Gaussian 09 GINC-KIMIK2123 CBGUSER 000072347 EM64L-G09RevD.01 7-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 280.20009999999985 0 1 AuxInfo=1/0/N:18,16,11,21,19,20,15,22,14,17,12,9,8,10,13,7,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1/rA:36O1NNN2N2N2N1C3C3C3CC3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s2;s3s8;s2s4;s2;s10;s1s3s12;s8;s9;s3;s5s14;s11;s12;s15s17;s19;s4s21;s11;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26702.inp" -scrdir="/scratch/" chk=000072347.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 000072347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 5 5 6 8 8 9 10 11 11 11 12 12 14 14 15 15 16 16 16 17 18 18 18 19 19 20 21 21 22 13 8 10 11 9 13 16 10 22 6 17 7 9 14 15 12 18 23 24 13 19 17 25 20 26 27 28 29 20 30 31 32 21 33 34 22 35 36 1.2355 1.4116 1.4107 1.4658 1.4392 1.4029 1.4697 1.3648 1.351 1.2506 1.3982 1.1413 1.4125 1.4186 1.416 1.3906 1.5192 1.0975 1.0981 1.4752 1.4036 1.3931 1.0892 1.3938 1.0877 1.0945 1.0949 1.0941 1.3815 1.0956 1.0931 1.0955 1.3857 1.0876 1.0866 1.3764 1.0834 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 13 10 6 2 2 9 3 3 8 2 2 4 2 2 2 18 18 23 10 10 13 1 1 3 8 8 17 9 9 20 3 3 3 27 27 28 5 5 14 11 11 11 30 30 31 12 12 21 15 15 17 19 19 22 4 4 21 2 2 2 3 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 13 16 16 22 17 9 14 14 8 15 15 4 12 12 18 23 24 23 24 24 13 19 19 3 12 12 17 25 25 20 26 26 27 28 29 28 29 29 14 20 20 30 31 32 31 32 32 21 33 33 17 34 34 22 35 35 21 36 36 121.4351 118.3159 114.3417 126.93 116.8436 116.2201 119.107 112.8481 122.2383 119.7345 118.0245 122.9418 118.481 118.3919 119.3726 120.2056 120.3945 111.1827 111.6598 110.237 110.6453 105.7059 107.1644 123.3567 119.0727 117.0313 123.2179 114.9425 121.7242 122.4114 120.1926 117.376 122.2392 121.2566 116.498 108.999 110.4548 111.4695 110.9479 107.6947 107.2422 120.2836 120.3027 119.4128 111.0898 113.4511 109.6811 107.9071 107.7221 106.744 120.3727 120.9731 118.6491 119.518 119.5589 120.9222 117.2619 121.2907 121.4355 123.7514 115.1996 121.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 5 5 6 6 7 7 4 4 -1 -2 180.2572 estimate D2E/DX2|estimate D2E/DX2 180.2297 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 10 10 11 11 8 8 11 11 8 8 8 10 10 10 13 13 16 16 9 9 16 16 9 9 9 13 13 13 22 22 10 10 6 6 2 2 14 14 2 2 9 9 3 3 8 8 2 2 4 4 2 2 2 23 23 23 24 24 24 10 10 19 19 10 10 13 13 8 8 25 25 9 9 26 26 5 5 14 14 12 12 33 33 19 19 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 16 16 16 16 16 16 10 10 22 22 17 17 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 9 14 9 14 4 12 4 12 18 23 24 18 23 24 8 15 8 15 1 12 1 12 27 28 29 27 28 29 2 12 21 36 14 20 3 15 3 15 17 25 17 25 20 26 20 26 13 19 13 19 30 31 32 30 31 32 30 31 32 1 3 1 3 21 33 21 33 5 20 5 20 17 34 17 34 15 34 15 34 22 35 22 35 4 36 4 36 55.5266 -123.8676 -153.0622 27.5437 123.9793 -54.1275 -28.4809 153.4124 148.5839 -87.3078 31.6938 -58.0395 66.0687 -174.9297 -31.3281 153.7038 149.6285 -25.3396 173.0772 -11.0293 -7.8742 168.0193 80.9687 -41.1711 -160.2911 -98.179 139.6813 20.5613 -176.0499 2.0532 -0.5658 179.3495 90.3467 -89.9895 5.6409 -179.3868 -174.955 0.0173 179.1806 0.8488 -0.2389 -178.5707 175.5798 -5.3514 0.3796 179.4484 -12.4549 176.2266 169.4578 -1.8607 -51.7184 70.0522 -170.6941 -176.4 -54.6295 64.6243 67.9071 -170.3224 -51.0686 -134.4701 49.3182 37.0129 -139.1988 0.1774 179.3358 -171.6857 7.4726 179.7348 0.068 -1.889 178.4442 -0.5583 179.7646 -179.6688 0.6541 -179.3409 0.3317 0.3258 179.9984 1.2383 179.9953 -177.9394 0.8176 -1.0793 179.01 -179.8345 0.2549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11483 LenP2D= 37230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.35D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00382 0.00480 0.00795 0.00846 0.00949 0.01360 0.01536 0.01663 0.01741 0.01848 0.01882 0.01952 0.02019 0.02051 0.02088 0.02162 0.02201 0.02224 0.02237 0.02274 0.02322 0.02343 0.02391 0.02439 0.03020 0.04319 0.04804 0.05595 0.05619 0.05814 0.07353 0.07620 0.09477 0.09795 0.12863 0.15432 0.15888 0.15966 0.15987 0.15990 0.16000 0.16005 0.16012 0.16016 0.16095 0.16128 0.16408 0.19875 0.21318 0.22099 0.22156 0.22464 0.23176 0.23362 0.23557 0.24035 0.24269 0.24718 0.24963 0.26036 0.26516 0.27188 0.29947 0.30792 0.33833 0.33951 0.34110 0.34190 0.34226 0.34263 0.34392 0.34508 0.34634 0.34959 0.35086 0.35128 0.35242 0.35260 0.35475 0.35614 0.36860 0.38775 0.39198 0.40897 0.41221 0.42539 0.43011 0.43633 0.43954 0.45489 0.45816 0.46384 0.46962 0.48090 0.48638 0.50945 0.51111 0.53704 0.83238 0.87659 1.39126 RFO step: Lambda=-1.96163661D-06. 1 2 3 0.00220881 0.00001592 0.00000000 0.00000965 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.40559 2.71159 2.68185 2.82311 2.71249 2.64883 2.80316 2.58773 2.56824 2.39147 2.70946 2.24439 2.69587 2.67399 2.68044 2.70499 2.90769 2.09168 2.08537 2.83301 2.67754 2.66890 2.06452 2.65583 2.06766 2.09081 2.08130 2.07940 2.67868 2.08656 2.08212 2.08917 2.66220 2.06795 2.06964 2.67030 2.06577 2.07174 2.05202 2.06522 2.05277 2.17728 2.06007 2.02059 2.07283 2.11357 2.11369 2.08974 2.07975 2.12921 2.07645 2.07498 2.02226 2.13076 2.13005 1.95118 1.92959 1.85822 1.91753 1.90658 1.89912 2.18466 2.05106 2.02957 2.09375 2.08924 2.09982 2.11291 2.10381 2.06642 2.12999 2.07700 2.07615 1.95739 1.90140 1.89176 1.91669 1.87182 1.92458 2.01727 2.16943 2.09644 1.93533 1.93760 1.91104 1.90185 1.89199 1.88477 2.10307 2.05641 2.12213 2.07189 2.09854 2.11275 2.05314 2.12259 2.10646 2.15192 2.01832 2.11294 3.23745 3.68915 1.05168 -2.09098 -2.59412 0.54640 2.29106 -0.86594 -0.34995 2.77623 2.49988 -1.64108 0.41899 -1.14615 0.99608 3.05615 -0.92692 2.29207 2.46497 -0.59922 -2.83361 0.33756 0.06275 -3.04927 1.50819 -0.61735 -2.71186 -1.40544 2.75221 0.65770 -3.08427 0.07272 0.00499 -3.13594 3.11711 -0.01500 0.07494 3.13920 -3.06560 -0.00133 -3.11680 0.03557 0.02374 -3.10707 3.04705 -0.08312 -0.01958 3.13344 -0.27741 3.07454 2.84783 -0.08341 -0.98644 1.13037 -3.07339 -3.13553 -1.01871 1.06071 1.06563 -3.10074 -1.02132 -2.51388 0.59822 0.41968 -2.75141 0.01745 3.09977 -2.93261 0.14972 3.12488 -0.02577 -0.02727 3.10527 0.01778 -3.12794 -3.13523 0.00223 3.13664 -0.00079 0.00493 -3.13250 0.05361 -3.13555 -3.02645 0.06758 -0.06765 3.07325 3.12105 -0.02124 0.00008 -0.00006 0.00000 -0.00001 0.00005 -0.00030 0.00005 -0.00009 -0.00001 -0.00039 0.00027 -0.00051 -0.00005 0.00000 0.00002 0.00006 0.00003 -0.00008 -0.00002 0.00012 -0.00008 -0.00018 0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00004 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00007 0.00000 -0.00006 0.00002 -0.00007 0.00005 0.00003 -0.00017 0.00001 -0.00003 0.00002 -0.00004 -0.00003 0.00007 0.00008 -0.00005 -0.00003 -0.00015 0.00001 0.00008 0.00005 0.00002 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-0.00022 0.00060 -0.00015 0.00013 -0.00019 -0.00022 0.00015 0.00004 -0.00005 0.00024 -0.00019 -0.00002 0.00036 -0.00036 0.00010 0.00006 -0.00016 0.00023 0.02606 0.00063 0.00039 0.00011 -0.00013 0.00268 0.00141 0.00315 0.00188 -0.00216 -0.00313 -0.00252 -0.00251 -0.00348 -0.00287 0.00276 0.00168 -0.00025 -0.00133 -0.00271 -0.00359 0.00025 -0.00063 0.00358 0.00380 0.00336 0.00075 0.00097 0.00053 0.00081 0.00209 0.00033 0.00005 0.00345 0.00425 -0.00151 -0.00044 -0.00126 -0.00020 0.00029 0.00043 0.00005 0.00019 0.00123 0.00070 0.00019 -0.00034 -0.00309 -0.00136 -0.00443 -0.00270 0.00052 0.00007 0.00008 0.00166 0.00121 0.00123 0.00102 0.00057 0.00058 0.00327 0.00416 0.00154 0.00243 0.00093 0.00041 0.00267 0.00215 0.00089 0.00011 0.00074 -0.00003 -0.00003 -0.00046 0.00050 0.00007 -0.00097 -0.00053 -0.00012 0.00032 0.00129 0.00088 0.00182 0.00141 -0.00201 -0.00171 -0.00163 -0.00133 2.40571 2.71151 2.68197 2.82321 2.71215 2.64790 2.80375 2.58775 2.56812 2.39149 2.71023 2.24437 2.69594 2.67387 2.68062 2.70490 2.90792 2.09144 2.08522 2.83328 2.67742 2.66854 2.06460 2.65576 2.06767 2.09083 2.08119 2.07928 2.67855 2.08651 2.08224 2.08912 2.66212 2.06794 2.06961 2.67032 2.06574 2.07175 2.05230 2.06505 2.05245 2.17784 2.06016 2.02055 2.07265 2.11344 2.11379 2.08963 2.07977 2.12923 2.07630 2.07518 2.02274 2.13040 2.12992 1.95026 1.92922 1.85888 1.91748 1.90696 1.89948 2.18372 2.05124 2.03002 2.09386 2.08881 2.10016 2.11262 2.10399 2.06653 2.12966 2.07677 2.07670 1.95685 1.90111 1.89181 1.91695 1.87188 1.92506 2.01716 2.16908 2.09690 1.93516 1.93737 1.91164 1.90170 1.89212 1.88458 2.10285 2.05656 2.12217 2.07184 2.09878 2.11256 2.05312 2.12296 2.10610 2.15203 2.01838 2.11278 3.23769 3.71520 1.05231 -2.09059 -2.59401 0.54627 2.29374 -0.86453 -0.34680 2.77812 2.49772 -1.64421 0.41647 -1.14866 0.99260 3.05329 -0.92416 2.29375 2.46472 -0.60056 -2.83632 0.33397 0.06301 -3.04989 1.51177 -0.61355 -2.70850 -1.40469 2.75319 0.65823 -3.08346 0.07481 0.00532 -3.13589 3.12055 -0.01075 0.07343 3.13876 -3.06686 -0.00153 -3.11651 0.03601 0.02379 -3.10687 3.04828 -0.08242 -0.01939 3.13309 -0.28050 3.07317 2.84340 -0.08612 -0.98593 1.13044 -3.07331 -3.13387 -1.01750 1.06193 1.06665 -3.10017 -1.02074 -2.51061 0.60238 0.42122 -2.74899 0.01837 3.10018 -2.92994 0.15187 3.12577 -0.02566 -0.02652 3.10524 0.01775 -3.12840 -3.13474 0.00230 3.13567 -0.00133 0.00481 -3.13218 0.05490 -3.13467 -3.02463 0.06899 -0.06966 3.07154 3.11942 -0.02257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000509 0.000073 0.007896 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.607858e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 5 5 6 8 8 9 10 11 11 11 12 12 14 14 15 15 16 16 16 17 18 18 18 19 19 20 21 21 22 13 8 10 11 9 13 16 10 22 6 17 7 9 14 15 12 18 23 24 13 19 17 25 20 26 27 28 29 20 30 31 32 21 33 34 22 35 36 1.273 1.4349 1.4192 1.4939 1.4354 1.4017 1.4834 1.3694 1.3591 1.2655 1.4338 1.1877 1.4266 1.415 1.4184 1.4314 1.5387 1.1069 1.1035 1.4992 1.4169 1.4123 1.0925 1.4054 1.0942 1.1064 1.1014 1.1004 1.4175 1.1042 1.1018 1.1055 1.4088 1.0943 1.0952 1.4131 1.0932 1.0963 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 10 9 9 13 10 6 2 2 9 3 3 8 2 2 4 2 2 2 18 18 23 10 10 13 1 1 3 8 8 17 9 9 20 3 3 3 27 27 28 5 5 14 11 11 11 30 30 31 12 12 21 15 15 17 19 19 22 4 4 21 2 2 2 3 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 13 16 16 22 17 9 14 14 8 15 15 4 12 12 18 23 24 23 24 24 13 19 19 3 12 12 17 25 25 20 26 26 27 28 29 28 29 29 14 20 20 30 31 32 31 32 32 21 33 33 17 34 34 22 35 35 21 36 36 117.5719 118.3285 117.6153 124.7488 118.0333 115.771 118.7643 121.0984 121.1054 119.7336 119.161 121.9948 118.972 118.8878 115.8671 122.0838 122.043 111.7941 110.5576 106.4681 109.8666 109.2389 108.8118 125.1715 117.5168 116.2858 119.9631 119.7048 120.3106 121.0605 120.5393 118.3973 122.0392 119.0032 118.9544 112.1503 108.9423 108.3898 109.8184 107.2474 110.2705 115.5809 124.2994 120.1174 110.8861 111.016 109.4945 108.968 108.4031 107.9894 120.497 117.8236 121.5893 118.7105 120.2375 121.0516 117.6363 121.6157 120.6912 123.2962 115.6414 121.0624 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 A63 5 6 7 4 -1 185.4923 -DE/DX|=|0.0001 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 10 10 11 11 8 8 11 11 8 8 8 10 10 10 13 13 16 16 9 9 16 16 9 9 9 13 13 13 22 22 10 10 6 6 2 2 14 14 2 2 9 9 3 3 8 8 2 2 4 4 2 2 2 23 23 23 24 24 24 10 10 19 19 10 10 13 13 8 8 25 25 9 9 26 26 5 5 14 14 12 12 33 33 19 19 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 16 16 16 16 16 16 10 10 22 22 17 17 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 9 14 9 14 4 12 4 12 18 23 24 18 23 24 8 15 8 15 1 12 1 12 27 28 29 27 28 29 2 12 21 36 14 20 3 15 3 15 17 25 17 25 20 26 20 26 13 19 13 19 30 31 32 30 31 32 30 31 32 1 3 1 3 21 33 21 33 5 20 5 20 17 34 17 34 15 34 15 34 22 35 22 35 4 36 4 60.257 -119.8041 -148.6324 31.3065 131.2681 -49.6148 -20.0506 159.0665 143.2324 -94.0268 24.0066 -65.6695 57.0713 175.1047 -53.1086 131.3258 141.2327 -34.333 -162.3536 19.3407 3.5955 -174.7101 86.4127 -35.3716 -155.3783 -80.5256 157.6901 37.6834 -176.7159 4.1666 0.2861 -179.6762 178.5972 -0.8595 4.2935 179.8628 -175.6457 -0.0765 -178.5797 2.0381 1.3604 -178.0218 174.5832 -4.7623 -1.1218 179.5327 -15.8943 176.158 163.1684 -4.7793 -56.5191 64.7655 -176.0925 -179.6527 -58.368 60.774 61.0559 -177.6594 -58.5174 -144.0347 34.2754 24.0457 -157.6443 0.9995 177.6038 -168.0262 8.5781 179.0426 -1.4763 -1.5624 177.9188 1.0186 -179.2178 -179.6356 0.128 179.7161 -0.0455 0.2826 -179.479 3.0716 -179.6538 -173.4028 3.8718 -3.876 176.0844 178.823 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 0 280.20009999999985 AuxInfo=1/0/N:18,16,11,21,19,20,15,22,14,17,12,9,8,10,13,7,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1/rA:36O1NNN2N2N2N1C3C3C3CC3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s2;s3s8;s2s4;s2;s10;s1s3s12;s8;s9;s3;s5s14;s11;s12;s15s17;s19;s4s21;s11;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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7.370613 7.970267 7.065741 6.657034 5.421695 7.109232 2.555835 9.175480 0.000000 5.973428 4.445692 6.274308 2.082897 8.252742 9.409403 10.533621 5.534711 6.311112 3.317039 4.642868 3.879150 5.350862 6.200124 7.520805 7.658207 7.442776 4.747335 3.421504 8.040452 2.190277 1.096319 4.175853 5.714969 5.976325 8.236871 8.205134 8.278175 7.732760 5.495238 3.890485 5.344827 4.353283 9.058419 2.536770 0.000000 0.4500567 0.1863145 0.1576885 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= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12880 NPrTT= 66934 LenC2= 11360 LenP2D= 36742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.68D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -981.967444971139 -981.173590096851 0.793854874288 -981.847821169419 -0.674231072569 -982.032554048489 -0.184732879070 -982.224902381689 -0.192348333199 -982.277884559662 -0.052982177973 -982.353340858524 -0.075456298862 -982.362769453038 -0.009428594514 -982.363934898782 -0.001165445744 -982.364084579135 -0.000149680353 -982.364111904338 -0.000027325203 -982.364116483840 -0.000004579501 -982.364041778711 0.000074705129 -982.364038414848 0.000003363863 -982.364042489218 -0.000004074371 -982.364042457619 0.000000031599 -982.364042810777 -0.000000353158 -982.364042843162 -0.000000032385 -982.364042846176 -0.000000003014 -982.364042846343 -0.000000000167 -982.364042846333 0.000000000010 -982.364042846 21 9.789767373923e+02 -5.771801814295e+03 2.068438742910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 4160749568 MDV= 3683863837 LenX= 3683863837 LenY= 3683801892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83007325e-02 3.89717663e-01 1.34597126e-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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034160101 0.041894350 -0.008680877 0.003238768 -0.008361281 -0.010304199 0.000633092 -0.005449507 -0.006357760 -0.012521247 -0.006640654 -0.009828794 -0.030625319 -0.010820101 -0.017421319 0.014951535 0.027037005 -0.049304470 -0.030007215 -0.045472140 0.075368966 -0.006973381 -0.005233092 0.004899686 0.007493622 0.014686572 0.006419017 -0.001839294 -0.009020482 0.011973604 -0.003695214 -0.007535258 -0.011592435 -0.003881695 0.008276412 0.008929923 -0.027610675 -0.018366347 0.004744345 0.009763904 -0.010334687 -0.004359451 0.004467194 0.004898955 0.003686995 0.000517746 0.004249828 -0.002674414 0.029571909 0.010043304 -0.011403992 0.008049813 -0.004384971 -0.005880291 0.003898755 0.013986192 0.005372215 -0.002543238 0.020406412 0.005625679 0.012712178 0.006266232 0.013324017 -0.009830562 -0.022848784 -0.011991023 0.000091707 -0.006056308 0.003819622 -0.006175862 0.006156228 0.002510076 0.001857757 -0.002997568 -0.001655644 0.004166758 0.003446824 0.000358898 -0.003484345 0.007268608 0.004178474 -0.005745002 0.000726675 -0.001157846 0.006691506 -0.004255792 0.000616308 0.000426103 0.005726970 -0.002621849 0.003078777 -0.001803770 0.005039718 -0.001917854 -0.004201212 -0.005161453 -0.000373893 0.006805114 -0.002598296 -0.005059269 0.001857637 0.000583132 0.004376626 -0.001855211 0.004615458 0.002136211 -0.008096154 0.000927980 0.075368966 0.014631757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.400543330685 -982.400912730618 -0.000369399933 -982.400856798753 0.000055931865 -982.400919673811 -0.000062875058 -982.400919949083 -0.000000275272 -982.400987377955 -0.000067428872 -982.400987407402 -0.000000029447 -982.400987623415 -0.000000216014 -982.400987880203 -0.000000256787 -982.400987930614 -0.000000050411 -982.400987944974 -0.000000014360 -982.400987945725 -0.000000000752 -982.400987945788 -0.000000000063 -982.400987945825 -0.000000000036 -982.400987946 14 9.777019005750e+02 -5.710982495177e+03 2.038880080423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 4160749568 MDV= 3683863837 LenX= 3683863837 LenY= 3683801892 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744436 -14.174608 -14.094942 -14.079918 -14.055959 -14.040978 -14.006988 -10.013352 -9.992054 -9.977690 -9.971485 -9.968210 -9.949509 -9.935957 -9.935902 -9.935098 -9.931421 -9.930352 -9.930264 -9.926410 -9.919582 -9.886279 -1.062762 -0.961226 -0.927724 -0.911989 -0.878316 -0.853462 -0.796607 -0.748885 -0.720980 -0.715312 -0.706865 -0.672478 -0.653956 -0.631328 -0.596171 -0.592891 -0.580830 -0.546738 -0.534562 -0.531276 -0.497095 -0.476700 -0.469067 -0.467146 -0.459144 -0.448040 -0.441699 -0.430398 -0.423474 -0.412220 -0.404692 -0.400417 -0.398387 -0.387635 -0.379154 -0.374233 -0.362294 -0.359827 -0.354838 -0.350097 -0.346819 -0.340158 -0.335352 -0.329056 -0.312087 -0.300185 -0.279467 -0.277948 -0.264909 -0.248562 -0.240625 -0.227585 -0.213015 -0.203884 -0.188198 -0.098012 -0.090209 -0.079736 -0.060777 -0.057118 -0.023244 -0.004537 0.054995 0.066451 0.075244 0.080242 0.084435 0.086799 0.095479 0.099993 0.108752 0.116517 0.126532 0.129010 0.136680 0.141710 0.147077 0.153413 0.156550 0.167750 0.170842 0.175010 0.177080 0.179945 0.194890 0.196824 0.203221 0.206028 0.212558 0.220115 0.223317 0.231692 0.246365 0.254147 0.256299 0.264833 0.266727 0.272239 0.278224 0.285360 0.285743 0.290761 0.293137 0.303144 0.309461 0.316007 0.319185 0.328424 0.331319 0.335212 0.347065 0.350753 0.356910 0.358240 0.366374 0.367817 0.379949 0.380680 0.384620 0.389810 0.394526 0.403187 0.405921 0.416398 0.417077 0.425352 0.434385 0.444818 0.445882 0.446663 0.456838 0.467763 0.477302 0.480881 0.485219 0.496405 0.517924 0.528507 0.531054 0.541592 0.550664 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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 1.13253 0.85917 0.97194 0.87303 1.14499 1.17577 1.05227 0.32574 0.33544 0.39670 1.15916 0.83102 0.81051 0.77836 0.96010 1.09032 1.03058 0.08693 0.25224 0.22728 1.15919 0.83099 0.81692 0.75257 0.96100 0.98018 1.13789 0.05883 0.13137 0.39440 1.15970 0.83035 0.88171 0.74908 0.93834 1.04277 0.96278 0.09796 0.13993 0.22644 1.15971 0.83031 0.88226 0.76898 0.82891 1.03979 1.04500 -0.04264 0.26766 0.29113 1.15948 0.83073 0.89078 0.51168 1.01940 0.97987 1.01163 0.02297 0.30380 0.28270 1.16056 0.82949 0.96434 0.84270 0.89267 0.81441 0.93715 0.17698 0.19664 0.24641 1.17437 0.81388 0.75964 0.36246 0.86172 0.89955 0.81298 -0.04249 -0.09855 0.16503 1.17432 0.81394 0.75583 0.37933 0.84532 0.88716 0.85492 -0.06471 -0.05429 0.15317 1.17439 0.81387 0.76662 0.36018 0.83041 0.89921 0.81688 0.09179 0.08376 0.13613 1.17433 0.81422 0.73644 0.63193 0.92833 0.86479 0.83414 0.12751 0.13066 0.08538 1.17429 0.81389 0.75047 0.45069 0.87767 0.88155 0.86868 0.07372 -0.08185 0.06155 1.17451 0.81390 0.78835 0.26781 0.82896 0.90258 0.76173 0.07954 0.10415 0.18704 1.17429 0.81401 0.74494 0.58519 0.89986 0.93358 0.81006 0.09213 0.18759 0.24002 1.17435 0.81403 0.75104 0.55131 0.90486 0.93506 0.78564 -0.00141 0.14759 0.22507 1.17425 0.81435 0.73586 0.71066 0.97998 0.77168 0.93489 0.22771 0.08637 0.20694 1.17438 0.81400 0.76625 0.37498 0.83615 0.89662 0.84598 -0.09749 -0.07959 0.17313 1.17423 0.81432 0.72441 0.69635 0.89725 0.92570 0.89027 0.18014 0.21806 0.17888 1.17444 0.81400 0.76115 0.54886 0.82794 0.95213 0.81401 0.11879 0.06070 0.17373 1.17431 0.81409 0.74453 0.56482 0.93141 0.89040 0.81324 0.17191 0.04027 0.23780 1.17436 0.81417 0.75217 0.52179 0.86739 0.90605 0.85343 0.19671 -0.06716 0.18264 1.17444 0.81415 0.77212 0.50056 0.81484 0.95765 0.80400 0.17186 0.16213 0.17905 0.51080 0.24984 0.51638 0.26593 0.51165 0.20958 0.51478 0.23730 0.51004 0.25498 0.51153 0.25344 0.50574 0.21988 0.50912 0.27138 0.50919 0.23674 0.50926 0.27589 0.50968 0.21197 0.51221 0.23943 0.51287 0.25178 0.51624 0.23983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267574 -0.226480 -0.223341 -0.029064 -0.071101 -0.013032 -0.061349 0.291390 0.255009 0.026762 -0.327723 0.129337 0.091436 -0.481652 -0.287539 -0.642698 0.295590 -0.699609 -0.245756 -0.382780 -0.201562 -0.350806 0.239357 0.217697 0.278773 0.247925 0.234977 0.235031 0.274372 0.219498 0.254074 0.214855 0.278348 0.248359 0.235346 0.243930 0.00000 1.71258064e-02 2.09145597e-02 -1.84177174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0435 0.0532 -0.4681 0.4731 -144.5845 -122.3373 -123.2361 -14.3717 6.3505 -0.1214 -14.5319 7.7154 6.8165 -14.3717 6.3505 -0.1214 133.5373 1.6700 -3.2318 -26.6988 -40.0876 11.2242 18.7917 -9.1649 -5.5201 -17.4076 -7114.4510 -2124.3325 -1053.5287 -68.7940 279.2378 23.4957 -154.5217 14.8306 -112.1248 -1412.1842 -1154.4529 -517.3584 -89.3621 -12.2800 41.1860 0 -982.4009879 8.708E-9 1.517E-4 -10.8041093,5.7361884,5.0679209,-10.6850417,4.7214734,-0.0902719 C01 [X(C15H14N6O1)] 0.0171258 0.0209146 -0.1841772 @ 0.000113732 -0.000003265 0.000011190 0.000011474 0.000032329 0.000118421 0.000363032 -0.000050246 0.000290010 0.000067316 0.000115824 -0.000060035 -0.000644289 -0.000255591 0.000238540 0.000029662 0.000535355 -0.000004842 0.000397170 -0.000407841 -0.000167153 0.000068465 0.000136808 -0.000058599 -0.000140070 -0.000153818 -0.000099204 -0.000059006 -0.000240082 -0.000058045 -0.000217363 -0.000073590 0.000024734 0.000144023 -0.000054764 0.000302427 -0.000421557 0.000096874 -0.000381612 -0.000136128 0.000007630 0.000016887 -0.000035868 0.000175349 0.000056296 -0.000072797 0.000054109 -0.000098908 0.000482234 0.000123310 -0.000110840 -0.000059089 0.000048522 -0.000002807 -0.000125520 0.000069956 -0.000061629 -0.000006749 -0.000063804 0.000011206 0.000016511 -0.000039640 -0.000013695 0.000027415 0.000022074 -0.000019801 0.000041077 0.000079859 -0.000001034 0.000016772 -0.000025459 -0.000006633 -0.000017025 -0.000019227 -0.000003550 0.000017525 -0.000015812 -0.000015936 0.000025752 -0.000005908 0.000019558 0.000015702 -0.000018366 0.000013088 0.000002746 0.000007533 0.000017321 0.000002012 0.000002446 0.000019848 0.000055846 -0.000014662 0.000000026 0.000044736 -0.000019819 0.000001820 0.000023860 -0.000026950 0.000011808 -0.000013328 0.000009546 -0.000005554 -0.000039430 -0.000030194 0.000034691 0.000021156 0.000001514 -0.000017995 280.20009999999985 AuxInfo=1/0/N:18,16,11,21,19,20,15,22,14,17,12,9,8,10,13,7,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1/rA:36O1NNN2N2N2N1C3C3C3CC3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s2;s3s8;s2s4;s2;s10;s1s3s12;s8;s9;s3;s5s14;s11;s12;s15s17;s19;s4s21;s11;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000072347 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H14N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.20009999999985 0 1 AuxInfo=1/0/N:18,16,11,21,19,20,15,22,14,17,12,9,8,10,13,7,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1/rA:36O1NNN2N2N2N1C3C3C3CC3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s2;s3s8;s2s4;s2;s10;s1s3s12;s8;s9;s3;s5s14;s11;s12;s15s17;s19;s4s21;s11;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28786.inp" -scrdir="/scratch/" chk=000072347-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 000072347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000637 0.000160 0.040779 0.009998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.119888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.9995484336 248 584 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.20009999999985 AuxInfo=1/0/N:18,16,11,21,19,20,15,22,14,17,12,9,8,10,13,7,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1/rA:36O1NNN2N2N2N1C3C3C3CC3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s2;s3s8;s2s4;s2;s10;s1s3s12;s8;s9;s3;s5s14;s11;s12;s15s17;s19;s4s21;s11;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.258248 0.000000 2.316810 2.929874 0.000000 4.743698 2.363248 4.476751 0.000000 7.851265 4.869839 5.701968 6.528508 0.000000 8.669209 6.040648 6.496865 7.715105 1.265513 0.000000 9.649532 7.213543 7.483934 8.875769 2.443852 1.187681 0.000000 4.426320 1.434911 2.503088 3.519957 3.728566 4.803179 5.945971 0.000000 3.638797 2.491825 1.435389 4.385419 4.269691 5.090780 6.112829 1.426593 0.000000 3.662654 1.419173 3.111442 1.369367 5.872136 7.006953 8.159739 2.440931 3.090621 0.000000 5.581898 1.493924 4.297393 2.746865 5.096470 6.339458 7.520820 2.514998 3.776685 2.492261 0.000000 2.399863 2.494199 2.516615 2.450314 6.530576 7.536369 8.626186 3.029202 3.007448 1.431417 3.803981 0.000000 1.272983 3.067292 1.401703 3.834265 6.649116 7.525955 8.549980 3.171531 2.513702 2.601669 4.466489 1.499166 0.000000 5.794129 2.464808 3.779352 4.298463 2.408128 3.582209 4.761731 1.415015 2.450444 3.526048 2.928396 4.290052 4.538397 0.000000 4.598521 3.774096 2.458591 5.652722 3.775671 4.285230 5.153069 2.449940 1.418427 4.418555 4.917336 4.264582 3.645322 2.801325 0.000000 2.693594 4.262499 1.483371 5.895309 6.485270 7.102446 7.967828 3.740517 2.502425 4.538502 5.496202 3.841967 2.444007 4.866526 2.919083 0.000000 6.435362 3.766058 4.271254 5.598944 1.433785 2.351946 3.484490 2.461522 2.839200 4.743633 4.309284 5.254874 5.249473 1.412319 2.428676 5.082759 0.000000 5.738603 2.511223 4.890398 3.143334 6.558796 7.783901 8.954897 3.750833 4.766552 3.091441 1.538686 4.249964 4.850624 4.392043 6.025737 5.927818 5.734365 0.000000 2.806131 3.755628 3.735444 2.815994 7.659142 8.638348 9.700169 4.353510 4.310382 2.435282 4.910312 1.416892 2.477184 5.507493 5.445443 4.907171 6.442513 5.212695 0.000000 5.934574 4.288557 3.761696 6.184493 2.521036 2.887594 3.754990 2.853857 2.470255 5.115534 5.152231 5.252044 4.893048 2.452144 1.405405 4.271152 1.417499 6.449312 6.422232 0.000000 4.160501 4.210100 4.954756 2.439728 8.148269 9.195718 10.281811 5.036146 5.321914 2.793801 5.050555 2.453206 3.780033 6.016317 6.486150 6.217314 7.078293 5.269225 1.408774 7.290986 0.000000 4.916088 3.615328 5.202070 1.359052 7.616105 8.753747 9.882723 4.654306 5.307458 2.348038 4.098452 2.784258 4.260303 5.466851 6.535920 6.580204 6.679449 4.312788 2.414163 7.154799 1.413063 0.000000 6.256317 2.149018 5.074192 2.551127 5.135756 6.401109 7.574363 3.069988 4.436834 2.773503 1.106870 4.194261 5.118144 3.171429 5.497560 6.378206 4.554638 2.179511 5.102701 5.569686 4.975210 3.832957 0.000000 6.132799 2.093868 4.511486 3.803184 4.490973 5.700453 6.854527 2.541975 3.787883 3.380420 1.103531 4.574530 4.989844 2.595057 4.714323 5.549752 3.830658 2.168948 5.798336 4.752581 6.061755 5.161800 1.797413 0.000000 6.547625 2.699383 4.679091 4.194226 2.572699 3.837334 5.014378 2.183314 3.447329 3.747847 2.633260 4.781241 5.277871 1.092499 3.893213 5.834644 2.157732 4.149734 5.911229 3.430518 6.183467 5.406404 2.565469 2.266731 0.000000 4.532074 4.657831 2.662605 6.438089 4.671472 4.978751 5.686357 3.438916 2.171201 5.151251 5.877731 4.726124 3.831686 3.895462 1.094161 2.622152 3.418538 6.873213 5.796750 2.158988 6.969075 7.207174 6.508441 5.706206 4.987243 0.000000 2.951107 5.068764 2.159197 6.552585 6.812160 7.285934 8.051647 4.400636 3.020635 5.208562 6.393399 4.329913 2.918479 5.424382 3.053980 1.106410 5.434451 6.927104 5.211350 4.408760 6.582359 7.110810 7.198101 6.460782 6.453730 2.396730 0.000000 3.737323 4.439378 2.115206 6.381375 6.091355 6.643634 7.466525 3.761721 2.620258 5.026062 5.493309 4.594265 3.334024 4.690909 2.775686 1.101376 4.766021 5.962718 5.791069 3.944248 7.032747 7.228770 6.433627 5.329709 5.660929 2.531930 1.806505 0.000000 2.384936 4.653145 2.107392 6.077395 7.453634 8.130331 9.021532 4.438068 3.372915 4.785284 5.808092 4.002509 2.559450 5.675926 3.988267 1.100373 6.048169 5.961315 4.936806 5.331167 6.243337 6.671501 6.740492 5.957344 6.565378 3.717222 1.776772 1.806544 0.000000 5.347806 2.755838 4.511749 3.810627 6.817520 7.982413 9.129416 3.834418 4.588349 3.422951 2.190461 4.310996 4.577625 4.645290 5.837812 5.329795 5.876853 1.104161 5.371792 6.400672 5.665194 4.927176 3.102375 2.526031 4.618266 6.577159 6.388552 5.301443 5.248054 0.000000 5.532126 2.821007 5.109459 2.590422 7.264318 8.503807 9.688311 4.224288 5.165458 2.860994 2.190328 3.947295 4.758559 5.001686 6.512639 6.221246 6.384928 1.101811 4.655291 7.048002 4.521412 3.540797 2.520803 3.092430 4.775079 7.313076 7.168986 6.437987 6.157143 1.795557 0.000000 6.835285 3.457978 5.922330 3.963175 6.931294 8.154844 9.303111 4.585416 5.692929 4.106890 2.173735 5.328720 5.949996 4.981064 6.869714 6.910656 6.292861 1.105538 6.245924 7.143314 6.175113 5.092117 2.515151 2.489194 4.547941 7.760691 7.930370 6.844984 6.948675 1.792243 1.785664 0.000000 2.485391 4.642250 3.956118 3.907952 8.335640 9.228906 10.238653 5.073313 4.746724 3.421429 5.883314 2.156970 2.624304 6.269366 5.750359 4.884318 7.065067 6.143026 1.094313 6.844223 2.190267 3.422084 6.150414 6.715733 6.788242 5.902495 5.004510 5.883214 4.823648 6.175286 5.599619 7.201421 0.000000 6.741147 5.383736 4.630155 7.246396 2.801222 2.659930 3.215926 3.949012 3.457903 6.183977 6.217217 6.239810 5.790239 3.450666 2.173682 4.909648 2.193246 7.515913 7.354066 1.095209 8.254191 8.176597 6.609276 5.755760 4.339836 2.486660 4.866657 4.509233 5.998376 7.440164 8.137411 8.178624 7.694268 0.000000 4.837801 5.301331 5.903400 3.419347 9.110477 10.127985 11.187769 6.101075 6.329024 3.886284 6.098615 3.453255 4.658959 7.048105 7.437214 7.094093 8.069482 6.248823 2.189578 8.249506 1.093159 2.183714 5.955918 7.126427 7.196345 7.855052 7.370613 7.970267 7.065741 6.657033 5.421694 7.109232 2.555836 9.175480 0.000000 5.973428 4.445693 6.274309 2.082897 8.252742 9.409404 10.533621 5.534712 6.311112 3.317040 4.642868 3.879150 5.350862 6.200124 7.520805 7.658207 7.442777 4.747335 3.421505 8.040452 2.190278 1.096320 4.175853 5.714968 5.976325 8.236871 8.205135 8.278175 7.732760 5.495237 3.890484 5.344826 4.353283 9.058419 2.536770 0.000000 C15H14N6O 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 0 280.20009999999985 AuxInfo=1/0/N:18,16,11,21,19,20,15,22,14,17,12,9,8,10,13,7,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1/rA:36O1NNN2N2N2N1C3C3C3CC3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s2;s3s8;s2s4;s2;s10;s1s3s12;s8;s9;s3;s5s14;s11;s12;s15s17;s19;s4s21;s11;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4500567 0.1863145 0.1576885 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= 12880 NPrTT= 66934 LenC2= 11360 LenP2D= 36742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.68D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -982.007854967289 -981.020738289692 0.987116677597 -981.812342423058 -0.791604133366 -979.164025475351 2.648316947707 -982.201964996684 -3.037939521333 -982.135479395018 0.066485601666 -982.335210026142 -0.199730631124 -982.398252001887 -0.063041975745 -982.399627100637 -0.001375098750 -982.400686562525 -0.001059461888 -982.400828965336 -0.000142402811 -982.400869949476 -0.000040984140 -982.400879540264 -0.000009590788 -982.401002834337 -0.000123294072 -982.400998201232 0.000004633104 -982.401003741258 -0.000005540025 -982.401003526288 0.000000214970 -982.401004022330 -0.000000496042 -982.401004080124 -0.000000057795 -982.401004087142 -0.000000007018 -982.401004087373 -0.000000000231 -982.401004087400 -0.000000000027 -982.401004087414 -0.000000000014 -982.401004087 23 9.777017313326e+02 -5.710981910611e+03 2.038879626757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605140. IVT= 207014 IEndB= 207014 NGot= 4160749568 MDV= 3683863429 LenX= 3683863429 LenY= 3683801484 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408890. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.04D+03 1.40D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 9.75D+02 6.31D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.79D+00 2.37D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.23D-03 5.09D-03. 87 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.54D-07 6.52D-05. 18 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 9.81D-11 9.27D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.40D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 540 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.950 0.933 211.949 6.948 2.342 136.734 709.695 -6.915 456.793 -6.326 -4.032 242.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2654.600S Wed Jun 7 21:19:23 2017 -18.74444 -14.17461 -14.09495 -14.07993 -14.05596 -14.04100 -14.00699 -10.01335 -9.99206 -9.97769 -9.97150 -9.96821 -9.94951 -9.93596 -9.93590 -9.93510 -9.93142 -9.93035 -9.93027 -9.92641 -9.91959 -9.88628 -1.06277 -0.96123 -0.92773 -0.91199 -0.87832 -0.85347 -0.79661 -0.74889 -0.72098 -0.71532 -0.70687 -0.67248 -0.65396 -0.63133 -0.59617 -0.59289 -0.58083 -0.54674 -0.53456 -0.53128 -0.49710 -0.47670 -0.46907 -0.46715 -0.45915 -0.44805 -0.44170 -0.43040 -0.42348 -0.41222 -0.40469 -0.40042 -0.39839 -0.38764 -0.37916 -0.37424 -0.36230 -0.35983 -0.35484 -0.35010 -0.34682 -0.34016 -0.33535 -0.32905 -0.31209 -0.30019 -0.27947 -0.27795 -0.26491 -0.24857 -0.24063 -0.22759 -0.21302 -0.20389 -0.18820 -0.09802 -0.09021 -0.07974 -0.06078 -0.05713 -0.02325 -0.00454 0.05499 0.06644 0.07524 0.08024 0.08444 0.08680 0.09548 0.09999 0.10875 0.11652 0.12653 0.12901 0.13667 0.14170 0.14708 0.15339 0.15655 0.16775 0.17083 0.17500 0.17705 0.17991 0.19488 0.19680 0.20321 0.20599 0.21252 0.22008 0.22332 0.23167 0.24635 0.25415 0.25631 0.26483 0.26666 0.27224 0.27823 0.28535 0.28571 0.29076 0.29314 0.30313 0.30945 0.31600 0.31917 0.32841 0.33131 0.33521 0.34707 0.35072 0.35691 0.35823 0.36636 0.36781 0.37995 0.38067 0.38461 0.38983 0.39454 0.40317 0.40591 0.41639 0.41706 0.42537 0.43438 0.44483 0.44587 0.44662 0.45687 0.46777 0.47725 0.48089 0.48520 0.49639 0.51790 0.52848 0.53104 0.54160 0.55064 0.56444 0.57046 0.57773 0.58734 0.60118 0.60881 0.61396 0.61478 0.62953 0.64936 0.65887 0.67206 0.68605 0.69420 0.70663 0.72717 0.73238 0.73600 0.75642 0.78074 0.78833 0.81780 0.83190 0.84139 0.88092 0.89461 0.90686 0.91433 0.92429 0.93276 0.93555 0.97430 0.98148 0.98717 0.99972 1.01149 1.04613 1.06171 1.08022 1.08687 1.09716 1.10464 1.11335 1.11732 1.12925 1.14384 1.17252 1.17752 1.19712 1.20186 1.22975 1.24851 1.26123 1.32922 1.33591 1.34280 1.43188 1.43974 1.47344 1.49146 1.54609 1.60971 1.70050 22.25421 22.35885 22.47009 22.53511 22.54044 22.54965 22.56572 22.57533 22.61065 22.64364 22.64993 22.67776 22.69300 22.73573 22.76755 31.17262 31.48812 31.51884 31.53087 31.54314 31.59099 41.56122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267537 -0.226480 -0.223329 -0.028917 -0.071037 -0.013061 -0.061330 0.291275 0.254834 0.026529 -0.327589 0.129417 0.091375 -0.481451 -0.287381 -0.642727 0.295413 -0.699557 -0.245725 -0.382627 -0.201527 -0.350844 0.239329 0.217695 0.278728 0.247893 0.234973 0.235032 0.274377 0.219486 0.254035 0.214833 0.278331 0.248290 0.235330 0.243943 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 O N N N N N N C C C C C C C C C C C C C C C -0.267537 -0.226480 -0.223329 -0.028917 -0.071037 -0.013061 -0.061330 0.291275 0.254834 0.026529 0.129435 0.129417 0.091375 -0.202723 -0.039488 0.101656 0.295413 -0.011203 0.032606 -0.134337 0.033802 -0.106900 0.00000 -1.59206276e-02 -1.70024338e-02 1.84534589e-01 3.40949784e+02 9.33409235e-01 2.11949090e+02 6.94754130e+00 2.34167500e+00 1.36734342e+02 -3.9932 -3.2332 -0.0005 -0.0004 -0.0003 8.0837 38.7816 51.8565 71.6221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7410 51.8510 71.5890 85.9135 90.0450 104.5616 111.9681 138.8580 163.3306 172.1120 195.2733 222.0852 239.6367 258.4553 289.2097 297.1699 314.7912 337.1957 364.7395 387.8215 395.9659 410.8044 431.5464 450.7943 463.1403 486.3946 514.9676 542.1171 570.2876 595.2148 614.1387 622.6000 651.0201 653.0740 699.4921 725.2502 733.1304 775.8442 791.4339 809.8221 815.7665 828.2075 853.9127 879.4917 934.7178 937.6005 947.2978 962.8332 977.9853 989.8161 1047.0305 1055.2345 1075.4567 1098.1430 1109.6779 1111.4448 1120.4746 1136.5085 1156.0896 1174.5586 1231.0109 1247.8986 1252.0232 1279.5706 1292.5189 1313.2032 1324.5165 1329.5872 1364.1316 1371.4996 1381.2500 1388.0044 1417.2876 1423.1776 1425.2106 1436.5431 1458.2885 1466.4173 1469.8027 1489.6281 1490.5554 1503.7699 1533.7969 1561.8143 1578.0354 1585.4773 1609.5175 2046.4076 2987.9393 2992.8905 2995.0022 3067.2378 3082.9786 3086.7645 3111.4691 3129.1887 3129.2904 3142.3966 3158.4167 3166.1803 3178.5044 3179.9128 7.3092 5.8892 4.4473 6.4291 5.0463 4.9996 4.1553 2.7400 1.2176 2.8441 1.8775 3.0388 5.6863 2.6394 4.7867 3.0942 4.4177 6.1091 5.0373 5.7669 5.0352 5.2079 4.4683 12.2955 4.2667 5.0432 4.6223 3.9516 4.7888 6.8311 4.0083 5.4297 7.1154 7.0228 7.5224 4.1301 5.7920 2.6894 1.4978 1.4367 2.0851 2.8697 3.8066 1.5019 2.0484 1.5093 1.4446 3.7791 1.4370 4.9242 3.3594 3.1479 2.1867 2.0656 2.5249 1.4670 1.6720 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