Gaussian 09 GINC-KIMIK2064 CBGUSER 000198993 EM64L-G09RevD.01 2-Nov-2017 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 292.2074999999998 0 1 AuxInfo=1/0/N:12,23,16,19,20,21,9,10,15,8,11,22,7,14,18,17,13,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s7;s3;s4s9;s3;s7;s4s5s6;s11;s14;s14;s1s15;s2s17;s16s18;s5;s6;s1s2;s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s21;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13899.inp" -scrdir="/scratch/" chk=000198993.chk nprocshared=4 mem=3GB #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 000198993 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 17 22 18 22 8 9 11 7 10 13 13 20 13 21 8 12 24 25 26 10 27 28 29 30 14 31 32 33 34 35 15 16 17 36 19 37 18 19 38 23 39 23 40 41 42 43 1.3896 1.4655 1.3906 1.465 1.5004 1.5 1.502 1.5018 1.4905 1.3932 1.3946 1.3516 1.3944 1.3522 1.5534 1.5299 1.1264 1.1116 1.1116 1.5406 1.111 1.1133 1.1148 1.114 1.511 1.1129 1.117 1.0951 1.0992 1.0971 1.4209 1.3957 1.3743 1.089 1.4149 1.0892 1.4274 1.3757 1.0857 1.404 1.0979 1.4033 1.0978 1.0977 1.0977 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 18 8 8 9 7 7 10 13 13 4 4 4 8 8 12 3 3 3 7 7 25 3 3 3 10 10 27 4 4 4 9 9 29 3 3 3 14 14 31 7 7 7 33 33 34 4 4 5 11 11 15 14 14 17 14 14 19 1 1 15 2 2 17 16 16 18 5 5 23 6 6 23 1 1 1 2 2 41 20 20 21 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 22 22 9 11 11 10 13 13 20 21 8 12 24 12 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 5 6 6 15 16 16 17 36 36 19 37 37 15 18 18 17 19 19 18 38 38 23 39 39 23 40 40 2 41 42 41 42 42 21 43 43 106.0592 105.9647 110.6433 109.9091 110.8839 113.2499 119.6816 119.1493 117.0995 117.1255 109.8304 109.255 108.988 112.0931 108.1015 108.5108 110.9766 107.9483 113.0814 108.6391 108.9827 107.0464 109.1529 113.3405 108.007 110.1076 109.2439 106.8837 110.9222 107.1554 110.932 110.4104 110.3365 106.9625 110.5213 112.9224 107.8508 110.8772 108.1502 106.273 110.8078 111.7929 111.372 107.203 107.7418 107.7215 118.2934 118.2929 123.2335 118.7436 119.7955 121.4423 116.1489 120.8708 122.9734 122.0902 120.0481 117.8616 127.9236 109.8441 122.2323 109.9501 128.0901 121.9597 116.1258 121.5444 122.3298 122.6996 115.8281 121.4712 122.6657 115.8192 121.5136 108.1818 107.8559 107.8541 107.8939 107.8921 116.8902 117.1165 121.4238 121.459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 22 22 17 17 17 22 22 18 18 18 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 10 10 10 13 13 13 7 7 7 13 13 13 7 7 10 10 20 20 13 13 21 21 13 13 4 4 4 12 12 12 24 24 24 4 4 4 8 8 8 24 24 24 3 3 3 27 27 27 28 28 28 3 3 31 31 32 32 11 11 16 16 11 11 15 15 14 14 36 36 14 14 37 37 1 1 15 15 2 2 17 17 5 5 39 39 6 6 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 17 17 22 22 22 18 18 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 20 20 13 13 21 21 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 15 18 2 41 42 17 19 1 41 42 7 25 26 7 25 26 10 27 28 10 27 28 14 31 32 14 31 32 8 12 24 8 12 24 9 29 30 9 29 30 5 6 5 6 4 6 23 39 4 5 23 40 3 25 26 3 25 26 3 25 26 33 34 35 33 34 35 33 34 35 4 29 30 4 29 30 4 29 30 15 16 15 16 15 16 17 36 17 36 19 37 19 37 1 18 1 18 18 38 18 38 2 19 2 19 16 38 16 38 21 43 21 43 20 43 20 43 179.8861 -0.0737 0.0691 -116.3908 116.5258 -0.0068 179.8847 -0.0382 116.397 -116.4703 -58.9834 -177.9298 63.8412 178.2243 59.278 -58.951 59.7868 -63.3222 178.4571 -177.9898 58.9013 -59.3195 -170.4372 64.7131 -52.404 66.9125 -57.9371 -175.0543 -53.0822 70.2494 -171.3362 95.6861 -140.9823 -22.5679 55.4871 -65.0943 178.4835 -93.4626 145.9561 29.5339 -166.645 18.0734 -19.7023 165.0162 -172.2708 2.7614 -0.9739 179.4047 172.24 -2.7922 1.036 -179.3976 54.2257 172.7555 -70.9367 -67.424 51.1059 167.4136 173.0268 -68.4434 47.8644 167.3358 -73.1467 47.4167 -70.6854 48.8321 169.3956 48.6238 168.1413 -71.2952 -57.4851 61.1478 179.1753 67.5294 -173.8377 -55.8102 -175.3806 -56.7477 61.2798 48.7326 -132.8149 174.7381 -6.8095 -69.1171 109.3353 178.2942 -2.6314 -0.1317 178.9427 -178.1159 1.8393 0.2937 -179.7511 179.9422 -0.1025 0.8891 -179.1555 -0.2018 179.8556 179.8421 -0.1006 0.0524 -179.847 -179.9102 0.1904 -179.9134 0.0288 -0.0336 179.9086 -0.62 179.6839 178.9804 -0.7157 0.5871 -179.7169 -178.955 0.741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13245 LenP2D= 41791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00240 0.00377 0.00480 0.00777 0.00839 0.00933 0.00967 0.01479 0.01565 0.01793 0.01808 0.01824 0.01952 0.02024 0.02030 0.02041 0.02051 0.02092 0.02138 0.02160 0.02168 0.02203 0.02252 0.02338 0.02710 0.04020 0.04372 0.04566 0.04922 0.05065 0.05174 0.05403 0.05529 0.05702 0.05805 0.06053 0.06183 0.06410 0.07320 0.08075 0.08729 0.08912 0.09044 0.09138 0.09910 0.10031 0.10765 0.11579 0.11839 0.13428 0.13946 0.14829 0.15526 0.15948 0.15993 0.16000 0.16001 0.16002 0.16012 0.16085 0.16184 0.17124 0.17992 0.21199 0.22082 0.22437 0.22726 0.23165 0.23556 0.24227 0.24639 0.24837 0.24914 0.25112 0.25264 0.26330 0.26853 0.27803 0.29557 0.30205 0.31034 0.31176 0.31502 0.31872 0.32007 0.32106 0.32258 0.32379 0.32436 0.32464 0.32566 0.32827 0.32947 0.33741 0.33824 0.33916 0.33926 0.33928 0.33984 0.34026 0.34258 0.34712 0.34922 0.35082 0.35355 0.35643 0.35796 0.38945 0.40480 0.41903 0.43112 0.43971 0.44830 0.45200 0.45879 0.46262 0.46657 0.48296 0.49230 0.50146 0.52068 0.55128 RFO step: Lambda=-4.98914225D-08. 1 2 3 0.00155190 0.00000176 0.00000000 0.00000084 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.68243 2.80976 2.68092 2.81235 2.80282 2.80426 2.80128 2.81075 2.79196 2.60544 2.61862 2.56524 2.61938 2.56563 2.92421 2.92262 2.08382 2.09011 2.11722 2.90659 2.11708 2.08671 2.09481 2.07944 2.88320 2.11671 2.09581 2.08930 2.08548 2.08600 2.69656 2.67519 2.63363 2.06542 2.69086 2.07122 2.66806 2.63712 2.06513 2.67475 2.07232 2.67400 2.07239 2.08649 2.08574 2.06347 1.84406 1.84103 1.92333 1.96374 1.97043 2.03451 2.11918 2.12538 2.03203 2.03203 1.89717 1.94568 1.85234 1.96730 1.89913 1.89820 1.94742 1.89797 1.94196 1.89990 1.89258 1.88252 1.92365 1.93880 1.90082 1.90953 1.90619 1.88415 1.92719 1.91527 1.88208 1.90333 1.94322 1.89230 1.97182 1.95576 1.86394 1.90206 1.90813 1.85794 1.91940 1.94281 1.92445 1.88361 1.88571 1.90651 2.05412 2.05107 2.17799 2.08316 2.10204 2.09725 2.04698 2.09544 2.14062 2.12863 2.08130 2.07325 2.22398 1.92578 2.13342 1.93085 2.22994 2.12235 2.03771 2.12584 2.11961 2.14984 2.01840 2.11494 2.14969 2.01831 2.11518 1.88288 1.90263 1.90273 1.90213 1.90152 1.97003 2.02477 2.12920 2.12921 3.13477 -0.00984 0.01679 -2.04638 2.07927 0.01167 -3.13998 -0.01744 2.04604 -2.08070 -1.05954 3.12781 1.05678 3.00775 0.91192 -1.15911 1.04949 -1.06993 3.14032 -3.02154 1.14223 -0.93070 -2.89900 1.22748 -0.80057 1.19368 -0.96303 -2.99108 -0.87650 1.30243 -2.91663 2.36078 -1.74347 0.32065 0.89475 -1.20385 3.02139 -2.34290 1.84169 -0.21626 3.10419 -0.04034 0.06329 -3.08124 3.13050 -0.00792 0.00279 -3.14095 -3.12934 0.00909 -0.00519 3.14032 0.93566 3.03036 -1.20912 -1.23048 0.86421 2.90792 2.94562 -1.24287 0.80084 3.02368 -1.17284 0.94598 -1.12033 0.96633 3.08515 0.98728 3.07394 -1.09042 -0.94544 1.16031 -3.03558 1.19130 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0.00003 0.00004 -0.00007 0.00010 0.00011 0.00001 0.00015 0.00016 0.00012 0.00017 0.00018 0.00014 0.00010 0.00011 0.00007 0.00018 0.00015 0.00000 0.00024 0.00021 0.00006 0.00011 0.00008 -0.00007 0.00121 0.00145 0.00133 0.00157 0.00133 0.00158 0.00014 0.00010 -0.00010 -0.00014 -0.00014 -0.00021 0.00011 0.00004 -0.00015 0.00006 -0.00011 0.00010 -0.00006 0.00000 0.00001 0.00007 0.00000 0.00016 -0.00018 -0.00002 0.00021 0.00015 0.00002 -0.00004 0.00046 0.00034 -0.00006 -0.00018 -0.00044 -0.00033 0.00013 0.00025 0.00012 0.00003 0.00009 0.00000 -0.00010 -0.00014 0.00009 -0.00003 0.00007 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00010 -0.00006 0.00001 0.00000 -0.00002 -0.00008 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00000 -0.00003 -0.00001 0.00005 -0.00001 0.00020 0.00010 -0.00019 -0.00003 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00004 0.00003 0.00007 -0.00006 0.00002 -0.00002 -0.00010 0.00015 0.00007 -0.00007 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00016 0.00010 0.00002 -0.00014 0.00013 -0.00014 0.00008 0.00007 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00010 -0.00005 -0.00005 -0.00012 0.00011 0.00002 -0.00003 0.00019 -0.00016 0.00001 -0.00011 0.00010 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00005 0.00010 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 0.00012 -0.00002 0.00001 0.00001 -0.00084 -0.00106 0.00171 0.00176 0.00166 0.00109 0.00086 -0.00172 -0.00178 -0.00167 -0.00024 -0.00016 -0.00020 -0.00055 -0.00047 -0.00051 0.00017 0.00022 0.00010 0.00036 0.00041 0.00030 -0.00070 -0.00080 -0.00078 -0.00093 -0.00103 -0.00102 0.00021 0.00016 0.00017 0.00161 0.00156 0.00157 -0.00023 -0.00006 -0.00010 -0.00164 -0.00147 -0.00151 -0.00061 -0.00069 0.00085 0.00077 -0.00010 -0.00001 -0.00025 0.00018 0.00014 0.00005 0.00017 -0.00028 -0.00003 -0.00006 -0.00011 -0.00002 -0.00005 -0.00009 0.00000 -0.00003 -0.00007 0.00037 0.00035 0.00035 0.00034 0.00031 0.00032 0.00034 0.00032 0.00033 0.00011 0.00004 0.00002 0.00019 0.00012 0.00010 0.00011 0.00004 0.00003 0.00258 0.00289 0.00271 0.00302 0.00279 0.00310 0.00021 0.00000 -0.00010 -0.00031 -0.00024 -0.00034 0.00007 -0.00003 -0.00016 0.00008 0.00005 0.00028 0.00001 0.00006 0.00010 0.00015 -0.00003 0.00020 -0.00023 -0.00001 0.00022 0.00018 -0.00004 -0.00009 0.00044 0.00036 0.00000 -0.00009 -0.00040 -0.00032 0.00007 0.00015 2.68254 2.80979 2.68101 2.81235 2.80272 2.80412 2.80136 2.81072 2.79203 2.60543 2.61867 2.56522 2.61940 2.56560 2.92422 2.92262 2.08382 2.09012 2.11719 2.90669 2.11702 2.08672 2.09481 2.07941 2.88313 2.11667 2.09582 2.08929 2.08550 2.08600 2.69657 2.67520 2.63365 2.06541 2.69085 2.07122 2.66803 2.63714 2.06512 2.67475 2.07233 2.67400 2.07239 2.08651 2.08568 2.06347 1.84404 1.84102 1.92338 1.96373 1.97063 2.03461 2.11898 2.12535 2.03205 2.03205 1.89715 1.94570 1.85236 1.96726 1.89917 1.89819 1.94737 1.89800 1.94203 1.89984 1.89260 1.88251 1.92355 1.93895 1.90089 1.90947 1.90615 1.88414 1.92721 1.91529 1.88209 1.90317 1.94332 1.89233 1.97168 1.95589 1.86379 1.90214 1.90820 1.85794 1.91939 1.94279 1.92448 1.88361 1.88572 1.90650 2.05422 2.05103 2.17794 2.08304 2.10215 2.09727 2.04694 2.09562 2.14047 2.12865 2.08119 2.07335 2.22399 1.92578 2.13341 1.93084 2.22989 2.12241 2.03765 2.12594 2.11956 2.14985 2.01840 2.11493 2.14970 2.01831 2.11517 1.88288 1.90259 1.90271 1.90211 1.90149 1.97014 2.02475 2.12921 2.12922 3.13393 -0.01090 0.01849 -2.04462 2.08093 0.01276 -3.13912 -0.01916 2.04426 -2.08238 -1.05978 3.12765 1.05658 3.00720 0.91145 -1.15962 1.04966 -1.06971 3.14043 -3.02117 1.14264 -0.93041 -2.89970 1.22668 -0.80136 1.19275 -0.96406 -2.99209 -0.87629 1.30259 -2.91646 2.36239 -1.74191 0.32222 0.89452 -1.20391 3.02130 -2.34454 1.84022 -0.21776 3.10357 -0.04103 0.06413 -3.08047 3.13041 -0.00793 0.00254 -3.14078 -3.12920 0.00914 -0.00502 3.14004 0.93563 3.03029 -1.20922 -1.23050 0.86416 2.90783 2.94562 -1.24290 0.80077 3.02406 -1.17249 0.94633 -1.12000 0.96664 3.08547 0.98763 3.07426 -1.09010 -0.94534 1.16035 -3.03556 1.19149 -2.98601 -0.89874 -3.03291 -0.92722 1.16005 0.73247 -2.44997 2.91865 -0.26379 -1.34027 1.76048 3.09726 -0.06254 -0.00360 3.11979 -3.09255 0.05110 0.00786 -3.13168 3.13520 -0.00280 0.01233 -3.12568 -0.00537 -3.13904 3.13418 0.00051 -0.00122 -3.13326 3.13733 0.00529 -3.13139 0.00231 -0.00111 3.13259 0.00099 3.13809 -3.13878 -0.00169 0.00033 -3.13677 3.13826 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.007174 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.733344e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 17 22 18 22 8 9 11 7 10 13 13 20 13 21 8 12 24 25 26 10 27 28 29 30 14 31 32 33 34 35 15 16 17 36 19 37 18 19 38 23 39 23 40 41 42 43 1.4195 1.4869 1.4187 1.4882 1.4832 1.484 1.4824 1.4874 1.4774 1.3787 1.3857 1.3575 1.3861 1.3577 1.5474 1.5466 1.1027 1.106 1.1204 1.5381 1.1203 1.1042 1.1085 1.1004 1.5257 1.1201 1.1091 1.1056 1.1036 1.1039 1.427 1.4156 1.3937 1.093 1.4239 1.096 1.4119 1.3955 1.0928 1.4154 1.0966 1.415 1.0967 1.1041 1.1037 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 18 8 8 9 7 7 10 13 13 4 4 4 8 8 12 3 3 3 7 7 25 3 3 3 10 10 27 4 4 4 9 9 29 3 3 3 14 14 31 7 7 7 33 33 34 4 4 5 11 11 15 14 14 17 14 14 19 1 1 15 2 2 17 16 16 18 5 5 23 6 6 23 1 1 1 2 2 41 20 20 21 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 22 22 9 11 11 10 13 13 20 21 8 12 24 12 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 5 6 6 15 16 16 17 36 36 19 37 37 15 18 18 17 19 19 18 38 38 23 39 39 23 40 40 2 41 42 41 42 42 21 43 43 105.657 105.4835 110.1986 112.5141 112.8973 116.569 121.4199 121.7755 116.4265 116.4267 108.6997 111.4791 106.1312 112.7183 108.8123 108.7591 111.5787 108.7456 111.2659 108.8564 108.4367 107.8606 110.2168 111.0853 108.909 109.4082 109.2169 107.954 110.4197 109.7369 107.8354 109.053 111.3385 108.4211 112.977 112.0567 106.7956 108.9799 109.3278 106.4519 109.9736 111.3147 110.2629 107.9231 108.0434 109.2347 117.6922 117.5179 124.7897 119.3563 120.4379 120.1636 117.2833 120.0597 122.6486 121.9617 119.2498 118.7883 127.4248 110.339 122.236 110.6294 127.7662 121.6019 116.7519 121.8017 121.4448 123.1768 115.6459 121.1772 123.1679 115.6406 121.191 107.881 109.0129 109.0186 108.9842 108.9491 112.8742 116.0106 121.9941 121.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 22 22 17 17 17 22 22 18 18 18 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 10 10 10 13 13 13 7 7 7 13 13 13 7 7 10 10 20 20 13 13 21 21 13 13 4 4 4 12 12 12 24 24 24 4 4 4 8 8 8 24 24 24 3 3 3 27 27 27 28 28 28 3 3 31 31 32 32 11 11 16 16 11 11 15 15 14 14 36 36 14 14 37 37 1 1 15 15 2 2 17 17 5 5 39 39 6 6 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 17 17 22 22 22 18 18 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 20 20 13 13 21 21 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 15 18 2 41 42 17 19 1 41 42 7 25 26 7 25 26 10 27 28 10 27 28 14 31 32 14 31 32 8 12 24 8 12 24 9 29 30 9 29 30 5 6 5 6 4 6 23 39 4 5 23 40 3 25 26 3 25 26 3 25 26 33 34 35 33 34 35 33 34 35 4 29 30 4 29 30 4 29 30 15 16 15 16 15 16 17 36 17 36 19 37 19 37 1 18 1 18 18 38 18 38 2 19 2 19 16 38 16 38 21 43 21 43 20 43 20 179.6092 -0.564 0.9618 -117.2487 119.1335 0.6684 -179.9077 -0.9993 117.2296 -119.2156 -60.7072 179.2105 60.5492 172.3316 52.2493 -66.412 60.1314 -61.3025 179.9273 -173.1213 65.4448 -53.3254 -166.1005 70.3296 -45.8693 68.3927 -55.1773 -171.3762 -50.2198 74.6238 -167.1105 135.2627 -99.8936 18.3721 51.2655 -68.9756 173.113 -134.2381 105.5208 -12.3906 177.8569 -2.3114 3.626 -176.5423 179.3646 -0.4537 0.1598 -179.9635 -179.2979 0.5206 -0.2974 179.9274 53.6094 173.6266 -69.2774 -70.5014 49.5157 166.6118 168.7717 -71.2112 45.8849 173.2443 -67.1989 54.2006 -64.1903 55.3666 176.766 56.5671 176.1239 -62.4766 -54.17 66.4808 -173.9262 68.2566 -171.0926 -51.4996 -173.7794 -53.1286 66.4644 41.8198 -140.5383 167.0711 -15.287 -76.9518 100.6902 177.4484 -3.5831 -0.2001 178.7683 -177.1763 2.947 0.4466 -179.4301 179.6432 -0.1649 0.7035 -179.1046 -0.308 -179.8567 179.5693 0.0206 -0.0686 -179.5339 179.7689 0.3036 -179.4283 0.1221 -0.0613 179.4891 0.0313 179.7785 -179.8388 -0.0917 0.042 -179.7052 179.8051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:12,23,16,19,20,21,9,10,15,8,11,22,7,14,18,17,13,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s7;s3;s4s9;s3;s7;s4s5s6;s11;s14;s14;s1s15;s2s17;s16s18;s5;s6;s1s2;s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s21;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373588 0.000000 5.281630 6.322880 0.000000 7.478291 8.667922 2.899055 0.000000 9.023817 9.800364 4.698951 2.393272 0.000000 9.738944 10.775995 4.706498 2.393117 2.453710 0.000000 7.320758 8.682300 2.516527 1.501850 3.762517 2.826978 0.000000 6.644704 7.771256 1.500377 2.500296 4.454114 3.712530 1.553404 0.000000 5.589289 6.373635 1.500039 2.496977 3.677584 4.424069 2.942758 2.467421 0.000000 6.318800 7.402165 2.477896 1.490468 2.814636 3.744181 2.498854 2.907964 1.540599 0.000000 4.999673 5.646247 1.502017 4.305210 5.835543 5.831739 3.845450 2.458051 2.472350 3.824362 0.000000 6.899955 8.608256 3.091044 2.472170 4.824924 4.057186 1.529912 2.557620 3.694884 3.058961 4.433094 0.000000 8.697056 9.688136 3.950904 1.393214 1.394577 1.394403 2.503763 3.367842 3.340215 2.487057 5.181855 3.679350 0.000000 3.711195 4.136631 2.475980 5.234457 6.642219 7.043422 4.984513 3.794061 2.999662 4.365784 1.511023 5.311689 6.195731 0.000000 2.483403 3.611376 2.936326 5.510193 7.149086 7.586748 5.219195 4.299736 3.509578 4.536206 2.523271 5.135306 6.668222 1.420853 0.000000 4.127858 3.708428 3.636006 6.218031 7.257565 7.880709 6.135441 4.893041 3.805897 5.268644 2.515357 6.615977 7.005196 1.395694 2.456764 0.000000 1.389578 2.307761 4.244714 6.674293 8.145576 8.820041 6.516249 5.653347 4.566377 5.542581 3.758265 6.355632 7.812539 2.372517 1.374350 2.754923 0.000000 2.305443 1.390588 5.027752 7.489211 8.667713 9.517224 7.453698 6.459194 5.146525 6.296842 4.273137 7.504624 8.484293 2.762679 2.453356 2.368280 1.427410 0.000000 3.608924 2.487252 4.823930 7.324425 8.293246 9.128734 7.326641 6.179488 4.864643 6.211712 3.833828 7.651713 8.156619 2.459327 2.888600 1.414942 2.451274 1.375664 0.000000 10.338546 11.011319 5.927910 3.607007 1.351620 2.775329 4.845007 5.538896 4.935462 4.165502 6.974825 5.965272 2.342870 7.839015 8.436678 8.357896 9.428066 9.874875 9.408398 0.000000 10.954404 11.868573 5.934633 3.607640 2.776093 1.352240 4.178905 4.977646 5.501927 4.827950 6.972647 5.379119 2.343571 8.174603 8.802683 8.892590 10.003682 10.611770 10.136238 2.395090 0.000000 1.465537 1.465005 6.471307 8.682893 10.021902 10.924778 8.632735 7.891602 6.622508 7.431553 6.029129 8.302499 9.828817 4.593165 3.630474 4.587203 2.281542 2.280489 3.631419 11.298440 12.088553 0.000000 11.282880 12.031732 6.512280 4.133611 2.418377 2.417860 5.068356 5.813032 5.770406 5.052919 7.530839 6.252035 2.746132 8.582964 9.237219 9.159998 10.333646 10.829170 10.316304 1.404018 1.403262 12.315956 0.000000 8.388769 9.734431 3.470233 2.150614 3.989685 2.324827 1.126388 2.183828 3.913612 3.453835 4.636833 2.168780 2.600601 5.912152 6.236953 7.020647 7.562971 8.476886 8.276111 4.829113 3.614462 9.709945 4.732983 0.000000 6.706663 7.952478 2.124812 3.450449 5.509860 4.475877 2.180051 1.111642 3.417783 3.892469 2.670232 2.723006 4.339835 4.006670 4.401200 5.176903 5.773921 6.657073 6.445260 6.556261 5.737275 8.001004 6.708975 2.555118 0.000000 7.412575 8.279661 2.189598 2.829976 4.267158 3.391548 2.184480 1.111556 2.797614 3.376698 2.746146 3.496405 3.246481 4.193181 4.982682 5.058500 6.302361 6.920732 6.427322 5.174193 4.498382 8.567708 5.324215 2.423035 1.787669 0.000000 6.406342 6.874347 2.192017 2.818211 3.361929 4.206848 3.391042 2.796889 1.110985 2.187364 2.767654 4.459131 3.205562 3.435018 4.266469 3.927935 5.269362 5.612110 5.068050 4.454472 5.108181 7.318398 5.264468 4.152426 3.809190 2.670702 0.000000 4.779685 5.412959 2.126477 3.451431 4.420540 5.476592 3.938212 3.419932 1.113253 2.177917 2.690096 4.436186 4.305983 2.603096 2.964556 3.245312 3.778865 4.260708 4.071842 5.670114 6.508650 5.693635 6.646391 4.966477 4.235629 3.808110 1.786626 0.000000 5.784066 7.156151 2.744904 2.108202 3.715718 4.484064 2.760286 3.309052 2.194119 1.114810 4.129272 2.711600 3.317034 4.469719 4.283871 5.510902 5.219075 6.156879 6.315630 5.053701 5.629960 6.972297 5.920931 3.796853 4.092205 4.045442 3.112831 2.503006 0.000000 6.814189 7.706705 3.451803 2.156126 2.376934 4.023768 3.466129 3.925979 2.192566 1.114004 4.653652 4.045806 2.636276 5.034533 5.235374 5.737018 6.075173 6.685121 6.564186 3.667351 4.872797 7.793845 4.783787 4.290802 4.957614 4.220631 2.507876 2.531044 1.791213 0.000000 5.867531 6.163024 2.190122 4.562474 5.723712 5.730218 4.235479 2.791096 2.755266 4.192602 1.112875 5.118621 5.167390 2.172602 3.453360 2.610187 4.544301 4.773255 4.024589 6.725901 6.732268 6.752207 7.226581 4.874698 3.127472 2.616942 2.584332 3.067050 4.740296 4.886200 0.000000 5.250934 6.058374 2.128953 4.860778 6.610467 6.238112 4.066101 2.614975 3.424075 4.604667 1.117032 4.494879 5.780201 2.140682 2.863395 3.155999 4.109241 4.730164 4.390463 7.727272 7.419879 6.341915 8.140248 4.723465 2.338780 2.968323 3.761792 3.720601 4.792294 5.541684 1.784077 0.000000 7.262893 9.054173 3.635783 3.423279 5.756367 4.625474 2.174917 2.900160 4.529503 4.094924 4.764776 1.095120 4.511328 5.714046 5.510085 7.058872 6.754977 7.949939 8.116394 6.824079 5.925795 8.702455 6.950738 2.434333 2.633638 3.812030 5.253832 5.270325 3.759486 5.113904 5.472687 4.564174 0.000000 5.843356 7.629829 2.717362 2.851953 5.177955 4.848389 2.190323 2.746105 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6.569345 5.778957 5.246676 8.676744 6.068614 2.402137 1.799640 0.000000 6.539695 7.184494 2.157170 2.799000 4.028432 4.752687 3.352662 2.718189 1.120309 2.183128 2.800196 4.503769 3.717356 3.583676 4.335068 4.244492 5.432670 5.892997 5.414520 5.247001 5.808879 7.553226 6.084235 4.037578 3.720267 2.516439 0.000000 4.883362 5.656624 2.117428 3.422990 4.731494 5.731544 3.933326 3.387919 1.104238 2.168677 2.664851 4.533817 4.544204 2.677529 2.988348 3.449218 3.900187 4.472969 4.317053 6.055900 6.848381 5.885939 7.056341 4.906828 4.215419 3.721603 1.799196 0.000000 5.631410 7.166339 2.773811 2.125516 3.417665 4.284384 2.863223 3.366234 2.169740 1.108524 4.101202 2.956116 3.124449 4.434040 4.146020 5.580459 5.126256 6.149894 6.378890 4.726676 5.373151 6.907683 5.624279 3.854126 4.188543 4.045477 3.092748 2.448901 0.000000 6.859535 7.976640 3.440521 2.095133 2.280611 3.932558 3.432642 3.863556 2.192795 1.100391 4.651367 4.158993 2.554780 5.121739 5.232250 5.992505 6.172065 6.916747 6.867951 3.579914 4.779962 7.966464 4.706594 4.160429 4.915635 4.069044 2.481605 2.565791 1.791815 0.000000 5.914017 6.225559 2.167749 4.606442 6.429879 6.496244 4.291705 2.846565 2.734585 4.196136 1.120114 5.164577 5.773483 2.166596 3.455812 2.629639 4.570776 4.808954 4.050554 7.654560 7.708836 6.820207 8.289097 4.934686 3.140405 2.727991 2.596516 2.975078 4.714559 4.867269 0.000000 5.386899 6.151616 2.092259 4.785317 6.981014 6.627277 3.994412 2.568909 3.395811 4.570850 1.109057 4.412815 6.080603 2.162852 2.962198 3.141783 4.209452 4.786260 4.394189 8.238657 7.947967 6.472187 8.735224 4.663128 2.262995 2.982643 3.733224 3.702843 4.773570 5.504121 1.785584 0.000000 7.134943 8.968246 3.614719 3.456472 5.560988 4.275681 2.186882 2.861010 4.547439 4.197331 4.656734 1.105608 4.320558 5.600867 5.385543 6.980874 6.642189 7.839600 8.023346 6.543224 5.519485 8.601184 6.592787 2.483471 2.570754 3.786764 5.224879 5.307665 3.990361 5.203170 5.424850 4.379015 0.000000 5.755740 7.654780 2.822094 2.842814 4.895471 4.456997 2.202415 2.811606 3.452864 2.982505 4.043084 1.103589 3.949900 4.640326 4.185906 6.039181 5.350348 6.601814 6.930327 6.062531 5.723146 7.221710 6.482582 3.096779 2.997605 3.873822 4.381330 3.982520 2.447384 3.992255 4.934212 4.126421 1.786406 0.000000 7.493569 9.412067 4.094286 2.725709 4.316706 3.312132 2.189282 3.527669 4.467385 3.534632 5.449308 1.103866 3.246826 6.272951 5.950551 7.641879 7.123473 8.354375 8.617541 5.201067 4.423771 8.956461 5.309159 2.525401 3.769090 4.345398 5.170277 5.206168 3.215244 4.321848 6.160245 5.505417 1.787994 1.799745 0.000000 2.853491 4.513284 2.673029 4.830677 6.790150 7.046813 4.477010 3.862578 3.380168 4.030981 2.750221 4.149415 6.177691 2.189347 1.092973 3.452730 2.186410 3.458159 3.979385 8.133744 8.344747 4.240812 8.895523 5.516710 3.944371 4.758679 4.357856 3.079440 3.537301 4.902605 3.810053 3.018095 4.462144 3.203301 4.994817 0.000000 5.277811 4.681817 4.023286 6.579507 8.176632 8.661200 6.449635 5.089620 4.253161 5.770504 2.748312 7.106841 7.761598 2.172937 3.451871 1.096042 3.873137 3.394923 2.175341 9.430995 9.844391 5.692826 10.259363 7.213153 5.307440 5.078475 4.195919 3.839578 6.096090 6.255418 2.363464 3.311593 7.392425 6.608842 8.091907 4.351200 0.000000 4.498949 2.840766 5.869391 8.387580 9.847588 10.647366 8.372731 7.171724 5.953027 7.300130 4.757290 8.737538 9.601711 3.477675 3.979343 2.204983 3.446285 2.175507 1.092820 11.135150 11.832489 4.228229 12.124334 9.278246 7.365211 7.372153 6.137270 5.162734 7.343017 7.680760 4.742235 5.262605 9.063759 7.996132 9.660992 5.072160 2.527864 0.000000 10.700734 11.860282 7.007343 4.444636 2.081799 3.877762 5.787634 6.773469 5.940846 4.745391 8.283030 6.545782 3.311701 9.002901 9.170723 9.816958 10.117765 10.851581 10.740267 1.096624 3.415096 11.797576 2.193874 5.802750 7.769704 6.643330 5.775180 6.474938 5.271010 3.963518 8.294685 9.002841 7.515190 6.877945 6.118874 8.734030 9.898556 11.467756 0.000000 11.705906 13.190039 7.020637 4.443058 3.878074 2.081949 4.734847 5.955973 6.789355 5.781094 8.297241 5.400265 3.312222 9.511253 9.759792 10.593229 11.029917 11.974218 11.809174 3.415274 1.096660 13.061029 2.193689 3.955679 6.495709 5.786097 6.680498 7.777312 6.295440 5.824083 8.385331 8.515019 5.835644 6.327656 4.884087 9.087836 10.603984 12.672030 4.357810 0.000000 2.121202 2.122027 7.285444 9.468261 11.065007 11.757165 9.295168 8.598686 7.634134 8.361970 6.756407 8.830178 10.746154 5.345256 4.340779 5.332919 3.039035 3.036654 4.343620 12.389309 12.997826 1.104121 13.358895 10.343937 8.580466 9.357781 8.440713 6.819113 7.746541 8.911754 7.496732 6.956879 9.048765 7.785411 9.531635 4.827630 6.350224 4.814844 12.755374 13.810635 0.000000 2.120981 2.121283 7.097873 8.940737 10.214170 11.255060 9.056737 8.509660 7.089037 7.670260 6.791331 8.686769 10.113074 5.363006 4.356878 5.348210 3.052371 3.050331 4.357580 11.490529 12.404928 1.103728 12.581823 10.150002 8.723148 9.227308 7.882218 6.138996 7.041152 8.023132 7.470259 7.259518 9.122095 7.616118 9.277491 4.836525 6.363399 4.824425 11.720705 13.305301 1.839756 0.000000 12.299356 13.639343 8.005045 5.219956 3.426804 3.426609 6.127211 7.302450 7.303098 6.129678 9.319012 6.854855 3.841248 10.326692 10.551298 11.272233 11.675433 12.520206 12.364649 2.198524 2.198169 13.536978 1.091940 5.687959 8.103733 7.086944 7.101737 8.097132 6.671421 5.705425 9.325553 9.804431 7.583044 7.530261 6.275408 9.979542 11.284519 13.151876 2.561701 2.561556 14.410365 13.591861 0.000000 0.6934320 0.0949356 0.0931969 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= 254 255 256 256 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13096 LenP2D= 41241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.29D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 254 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1027.55376233591 -1027.61958924751 -0.065826911602 -1027.82163098306 -0.202041735548 -1027.83514883520 -0.013517852144 -1027.86678407104 -0.031635235836 -1027.86848900756 -0.001704936526 -1027.86857750979 -0.000088502230 -1027.86860575721 -0.000028247419 -1027.86860968936 -0.000003932145 -1027.86859654606 0.000013143302 -1027.86860229796 -0.000005751901 -1027.86860128732 0.000001010637 -1027.86860249020 -0.000001202883 -1027.86860251301 -0.000000022808 -1027.86860251390 -0.000000000894 -1027.86860251402 -0.000000000112 -1027.86860251404 -0.000000000024 -1027.86860251 17 1.023336501068e+03 -6.106438280683e+03 2.199645198707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25543510e-01 2.05159821e-01 -3.11606892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 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 1 1 1 1 1 1 1 0.000361430 -0.002572329 0.016580802 -0.012798275 -0.005852195 -0.009162014 0.005783192 0.009499997 -0.013806089 0.001377994 0.006551735 -0.018152832 -0.011278884 0.003407886 0.008313543 -0.012265150 -0.000588584 0.006600357 0.010233593 0.005685309 0.002955437 -0.003335254 -0.002754558 0.007211723 -0.007763936 -0.003310898 0.010394698 0.000590468 -0.011622028 0.006137161 0.001105120 0.002139206 0.013353206 -0.004569127 -0.002590735 0.005191817 0.012323670 -0.003996237 -0.000077499 0.008859046 0.005621183 0.000543836 0.005976067 0.003818561 0.001406208 -0.002197846 0.000577276 -0.009108108 -0.005433620 -0.000214166 -0.017697389 0.009885019 0.003395119 0.013896069 0.000358313 0.001871944 -0.007503282 -0.003763897 -0.003093514 -0.001417746 -0.001162746 0.005034246 0.002041513 -0.004960608 -0.003402301 0.003311669 0.007775546 -0.001770610 -0.003552816 -0.009250798 -0.012439396 -0.004682628 0.000555014 -0.002522385 -0.001103249 0.000625654 -0.001524550 -0.004789195 0.003059717 0.003640263 -0.002562643 0.004087011 0.002697665 0.001219851 0.000002306 0.002914857 -0.006412628 0.002921204 0.010135928 0.002590090 0.001403813 -0.001664357 -0.002431767 0.004457503 -0.003662154 -0.000512335 -0.000020039 0.006317564 0.002330464 -0.003313368 -0.000520952 -0.000794146 0.004574715 -0.002000150 0.000963295 0.001543160 0.000185406 0.001481170 0.003330824 0.002131616 -0.002642627 -0.002858937 -0.001146097 -0.003724709 -0.000123807 0.000829346 0.000238343 -0.000567443 -0.000472847 -0.000304705 -0.005498528 -0.004486636 0.003527758 -0.006198097 -0.003387186 0.003731280 0.006169980 -0.000860243 -0.003581886 0.018152832 0.005998268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.87952589470 -1027.87955060129 -0.000024706597 -1027.87955063446 -0.000000033169 -1027.87955072165 -0.000000087192 -1027.87955074722 -0.000000025561 -1027.87955074951 -0.000000002297 -1027.87955074965 -0.000000000133 -1027.87955074969 -0.000000000043 -1027.87955074966 0.000000000030 -1027.87955075 9 1.022992161572e+03 -6.065829489494e+03 2.179530190389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810128 -18.809696 -14.023322 -13.995088 -13.994925 -13.994772 -10.017474 -9.994694 -9.968966 -9.968586 -9.945302 -9.945245 -9.932552 -9.928294 -9.921941 -9.921796 -9.918699 -9.916458 -9.915192 -9.908687 -9.908104 -9.906324 -9.879080 -1.026906 -0.943881 -0.917473 -0.863933 -0.832811 -0.808957 -0.786730 -0.720220 -0.706736 -0.702870 -0.687036 -0.661290 -0.635188 -0.612881 -0.602393 -0.591488 -0.566141 -0.564453 -0.560386 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N 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 H H H H H H H -0.269895 -0.265974 -0.101462 -0.139417 -0.091673 -0.090808 -0.078894 -0.368751 -0.343790 -0.409754 -0.490329 -0.709114 0.103321 0.507538 -0.484495 -0.459188 0.204761 0.157372 -0.326543 -0.285563 -0.285021 -0.202347 -0.199128 0.267374 0.207668 0.193969 0.192793 0.231308 0.220900 0.267528 0.197056 0.221076 0.211019 0.230647 0.231961 0.284026 0.237549 0.249218 0.240806 0.240629 0.235473 0.235927 0.232230 0.00000 -1.85743940e-02 1.96696365e-01 -1.60623841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0472 0.5000 -0.4083 0.6472 -122.8204 -129.7440 -134.1035 1.8785 -4.3677 -2.1078 6.0689 -0.8547 -5.2142 1.8785 -4.3677 -2.1078 80.8644 -20.3572 -19.9779 -16.3826 -66.8291 17.4740 -24.1976 1.5774 -0.6009 30.5335 -11524.4996 -1198.2241 -1020.0175 21.4162 -400.5280 34.2859 13.1677 108.7697 -8.0155 -2224.1684 -2251.7943 -362.4887 -68.3086 -44.0877 -29.9691 0 -1027.8795507 3.987E-9 1.977E-5 4.5120719,-0.635445,-3.8766269,1.396647,-3.2472693,-1.5670832 C01 [X(C17H20N4O2)] -0.0185744 0.1966964 -0.1606238 @ 0.000009441 -0.000015352 -0.000030650 0.000039259 -0.000006368 -0.000004627 0.000046975 -0.000000378 -0.000042057 0.000006994 0.000023270 -0.000005073 0.000013984 -0.000005140 -0.000031765 0.000003082 0.000010145 -0.000013920 0.000022165 -0.000017456 0.000016901 -0.000068699 -0.000048502 -0.000030307 -0.000032657 0.000082791 0.000030250 0.000005095 -0.000008065 -0.000033522 0.000031754 -0.000008845 -0.000006445 0.000023423 0.000019786 -0.000030192 -0.000003689 -0.000010774 0.000022785 -0.000025171 -0.000000517 0.000013201 0.000028098 0.000019265 -0.000001908 0.000012506 -0.000001202 -0.000001356 0.000009843 -0.000000318 0.000051626 -0.000050623 0.000001929 -0.000016879 -0.000002010 0.000018616 -0.000003740 -0.000016643 -0.000003635 0.000014272 -0.000012411 -0.000016320 0.000018182 -0.000027976 -0.000019527 0.000019806 0.000007038 0.000002933 -0.000025103 -0.000008512 0.000000033 0.000005922 0.000015990 0.000004239 0.000016902 0.000004156 0.000004136 0.000017045 -0.000005151 -0.000015798 0.000017569 0.000001366 -0.000007871 -0.000010974 -0.000002908 -0.000009380 -0.000006828 -0.000007584 -0.000001709 0.000012368 -0.000013920 0.000013954 0.000020009 0.000003281 0.000004303 0.000018422 -0.000001302 -0.000014253 0.000004566 -0.000010718 -0.000020061 0.000014327 0.000000649 -0.000021235 0.000004393 -0.000009324 -0.000008820 0.000010250 0.000007160 0.000015519 0.000010867 -0.000008691 0.000006797 0.000009901 -0.000000286 0.000000862 -0.000019994 0.000003548 -0.000001142 -0.000009637 0.000007955 0.000017689 -0.000003683 0.000003021 0.000018548 -0.000007976 0.000001494 -0.000002149 -0.000012926 292.2074999999998 AuxInfo=1/0/N:12,23,16,19,20,21,9,10,15,8,11,22,7,14,18,17,13,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s7;s3;s4s9;s3;s7;s4s5s6;s11;s14;s14;s1s15;s2s17;s16s18;s5;s6;s1s2;s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s21;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000198993 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2074999999998 0 1 AuxInfo=1/0/N:12,23,16,19,20,21,9,10,15,8,11,22,7,14,18,17,13,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s7;s3;s4s9;s3;s7;s4s5s6;s11;s14;s14;s1s15;s2s17;s16s18;s5;s6;s1s2;s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s21;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14693.inp" -scrdir="/scratch/" chk=000198993-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198993 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000040 0.057591 0.020559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.294186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.4275945366 270 632 270 83 83 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:12,23,16,19,20,21,9,10,15,8,11,22,7,14,18,17,13,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s7;s3;s4s9;s3;s7;s4s5s6;s11;s14;s14;s1s15;s2s17;s16s18;s5;s6;s1s2;s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s21;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405085 0.000000 5.343472 6.442529 0.000000 7.369968 8.752385 2.860988 0.000000 8.972762 10.228138 4.983171 2.365771 0.000000 9.654054 11.108098 4.993822 2.363936 2.456291 0.000000 7.252626 8.736953 2.506504 1.487384 3.749476 2.795284 0.000000 6.668094 7.859770 1.483189 2.466307 4.729847 4.062942 1.547424 0.000000 5.646242 6.577888 1.483950 2.476749 4.052587 4.744824 2.937124 2.433484 0.000000 6.272826 7.544153 2.478989 1.477442 2.801975 3.741025 2.522090 2.899726 1.538101 0.000000 5.066864 5.729481 1.482371 4.288069 6.316644 6.327399 3.836092 2.465975 2.472105 3.818546 0.000000 6.810390 8.627012 3.140241 2.507756 4.574047 3.633807 1.546583 2.575841 3.774619 3.190203 4.419539 0.000000 8.636704 10.009870 4.203074 1.378741 1.385715 1.386116 2.500268 3.644846 3.649266 2.495819 5.585686 3.424004 0.000000 3.769455 4.205910 2.508189 5.242926 7.109512 7.473444 4.986583 3.819377 3.078705 4.402938 1.525726 5.299454 6.566244 0.000000 2.522234 3.651342 2.956610 5.408086 7.274708 7.694543 5.154790 4.302189 3.514855 4.472851 2.549254 5.066257 6.754655 1.426959 0.000000 4.182780 3.763944 3.726334 6.369274 8.041881 8.579440 6.230505 4.977361 4.016443 5.446165 2.553490 6.675250 7.625494 1.415647 2.463803 0.000000 1.419480 2.327542 4.308820 6.631787 8.325971 8.955054 6.490462 5.688046 4.652266 5.551620 3.809303 6.312106 7.940923 2.408667 1.393657 2.777160 0.000000 2.324110 1.418681 5.116830 7.555334 9.137652 9.896513 7.488345 6.521701 5.323863 6.414645 4.326726 7.504449 8.838125 2.801844 2.456586 2.400823 1.411876 0.000000 3.646805 2.526870 4.921131 7.476594 9.040356 9.763077 7.414190 6.261470 5.093085 6.403138 3.875792 7.697803 8.731655 2.483104 2.886550 1.423943 2.450658 1.395502 0.000000 10.298520 11.552409 6.287448 3.585530 1.357468 2.781815 4.831927 5.894983 5.378695 4.159216 7.606366 5.621865 2.331793 8.446720 8.631997 9.349562 9.676465 10.476030 10.356413 0.000000 10.884439 12.321195 6.295753 3.584606 2.782099 1.357672 4.152920 5.387010 5.906079 4.827635 7.615010 4.906110 2.332310 8.748369 8.980953 9.805306 10.210966 11.129531 10.978858 2.400486 0.000000 1.486863 1.488231 6.575706 8.672948 10.158652 10.995326 8.629606 7.956587 6.766193 7.488244 6.117540 8.269372 9.920730 4.670713 3.682443 4.656528 2.316221 2.314037 3.683837 11.475258 12.206053 0.000000 11.246344 12.594881 6.919671 4.128015 2.439055 2.438777 5.064116 6.240021 6.241361 5.065710 8.247351 5.828068 2.749309 9.250767 9.468415 10.220776 10.606176 11.462850 11.317694 1.415418 1.415019 12.495578 0.000000 8.321910 9.779204 3.436735 2.083188 3.913878 2.271275 1.102709 2.170480 3.851455 3.409137 4.628524 2.169051 2.540372 5.910544 6.178926 7.103825 7.536122 8.502851 8.351147 4.759881 3.567731 9.700934 4.689033 0.000000 6.757740 8.000855 2.116023 3.418227 5.724756 4.746610 2.173512 1.106039 3.388337 3.901166 2.646896 2.729972 4.546271 3.996918 4.425444 5.175449 5.809823 6.673667 6.444562 6.845141 6.070131 8.062600 7.062040 2.567309 0.000000 7.474101 8.419344 2.158825 2.777179 4.718017 4.032109 2.178616 1.120383 2.714599 3.311408 2.803347 3.515715 3.698945 4.265761 5.021991 5.201093 6.377610 7.036543 6.569346 5.778957 5.246676 8.676745 6.068614 2.402137 1.799640 0.000000 6.539695 7.184494 2.157170 2.799001 4.028432 4.752687 3.352662 2.718188 1.120310 2.183128 2.800196 4.503769 3.717355 3.583676 4.335068 4.244492 5.432670 5.892997 5.414520 5.247002 5.808879 7.553226 6.084235 4.037577 3.720266 2.516438 0.000000 4.883361 5.656624 2.117428 3.422990 4.731494 5.731545 3.933327 3.387919 1.104238 2.168677 2.664850 4.533817 4.544204 2.677529 2.988347 3.449218 3.900187 4.472969 4.317053 6.055901 6.848381 5.885939 7.056341 4.906828 4.215419 3.721603 1.799197 0.000000 5.631410 7.166339 2.773812 2.125516 3.417665 4.284384 2.863223 3.366235 2.169740 1.108525 4.101203 2.956116 3.124449 4.434041 4.146020 5.580460 5.126257 6.149895 6.378890 4.726676 5.373151 6.907683 5.624279 3.854127 4.188543 4.045478 3.092748 2.448902 0.000000 6.859534 7.976640 3.440520 2.095133 2.280611 3.932558 3.432642 3.863556 2.192795 1.100391 4.651367 4.158993 2.554780 5.121739 5.232250 5.992505 6.172065 6.916746 6.867951 3.579914 4.779962 7.966464 4.706594 4.160429 4.915634 4.069044 2.481605 2.565791 1.791815 0.000000 5.914016 6.225559 2.167750 4.606443 6.429879 6.496245 4.291705 2.846565 2.734585 4.196135 1.120113 5.164577 5.773483 2.166596 3.455812 2.629639 4.570775 4.808954 4.050554 7.654560 7.708836 6.820207 8.289097 4.934685 3.140405 2.727992 2.596516 2.975077 4.714559 4.867269 0.000000 5.386899 6.151616 2.092259 4.785318 6.981013 6.627277 3.994412 2.568908 3.395811 4.570849 1.109058 4.412814 6.080603 2.162853 2.962198 3.141783 4.209452 4.786260 4.394189 8.238656 7.947967 6.472187 8.735224 4.663127 2.262995 2.982643 3.733224 3.702843 4.773570 5.504121 1.785585 0.000000 7.134942 8.968247 3.614719 3.456471 5.560988 4.275681 2.186883 2.861010 4.547439 4.197331 4.656735 1.105608 4.320558 5.600867 5.385543 6.980874 6.642190 7.839600 8.023347 6.543223 5.519485 8.601185 6.592787 2.483470 2.570754 3.786764 5.224879 5.307665 3.990362 5.203170 5.424851 4.379015 0.000000 5.755740 7.654780 2.822094 2.842814 4.895471 4.456997 2.202416 2.811607 3.452864 2.982505 4.043085 1.103589 3.949901 4.640327 4.185906 6.039181 5.350349 6.601814 6.930327 6.062531 5.723147 7.221711 6.482582 3.096779 2.997605 3.873823 4.381330 3.982520 2.447385 3.992256 4.934212 4.126421 1.786405 0.000000 7.493568 9.412067 4.094286 2.725709 4.316706 3.312132 2.189282 3.527669 4.467385 3.534632 5.449308 1.103866 3.246827 6.272951 5.950551 7.641879 7.123473 8.354374 8.617541 5.201068 4.423772 8.956461 5.309159 2.525401 3.769090 4.345398 5.170277 5.206168 3.215244 4.321848 6.160245 5.505416 1.787993 1.799745 0.000000 2.853491 4.513284 2.673028 4.830677 6.790149 7.046813 4.477011 3.862577 3.380168 4.030980 2.750221 4.149415 6.177691 2.189348 1.092973 3.452730 2.186410 3.458159 3.979385 8.133743 8.344747 4.240813 8.895523 5.516709 3.944370 4.758680 4.357855 3.079440 3.537301 4.902605 3.810053 3.018095 4.462144 3.203301 4.994816 0.000000 5.277810 4.681817 4.023286 6.579507 8.176632 8.661200 6.449635 5.089619 4.253161 5.770503 2.748311 7.106840 7.761597 2.172936 3.451871 1.096041 3.873136 3.394923 2.175342 9.430994 9.844390 5.692826 10.259363 7.213152 5.307439 5.078475 4.195918 3.839577 6.096090 6.255418 2.363463 3.311592 7.392425 6.608842 8.091906 4.351200 0.000000 4.498949 2.840766 5.869390 8.387581 9.847588 10.647366 8.372732 7.171724 5.953027 7.300130 4.757290 8.737537 9.601711 3.477674 3.979343 2.204983 3.446285 2.175507 1.092819 11.135150 11.832488 4.228229 12.124334 9.278246 7.365211 7.372154 6.137270 5.162733 7.343017 7.680759 4.742235 5.262605 9.063759 7.996132 9.660992 5.072161 2.527865 0.000000 10.700734 11.860283 7.007344 4.444636 2.081800 3.877763 5.787634 6.773469 5.940846 4.745392 8.283030 6.545783 3.311701 9.002901 9.170723 9.816958 10.117765 10.851581 10.740267 1.096625 3.415095 11.797577 2.193874 5.802750 7.769704 6.643331 5.775181 6.474938 5.271010 3.963518 8.294686 9.002841 7.515190 6.877946 6.118875 8.734030 9.898555 11.467756 0.000000 11.705905 13.190039 7.020637 4.443058 3.878074 2.081948 4.734846 5.955973 6.789355 5.781095 8.297241 5.400265 3.312222 9.511253 9.759792 10.593229 11.029917 11.974217 11.809174 3.415274 1.096661 13.061029 2.193689 3.955679 6.495709 5.786097 6.680498 7.777313 6.295440 5.824083 8.385331 8.515018 5.835643 6.327655 4.884087 9.087835 10.603983 12.672030 4.357810 0.000000 2.121203 2.122026 7.285444 9.468262 11.065007 11.757166 9.295169 8.598686 7.634135 8.361970 6.756407 8.830179 10.746154 5.345257 4.340779 5.332920 3.039036 3.036655 4.343620 12.389309 12.997826 1.104121 13.358896 10.343938 8.580466 9.357782 8.440714 6.819113 7.746542 8.911755 7.496733 6.956880 9.048766 7.785411 9.531635 4.827631 6.350224 4.814845 12.755375 13.810635 0.000000 2.120981 2.121284 7.097872 8.940737 10.214170 11.255060 9.056737 8.509660 7.089037 7.670260 6.791331 8.686769 10.113074 5.363006 4.356878 5.348211 3.052371 3.050331 4.357580 11.490529 12.404927 1.103729 12.581823 10.150002 8.723148 9.227308 7.882218 6.138996 7.041152 8.023132 7.470258 7.259518 9.122095 7.616118 9.277490 4.836525 6.363399 4.824425 11.720706 13.305301 1.839756 0.000000 12.299356 13.639344 8.005045 5.219955 3.426804 3.426609 6.127211 7.302450 7.303097 6.129678 9.319012 6.854855 3.841248 10.326692 10.551298 11.272233 11.675434 12.520206 12.364649 2.198524 2.198169 13.536979 1.091940 5.687959 8.103733 7.086944 7.101737 8.097132 6.671421 5.705425 9.325553 9.804431 7.583044 7.530261 6.275409 9.979541 11.284518 13.151876 2.561700 2.561557 14.410365 13.591860 0.000000 C17H20N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:12,23,16,19,20,21,9,10,15,8,11,22,7,14,18,17,13,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s7;s3;s4s9;s3;s7;s4s5s6;s11;s14;s14;s1s15;s2s17;s16s18;s5;s6;s1s2;s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s21;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6934321 0.0949356 0.0931969 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= 15931 NPrTT= 81546 LenC2= 13096 LenP2D= 41241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.29D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 254 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1027.58084989507 -1027.64649875697 -0.065648861900 -1027.83871487525 -0.192216118275 -1027.84763477642 -0.008919901176 -1027.87739976210 -0.029764985673 -1027.87909376008 -0.001693997982 -1027.87916360016 -0.000069840080 -1027.87918232971 -0.000018729556 -1027.87958082774 -0.000398498021 -1027.87958381116 -0.000002983421 -1027.87958237584 0.000001435314 -1027.87958513191 -0.000002756068 -1027.87958518937 -0.000000057456 -1027.87958519129 -0.000000001920 -1027.87958519156 -0.000000000273 -1027.87958519165 -0.000000000090 -1027.87958519162 0.000000000028 -1027.87958519 17 1.022991994572e+03 -6.065829211930e+03 2.179530037630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.26D+02 1.11D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.68D+02 1.97D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.38D-01 7.91D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.19D-04 2.01D-03. 90 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 6.37D-08 2.69D-05. 10 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 6.13D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.73D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 619 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.562 11.556 179.422 -6.009 -0.673 170.819 502.007 42.140 341.210 -2.159 -1.702 331.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6032.900S Fri Nov 3 00:28:30 2017 -18.81013 -18.80970 -14.02332 -13.99508 -13.99493 -13.99478 -10.01747 -9.99469 -9.96897 -9.96859 -9.94530 -9.94524 -9.93256 -9.92830 -9.92195 -9.92180 -9.91871 -9.91646 -9.91519 -9.90869 -9.90811 -9.90632 -9.87908 -1.02691 -0.94388 -0.91747 -0.86394 -0.83281 -0.80896 -0.78673 -0.72022 -0.70674 -0.70287 -0.68704 -0.66129 -0.63519 -0.61288 -0.60239 -0.59149 -0.56614 -0.56445 -0.56039 -0.53736 -0.50914 -0.47344 -0.46868 -0.46141 -0.46052 -0.45731 -0.44741 -0.43676 -0.42085 -0.41521 -0.41211 -0.40521 -0.39790 -0.39150 -0.38337 -0.37801 -0.36958 -0.36684 -0.36104 -0.35608 -0.35346 -0.33768 -0.33529 -0.32545 -0.32084 -0.31649 -0.31415 -0.31005 -0.30585 -0.30464 -0.28880 -0.27595 -0.27181 -0.26902 -0.24707 -0.21963 -0.18916 -0.18372 -0.18263 -0.17031 -0.06693 -0.03969 -0.03457 -0.02864 0.02641 0.05162 0.06882 0.07572 0.07910 0.08547 0.09692 0.09986 0.10210 0.10710 0.11319 0.11851 0.12081 0.12729 0.12768 0.13143 0.13408 0.13586 0.14363 0.14937 0.15139 0.15966 0.16301 0.17137 0.17664 0.17801 0.17991 0.18368 0.19006 0.19394 0.19866 0.20196 0.20686 0.21398 0.21783 0.22430 0.23201 0.23340 0.23861 0.24291 0.24543 0.25062 0.25274 0.25934 0.26932 0.27663 0.28476 0.28832 0.29320 0.29934 0.30577 0.30803 0.31592 0.31970 0.32516 0.33068 0.33270 0.33719 0.34663 0.35307 0.35709 0.36013 0.36908 0.37484 0.37774 0.38290 0.39058 0.39467 0.39947 0.40400 0.40790 0.41329 0.41735 0.42091 0.42541 0.43025 0.43402 0.43636 0.44070 0.45244 0.47196 0.47654 0.48903 0.49714 0.51043 0.52415 0.52853 0.54478 0.55182 0.55676 0.56570 0.57865 0.59465 0.61204 0.61849 0.63005 0.64227 0.65651 0.67528 0.68391 0.70549 0.72276 0.73055 0.74441 0.75226 0.76751 0.77107 0.78110 0.79735 0.81231 0.81620 0.82293 0.82601 0.83208 0.85763 0.87318 0.88158 0.89739 0.90567 0.92300 0.92686 0.94982 0.95808 0.96587 0.97493 0.99021 0.99501 1.02291 1.04418 1.05091 1.05721 1.06781 1.07300 1.08216 1.10207 1.10914 1.12299 1.13714 1.14123 1.15120 1.16635 1.17424 1.18623 1.19397 1.21509 1.22479 1.23913 1.26307 1.30474 1.34525 1.36620 1.37393 1.43508 1.44347 1.47937 1.52752 1.54690 1.56530 1.74649 1.75290 22.30246 22.36490 22.43920 22.45570 22.51034 22.52128 22.53271 22.56227 22.56794 22.60624 22.62555 22.65150 22.66519 22.67044 22.68524 22.71234 22.77958 31.49083 31.54012 31.55336 31.55836 41.53058 41.54304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N 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 H H H H H H H -0.269867 -0.265965 -0.101559 -0.139501 -0.091675 -0.090806 -0.078757 -0.368761 -0.343789 -0.409747 -0.490266 -0.709141 0.103378 0.507529 -0.484581 -0.459168 0.204756 0.157436 -0.326594 -0.285596 -0.285067 -0.202410 -0.199100 0.267367 0.207667 0.193972 0.192812 0.231344 0.220889 0.267530 0.197061 0.221059 0.211015 0.230643 0.231959 0.284052 0.237540 0.249236 0.240816 0.240637 0.235476 0.235950 0.232227 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 23 O O N N N N C C C C C C C C C C C C C C C C C -0.269867 -0.265965 -0.101559 -0.139501 -0.091675 -0.090806 0.188609 0.032878 0.080366 0.078672 -0.072145 -0.035524 0.103378 0.507529 -0.200529 -0.221628 0.204756 0.157436 -0.077358 -0.044780 -0.044430 0.269017 0.033127 0.00000 -1.40420906e-02 2.04027782e-01 -1.51836561e-01 3.14561523e+02 1.15556600e+01 1.79421923e+02 -6.00943014e+00 -6.73461624e-01 1.70819485e+02 -59.6997 -0.0007 0.0003 0.0005 2.4333 7.6009 9.0977 22.5449 29.6532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.6940 21.7731 29.4640 34.6402 42.7873 74.7618 119.7248 124.9128 131.9158 160.5734 176.3788 208.6261 221.9056 240.3074 252.6270 296.7597 317.9815 319.0639 356.8284 383.8019 407.7302 421.9502 430.9548 436.0097 482.0266 506.5571 531.4782 547.6975 552.6895 589.9536 608.3969 627.4561 677.5158 686.2502 714.5145 719.8283 752.5393 774.9732 777.9939 782.2132 791.3157 813.8635 840.8981 864.3955 892.7509 900.3267 914.0334 927.2241 931.0484 942.9701 953.6501 962.7178 965.4148 978.2188 983.9406 1019.0425 1043.0512 1055.7496 1056.2036 1064.6971 1075.1247 1079.6824 1088.3593 1112.9105 1119.3949 1124.7521 1144.3800 1159.5433 1171.7334 1177.8564 1216.3171 1222.7918 1245.2152 1249.7700 1262.0473 1280.7290 1293.8202 1298.8359 1310.5259 1330.2524 1348.0104 1355.6159 1360.4465 1365.3971 1373.2514 1384.6037 1388.4925 1405.7220 1410.3641 1440.4988 1453.7862 1462.1868 1466.0450 1471.4322 1473.9000 1478.1479 1485.9852 1486.7158 1505.0668 1506.1608 1568.3237 1610.7133 1630.7771 2845.9466 2851.6386 2863.6003 2981.1296 2985.2354 2987.1865 3009.3007 3029.5455 3051.3821 3057.0192 3082.9992 3085.9474 3097.4002 3100.5707 3124.1194 3124.7591 3134.3323 3174.1410 3179.9826 3186.8748 2.3232 5.4217 4.9560 4.8579 5.0741 4.5187 5.2035 4.1163 3.7634 5.3540 3.7373 1.0537 6.0366 4.4542 3.2355 2.6880 3.3729 2.9305 3.5475 2.7160 4.1714 3.0209 3.1600 3.3176 3.9683 3.1221 3.9357 3.5443 4.0295 5.2303 5.3527 7.5890 7.7110 3.2669 4.6445 3.9411 5.3772 4.3344 1.8649 2.7803 2.5471 1.4670 10.0771 3.0029 1.4536 1.7640 2.6886 4.2587 1.3755 2.3635 1.3725 1.4743 2.0583 4.9266 2.5522 1.9676 2.1366 2.4784 3.5735 1.4599 1.7129 1.8995 1.8511 2.1460 1.0372 1.7796 1.9806 2.3552 1.7812 2.1655 1.6510 1.2511 1.8918 4.6328 1.9241 1.5359 1.3121 1.9875 1.7035 1.3286 1.4268 1.3767 1.4449 1.2821 1.3218 1.5928 1.6092 1.8551 2.4116 4.7418 1.1040 1.1741 1.1271 1.0997 1.2771 1.5381 1.1018 1.2381 4.4308 5.3494 5.7439 7.9896 8.3088 1.0707 1.0715 1.0692 1.0657 1.0865 1.0384 1.0534 1.0887 1.0890 1.0862 1.0979 1.1189 1.0999 1.0940 1.0902 1.0927 1.0898 1.0927 1.0953 1.0981 0.0049 0.0015 0.0025 0.0034 0.0055 0.0149 0.0439 0.0378 0.0386 0.0813 0.0685 0.0270 0.1751 0.1515 0.1217 0.1395 0.2009 0.1758 0.2661 0.2357 0.4086 0.3169 0.3458 0.3716 0.5432 0.4720 0.6550 0.6264 0.7252 1.0725 1.1673 1.7604 2.0854 0.9065 1.3970 1.2032 1.7942 1.5337 0.6651 1.0023 0.9397 0.5725 4.1983 1.3220 0.6826 0.8425 1.3234 2.1572 0.7025 1.2382 0.7354 0.8050 1.1303 2.7776 1.4558 1.2038 1.3696 1.6276 2.3488 0.9750 1.1665 1.3046 1.2919 1.5660 0.7657 1.3265 1.5282 1.8657 1.4409 1.7701 1.4391 1.1021 1.7282 4.2633 1.8057 1.4843 1.2941 1.9755 1.7238 1.3853 1.5276 1.4906 1.5756 1.4083 1.4686 1.7991 1.8279 2.1598 2.8263 5.7973 1.3748 1.4790 1.4273 1.4029 1.6346 1.9800 1.4334 1.6124 5.9135 7.1499 8.3239 12.2126 13.0190 5.1095 5.1339 5.1656 5.5803 5.7047 5.4594 5.6202 5.8873 5.9740 5.9809 6.1482 6.2779 6.2174 6.1966 6.2690 6.2861 6.3079 6.4863 6.5260 6.5710 14.6507 0.0549 0.0935 0.1813 0.2022 0.2030 0.1599 6.3304 4.2215 0.2523 0.4264 0.0755 0.0813 1.4363 1.8621 3.6677 0.4510 2.1093 3.5277 11.8210 0.0132 10.0752 3.5193 3.6565 5.9844 6.5339 3.0943 8.7019 0.1378 2.7580 3.6071 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