2/rA:37N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.262691 0.000000 2.442857 1.187521 0.000000 1.542917 2.414486 3.524764 0.000000 2.523127 3.002830 3.893063 1.551272 0.000000 2.447245 3.637869 4.818813 1.547262 2.523696 0.000000 2.493852 2.927363 3.796459 1.549681 2.597084 2.568916 0.000000 2.883544 3.247641 4.004691 2.567184 1.418601 3.251880 3.869811 0.000000 3.783438 4.899082 6.052156 2.561208 2.999449 1.417959 3.266517 3.798825 0.000000 3.415905 4.004659 4.872940 2.586681 3.825496 2.902134 1.417167 5.092798 3.393594 0.000000 3.805594 4.130589 4.863539 2.592586 1.417581 3.436445 3.003018 2.439274 3.406552 4.135899 0.000000 2.715989 3.966544 5.125420 2.587510 3.701797 1.414972 3.540897 4.103571 2.439479 3.598887 4.787340 0.000000 3.207169 3.069427 3.536835 2.573728 3.056503 3.886980 1.421881 4.265827 4.515457 2.440490 3.124176 4.878102 0.000000 4.267636 4.462302 5.016026 3.872482 2.459389 4.490352 5.030956 1.410853 4.743600 6.283889 2.819452 5.392649 5.222825 0.000000 4.890927 6.089975 7.269063 3.866620 4.342093 2.457238 4.535952 4.943776 1.410936 4.368655 4.731802 2.819719 5.845781 5.798695 0.000000 4.593885 4.932734 5.585657 3.885500 4.993920 4.310828 2.458913 6.313121 4.675073 1.412578 5.075181 4.944470 2.817544 7.435890 5.559698 0.000000 4.939828 5.144058 5.729268 3.890480 2.459375 4.625172 4.401079 2.818194 4.433368 5.538037 1.413042 5.929278 4.343785 2.440146 5.616088 6.419960 0.000000 4.122537 5.370195 6.519565 3.886055 4.854549 2.456635 4.741158 5.180634 2.818658 4.534896 5.806661 1.413920 6.134033 6.339133 2.440231 5.793559 6.859032 0.000000 4.438518 4.205989 4.464414 3.876651 4.433253 5.026817 2.462646 5.666932 5.544768 2.821110 4.293700 5.939434 1.410776 6.564212 6.783445 2.440409 5.426412 7.114293 0.000000 5.132393 5.286775 5.799354 4.398103 2.848867 5.065143 5.252533 2.449993 5.018741 6.477117 2.450985 6.192007 5.261657 1.414234 6.103871 7.488593 1.412509 7.099188 6.467891 0.000000 5.034138 6.293470 7.476343 4.393184 5.121048 2.846477 5.154789 5.543181 2.450806 4.867399 5.791603 2.451867 6.550497 6.523348 1.414736 6.071260 6.733372 1.412520 7.488674 7.068271 0.000000 5.019617 5.023211 5.418967 4.397325 5.247058 5.204018 2.850168 6.560962 5.616487 2.451600 5.147626 5.974107 2.449098 7.563522 6.667349 1.412847 6.378957 6.976587 1.413880 7.491700 7.289535 0.000000 2.524780 2.951266 3.727542 2.749535 2.175799 3.258637 4.192779 1.095495 4.076724 5.328614 3.431742 3.736104 4.720646 2.175804 5.085446 6.606421 3.913618 4.815043 6.125369 3.441562 5.405386 6.950943 0.000000 4.199636 5.149092 6.226035 2.754442 2.767260 2.181977 3.234973 3.729598 1.095001 3.520283 2.707778 3.435057 4.254777 4.461732 2.169780 4.661994 3.647879 3.913578 5.241311 4.434600 3.438224 5.417104 4.286046 0.000000 3.588912 4.440701 5.435464 2.791887 4.130470 2.495421 2.178340 5.285633 2.900371 1.094106 4.579612 2.935635 3.435595 6.520800 3.604745 2.171900 5.963299 3.638215 3.915164 6.814658 3.933136 3.438509 5.407825 3.302786 0.000000 4.171711 4.506751 5.236066 2.803102 2.181074 3.596899 2.652208 3.435666 3.425273 3.574692 1.095087 4.993300 2.697246 3.914486 4.733690 4.318312 2.171817 5.969451 3.629759 3.438116 5.870144 4.348204 4.341773 2.604153 4.121826 0.000000 2.281165 3.417771 4.492642 2.780640 3.990517 2.167004 3.695409 4.255180 3.427128 3.850391 5.227573 1.093261 4.897581 5.613937 3.912958 5.117686 6.383195 2.182322 5.943438 6.553220 3.444344 6.043217 3.683583 4.335089 3.344916 5.488017 0.000000 3.236038 2.827334 3.097735 2.774816 2.763893 4.261842 2.187140 3.764108 4.921232 3.438355 2.804531 5.290196 1.095693 4.557631 6.314486 3.913143 3.807705 6.609135 2.167250 4.582026 7.051943 3.435474 4.289554 4.589308 4.349135 2.674655 5.251454 0.000000 4.888307 5.025914 5.476284 4.739146 3.447918 5.257789 5.991043 2.172993 5.566103 7.240322 3.915137 5.973893 6.192822 1.095707 6.498003 8.426690 3.435368 6.848221 7.545638 2.179989 7.089902 8.567070 2.500403 5.390386 7.424292 5.010186 6.111313 5.483052 0.000000 5.881889 7.043744 8.208401 4.732814 5.007391 3.445712 5.285044 5.622469 2.172242 5.071608 5.136704 3.915450 6.512617 6.291995 1.095762 6.137437 5.858137 3.435934 7.374980 6.404456 2.181080 7.216679 5.892226 2.490149 4.355129 5.062468 5.008668 6.977477 6.997265 0.000000 5.436104 5.863705 6.536826 4.758121 5.937513 4.915684 3.446710 7.246593 5.162925 2.173462 6.020165 5.377262 3.913231 8.391808 5.818452 1.095708 7.360084 6.015283 3.435726 8.448152 6.221343 2.178664 7.494999 5.233289 2.493119 5.229299 5.591238 5.008847 9.377301 6.327352 0.000000 5.908084 6.075198 6.604563 4.764459 3.447338 5.461443 5.029990 3.913960 5.090223 6.058584 2.173960 6.819068 4.833364 3.436072 6.205913 6.776725 1.095795 7.688476 5.711698 2.179060 7.431308 6.630523 5.009370 4.159707 6.535566 2.492113 7.332965 4.345047 4.345438 6.291178 7.679457 0.000000 4.717800 5.909090 6.997468 4.760651 5.785241 3.444698 5.595583 5.990896 3.914452 5.323628 6.823508 2.174721 6.967787 7.161361 3.436291 6.509490 7.870165 1.095824 7.909368 8.027054 2.179049 7.718094 5.473475 5.009380 4.402779 7.012894 2.509322 7.446899 7.569946 4.346355 6.645064 8.733341 0.000000 5.199129 4.746984 4.758091 4.743815 5.082194 6.004591 3.450464 6.221538 6.517248 3.916595 4.816482 6.941092 2.171776 6.976466 7.793792 3.436348 5.762454 8.156048 1.095529 6.781677 8.539097 2.180977 6.726277 6.131833 5.010654 4.195186 6.892210 2.485480 7.927737 8.355147 4.345982 5.940468 8.948503 0.000000 6.191725 6.287475 6.710235 5.493584 3.944485 6.116404 6.318441 3.443504 5.980217 7.535464 3.444923 7.221947 6.248536 2.182608 6.978322 8.507250 2.181523 8.066693 7.393440 1.095626 7.965777 8.451535 4.347295 5.350713 7.878550 4.342876 7.593955 5.516417 2.515555 7.177670 9.464941 2.515449 8.983214 7.618073 0.000000 6.092002 7.353938 8.531953 5.488889 6.178885 3.942219 6.212102 6.541019 3.444181 5.823077 6.798431 3.446256 7.611932 7.447458 2.182977 6.945793 7.671812 2.182120 8.501833 7.975442 1.095747 8.216827 6.377978 4.342283 4.833818 6.860021 4.352665 8.136676 7.953568 2.516775 6.975500 8.324738 2.516220 9.562761 8.818322 0.000000 6.068206 5.997910 6.281337 5.492755 6.312273 6.266927 3.945820 7.626432 6.624265 3.445125 6.126614 6.993665 3.442831 8.590237 7.611801 2.181581 7.294084 7.940963 2.182345 8.450722 8.225495 1.095655 8.028697 6.396249 4.343041 5.271274 7.045357 4.339305 9.598819 8.103365 2.514371 7.446532 8.645851 2.517418 9.373251 9.107220 0.000000 0.3050192 0.2964757 0.2136930 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= 246 246 246 246 246 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 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 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 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= 13203 NPrTT= 68403 LenC2= 11993 LenP2D= 39066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.72D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 247 247 247 247 247 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -895.601179095612 -895.687675755560 -0.086496659948 -895.914004773199 -0.226329017639 -895.893288471580 0.020716301620 -895.894632434556 -0.001343962976 -895.947622938614 -0.052990504058 -895.948231969676 -0.000609031063 -895.948276529021 -0.000044559345 -895.948302805205 -0.000026276183 -895.948260501582 0.000042303623 -895.948258324400 0.000002177182 -895.948260922788 -0.000002598388 -895.948260690235 0.000000232552 -895.948261481598 -0.000000791363 -895.948261587429 -0.000000105831 -895.948261588189 -0.000000000760 -895.948261588220 -0.000000000031 -895.948261588233 -0.000000000014 -895.948261588 18 8.931948991420e+02 -5.474436786349e+03 1.989419344585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65632599e-01 -6.38779660e-02 1.02299250e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 6 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 0.048217950 -0.014222406 0.008593378 0.035099605 -0.005077128 0.008046413 -0.094768933 0.013908334 -0.040205005 0.035824548 0.010324241 -0.004455332 0.007049566 0.009109890 0.009440017 -0.085608055 0.052846295 -0.017205280 -0.017183688 -0.094607524 -0.028666340 -0.003384795 -0.013149226 -0.003971169 0.014795574 -0.028643585 0.035388161 0.021761963 0.022758506 0.038198136 -0.008737930 0.005665851 0.010119244 0.043079936 -0.004710804 -0.024428249 -0.010422492 0.050480794 -0.011354131 -0.001309458 -0.008732922 -0.004617131 0.004271387 -0.010096418 0.013753242 0.008286763 0.005423233 0.013544919 -0.007240191 0.001043039 0.006314473 0.012800577 0.000030506 -0.009520356 -0.003658624 0.014733200 -0.004907186 -0.011681771 -0.003913997 0.006699402 0.010855418 -0.009115464 0.002635183 0.003414234 0.013766081 0.004081832 0.005430021 -0.000837789 -0.004238642 -0.008815391 0.002309269 0.000203821 0.001439737 -0.010035244 -0.001712542 0.007727774 0.005668534 -0.002611299 -0.007723769 0.003859845 -0.003464819 -0.003398424 -0.008763658 -0.006722059 -0.002084274 -0.005622838 -0.002209794 0.001007507 -0.004197236 0.005432176 0.003922929 0.001718851 0.005425424 -0.003158531 0.003498124 0.004323625 0.005374583 -0.000424118 -0.004212603 -0.002210893 0.005420489 -0.003111456 -0.005791517 -0.002665613 0.002600819 0.005219524 -0.004096918 0.000971262 0.001599138 0.006347807 0.001841864 0.094768933 0.021249923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.994746440299 -895.994853566132 -0.000107125833 -895.994852038839 0.000001527293 -895.994990493959 -0.000138455121 -895.994964773525 0.000025720434 -895.994989821018 -0.000025047493 -895.994991640130 -0.000001819111 -895.994991717050 -0.000000076921 -895.994991719585 -0.000000002535 -895.994991719911 -0.000000000326 -895.994991719952 -0.000000000041 -895.994991719963 -0.000000000011 -895.994991720 12 8.913341165980e+02 -5.387123157228e+03 1.946884960111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.155070 -14.073060 -14.054012 -9.985417 -9.926639 -9.926416 -9.922970 -9.913222 -9.913097 -9.912687 -9.912671 -9.912165 -9.912079 -9.911999 -9.911853 -9.910264 -9.909994 -9.909739 -9.909356 -9.908794 -9.907987 -9.904497 -1.042152 -0.903023 -0.801159 -0.780587 -0.778216 -0.737485 -0.685850 -0.683688 -0.679216 -0.677155 -0.674719 -0.634416 -0.566939 -0.557643 -0.554450 -0.543971 -0.538730 -0.529845 -0.487778 -0.479323 -0.474582 -0.447808 -0.443894 -0.442471 -0.419218 -0.417845 -0.404533 -0.402732 -0.400482 -0.392756 -0.384640 -0.380805 -0.378420 -0.377468 -0.372209 -0.367828 -0.335069 -0.327447 -0.327114 -0.323919 -0.312989 -0.311776 -0.307676 -0.302325 -0.297106 -0.260760 -0.243434 -0.235812 -0.232410 -0.227782 -0.227239 -0.220625 -0.215549 -0.084087 -0.054553 -0.052327 -0.047655 -0.046407 -0.035117 -0.033682 -0.032563 0.066265 0.084298 0.086356 0.089399 0.093329 0.096563 0.101519 0.123389 0.127981 0.129427 0.133001 0.134127 0.138558 0.141159 0.145095 0.150895 0.154270 0.164485 0.167152 0.179982 0.183736 0.198516 0.203170 0.208316 0.217973 0.219843 0.230222 0.238036 0.242147 0.244182 0.252343 0.258631 0.262550 0.265105 0.272599 0.279648 0.282567 0.287935 0.296263 0.302977 0.310182 0.317872 0.323275 0.328153 0.332727 0.334647 0.342592 0.348302 0.352807 0.357232 0.360135 0.361068 0.363718 0.365273 0.369444 0.380149 0.384857 0.388606 0.399373 0.401859 0.405444 0.410376 0.411651 0.423668 0.425368 0.431677 0.433367 0.442912 0.449830 0.457509 0.462953 0.476142 0.482370 0.487502 0.497621 0.504817 0.509827 0.521319 0.525540 0.539398 0.544304 0.561993 0.565102 0.578550 0.588548 0.596755 0.604827 0.610415 0.617646 0.621716 0.629514 0.634973 0.646081 0.652720 0.664038 0.666757 0.685258 0.698366 0.703604 0.708773 0.717875 0.734220 0.738186 0.754541 0.791044 0.814221 0.841543 0.865966 0.882511 0.905768 0.912758 0.919660 0.922131 0.940534 0.946431 0.952407 0.970595 0.987472 1.000212 1.021584 1.035360 1.046938 1.055365 1.065886 1.073264 1.102884 1.126878 1.139819 1.161761 1.187140 1.200170 1.220230 1.239534 1.277107 1.308915 1.326559 1.358576 1.363481 1.377677 1.395601 1.439833 1.505680 1.517950 1.531718 1.566129 22.276756 22.381656 22.393658 22.548427 22.551379 22.556257 22.559060 22.570213 22.583931 22.642477 22.649666 22.682203 22.683758 22.687539 22.693265 22.746168 22.772939 22.777036 22.789064 31.189292 31.513658 31.578108 22.041538 22.048305 22.046409 15.958100 15.954269 15.954371 15.953827 15.955651 15.955451 15.955287 15.955797 15.955802 15.954076 15.955645 15.954096 15.954279 15.953995 15.955491 15.955838 15.955794 15.953981 15.954101 2.391254 2.192174 1.517767 1.493168 1.492505 1.565192 1.577114 1.608367 1.618462 1.631573 1.652253 1.701068 1.445317 1.441374 1.472103 1.508713 1.522378 1.595254 1.347058 1.040570 1.094876 1.343079 1.592295 1.528305 1.411775 1.417732 1.368545 1.378000 1.422560 1.529735 1.310323 1.429910 1.203361 1.420054 1.317244 1.535358 1.051776 1.182869 1.189688 1.053895 1.384745 1.361014 1.398401 1.388954 1.442921 1.769941 1.268726 1.131197 1.158557 1.247772 1.238447 1.372975 1.626258 2.210249 1.485426 1.590913 1.490273 1.446323 1.475113 1.604894 1.955514 2.253861 1.643415 1.496518 1.311914 1.335206 1.319851 1.876023 1.164299 1.159767 1.162361 1.191474 1.179628 1.220679 1.279810 1.267560 1.396010 1.312716 1.445126 1.449614 1.769688 1.795494 1.850509 1.162563 1.605260 0.980370 1.136943 1.228071 1.169030 1.289680 1.330661 1.428076 1.301407 1.344434 1.370823 1.341238 1.476165 1.743677 1.466972 1.472707 1.542242 1.628411 1.402503 1.427461 1.498275 1.419429 1.506995 1.814325 1.830588 1.798611 1.695248 1.737928 1.652727 1.757425 1.654294 1.793636 1.477927 1.620675 1.847084 1.708463 1.792330 1.685584 1.997782 1.872178 2.085960 1.787353 2.030556 2.055983 1.852968 2.020494 1.736757 2.188296 2.095751 1.991744 2.161111 2.018425 2.007347 2.236718 2.058328 2.127657 1.867800 1.897051 1.981417 1.882675 1.795291 2.122793 2.166866 2.225457 2.485017 2.830951 2.823132 2.862668 2.369215 2.091225 2.102986 2.024454 2.046307 2.292601 2.375323 2.472867 2.951878 2.648669 2.267489 2.556037 3.159476 2.445371 2.621453 2.396100 2.798849 2.822401 2.859479 2.877952 2.829175 2.924783 2.904080 2.900273 2.872093 2.802859 2.802519 2.934920 3.019931 3.028669 3.011931 3.008042 2.894517 2.980916 2.809027 2.747273 2.625362 2.705501 2.602943 2.703163 2.711057 2.950461 2.808149 2.988996 2.942732 3.258465 3.045103 3.167028 3.185870 3.120684 3.010784 2.990170 3.052092 4.117716 57.409753 57.406203 57.406300 57.407357 57.411316 57.406555 57.406874 57.407764 57.404096 57.394826 57.400760 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.15986 0.83014 0.88411 0.82312 0.96439 0.99713 0.90468 0.17878 0.22861 0.11381 1.15950 0.83067 0.89263 0.52940 0.99332 0.99845 1.01565 0.19484 0.22967 0.18398 1.16053 0.82952 0.96181 0.83472 0.90701 0.91784 0.82960 0.21769 0.22681 0.19115 1.17445 0.81354 0.72661 0.73977 0.90916 0.90453 0.72205 0.05264 0.02335 -0.00145 1.17439 0.81385 0.74866 0.44636 0.84095 0.85244 0.88890 -0.03429 -0.00932 -0.10044 1.17438 0.81380 0.74837 0.45916 0.84886 0.81617 0.91977 -0.01664 0.08944 -0.15432 1.17439 0.81386 0.74873 0.43850 0.92053 0.87031 0.79350 -0.22263 -0.09559 0.20901 1.17437 0.81401 0.75077 0.56814 0.87523 0.83683 0.90435 0.09586 0.13522 0.22400 1.17437 0.81397 0.75175 0.54546 0.88546 0.81672 0.91704 0.14141 0.15263 0.14685 1.17438 0.81396 0.75331 0.57372 0.92328 0.92870 0.76300 0.17135 0.05954 0.20736 1.17437 0.81398 0.75075 0.56064 0.87426 0.86330 0.88240 0.11385 0.20730 0.16004 1.17438 0.81400 0.75172 0.56609 0.85863 0.81318 0.94540 0.05387 0.16005 0.23644 1.17437 0.81397 0.75169 0.55177 0.93194 0.91542 0.77146 0.21289 -0.00131 0.24109 1.17441 0.81413 0.75501 0.53442 0.86987 0.85256 0.88286 0.09287 0.19331 0.05667 1.17441 0.81412 0.75408 0.53548 0.86401 0.81173 0.93032 0.06008 0.16968 0.13552 1.17441 0.81411 0.75416 0.53817 0.92900 0.90951 0.76805 0.11660 0.00474 0.24156 1.17441 0.81413 0.75416 0.53667 0.86852 0.84090 0.89752 0.09473 0.09843 0.16908 1.17441 0.81411 0.75321 0.53852 0.87580 0.81078 0.91828 0.15067 0.17213 0.03008 1.17440 0.81411 0.75385 0.54056 0.92119 0.92021 0.76631 0.05741 0.08659 0.22230 1.17442 0.81415 0.75554 0.54243 0.88205 0.84183 0.87798 0.17188 0.13200 0.05131 1.17442 0.81415 0.75510 0.54244 0.87715 0.81828 0.90677 0.15013 0.20858 -0.00845 1.17442 0.81414 0.75568 0.54365 0.90539 0.93114 0.76482 -0.01453 0.13952 0.22790 0.51356 0.23009 0.51679 0.23317 0.51405 0.22505 0.51514 0.21467 0.51212 0.20391 0.51527 0.22086 0.51576 0.25625 0.51600 0.25732 0.51586 0.25555 0.51605 0.25464 0.51599 0.25645 0.51598 0.25136 0.51562 0.25314 0.51575 0.25569 0.51563 0.25243 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 N N N C 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 -0.084610 -0.028116 -0.076691 -0.064653 0.378495 0.300997 0.349377 -0.378786 -0.345657 -0.368603 -0.400891 -0.373762 -0.363287 -0.226115 -0.249423 -0.250322 -0.248547 -0.237999 -0.256941 -0.243588 -0.238576 -0.242133 0.256345 0.250041 0.260898 0.270186 0.283966 0.263869 0.227989 0.226682 0.228587 0.229308 0.227564 0.232664 0.231242 0.228553 0.231939 0.00000 2.20518738e-01 -1.69931478e-01 1.07297836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5605 -0.4319 2.7272 2.8175 -116.7614 -119.3790 -129.6581 1.8899 -4.7879 6.0996 5.1714 2.5539 -7.7253 1.8899 -4.7879 6.0996 -5.1540 31.1971 28.9246 1.0878 -39.9358 20.5328 8.3742 -34.7386 15.4465 -7.2457 -3119.2760 -3142.3462 -1489.1690 31.2683 -128.2533 32.1212 171.4404 -127.8683 110.3963 -931.5455 -761.6716 -832.7141 42.4352 26.4052 14.3874 0 -895.9949917 4.805E-9 2.962E-5 3.8448431,1.8987374,-5.7435806,1.4051254,-3.5596865,4.5349179 C01 [X(C19H15N3)] 0.2205187 -0.1699315 1.0729784 @ -0.000101235 0.000105388 0.000096579 0.000045414 -0.000108218 -0.000013031 0.000004786 0.000030591 0.000008385 0.000060900 0.000025407 -0.000128029 -0.000060407 -0.000025934 0.000052098 -0.000035858 0.000002831 0.000029490 0.000099396 0.000006698 -0.000014001 0.000005446 0.000007684 -0.000002742 -0.000000896 0.000005149 -0.000011087 -0.000060147 -0.000035205 -0.000016411 0.000006319 0.000002708 -0.000007592 0.000022822 -0.000019438 -0.000015945 -0.000011067 0.000009680 -0.000002387 -0.000007299 -0.000001450 0.000006085 0.000016074 -0.000011581 0.000012369 0.000008407 0.000029787 0.000006698 0.000002039 0.000001290 0.000006173 -0.000004934 0.000003650 -0.000015682 -0.000022677 -0.000004263 -0.000010619 -0.000001426 -0.000001567 0.000007311 -0.000007279 -0.000004215 0.000008561 0.000026827 -0.000003755 0.000001078 -0.000000358 -0.000000682 0.000001955 0.000007400 -0.000007132 0.000006654 0.000012369 0.000004054 -0.000006050 -0.000007026 -0.000004504 0.000008718 -0.000004924 -0.000002070 -0.000001939 -0.000004063 -0.000009007 -0.000007440 -0.000002434 0.000000319 0.000006872 -0.000001706 0.000000374 -0.000001557 0.000004006 -0.000002778 -0.000009826 0.000002128 0.000003367 0.000007043 -0.000000450 -0.000008285 -0.000001122 0.000007298 0.000005606 -0.000001674 -0.000002188 0.000004875 0.000007699 0.000004412 -0.000001184 -0.000006509 0.000000329 0.000001808 -0.000000126 270.22339999999986 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,5,6,7,4,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2/rA:37N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000084340 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 270.22339999999986 0 1 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,5,6,7,4,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2/rA:37N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11366.inp" -scrdir="/scratch/" chk=000084340-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084340 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 14 14 14 12 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 14.0030740 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 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 2 2 2 0 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 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| 0.000187 0.000055 0.105099 0.028425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.176311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.9090624471 250 588 250 75 75 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 0 270.22339999999986 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,5,6,7,4,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2/rA:37N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.262691 0.000000 2.442858 1.187522 0.000000 1.542917 2.414486 3.524765 0.000000 2.523128 3.002830 3.893063 1.551273 0.000000 2.447244 3.637869 4.818813 1.547262 2.523696 0.000000 2.493852 2.927364 3.796459 1.549681 2.597084 2.568917 0.000000 2.883545 3.247641 4.004691 2.567184 1.418601 3.251879 3.869811 0.000000 3.783438 4.899082 6.052156 2.561208 2.999449 1.417959 3.266518 3.798825 0.000000 3.415904 4.004659 4.872940 2.586681 3.825497 2.902134 1.417168 5.092798 3.393594 0.000000 3.805594 4.130590 4.863539 2.592586 1.417581 3.436444 3.003018 2.439274 3.406552 4.135899 0.000000 2.715989 3.966544 5.125420 2.587510 3.701798 1.414972 3.540897 4.103572 2.439478 3.598886 4.787340 0.000000 3.207169 3.069427 3.536836 2.573728 3.056503 3.886980 1.421881 4.265826 4.515457 2.440491 3.124176 4.878102 0.000000 4.267636 4.462302 5.016026 3.872482 2.459389 4.490351 5.030956 1.410853 4.743601 6.283889 2.819452 5.392649 5.222825 0.000000 4.890927 6.089975 7.269063 3.866620 4.342093 2.457238 4.535952 4.943776 1.410936 4.368654 4.731801 2.819719 5.845781 5.798695 0.000000 4.593885 4.932735 5.585657 3.885500 4.993921 4.310829 2.458914 6.313121 4.675073 1.412578 5.075181 4.944470 2.817544 7.435890 5.559698 0.000000 4.939828 5.144059 5.729268 3.890479 2.459374 4.625171 4.401079 2.818194 4.433368 5.538037 1.413042 5.929278 4.343784 2.440145 5.616087 6.419960 0.000000 4.122537 5.370195 6.519565 3.886055 4.854550 2.456635 4.741159 5.180634 2.818658 4.534896 5.806661 1.413920 6.134033 6.339134 2.440231 5.793559 6.859032 0.000000 4.438517 4.205988 4.464413 3.876650 4.433252 5.026816 2.462645 5.666931 5.544768 2.821110 4.293701 5.939433 1.410776 6.564211 6.783444 2.440409 5.426412 7.114293 0.000000 5.132394 5.286776 5.799354 4.398103 2.848867 5.065143 5.252533 2.449993 5.018741 6.477117 2.450985 6.192008 5.261657 1.414234 6.103871 7.488594 1.412509 7.099188 6.467891 0.000000 5.034138 6.293470 7.476343 4.393184 5.121049 2.846477 5.154790 5.543182 2.450806 4.867399 5.791603 2.451866 6.550497 6.523349 1.414737 6.071261 6.733372 1.412519 7.488674 7.068272 0.000000 5.019616 5.023211 5.418967 4.397325 5.247058 5.204018 2.850167 6.560962 5.616487 2.451600 5.147626 5.974107 2.449098 7.563522 6.667349 1.412847 6.378957 6.976587 1.413881 7.491700 7.289536 0.000000 2.524780 2.951266 3.727543 2.749535 2.175799 3.258636 4.192779 1.095495 4.076724 5.328614 3.431742 3.736105 4.720646 2.175804 5.085446 6.606421 3.913618 4.815043 6.125369 3.441563 5.405386 6.950943 0.000000 4.199635 5.149092 6.226035 2.754441 2.767260 2.181976 3.234973 3.729597 1.095001 3.520283 2.707777 3.435057 4.254777 4.461731 2.169780 4.661995 3.647878 3.913577 5.241310 4.434600 3.438225 5.417104 4.286046 0.000000 3.588912 4.440701 5.435464 2.791887 4.130470 2.495421 2.178341 5.285633 2.900371 1.094106 4.579613 2.935635 3.435595 6.520801 3.604745 2.171901 5.963299 3.638214 3.915164 6.814658 3.933136 3.438510 5.407825 3.302786 0.000000 4.171711 4.506751 5.236066 2.803101 2.181073 3.596898 2.652208 3.435666 3.425272 3.574692 1.095087 4.993299 2.697246 3.914486 4.733689 4.318312 2.171817 5.969451 3.629759 3.438116 5.870144 4.348204 4.341772 2.604152 4.121826 0.000000 2.281165 3.417771 4.492643 2.780640 3.990518 2.167004 3.695410 4.255180 3.427128 3.850391 5.227573 1.093262 4.897582 5.613937 3.912958 5.117687 6.383195 2.182322 5.943438 6.553220 3.444344 6.043217 3.683583 4.335089 3.344917 5.488016 0.000000 3.236038 2.827334 3.097734 2.774815 2.763892 4.261842 2.187140 3.764107 4.921233 3.438356 2.804532 5.290196 1.095693 4.557630 6.314486 3.913144 3.807705 6.609135 2.167250 4.582026 7.051944 3.435475 4.289554 4.589308 4.349136 2.674655 5.251454 0.000000 4.888308 5.025914 5.476285 4.739146 3.447918 5.257788 5.991042 2.172992 5.566102 7.240322 3.915137 5.973893 6.192821 1.095707 6.498003 8.426690 3.435368 6.848220 7.545637 2.179989 7.089901 8.567070 2.500403 5.390385 7.424292 5.010185 6.111312 5.483051 0.000000 5.881889 7.043744 8.208401 4.732813 5.007392 3.445712 5.285044 5.622470 2.172242 5.071607 5.136703 3.915449 6.512617 6.291996 1.095762 6.137437 5.858137 3.435933 7.374980 6.404456 2.181080 7.216679 5.892226 2.490149 4.355128 5.062468 5.008668 6.977477 6.997265 0.000000 5.436104 5.863705 6.536826 4.758121 5.937513 4.915684 3.446710 7.246593 5.162925 2.173462 6.020165 5.377262 3.913231 8.391808 5.818452 1.095707 7.360084 6.015282 3.435726 8.448152 6.221343 2.178664 7.494999 5.233289 2.493119 5.229299 5.591238 5.008847 9.377301 6.327351 0.000000 5.908084 6.075198 6.604563 4.764459 3.447337 5.461443 5.029990 3.913959 5.090223 6.058584 2.173960 6.819068 4.833364 3.436071 6.205912 6.776725 1.095795 7.688476 5.711698 2.179060 7.431308 6.630522 5.009370 4.159707 6.535566 2.492113 7.332965 4.345046 4.345437 6.291178 7.679457 0.000000 4.717800 5.909090 6.997469 4.760652 5.785242 3.444699 5.595584 5.990896 3.914452 5.323628 6.823508 2.174721 6.967788 7.161362 3.436292 6.509491 7.870165 1.095824 7.909369 8.027055 2.179049 7.718094 5.473476 5.009380 4.402779 7.012894 2.509323 7.446899 7.569946 4.346355 6.645065 8.733341 0.000000 5.199128 4.746984 4.758090 4.743814 5.082193 6.004590 3.450463 6.221538 6.517247 3.916595 4.816482 6.941092 2.171776 6.976465 7.793792 3.436348 5.762453 8.156048 1.095529 6.781676 8.539097 2.180977 6.726277 6.131832 5.010655 4.195186 6.892210 2.485480 7.927736 8.355147 4.345982 5.940467 8.948504 0.000000 6.191726 6.287476 6.710235 5.493584 3.944484 6.116404 6.318441 3.443504 5.980217 7.535464 3.444923 7.221947 6.248536 2.182608 6.978322 8.507250 2.181522 8.066693 7.393440 1.095626 7.965777 8.451535 4.347295 5.350712 7.878550 4.342876 7.593956 5.516417 2.515555 7.177671 9.464941 2.515449 8.983214 7.618072 0.000000 6.092002 7.353938 8.531953 5.488889 6.178886 3.942219 6.212102 6.541019 3.444181 5.823076 6.798431 3.446256 7.611932 7.447458 2.182978 6.945794 7.671812 2.182120 8.501833 7.975442 1.095747 8.216827 6.377978 4.342283 4.833818 6.860020 4.352665 8.136676 7.953567 2.516775 6.975500 8.324738 2.516220 9.562761 8.818322 0.000000 6.068206 5.997910 6.281337 5.492754 6.312274 6.266928 3.945820 7.626432 6.624265 3.445126 6.126615 6.993665 3.442832 8.590237 7.611801 2.181581 7.294085 7.940963 2.182346 8.450722 8.225496 1.095655 8.028697 6.396250 4.343041 5.271275 7.045357 4.339306 9.598819 8.103365 2.514372 7.446532 8.645852 2.517418 9.373251 9.107221 0.000000 C19H15N3 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 0 270.22339999999986 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,5,6,7,4,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2/rA:37N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050192 0.2964757 0.2136930 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= 68403 LenC2= 11993 LenP2D= 39066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.72D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 246 247 247 247 247 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -895.673566096386 -895.328758719294 0.344807377093 -895.737386181513 -0.408627462220 -894.816807692383 0.920578489130 -895.921324825294 -1.104517132911 -895.971974602753 -0.050649777459 -895.985119053381 -0.013144450628 -895.993596719281 -0.008477665900 -895.994915327083 -0.001318607802 -895.994935363989 -0.000020036906 -895.994941446054 -0.000006082066 -895.994998822959 -0.000057376904 -895.994998787179 0.000000035780 -895.994998734743 0.000000052436 -895.994998832908 -0.000000098165 -895.994999247403 -0.000000414494 -895.994999262601 -0.000000015198 -895.994999262918 -0.000000000317 -895.994999262956 -0.000000000038 -895.994999262920 0.000000000036 -895.994999263 20 8.913341715222e+02 -5.387123568156e+03 1.946885334923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327536. IVT= 210036 IEndB= 210036 NGot= 4160749568 MDV= 3668328533 LenX= 3668328533 LenY= 3668265592 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= 31375 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128482. 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= 31375 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= 1.31D-14 1.00D-09 XBig12= 4.83D+02 7.54D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 6.63D+02 6.19D+00. 111 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.99D+00 2.59D-01. 111 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.15D-03 4.68D-03. 89 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 5.75D-07 5.31D-05. 14 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.67D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 6.48D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.03D-15 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.986 -14.567 228.639 1.594 5.203 188.661 467.489 -75.200 429.564 -14.025 26.263 403.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2983S 2017-06-14T20:09:14.000+02:00 -14.15507 -14.07306 -14.05402 -9.98541 -9.92662 -9.92642 -9.92298 -9.91322 -9.91309 -9.91268 -9.91266 -9.91215 -9.91207 -9.91199 -9.91184 -9.91025 -9.90999 -9.90974 -9.90936 -9.90880 -9.90799 -9.90450 -1.04215 -0.90303 -0.80116 -0.78059 -0.77822 -0.73748 -0.68585 -0.68368 -0.67921 -0.67715 -0.67471 -0.63441 -0.56694 -0.55764 -0.55445 -0.54397 -0.53873 -0.52984 -0.48778 -0.47933 -0.47459 -0.44781 -0.44390 -0.44247 -0.41922 -0.41784 -0.40453 -0.40273 -0.40048 -0.39275 -0.38463 -0.38080 -0.37841 -0.37746 -0.37221 -0.36782 -0.33506 -0.32744 -0.32711 -0.32392 -0.31299 -0.31177 -0.30767 -0.30232 -0.29710 -0.26076 -0.24343 -0.23581 -0.23240 -0.22778 -0.22724 -0.22062 -0.21555 -0.08409 -0.05455 -0.05232 -0.04765 -0.04640 -0.03511 -0.03368 -0.03256 0.06627 0.08430 0.08636 0.08941 0.09332 0.09658 0.10152 0.12340 0.12799 0.12943 0.13301 0.13413 0.13856 0.14116 0.14510 0.15091 0.15427 0.16449 0.16715 0.17998 0.18375 0.19852 0.20320 0.20834 0.21798 0.21988 0.23022 0.23806 0.24215 0.24420 0.25236 0.25868 0.26255 0.26514 0.27261 0.27970 0.28259 0.28799 0.29629 0.30300 0.31019 0.31788 0.32328 0.32817 0.33275 0.33467 0.34259 0.34830 0.35282 0.35724 0.36015 0.36104 0.36372 0.36530 0.36943 0.38015 0.38489 0.38862 0.39937 0.40188 0.40547 0.41035 0.41162 0.42366 0.42536 0.43167 0.43337 0.44293 0.44983 0.45749 0.46295 0.47612 0.48237 0.48749 0.49764 0.50479 0.50982 0.52132 0.52555 0.53939 0.54429 0.56201 0.56497 0.57857 0.58855 0.59675 0.60482 0.61041 0.61763 0.62171 0.62951 0.63498 0.64606 0.65274 0.66408 0.66672 0.68527 0.69836 0.70361 0.70877 0.71787 0.73421 0.73819 0.75454 0.79104 0.81423 0.84152 0.86597 0.88256 0.90578 0.91276 0.91966 0.92214 0.94054 0.94644 0.95241 0.97061 0.98749 1.00023 1.02160 1.03539 1.04695 1.05540 1.06591 1.07333 1.10289 1.12688 1.13984 1.16178 1.18715 1.20018 1.22024 1.23954 1.27712 1.30894 1.32655 1.35859 1.36349 1.37767 1.39563 1.43986 1.50567 1.51795 1.53173 1.56615 22.27676 22.38166 22.39366 22.54844 22.55139 22.55626 22.55906 22.57022 22.58393 22.64248 22.64967 22.68221 22.68376 22.68754 22.69327 22.74617 22.77295 22.77704 22.78907 31.18929 31.51366 31.57810 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 N N N C 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 -0.084535 -0.028145 -0.076711 -0.064718 0.378734 0.300911 0.349380 -0.378754 -0.345520 -0.368449 -0.400971 -0.373815 -0.363421 -0.226180 -0.249450 -0.250362 -0.248562 -0.238007 -0.256920 -0.243582 -0.238522 -0.242203 0.256289 0.250019 0.260820 0.270191 0.283992 0.263902 0.228016 0.226696 0.228615 0.229320 0.227566 0.232644 0.231237 0.228522 0.231972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N C C C C C C C C C C C C C C C C C C C -0.084535 -0.028145 -0.076711 -0.064718 0.378734 0.300911 0.349380 -0.122465 -0.095501 -0.107628 -0.130781 -0.089824 -0.099518 0.001835 -0.022754 -0.021747 -0.019242 -0.010441 -0.024276 -0.012345 -0.010000 -0.010230 0.00000 3.44491495e-01 -1.63005626e-01 -1.04084159e+00 2.30985579e+02 -1.45674066e+01 2.28639398e+02 1.59363908e+00 5.20335957e+00 1.88660631e+02 -7.5932 -2.5851 -0.0003 0.0004 0.0006 4.2774 14.3610 40.5306 51.3681 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 14.2111 40.5283 51.3596 55.0750 67.5884 80.3838 90.0452 116.7834 201.2519 215.9244 238.2332 271.2388 273.7800 300.0420 301.4584 332.5987 387.3896 402.5399 404.1163 412.1724 486.0839 490.8775 505.3685 524.8475 609.5940 614.9390 617.1166 619.2354 626.3101 652.4232 690.8528 703.8249 707.8889 711.1999 759.1936 764.8556 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