Gaussian 09 GINC-KIMIK2022 CBGUSER 000256654 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.20079999999984 0 1 AuxInfo=1/0/N:21,22,18,19,15,16,17,12,13,20,11,10,8,9,14,7,6,3,4,5,1,2/E:(3,4)(5,6)(8,9)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:35O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3s7;s4s7;s6;s7;s8;s9;s5s10;s11;s11;s10;s12s15;s13s16;s14;s17;s20s21;s6;s3;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-733.inp" -scrdir="/scratch/" chk=000256654.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000256654 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 16 16 14 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 3 3 3 4 4 4 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 5 5 6 8 24 6 9 25 14 10 23 8 9 11 12 13 14 17 15 16 18 26 19 27 20 18 28 19 29 21 30 31 32 22 33 22 34 35 1.2183 1.2246 1.4826 1.4164 1.0193 1.4746 1.3979 1.0178 1.4804 1.5467 1.1369 1.4357 1.4387 1.4193 1.3874 1.3923 1.4079 1.4012 1.4311 1.4262 1.4185 1.0836 1.4134 1.0838 1.4076 1.3745 1.0867 1.3783 1.0859 1.3973 1.0949 1.0912 1.0916 1.3926 1.0965 1.3995 1.0924 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 8 6 6 9 1 1 2 3 3 3 4 4 10 8 8 9 3 3 7 4 4 7 6 6 14 7 7 15 8 8 18 9 9 19 5 5 10 11 11 18 11 11 19 10 10 21 12 12 15 13 13 16 14 14 22 17 17 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 8 24 24 9 25 25 2 14 14 4 10 23 10 23 23 9 11 11 7 12 12 7 13 13 14 17 17 15 16 16 18 26 26 19 27 27 10 20 20 18 28 28 19 29 29 21 30 30 15 31 31 16 32 32 22 33 33 22 34 34 21 35 35 119.8953 114.53 117.2098 121.9736 116.1955 121.5306 124.2218 117.6983 118.0768 112.0442 112.5486 106.0446 108.1057 108.2066 109.7949 121.2495 119.3976 119.2993 118.1965 120.9081 120.8295 118.2827 121.0861 120.6251 121.9257 120.1538 117.9158 118.6831 118.9684 122.3453 118.9712 121.805 119.2067 118.9918 121.4794 119.5288 122.6448 116.1878 121.1596 120.4844 118.5569 120.9551 120.337 118.8425 120.816 121.1441 120.0318 118.8143 121.6054 118.0545 120.34 121.7633 118.1454 120.0907 119.8235 119.5722 120.6042 120.3365 119.7178 119.9455 119.5813 120.1067 120.3106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 8 8 8 24 24 24 6 6 24 24 9 9 9 25 25 25 6 6 25 25 1 1 2 2 3 3 4 4 23 23 9 9 11 11 8 8 11 11 8 8 9 9 3 3 7 7 4 4 7 7 6 6 17 17 6 6 14 14 7 7 16 16 7 7 15 15 8 8 26 26 9 9 27 27 5 5 10 10 11 11 28 28 11 11 29 29 10 10 30 30 14 14 33 33 17 17 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 21 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 9 9 9 9 14 14 14 14 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 4 10 23 4 10 23 7 12 7 12 3 10 23 3 10 23 7 13 7 13 10 20 10 20 14 17 14 17 14 17 3 12 3 12 4 13 4 13 15 16 15 16 18 26 18 26 19 27 19 27 5 20 5 20 21 30 21 30 18 28 18 28 19 29 19 29 15 31 15 31 16 32 16 32 22 33 22 33 12 31 12 31 13 32 13 32 22 34 22 34 21 35 21 35 20 35 20 35 33.7083 -88.3757 151.561 -178.9264 58.9896 -61.0737 -21.3869 161.5418 -167.9063 15.0224 -29.2998 95.2873 -145.8565 156.9054 -78.5076 40.3487 12.2415 -168.6452 -174.2922 4.8212 159.4941 -21.5122 -21.1239 157.8699 -145.8044 34.9988 89.9102 -89.2866 -27.9323 152.8708 2.0587 179.1324 -175.26 1.8137 2.6364 -176.4812 179.9577 0.84 -1.8432 177.5213 -179.2147 0.1498 175.823 -2.66 -1.171 -179.6541 -179.9453 -0.0525 -0.8527 179.0401 -2.5973 178.4578 176.6168 -2.3281 -179.2618 1.885 1.5096 -177.3436 1.3157 -179.3695 -178.0263 1.2885 -1.1275 179.6363 178.2126 -1.0236 0.6177 -179.5021 179.1408 -0.979 -0.1418 -179.8715 179.9633 0.2336 -177.5395 2.3599 1.4704 -178.6302 -0.6977 179.4248 -179.9959 0.1266 1.144 -179.1315 -179.6351 0.0894 0.1666 -179.6861 179.0335 -0.8193 0.2625 179.842 -179.6359 -0.0564 -1.0729 179.3484 178.7795 -0.7992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11212 LenP2D= 36665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.70D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00624 0.00999 0.01103 0.01219 0.01446 0.01536 0.01677 0.01728 0.01757 0.01813 0.01849 0.01892 0.01942 0.01992 0.02014 0.02063 0.02070 0.02073 0.02096 0.02103 0.02110 0.02113 0.02125 0.02141 0.02199 0.02202 0.02231 0.03950 0.06204 0.06424 0.07157 0.08799 0.14508 0.15211 0.15719 0.15977 0.15998 0.15999 0.15999 0.16000 0.16000 0.16004 0.16017 0.16080 0.16798 0.18646 0.21539 0.22022 0.22054 0.22240 0.22254 0.23056 0.23450 0.23647 0.23930 0.24830 0.25009 0.25097 0.26575 0.28501 0.29788 0.31291 0.32971 0.33582 0.34210 0.34530 0.34627 0.34677 0.34725 0.34735 0.35205 0.35295 0.35521 0.35554 0.36163 0.37539 0.38079 0.39802 0.40066 0.40761 0.41384 0.42150 0.42431 0.43317 0.44360 0.44371 0.44637 0.44750 0.45136 0.45806 0.45977 0.46464 0.47551 0.48598 0.49325 0.69558 0.94495 1.00843 RFO step: Lambda=-4.19705747D-07. 1 2 0.00123857 0.00000059 0.00000316 0.00000315 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.44168 2.46804 2.76259 2.64876 1.92522 2.78562 2.63498 1.93135 2.78742 2.93820 2.08441 2.71854 2.72302 2.72338 2.66252 2.66493 2.69815 2.68135 2.71154 2.70987 2.69226 2.07229 2.68936 2.07119 2.67986 2.64518 2.07011 2.64709 2.07001 2.66310 2.06653 2.07086 2.07098 2.65314 2.06591 2.67823 2.06954 2.06827 2.14340 2.05056 2.07534 2.12888 1.98918 2.11111 2.14122 2.07089 2.07054 1.90459 1.96578 1.89140 1.93436 1.87462 1.89035 2.08759 2.09512 2.09909 2.06324 2.12674 2.09305 2.06198 2.13291 2.08720 2.15823 2.09106 2.03349 2.07251 2.07188 2.13847 2.08956 2.09806 2.09556 2.09121 2.09458 2.09739 2.12776 2.02120 2.13396 2.09811 2.07923 2.10573 2.09616 2.08100 2.10595 2.12660 2.07097 2.08551 2.11782 2.07302 2.09234 2.12065 2.07156 2.09098 2.08662 2.07091 2.12561 2.09968 2.08782 2.09560 2.08529 2.09391 2.10397 0.57863 -1.57734 2.61485 -2.74341 1.38380 -0.70720 -0.27338 2.88682 3.05111 -0.07188 -0.63389 1.54061 -2.68075 2.85224 -1.25645 0.80538 0.38032 -2.81166 -3.12943 -0.03822 2.79389 -0.37182 -0.38201 2.73546 -2.66343 0.44635 1.48041 -1.69299 -0.57182 2.53795 -0.04649 3.07687 -3.13160 -0.00824 -0.00688 -3.09945 3.07810 -0.01447 -0.00811 3.10653 -3.09285 0.02179 3.13482 -0.00945 0.01214 -3.13213 -3.08608 0.05260 0.00442 -3.14008 -0.08348 3.08379 3.08896 -0.02695 -3.11770 0.00835 -0.00570 3.12035 0.02076 -3.13704 -3.09280 0.03259 -0.01941 3.13530 3.09416 -0.03432 0.00059 3.13757 -3.13833 -0.00134 -0.00210 -3.14026 -3.14079 0.00424 -3.08003 0.05125 0.03735 -3.11456 -0.01730 3.12896 3.14074 0.00381 0.00977 -3.13529 3.13806 -0.00700 0.02782 -3.12755 -3.09811 0.02971 -0.01428 3.12435 3.13796 -0.00659 -0.01740 3.12717 3.13803 -0.00059 0.00012 0.00005 0.00004 0.00004 -0.00003 -0.00015 -0.00007 -0.00004 0.00021 0.00006 -0.00002 0.00001 0.00004 0.00004 0.00004 0.00006 0.00002 0.00012 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00011 -0.00006 -0.00005 0.00000 0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00006 -0.00008 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00005 0.00009 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00004 0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00009 -0.00008 0.00001 -0.00001 0.00005 0.00000 -0.00007 -0.00002 0.00014 0.00008 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00015 0.00001 -0.00003 -0.00003 -0.00005 0.00001 -0.00004 0.00001 -0.00020 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00009 -0.00007 0.00005 0.00011 -0.00005 0.00004 -0.00015 0.00011 0.00004 0.00018 -0.00002 0.00004 -0.00006 -0.00019 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00020 -0.00016 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00009 -0.00018 0.00027 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00005 -0.00002 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0.00026 0.00021 -0.00014 0.00005 -0.00022 -0.00019 -0.00014 0.00004 0.00010 0.00009 -0.00002 -0.00007 0.00012 0.00004 -0.00016 0.00016 0.00019 -0.00036 -0.00003 -0.00002 0.00005 0.00006 -0.00013 0.00007 0.00008 -0.00011 0.00003 -0.00034 -0.00022 0.00057 0.00002 0.00005 -0.00007 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00001 -0.00004 -0.00038 0.00027 0.00011 0.00018 -0.00009 -0.00008 0.00001 0.00007 -0.00008 -0.00078 -0.00118 -0.00098 0.00127 0.00087 0.00108 0.00029 0.00003 -0.00185 -0.00211 0.00099 0.00148 0.00114 -0.00122 -0.00074 -0.00108 -0.00076 -0.00078 0.00163 0.00161 0.00057 0.00068 0.00022 0.00032 -0.00007 -0.00064 -0.00060 -0.00117 -0.00024 -0.00082 0.00011 0.00037 0.00001 0.00027 0.00017 0.00018 0.00027 0.00028 -0.00009 -0.00009 -0.00018 -0.00018 -0.00003 0.00005 -0.00029 -0.00021 -0.00016 -0.00007 -0.00017 -0.00008 0.00023 0.00013 0.00078 0.00068 -0.00022 -0.00018 -0.00074 -0.00070 -0.00005 -0.00003 -0.00005 -0.00003 -0.00002 0.00005 -0.00002 0.00005 0.00015 0.00007 0.00007 -0.00002 -0.00004 -0.00009 -0.00012 -0.00018 -0.00034 0.00011 -0.00025 0.00021 0.00003 0.00011 0.00000 0.00009 0.00013 0.00019 0.00006 0.00012 0.00037 0.00035 0.00032 0.00031 -0.00016 0.00001 -0.00063 -0.00046 0.00011 -0.00006 0.00013 -0.00005 2.44166 2.46794 2.76259 2.64890 1.92517 2.78517 2.63480 1.93125 2.78840 2.93834 2.08433 2.71856 2.72310 2.72347 2.66256 2.66503 2.69805 2.68161 2.71154 2.70987 2.69227 2.07231 2.68936 2.07120 2.67976 2.64522 2.07011 2.64712 2.07001 2.66304 2.06655 2.07084 2.07097 2.65341 2.06576 2.67812 2.06954 2.06828 2.14336 2.05102 2.07523 2.12913 1.98946 2.11128 2.14112 2.07085 2.07067 1.90486 1.96599 1.89126 1.93441 1.87440 1.89015 2.08745 2.09516 2.09919 2.06334 2.12672 2.09298 2.06211 2.13295 2.08703 2.15839 2.09125 2.03313 2.07248 2.07186 2.13852 2.08961 2.09793 2.09564 2.09129 2.09447 2.09742 2.12741 2.02098 2.13453 2.09812 2.07928 2.10567 2.09613 2.08105 2.10593 2.12660 2.07101 2.08548 2.11780 2.07307 2.09231 2.12068 2.07157 2.09094 2.08624 2.07118 2.12572 2.09986 2.08772 2.09552 2.08530 2.09399 2.10390 0.57785 -1.57852 2.61387 -2.74214 1.38468 -0.70612 -0.27309 2.88685 3.04926 -0.07399 -0.63290 1.54208 -2.67961 2.85101 -1.25719 0.80430 0.37956 -2.81244 -3.12780 -0.03661 2.79447 -0.37114 -0.38180 2.73578 -2.66350 0.44570 1.47982 -1.69416 -0.57206 2.53714 -0.04638 3.07724 -3.13159 -0.00797 -0.00671 -3.09926 3.07837 -0.01419 -0.00821 3.10644 -3.09303 0.02161 3.13479 -0.00940 0.01185 -3.13235 -3.08624 0.05253 0.00425 -3.14016 -0.08325 3.08393 3.08974 -0.02627 -3.11792 0.00817 -0.00645 3.11965 0.02070 -3.13707 -3.09285 0.03256 -0.01943 3.13535 3.09414 -0.03427 0.00074 3.13764 -3.13826 -0.00136 -0.00214 -3.14036 -3.14091 0.00406 -3.08037 0.05136 0.03710 -3.11436 -0.01727 3.12907 3.14075 0.00390 0.00991 -3.13510 3.13812 -0.00688 0.02818 -3.12720 -3.09779 0.03002 -0.01444 3.12436 3.13733 -0.00705 -0.01729 3.12710 3.13815 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000033 0.005726 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.546367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 5 5 6 8 24 6 9 25 14 10 23 8 9 11 12 13 14 17 15 16 18 26 19 27 20 18 28 19 29 21 30 31 32 22 33 22 34 35 1.2921 1.306 1.4619 1.4017 1.0188 1.4741 1.3944 1.022 1.475 1.5548 1.103 1.4386 1.441 1.4412 1.4089 1.4102 1.4278 1.4189 1.4349 1.434 1.4247 1.0966 1.4231 1.096 1.4181 1.3998 1.0955 1.4008 1.0954 1.4093 1.0936 1.0959 1.0959 1.404 1.0932 1.4173 1.0952 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 8 6 6 9 1 1 2 3 3 3 4 4 10 8 8 9 3 3 7 4 4 7 6 6 14 7 7 15 8 8 18 9 9 19 5 5 10 11 11 18 11 11 19 10 10 21 12 12 15 13 13 16 14 14 22 17 17 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 8 24 24 9 25 25 2 14 14 4 10 23 10 23 23 9 11 11 7 12 12 7 13 13 14 17 17 15 16 16 18 26 26 19 27 27 10 20 20 18 28 28 19 29 29 21 30 30 15 31 31 16 32 32 22 33 33 22 34 34 21 35 35 122.8078 117.4886 118.9082 121.9756 113.9714 120.958 122.6827 118.6533 118.6331 109.125 112.6309 108.3694 110.8307 107.4077 108.309 119.61 120.0413 120.269 118.2151 121.8534 119.9229 118.143 122.207 119.5877 123.6576 119.8087 116.5102 118.7459 118.7098 122.5253 119.7227 120.2101 120.067 119.8173 120.0107 120.1718 121.9115 115.8063 122.2672 120.2127 119.131 120.6497 120.101 119.2324 120.6623 121.8454 118.6578 119.4908 121.3423 118.7752 119.882 121.5041 118.6915 119.8041 119.5543 118.6545 121.7884 120.303 119.623 120.0692 119.4785 119.9724 120.5489 -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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 8 8 8 24 24 24 6 6 24 24 9 9 9 25 25 25 6 6 25 25 1 1 2 2 3 3 4 4 23 23 9 9 11 11 8 8 11 11 8 8 9 9 3 3 7 7 4 4 7 7 6 6 17 17 6 6 14 14 7 7 16 16 7 7 15 15 8 8 26 26 9 9 27 27 5 5 10 10 11 11 28 28 11 11 29 29 10 10 30 30 14 14 33 33 17 17 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 9 9 9 9 14 14 14 14 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 4 10 23 4 10 23 7 12 7 12 3 10 23 3 10 23 7 13 7 13 10 20 10 20 14 17 14 17 14 17 3 12 3 12 4 13 4 13 15 16 15 16 18 26 18 26 19 27 19 27 5 20 5 20 21 30 21 30 18 28 18 28 19 29 19 29 15 31 15 31 16 32 16 32 22 33 22 33 12 31 12 31 13 32 13 32 22 34 22 34 21 35 21 35 20 35 20 33.1533 -90.3748 149.8198 -157.1859 79.286 -40.5194 -15.6634 165.4024 174.8156 -4.1186 -36.3191 88.2704 -153.5956 163.4211 -71.9893 46.1446 21.7906 -161.0962 -179.303 -2.1899 160.0784 -21.3038 -21.8877 156.7302 -152.6034 25.5737 84.8215 -97.0014 -32.763 145.4141 -2.6637 176.2918 -179.4276 -0.4721 -0.3941 -177.5853 176.3623 -0.8288 -0.4648 177.991 -177.2072 1.2487 179.612 -0.5417 0.6956 -179.4581 -176.8195 3.014 0.2532 -179.9133 -4.7831 176.6884 176.9844 -1.5441 -178.6312 0.4784 -0.3267 178.7829 1.1892 -179.7391 -177.2045 1.8672 -1.112 179.6394 177.2822 -1.9664 0.0337 179.7695 -179.8128 -0.0771 -0.1205 -179.9239 -179.9537 0.2429 -176.4726 2.9362 2.1398 -178.4513 -0.9912 179.2759 179.9514 0.2185 0.56 -179.6388 179.7977 -0.401 1.5937 -179.1955 -177.5086 1.7022 -0.8184 179.0119 179.7919 -0.3777 -0.9971 179.1735 179.7957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 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2.499360 5.005072 0.000000 7.975494 6.547318 2.456472 4.216848 6.781883 3.796820 2.465125 1.408945 3.775670 4.504946 2.863039 0.000000 6.749925 4.818020 4.223969 2.455413 5.532200 3.791503 2.464098 3.774192 1.410219 4.416825 2.863806 4.927331 0.000000 2.381802 2.393270 3.813275 3.354682 1.475038 2.629990 5.005788 4.784593 4.370184 1.427799 6.300192 5.923644 5.244721 0.000000 9.312688 7.659552 4.252767 4.904919 8.042974 5.175296 2.474837 2.851468 3.797992 5.814113 1.434885 2.462449 4.297547 7.194926 0.000000 8.803618 6.973791 4.910488 4.249393 7.538273 5.173049 2.473618 3.793020 2.856502 5.778501 1.434004 4.295985 2.463941 6.919708 2.515536 0.000000 4.791615 4.281983 2.882209 3.402966 3.798117 2.573750 3.708651 3.323080 3.749534 1.418911 4.769409 4.146460 4.799469 2.420845 5.358382 5.628211 0.000000 9.158037 7.645188 3.747725 5.074208 7.929091 4.955970 2.832982 2.450569 4.272673 5.603433 2.457570 1.424680 5.122786 7.029719 1.399768 3.783712 5.095111 0.000000 8.112612 6.230597 5.078891 3.743141 6.890247 4.948986 2.829405 4.267271 2.451514 5.528295 2.456300 5.120426 1.423147 6.464823 3.783912 1.400781 5.632022 4.912060 0.000000 2.751895 3.608550 4.954266 4.638232 2.451128 3.936143 6.027977 5.810922 5.481288 2.492310 7.204142 6.819456 6.244449 1.418119 8.028155 7.784261 2.819310 7.857259 7.359501 0.000000 4.993243 5.056892 4.267354 4.650392 4.272805 3.885725 4.972248 4.660278 4.968831 2.471719 5.877193 5.330655 5.839254 2.800950 6.402570 6.623239 1.409251 6.163134 6.600147 2.436830 0.000000 4.151427 4.791880 5.138154 5.166592 3.751021 4.427139 6.012299 5.760425 5.728379 2.873279 7.020204 6.570815 6.499160 2.438514 7.683006 7.650012 2.451562 7.483866 7.414721 1.403980 1.417260 0.000000 3.861197 2.300415 2.090487 2.088647 2.742249 1.103020 3.831954 3.348943 3.346796 2.170633 5.270660 4.536370 4.540260 2.768815 6.089145 6.090759 3.395586 5.781283 5.782299 4.147792 4.586189 4.890773 0.000000 5.815186 4.622121 1.018780 3.302966 4.754459 2.133059 3.358741 2.093604 3.828803 2.965996 4.579307 2.656323 5.238091 4.142027 4.842382 5.818402 3.266972 4.069723 6.071201 5.204810 4.536995 5.370563 2.381485 0.000000 4.302255 2.179416 3.295616 1.022024 3.094353 2.107516 3.371706 3.830341 2.110675 2.847653 4.599453 5.237260 2.690726 3.277421 5.834112 4.871332 3.951488 6.080280 4.101490 4.557755 5.043047 5.301973 2.354399 4.117050 0.000000 8.130189 6.882432 2.711375 4.862907 7.017391 4.149418 3.462552 2.177739 4.662820 4.791724 3.959560 1.096610 5.903773 6.153144 3.449771 5.392477 4.419410 2.190377 6.191111 6.999759 5.527908 6.735789 4.722395 2.478901 5.857831 0.000000 6.409712 4.486031 4.869498 2.711987 5.283208 4.142174 3.460893 4.661435 2.176267 4.676251 3.959750 5.903122 1.096029 5.229615 5.393446 3.451080 5.255860 6.192844 2.189642 6.211490 6.199053 6.638527 4.727126 5.864157 2.515794 6.829006 0.000000 10.331568 8.665517 5.348200 5.882516 9.060646 6.242903 3.465913 3.946919 4.682157 6.836058 2.188445 3.456615 4.943061 8.197023 1.095454 2.750993 6.310681 2.173193 4.143065 8.976053 7.260918 8.560606 7.165412 5.923908 6.768787 4.354761 6.021930 0.000000 9.871731 8.061522 5.888582 5.344619 8.612473 6.241197 3.465546 4.677752 3.951889 6.805376 2.188719 4.942671 3.457372 7.954549 2.752431 1.095401 6.542479 4.143648 2.174195 8.756534 7.456876 8.530094 7.167060 6.750840 5.953271 6.022054 4.355291 2.533043 0.000000 5.766179 4.980590 2.511950 3.489628 4.694584 2.744074 3.071437 2.563075 3.514670 2.167366 3.990286 3.179808 4.629970 3.415359 4.390470 5.004166 1.093561 4.051477 5.258216 3.912453 2.167760 3.438104 3.695410 2.922089 4.254412 3.509263 5.292229 5.336648 5.854988 0.000000 10.086607 8.648533 4.627623 6.138946 8.884530 5.920835 3.928762 3.434647 5.368254 6.517711 3.451608 2.175702 6.195507 7.940795 2.165340 4.675847 5.910193 1.095850 5.894018 8.704972 6.881990 8.241442 6.699213 4.776432 7.151127 2.501636 7.272649 2.504201 4.854841 4.834854 0.000000 8.754007 6.893306 6.144145 4.623645 7.584743 5.912818 3.925250 5.363047 3.434950 6.426779 3.450144 6.193302 2.173463 7.241685 4.675963 2.165470 6.550589 5.893876 1.095917 8.075625 7.421224 8.151428 6.701077 7.143667 4.810418 7.271116 2.500190 4.854026 2.504144 6.242452 6.827617 0.000000 2.383035 3.867211 5.907264 5.422712 2.611274 4.794635 7.015097 6.832020 6.350769 3.465316 8.207680 7.873454 7.020403 2.166352 9.082675 8.716989 3.911923 8.931577 8.186191 1.093235 3.441898 2.187104 4.835882 6.122854 5.176049 8.032835 6.849442 10.029350 9.696547 5.005016 9.787541 8.833217 0.000000 6.063125 6.129055 4.883040 5.463798 5.367598 4.744175 5.359797 5.042315 5.568976 3.455397 6.052064 5.474321 6.385979 3.896028 6.393539 6.809310 2.170501 6.135245 6.951710 3.430427 1.095154 2.182510 5.521178 5.113170 5.945689 5.646868 6.846149 7.150787 7.526542 2.489079 6.734226 7.755849 4.354158 0.000000 4.799215 5.734167 6.196066 6.231954 4.618576 5.521485 7.002488 6.767805 6.741211 3.967755 7.927364 7.497690 7.432443 3.432689 8.541617 8.510459 3.445198 8.348781 8.283584 2.168960 2.187084 1.094479 5.965053 6.388454 6.330883 7.630801 7.541652 9.365733 9.336294 4.343501 9.051319 8.964615 2.526740 2.522282 0.000000 0.5386002 0.1934249 0.1738248 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= 241 241 241 241 242 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11191 LenP2D= 36520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.86D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -968.531941304070 -968.648257607260 -0.116316303191 -966.688459806858 1.959797800402 -968.826543705606 -2.138083898748 -968.434221149139 0.392322556468 -968.927585375177 -0.493364226038 -968.966967237444 -0.039381862267 -968.975731546025 -0.008764308581 -968.980169207918 -0.004437661893 -968.980424250992 -0.000255043074 -968.980480253976 -0.000056002984 -968.980497005684 -0.000016751708 -968.980502351334 -0.000005345650 -968.980342681707 0.000159669627 -968.980342102633 0.000000579074 -968.980342968139 -0.000000865507 -968.980342924703 0.000000043436 -968.980343720437 -0.000000795734 -968.980343781170 -0.000000060733 -968.980343781703 -0.000000000533 -968.980343781854 -0.000000000151 -968.980343781857 -0.000000000004 -968.980343782 22 9.653155277308e+02 -5.682544921806e+03 2.035811589188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36382691e-01 1.28038492e+00 7.23388587e-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 8 8 7 7 7 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 0.097102207 -0.006801205 -0.012122523 -0.065522014 -0.066366422 -0.033705962 -0.002902931 -0.010241035 0.016489157 -0.007945316 0.008544977 -0.010207495 -0.024806736 0.060645110 0.039927657 0.007645238 -0.003998491 -0.018419164 0.006847531 -0.002956069 -0.003924035 0.017676607 -0.009954064 -0.007375503 0.015647570 0.003920911 -0.009877775 -0.007909496 -0.011366055 -0.015035096 -0.008151063 0.003654170 0.004377671 -0.008517497 0.004422511 0.001494087 -0.005282640 -0.001306297 0.003614208 0.005798699 0.007803594 0.007869390 -0.006873349 -0.011514115 0.010308006 -0.008522439 0.010890943 -0.000800598 -0.010139669 0.007941857 0.004293554 0.001973164 0.015291018 -0.008726517 0.001739402 -0.014421396 0.006151038 0.013192244 -0.006377623 -0.001774057 -0.006522120 0.007968736 0.006703553 0.008424690 0.003696686 0.006291783 -0.008928074 0.007141165 0.017473195 -0.000078609 0.000508914 -0.003327867 0.001280097 -0.000174228 -0.000800389 0.004535822 0.004484689 -0.005709830 0.005604575 -0.005876876 0.000425648 -0.005551379 0.001082142 0.002448722 -0.005740018 0.000795518 0.003049214 0.000951753 -0.000014637 -0.002721586 -0.002338248 0.002651237 0.000099915 -0.001728413 -0.001833028 0.002061816 -0.002127789 -0.000217735 -0.001191739 -0.000826106 0.001341579 0.001048505 0.001994307 0.000633518 0.001593016 0.097102207 0.017049876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.002010897243 -969.002050815763 -0.000039918519 -969.002037061320 0.000013754443 -969.002051092829 -0.000014031510 -969.002051762227 -0.000000669398 -969.002051802240 -0.000000040012 -969.002051839140 -0.000000036901 -969.002051841407 -0.000000002266 -969.002051841472 -0.000000000065 -969.002051841500 -0.000000000028 -969.002051841480 0.000000000020 -969.002051841 11 9.643379061313e+02 -5.653577985168e+03 2.022023114301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802316 -18.801813 -14.210894 -14.032141 -14.021820 -10.002556 -9.982372 -9.957080 -9.952922 -9.952313 -9.940352 -9.937953 -9.936389 -9.932924 -9.914262 -9.912073 -9.906966 -9.904161 -9.903967 -9.899449 -9.896335 -9.894023 -1.107895 -0.952408 -0.907506 -0.838031 -0.821175 -0.788713 -0.745935 -0.734988 -0.725825 -0.697123 -0.674471 -0.650813 -0.641862 -0.623575 -0.579955 -0.571834 -0.565959 -0.550535 -0.521405 -0.506828 -0.496365 -0.481770 -0.477209 -0.469847 -0.460873 -0.456580 -0.436738 -0.428052 -0.427618 -0.420683 -0.412713 -0.404391 -0.398795 -0.388641 -0.366768 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-6.2404821,3.3597182,2.8807639,7.4065789,4.2679166,-5.3550284 C01 [X(C17H13N3O2)] -0.0712383 1.569001 0.5618217 @ 0.000114988 -0.000052425 0.000011568 -0.000017916 -0.000068342 -0.000008531 0.000101942 0.000052690 -0.000108312 0.000096762 0.000105166 0.000044676 -0.000052984 -0.000072830 -0.000101713 -0.000145155 -0.000127772 0.000108928 -0.000058822 0.000012324 0.000012501 0.000008261 -0.000061929 -0.000027540 0.000162447 0.000002329 -0.000130265 0.000006732 -0.000182769 -0.000102004 -0.000049227 0.000012169 0.000018160 -0.000024992 0.000049536 0.000016927 -0.000067473 -0.000032394 0.000052056 -0.000084528 0.000276998 0.000198325 0.000002039 -0.000017141 0.000013752 -0.000017295 0.000029242 -0.000001234 0.000018623 0.000117610 0.000084842 0.000010752 0.000033524 -0.000036371 0.000019614 -0.000001311 -0.000004072 0.000172170 -0.000194538 -0.000040760 0.000036666 -0.000059717 -0.000026109 -0.000090193 0.000101231 0.000047411 -0.000026428 -0.000003448 0.000014436 -0.000043369 -0.000019214 0.000009876 -0.000042527 0.000012885 -0.000030034 0.000025914 -0.000008081 -0.000009423 0.000000120 0.000012555 -0.000005536 -0.000000436 0.000024205 -0.000017997 -0.000002349 0.000002686 -0.000002971 0.000017694 0.000018926 0.000002379 0.000002746 0.000001776 0.000001214 -0.000022930 0.000013603 -0.000005839 -0.000045222 0.000026864 0.000000257 0.000003794 -0.000006367 0.000004172 -0.000009417 0.000001959 0.000017229 278.20079999999984 AuxInfo=1/0/N:21,22,18,19,15,16,17,12,13,20,11,10,8,9,14,7,6,3,4,5,1,2/E:(3,4)(5,6)(8,9)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:35O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3s7;s4s7;s6;s7;s8;s9;s5s10;s11;s11;s10;s12s15;s13s16;s14;s17;s20s21;s6;s3;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000256654 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:21,22,18,19,15,16,17,12,13,20,11,10,8,9,14,7,6,3,4,5,1,2/E:(3,4)(5,6)(8,9)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:35O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3s7;s4s7;s6;s7;s8;s9;s5s10;s11;s11;s10;s12s15;s13s16;s14;s17;s20s21;s6;s3;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17974.inp" -scrdir="/scratch/" chk=000256654-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256654 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 16 16 14 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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| 0.000361 0.000085 0.074189 0.016817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.352650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.2149381905 246 580 246 76 76 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 35 35 35 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 0 278.20079999999984 AuxInfo=1/0/N:21,22,18,19,15,16,17,12,13,20,11,10,8,9,14,7,6,3,4,5,1,2/E:(3,4)(5,6)(8,9)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:35O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3s7;s4s7;s6;s7;s8;s9;s5s10;s11;s11;s10;s12s15;s13s16;s14;s17;s20s21;s6;s3;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279834 0.000000 5.622553 4.180652 0.000000 4.816639 2.832084 2.392098 0.000000 1.292083 1.306029 4.440367 3.537608 0.000000 4.311301 2.763569 1.461897 1.474085 3.071372 0.000000 6.962132 5.203774 2.437390 2.432291 5.674732 2.894213 0.000000 6.776123 5.216902 1.401665 2.809542 5.537926 2.514417 1.438591 0.000000 6.066736 4.155066 2.813896 1.394370 4.785352 2.508810 1.440961 2.488852 0.000000 3.668431 2.891235 2.510756 2.494089 2.537894 1.554826 3.700397 3.379335 3.324824 0.000000 8.313846 6.555963 3.759181 3.754536 7.029870 4.329937 1.441153 2.494451 2.499360 5.005071 0.000000 7.975495 6.547318 2.456473 4.216848 6.781884 3.796820 2.465125 1.408945 3.775670 4.504946 2.863038 0.000000 6.749925 4.818020 4.223970 2.455413 5.532201 3.791503 2.464098 3.774192 1.410219 4.416825 2.863806 4.927331 0.000000 2.381802 2.393270 3.813275 3.354682 1.475038 2.629990 5.005788 4.784593 4.370185 1.427799 6.300192 5.923644 5.244722 0.000000 9.312689 7.659552 4.252768 4.904919 8.042974 5.175296 2.474838 2.851468 3.797993 5.814113 1.434885 2.462449 4.297547 7.194927 0.000000 8.803618 6.973790 4.910488 4.249392 7.538273 5.173048 2.473618 3.793021 2.856501 5.778501 1.434004 4.295985 2.463940 6.919708 2.515537 0.000000 4.791615 4.281982 2.882209 3.402966 3.798116 2.573749 3.708650 3.323080 3.749534 1.418911 4.769409 4.146460 4.799469 2.420844 5.358382 5.628211 0.000000 9.158038 7.645188 3.747725 5.074208 7.929091 4.955970 2.832982 2.450569 4.272673 5.603433 2.457570 1.424680 5.122786 7.029719 1.399768 3.783712 5.095111 0.000000 8.112612 6.230597 5.078891 3.743140 6.890247 4.948986 2.829405 4.267272 2.451514 5.528295 2.456301 5.120426 1.423147 6.464823 3.783913 1.400781 5.632022 4.912060 0.000000 2.751895 3.608550 4.954266 4.638232 2.451127 3.936143 6.027976 5.810921 5.481289 2.492310 7.204142 6.819457 6.244449 1.418119 8.028156 7.784261 2.819309 7.857259 7.359500 0.000000 4.993242 5.056892 4.267354 4.650392 4.272805 3.885725 4.972248 4.660278 4.968831 2.471718 5.877193 5.330656 5.839254 2.800950 6.402571 6.623239 1.409251 6.163134 6.600147 2.436829 0.000000 4.151427 4.791879 5.138154 5.166591 3.751021 4.427139 6.012298 5.760425 5.728379 2.873278 7.020203 6.570815 6.499160 2.438513 7.683005 7.650011 2.451562 7.483866 7.414720 1.403980 1.417259 0.000000 3.861197 2.300414 2.090487 2.088647 2.742249 1.103021 3.831953 3.348943 3.346796 2.170634 5.270659 4.536370 4.540260 2.768815 6.089145 6.090758 3.395585 5.781283 5.782298 4.147792 4.586189 4.890773 0.000000 5.815186 4.622120 1.018780 3.302966 4.754458 2.133059 3.358741 2.093604 3.828803 2.965996 4.579307 2.656324 5.238091 4.142026 4.842383 5.818402 3.266972 4.069724 6.071201 5.204810 4.536995 5.370562 2.381485 0.000000 4.302256 2.179415 3.295616 1.022024 3.094353 2.107516 3.371706 3.830341 2.110675 2.847653 4.599453 5.237260 2.690726 3.277422 5.834112 4.871331 3.951487 6.080280 4.101490 4.557756 5.043047 5.301973 2.354398 4.117050 0.000000 8.130189 6.882431 2.711375 4.862906 7.017391 4.149418 3.462552 2.177739 4.662820 4.791724 3.959560 1.096610 5.903773 6.153144 3.449771 5.392477 4.419410 2.190377 6.191111 6.999759 5.527908 6.735788 4.722395 2.478901 5.857831 0.000000 6.409712 4.486030 4.869498 2.711986 5.283208 4.142174 3.460893 4.661435 2.176267 4.676250 3.959750 5.903122 1.096029 5.229615 5.393447 3.451080 5.255859 6.192844 2.189642 6.211490 6.199052 6.638527 4.727125 5.864157 2.515794 6.829006 0.000000 10.331568 8.665516 5.348199 5.882515 9.060646 6.242902 3.465913 3.946919 4.682157 6.836058 2.188445 3.456614 4.943061 8.197022 1.095452 2.750994 6.310681 2.173192 4.143066 8.976052 7.260918 8.560605 7.165411 5.923908 6.768786 4.354760 6.021930 0.000000 9.871731 8.061521 5.888582 5.344619 8.612473 6.241197 3.465547 4.677752 3.951888 6.805376 2.188719 4.942671 3.457372 7.954549 2.752432 1.095401 6.542480 4.143648 2.174196 8.756534 7.456877 8.530094 7.167060 6.750840 5.953271 6.022054 4.355291 2.533044 0.000000 5.766179 4.980590 2.511950 3.489628 4.694584 2.744074 3.071437 2.563074 3.514670 2.167365 3.990285 3.179809 4.629970 3.415359 4.390471 5.004166 1.093561 4.051477 5.258216 3.912453 2.167760 3.438103 3.695410 2.922089 4.254412 3.509262 5.292229 5.336647 5.854989 0.000000 10.086607 8.648532 4.627623 6.138945 8.884529 5.920835 3.928762 3.434646 5.368253 6.517710 3.451607 2.175701 6.195507 7.940795 2.165340 4.675847 5.910193 1.095849 5.894018 8.704971 6.881990 8.241441 6.699212 4.776432 7.151127 2.501636 7.272649 2.504200 4.854840 4.834853 0.000000 8.754008 6.893306 6.144146 4.623645 7.584744 5.912818 3.925250 5.363048 3.434950 6.426779 3.450144 6.193302 2.173463 7.241686 4.675963 2.165470 6.550589 5.893876 1.095917 8.075625 7.421224 8.151428 6.701077 7.143668 4.810419 7.271115 2.500191 4.854026 2.504143 6.242452 6.827616 0.000000 2.383034 3.867210 5.907264 5.422712 2.611273 4.794634 7.015096 6.832019 6.350769 3.465316 8.207680 7.873454 7.020403 2.166351 9.082675 8.716988 3.911922 8.931577 8.186190 1.093235 3.441898 2.187104 4.835881 6.122854 5.176049 8.032834 6.849441 10.029349 9.696547 5.005015 9.787540 8.833218 0.000000 6.063125 6.129055 4.883041 5.463798 5.367598 4.744175 5.359797 5.042315 5.568976 3.455397 6.052064 5.474322 6.385979 3.896028 6.393539 6.809310 2.170502 6.135245 6.951710 3.430427 1.095154 2.182510 5.521179 5.113171 5.945689 5.646868 6.846148 7.150787 7.526543 2.489079 6.734226 7.755849 4.354158 0.000000 4.799215 5.734168 6.196066 6.231954 4.618576 5.521485 7.002488 6.767805 6.741212 3.967756 7.927364 7.497690 7.432444 3.432689 8.541618 8.510459 3.445199 8.348781 8.283584 2.168961 2.187084 1.094480 5.965054 6.388454 6.330884 7.630801 7.541652 9.365733 9.336294 4.343501 9.051319 8.964615 2.526741 2.522281 0.000000 C17H13N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:21,22,18,19,15,16,17,12,13,20,11,10,8,9,14,7,6,3,4,5,1,2/E:(3,4)(5,6)(8,9)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:35O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3s7;s4s7;s6;s7;s8;s9;s5s10;s11;s11;s10;s12s15;s13s16;s14;s17;s20s21;s6;s3;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5386002 0.1934249 0.1738248 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= 12561 NPrTT= 65481 LenC2= 11191 LenP2D= 36520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.86D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -968.542765141918 -968.672078589271 -0.129313447353 -966.761932705291 1.910145883980 -968.822300752071 -2.060368046780 -968.183751046341 0.638549705730 -968.918680832984 -0.734929786643 -968.649068248998 0.269612583986 -968.896015055052 -0.246946806054 -968.957540395985 -0.061525340933 -969.000576559100 -0.043036163115 -969.000802797265 -0.000226238165 -969.001676896867 -0.000874099602 -969.001893640131 -0.000216743264 -969.001910893094 -0.000017252963 -969.001913115428 -0.000002222334 -969.001976564082 -0.000063448654 -969.001973844388 0.000002719694 -969.001977130612 -0.000003286225 -969.001976963533 0.000000167080 -969.001977362548 -0.000000399015 -969.001977395219 -0.000000032671 -969.001977397103 -0.000000001884 -969.001977397276 -0.000000000173 -969.001977397339 -0.000000000063 -969.001977397352 -0.000000000013 -969.001977397 25 9.643383005649e+02 -5.653578366987e+03 2.022023150834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062749. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.38D+04 1.14D+02. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.00D+03 8.53D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.16D+01 3.26D-01. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 9.79D-03 9.44D-03. 91 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.09D-06 1.35D-04. 16 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.19D-10 2.70D-06. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.92D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.327 -11.919 216.983 9.682 10.087 157.208 1604.105 -109.500 498.516 94.776 23.967 339.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3724.100S 2018-02-23T21:55:03.000+01:00 -18.80232 -18.80181 -14.21089 -14.03214 -14.02182 -10.00256 -9.98237 -9.95708 -9.95293 -9.95231 -9.94035 -9.93795 -9.93638 -9.93293 -9.91426 -9.91208 -9.90696 -9.90417 -9.90397 -9.89945 -9.89633 -9.89402 -1.10789 -0.95241 -0.90751 -0.83803 -0.82116 -0.78871 -0.74593 -0.73498 -0.72583 -0.69712 -0.67447 -0.65082 -0.64186 -0.62358 -0.57995 -0.57183 -0.56596 -0.55054 -0.52140 -0.50682 -0.49636 -0.48177 -0.47721 -0.46985 -0.46087 -0.45658 -0.43674 -0.42805 -0.42762 -0.42069 -0.41272 -0.40439 -0.39880 -0.38864 -0.36677 -0.36278 -0.35545 -0.35149 -0.34763 -0.33834 -0.33495 -0.31423 -0.30603 -0.29520 -0.28412 -0.27147 -0.26698 -0.26387 -0.25849 -0.24828 -0.23959 -0.22110 -0.18774 -0.16094 -0.14116 -0.07099 -0.05754 -0.05029 -0.03947 0.00820 0.04082 0.04920 0.05235 0.06221 0.08020 0.09990 0.10587 0.10925 0.11138 0.11280 0.12510 0.13084 0.13677 0.14054 0.14209 0.14717 0.15036 0.15209 0.16227 0.17476 0.18100 0.18522 0.19397 0.19564 0.21424 0.21991 0.22046 0.23041 0.23634 0.24338 0.24741 0.25170 0.25570 0.25914 0.27110 0.27782 0.28825 0.29659 0.30585 0.30760 0.31323 0.31835 0.32601 0.33381 0.33841 0.34340 0.34641 0.34761 0.35341 0.35790 0.36063 0.36858 0.37405 0.37700 0.37854 0.38488 0.38895 0.39378 0.39642 0.40122 0.40784 0.41114 0.41465 0.42092 0.42532 0.43554 0.44732 0.45768 0.46320 0.47835 0.48186 0.48676 0.49174 0.51239 0.51498 0.53067 0.54891 0.55990 0.56811 0.58132 0.58585 0.58873 0.60245 0.60744 0.62046 0.62271 0.63196 0.64448 0.64853 0.65220 0.66031 0.68121 0.68212 0.70321 0.70737 0.72452 0.73634 0.76084 0.76818 0.77521 0.80399 0.82402 0.82828 0.85381 0.87343 0.88139 0.90126 0.91894 0.93734 0.94442 0.95217 0.96211 0.97041 0.98175 0.99133 1.00459 1.00914 1.02038 1.02815 1.06540 1.08890 1.12604 1.13304 1.15028 1.15905 1.18220 1.18447 1.20352 1.21542 1.25354 1.26068 1.27267 1.31053 1.35380 1.37291 1.42273 1.45095 1.48724 1.53417 1.55367 1.59891 1.72720 22.26084 22.30441 22.49576 22.51637 22.55000 22.56945 22.59947 22.60093 22.62832 22.64236 22.66219 22.67355 22.69562 22.73354 22.75484 22.76660 22.80401 31.34225 31.52368 31.55886 41.45758 41.54469 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 O O N N N 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 -0.204792 -0.241342 -0.438256 -0.391301 0.009663 -0.339508 0.013648 0.331324 0.327502 0.399194 0.479997 -0.466465 -0.446456 0.171509 -0.496831 -0.492279 -0.311074 -0.204569 -0.202902 -0.354084 -0.249188 -0.217664 0.284750 0.299659 0.329510 0.224460 0.227632 0.238014 0.237010 0.273778 0.221960 0.221559 0.282461 0.239801 0.243280 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 O N N N C C C C C C C C C C C C C C C C C -0.204792 -0.241342 -0.138598 -0.061791 0.009663 -0.054757 0.013648 0.331324 0.327502 0.399194 0.479997 -0.242005 -0.218825 0.171509 -0.258817 -0.255270 -0.037296 0.017391 0.018658 -0.071623 -0.009387 0.025616 0.00000 2.67823015e-01 -1.55204332e+00 5.49740319e-01 4.57326537e+02 -1.19191560e+01 2.16982667e+02 9.68249960e+00 1.00868919e+01 1.57207775e+02 -12.9277 -7.7387 0.0006 0.0008 0.0010 4.9442 32.7888 39.3115 54.4286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6309 39.2557 54.4047 88.2144 117.6865 153.8870 174.8160 181.2081 224.3855 240.9083 274.1049 307.5757 331.2266 384.1324 395.0878 417.2439 420.0414 437.3991 464.0522 468.3896 486.9467 500.4817 519.6666 557.6104 563.6242 587.8367 606.6983 627.8960 635.3984 642.8362 653.1689 658.5136 726.0529 754.1598 758.7193 763.1528 778.9757 783.5647 805.0151 814.0719 824.0277 836.8616 854.5474 884.4098 891.8107 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