Gaussian 09 GINC-KIMIK2030 CBGUSER 000242593 EM64L-G09RevD.01 17-Jan-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 274.21209999999985 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,10,19,20,21,22,8,11,6,17,7,5,18,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s6;s7s9;s2s7;s5;s6;s12;s13s14;s11;;s1s3s17;s17;s17;s4s19;s4s20;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30489.inp" -scrdir="/scratch/" chk=000242593.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 000242593 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 19 19 20 20 21 22 18 3 11 18 33 21 22 6 8 12 9 13 8 10 11 23 10 24 25 16 14 26 15 27 15 28 29 30 31 32 18 19 20 21 34 22 35 36 37 1.2041 1.3736 1.3054 1.4217 1.0255 1.3578 1.3578 1.4191 1.4302 1.4316 1.432 1.4309 1.377 1.4313 1.4881 1.0918 1.3707 1.0893 1.0887 1.4998 1.3724 1.0895 1.3726 1.0887 1.4259 1.0889 1.0889 1.0986 1.0987 1.1011 1.5103 1.3976 1.3976 1.406 1.0889 1.406 1.089 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 18 21 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 2 2 7 5 5 14 6 6 15 12 12 15 13 13 14 11 11 11 30 30 31 18 18 19 1 1 3 17 17 21 17 17 22 4 4 19 4 4 20 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 18 33 33 22 8 12 12 9 13 13 10 11 11 7 23 23 10 24 24 9 25 25 7 16 16 14 26 26 15 27 27 15 28 28 14 29 29 30 31 32 31 32 32 19 20 20 3 17 17 21 34 34 22 35 35 19 36 36 20 37 37 121.3718 118.1641 121.6547 120.1637 118.2155 119.3546 119.1939 121.4514 119.096 119.2212 121.6823 120.3502 120.9504 118.6995 120.3131 118.9503 120.7317 120.6836 118.5652 120.7506 120.1945 118.9463 120.8544 115.6716 127.301 117.0274 120.3742 118.6306 120.9947 120.3654 118.7067 120.9278 120.4117 120.8818 118.7064 120.433 120.8888 118.6781 111.9386 111.6137 111.8562 108.356 105.9605 106.8022 119.93 119.9208 120.1154 125.2605 124.2541 110.4835 118.0717 121.1806 120.7414 118.0753 121.17 120.7486 122.7622 116.061 121.1767 122.7584 116.0631 121.1785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 3 3 2 2 33 33 22 22 21 21 8 8 12 12 6 6 12 12 6 6 8 8 5 5 13 13 5 5 9 9 10 10 11 11 8 8 11 11 8 8 10 10 6 6 24 24 2 2 2 7 7 7 5 5 26 26 6 6 27 27 12 12 28 28 19 19 20 20 18 18 20 20 18 18 19 19 17 17 34 34 17 17 35 35 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 3 3 11 11 18 18 18 18 21 21 22 22 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 33 7 16 1 17 1 17 19 36 20 37 9 13 9 13 7 23 7 23 14 26 14 26 10 24 10 24 15 27 15 27 5 23 5 23 9 25 9 25 2 16 2 16 7 25 7 25 30 31 32 30 31 32 15 28 15 28 14 29 14 29 13 29 13 29 1 3 1 3 21 34 21 34 22 35 22 35 4 36 4 36 4 37 4 37 176.874 -4.6484 179.744 -0.3467 -2.7632 177.7287 178.7356 -0.7725 -0.4183 179.4944 0.4441 -179.4827 0.4231 -179.826 -179.4917 0.2592 0.3496 -178.8493 -179.7376 1.0635 -0.2084 179.5441 179.8787 -0.3689 -0.5871 179.1129 179.6684 -0.6316 -0.1283 179.9811 179.6159 -0.2747 -0.9636 178.2209 178.9876 -1.8279 0.8035 -178.411 -179.1488 1.6367 50.294 -129.625 -129.754 50.327 -0.0158 179.1835 -179.7093 -0.51 -50.8257 70.8268 -169.5738 129.0825 -109.265 10.3344 0.0224 179.9038 -179.7242 0.1573 -0.0588 -179.9401 179.8294 -0.0519 0.1134 179.9972 -179.7706 0.1132 -86.8928 92.6213 90.9955 -89.4904 177.9692 -1.1268 0.0851 -179.0109 -177.9458 1.161 -0.0614 179.0453 0.1598 -179.7486 179.26 -0.6484 -0.2101 179.7131 -179.3208 0.6025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 10562 LenP2D= 33477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.54D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00260 0.00334 0.01072 0.01222 0.01566 0.01660 0.01698 0.01715 0.01734 0.01742 0.01847 0.01911 0.01939 0.01963 0.02001 0.02024 0.02052 0.02057 0.02074 0.02082 0.02096 0.02106 0.02122 0.02160 0.02177 0.02209 0.02270 0.02313 0.02693 0.03804 0.04698 0.06517 0.06963 0.13173 0.13432 0.14417 0.15139 0.15771 0.15891 0.15937 0.15979 0.15999 0.16000 0.16003 0.16020 0.16031 0.16051 0.16292 0.20644 0.21159 0.21983 0.22091 0.22303 0.22568 0.22806 0.22839 0.23378 0.23675 0.23952 0.24102 0.24513 0.25751 0.26820 0.29946 0.30693 0.33035 0.33182 0.33574 0.33974 0.33984 0.34113 0.34415 0.34756 0.34874 0.34894 0.34932 0.34935 0.34939 0.34953 0.35130 0.36062 0.36662 0.38353 0.38579 0.38743 0.39202 0.39638 0.40300 0.41215 0.41811 0.43371 0.43580 0.44212 0.44919 0.45262 0.47232 0.48487 0.49055 0.49837 0.50817 0.51834 0.52442 0.70726 0.88681 RFO step: Lambda=-5.12303144D-08. 1 2 0.00123660 0.00000078 0.00000052 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.37978 2.61570 2.50792 2.65744 1.94356 2.58688 2.58080 2.74123 2.69525 2.71564 2.70737 2.70845 2.66253 2.72126 2.81254 2.06932 2.63506 2.07209 2.06887 2.87765 2.63737 2.07164 2.64006 2.07235 2.70872 2.06998 2.07037 2.09462 2.09520 2.07554 2.85590 2.67794 2.68189 2.66619 2.06720 2.67180 2.07120 2.06999 2.07091 2.06479 2.09329 2.12012 2.06603 2.03937 2.08380 2.07471 2.12467 2.06524 2.08017 2.13777 2.06725 2.09352 2.12238 2.12303 2.09316 2.06699 2.11441 2.07561 2.09316 2.11260 2.09837 2.07197 2.01962 2.14647 2.11707 2.10634 2.07339 2.10344 2.10505 2.07712 2.10101 2.10007 2.09751 2.08561 2.10003 2.09750 2.08566 1.94945 1.93677 1.95387 1.88180 1.87889 1.85886 2.05559 2.16969 2.05722 2.16395 2.13046 1.98858 2.07907 2.08335 2.12074 2.07601 2.12897 2.07717 2.15660 2.01877 2.10782 2.15780 2.02011 2.10524 3.11982 0.07261 3.13832 0.00439 -0.04793 3.11491 3.00219 -0.11815 -0.00745 3.13187 0.01498 -3.11855 -0.00519 3.13862 3.13919 -0.00019 -0.00245 3.13587 3.13628 -0.00859 -0.00015 -3.13941 -3.13890 0.00503 0.00810 -3.12891 -3.13579 0.01039 0.00008 3.14112 -3.13920 0.00184 0.00720 -3.13117 3.13849 0.00012 -0.00431 3.11304 -3.13542 -0.01807 -0.22643 2.90763 2.90452 -0.24459 -0.00340 -3.12110 3.13356 0.01585 -1.22999 0.87040 2.94466 1.91968 -2.26311 -0.18885 0.00061 -3.14016 3.13982 -0.00094 0.00037 3.14118 -3.14066 0.00014 -0.00072 -3.14153 3.14005 -0.00076 -0.43382 2.68698 2.66706 -0.49533 3.12884 -0.00377 0.02529 -3.10732 -3.11922 -0.02716 -0.01838 3.07367 -0.01281 3.13116 3.11960 -0.01961 -0.00201 3.13114 -3.09556 0.03759 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00005 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0.00010 0.00052 0.00064 -0.00013 -0.00014 0.00036 0.00034 0.00020 0.00006 -0.00024 0.00004 0.00001 -0.00004 0.00005 0.00000 0.00008 0.00009 0.00004 0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00006 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00014 -0.00014 0.00004 0.00004 0.00011 0.00014 -0.00008 -0.00005 0.00069 0.00057 0.00088 0.00076 -0.00002 -0.00005 0.00000 -0.00003 -0.00172 -0.00165 -0.00182 -0.00159 -0.00152 -0.00170 0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00032 0.00034 0.00043 0.00045 0.00006 0.00021 -0.00004 0.00011 -0.00011 -0.00001 0.00001 0.00010 -0.00007 0.00008 -0.00022 -0.00007 0.00014 -0.00016 0.00005 -0.00025 2.37976 2.61581 2.50789 2.65746 1.94354 2.58694 2.58074 2.74124 2.69531 2.71566 2.70742 2.70846 2.66242 2.72131 2.81244 2.06937 2.63507 2.07212 2.06889 2.87777 2.63739 2.07166 2.64008 2.07237 2.70875 2.07000 2.07039 2.09467 2.09525 2.07556 2.85597 2.67796 2.68190 2.66618 2.06720 2.67187 2.07125 2.06998 2.07090 2.06475 2.09335 2.12007 2.06606 2.03941 2.08382 2.07472 2.12464 2.06528 2.08017 2.13773 2.06736 2.09348 2.12230 2.12295 2.09317 2.06706 2.11436 2.07560 2.09322 2.11257 2.09830 2.07207 2.01950 2.14668 2.11698 2.10633 2.07340 2.10345 2.10505 2.07711 2.10103 2.10007 2.09751 2.08561 2.10003 2.09750 2.08565 1.94952 1.93688 1.95387 1.88176 1.87893 1.85867 2.05558 2.16967 2.05725 2.16394 2.13055 1.98849 2.07903 2.08329 2.12083 2.07600 2.12903 2.07712 2.15661 2.01873 2.10785 2.15777 2.02014 2.10524 3.12043 0.07271 3.13884 0.00503 -0.04806 3.11477 3.00255 -0.11781 -0.00725 3.13194 0.01474 -3.11850 -0.00517 3.13858 3.13924 -0.00019 -0.00238 3.13595 3.13632 -0.00854 -0.00017 -3.13944 -3.13888 0.00504 0.00806 -3.12897 -3.13578 0.01039 0.00010 3.14115 -3.13924 0.00181 0.00706 -3.13131 3.13853 0.00016 -0.00420 3.11317 -3.13550 -0.01812 -0.22575 2.90821 2.90540 -0.24383 -0.00342 -3.12115 3.13356 0.01583 -1.23171 0.86875 2.94284 1.91809 -2.26464 -0.19055 0.00062 -3.14017 3.13985 -0.00094 0.00035 3.14117 -3.14069 0.00013 -0.00072 -3.14154 3.14008 -0.00074 -0.43349 2.68732 2.66749 -0.49488 3.12890 -0.00356 0.02525 -3.10722 -3.11932 -0.02718 -0.01837 3.07377 -0.01288 3.13124 3.11938 -0.01969 -0.00187 3.13098 -3.09551 0.03734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.005657 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.102863e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 19 19 20 20 21 22 18 3 11 18 33 21 22 6 8 12 9 13 8 10 11 23 10 24 25 16 14 26 15 27 15 28 29 30 31 32 18 19 20 21 34 22 35 36 37 1.2593 1.3842 1.3271 1.4063 1.0285 1.3689 1.3657 1.4506 1.4263 1.4371 1.4327 1.4333 1.409 1.44 1.4883 1.095 1.3944 1.0965 1.0948 1.5228 1.3956 1.0963 1.3971 1.0966 1.4334 1.0954 1.0956 1.1084 1.1087 1.0983 1.5113 1.4171 1.4192 1.4109 1.0939 1.4139 1.096 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 18 21 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 2 2 7 5 5 14 6 6 15 12 12 15 13 13 14 11 11 11 30 30 31 18 18 19 1 1 3 17 17 21 17 17 22 4 4 19 4 4 20 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 18 33 33 22 8 12 12 9 13 13 10 11 11 7 23 23 10 24 24 9 25 25 7 16 16 14 26 26 15 27 27 15 28 28 14 29 29 30 31 32 31 32 32 19 20 20 3 17 17 21 34 34 22 35 35 19 36 36 20 37 37 118.3035 119.9368 121.4741 118.3747 116.8474 119.3931 118.8719 121.7349 118.3298 119.185 122.4851 118.4445 119.9496 121.6032 121.6405 119.9294 118.4299 121.147 118.9235 119.9291 121.043 120.2276 118.7152 115.7154 122.9839 121.2992 120.6847 118.7967 120.5185 120.6107 119.0102 120.3791 120.3251 120.1782 119.4967 120.3227 120.178 119.4994 111.6955 110.9688 111.9486 107.8194 107.6525 106.505 117.7767 124.314 117.87 123.985 122.0662 113.9372 119.1217 119.3669 121.5093 118.9464 121.981 119.013 123.5642 115.6667 120.7689 123.6329 115.744 120.6215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 3 3 2 2 33 33 22 22 21 21 8 8 12 12 6 6 12 12 6 6 8 8 5 5 13 13 5 5 9 9 10 10 11 11 8 8 11 11 8 8 10 10 6 6 24 24 2 2 2 7 7 7 5 5 26 26 6 6 27 27 12 12 28 28 19 19 20 20 18 18 20 20 18 18 19 19 17 17 34 34 17 17 35 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 3 3 11 11 18 18 18 18 21 21 22 22 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 33 7 16 1 17 1 17 19 36 20 37 9 13 9 13 7 23 7 23 14 26 14 26 10 24 10 24 15 27 15 27 5 23 5 23 9 25 9 25 2 16 2 16 7 25 7 25 30 31 32 30 31 32 15 28 15 28 14 29 14 29 13 29 13 29 1 3 1 3 21 34 21 34 22 35 22 35 4 36 4 36 4 37 4 178.7528 4.1601 179.8125 0.2516 -2.7464 178.4714 172.0126 -6.7696 -0.4269 179.443 0.8581 -178.6796 -0.2971 179.8299 179.8622 -0.0108 -0.1406 179.6719 179.6953 -0.4921 -0.0088 -179.8748 -179.8456 0.2885 0.4639 -179.2731 -179.6676 0.5955 0.0044 179.973 -179.8631 0.1055 0.4125 -179.4028 179.8222 0.0069 -0.2469 178.3639 -179.6463 -1.0356 -12.9737 166.5952 166.4168 -14.0143 -0.1947 -178.8261 179.5396 0.9083 -70.4733 49.8701 168.7165 109.9897 -129.6669 -10.8205 0.0347 -179.9178 179.8984 -0.0541 0.0214 179.9761 -179.9468 0.0079 -0.0413 -179.9963 179.9115 -0.0435 -24.8559 153.9525 152.8111 -28.3805 179.269 -0.2162 1.4488 -178.0365 -178.7181 -1.5564 -1.0531 176.1086 -0.734 179.4025 178.7398 -1.1237 -0.1152 179.4009 -177.3623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:16,15,14,13,12,9,10,19,20,21,22,8,11,6,17,7,5,18,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s6;s7s9;s2s7;s5;s6;s12;s13s14;s11;;s1s3s17;s17;s17;s4s19;s4s20;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774995 0.000000 2.333968 1.373636 0.000000 5.069616 6.370928 5.010377 0.000000 6.232038 4.312966 5.663892 10.620984 0.000000 7.182840 5.032720 6.393748 11.401000 1.419056 0.000000 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1S|2S|37 H 1S|2S 1.13248 0.85918 0.98047 0.82628 1.30120 1.06803 1.03293 0.38671 0.25434 0.30126 1.15984 0.83014 0.89860 0.76046 0.84213 1.05667 0.99308 -0.07575 0.21605 0.24251 1.15925 0.83104 0.83721 0.72275 0.91201 1.05501 1.11466 0.10508 0.28029 0.38720 1.15977 0.83035 0.89350 0.72782 1.16337 0.86401 0.89680 0.29540 0.14506 0.01887 1.17432 0.81379 0.75615 0.42714 0.92306 0.91947 0.78095 -0.14715 -0.18953 0.17152 1.17433 0.81382 0.75682 0.42957 0.92231 0.91755 0.78269 -0.13544 -0.20202 0.16648 1.17433 0.81386 0.75536 0.42225 0.89574 0.93106 0.79236 -0.10042 -0.24431 0.17992 1.17434 0.81384 0.75162 0.58094 0.92139 0.93743 0.76938 0.17175 0.22571 0.23484 1.17435 0.81396 0.75275 0.53604 0.93456 0.92093 0.77471 0.15016 0.11922 0.24177 1.17434 0.81399 0.74998 0.54992 0.92849 0.92424 0.78149 0.07016 0.17381 0.22996 1.17434 0.81398 0.76373 0.38363 0.91233 0.84637 0.82111 -0.02348 0.14871 0.17067 1.17435 0.81399 0.75460 0.53221 0.93606 0.92155 0.77124 0.12451 0.14718 0.24273 1.17435 0.81399 0.75410 0.52792 0.91477 0.94148 0.77366 0.09692 0.16870 0.24379 1.17438 0.81411 0.75473 0.52029 0.92609 0.92968 0.76717 0.00756 0.12596 0.22504 1.17438 0.81412 0.75472 0.52217 0.93806 0.91705 0.76758 0.15577 -0.03088 0.22882 1.17415 0.81430 0.72434 0.70558 0.94351 0.90359 0.90913 0.26485 0.17384 0.19694 1.17434 0.81389 0.76057 0.39213 0.91293 0.82669 0.87837 -0.08329 0.08482 -0.03151 1.17445 0.81397 0.79092 0.23070 0.91282 0.82545 0.78583 0.12753 0.08356 0.12585 1.17436 0.81402 0.75444 0.54018 0.91947 0.83219 0.87952 0.03696 0.21528 0.16279 1.17436 0.81402 0.75428 0.54126 0.91892 0.82512 0.88721 0.03089 0.18920 0.19417 1.17443 0.81418 0.76971 0.48240 0.91362 0.80054 0.87019 0.15518 0.18087 0.15559 1.17443 0.81418 0.76979 0.48230 0.91560 0.81873 0.84995 0.15607 0.18481 0.15036 0.51443 0.21897 0.51904 0.24111 0.52023 0.24155 0.51882 0.23431 0.51952 0.23861 0.51905 0.24799 0.51918 0.24874 0.50852 0.25338 0.50789 0.24849 0.50745 0.21909 0.49362 0.19530 0.51458 0.23104 0.51442 0.23044 0.51511 0.23900 0.51508 0.23891 -2.0434 -3.6842 -2.8144 5.0665 -134.6429 -117.3459 -127.4142 -4.8076 -4.9784 -8.1629 -8.1753 9.1218 -0.9465 -4.8076 -4.9784 -8.1629 -320.3885 11.7549 -21.8796 -31.7756 18.5061 19.0226 40.8042 -2.1780 -16.9814 -22.9955 -15124.2293 -1187.0102 -508.3839 109.1025 -173.8101 50.1158 -64.7914 -57.8134 -45.5701 -2341.2215 -2366.0613 -302.5654 -225.7718 -43.7002 28.7972 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 0 274.21209999999985 AuxInfo=1/0/N:16,15,14,13,12,9,10,19,20,21,22,8,11,6,17,7,5,18,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s6;s7s9;s2s7;s5;s6;s12;s13s14;s11;;s1s3s17;s17;s17;s4s19;s4s20;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805764 0.000000 2.354416 1.384168 0.000000 5.113463 6.511498 5.145422 0.000000 6.113790 4.202699 5.582852 10.656986 0.000000 7.309804 5.079485 6.444477 11.588038 1.450598 0.000000 5.022323 2.385481 3.669387 8.798510 2.475426 2.878055 0.000000 4.856447 2.781125 4.159675 9.247210 1.426264 2.483812 1.408953 0.000000 7.399611 4.844206 6.110043 11.206852 2.475731 1.432679 2.467599 2.830545 0.000000 6.412059 3.705467 4.872638 9.902457 2.843537 2.462433 1.440028 2.447778 1.394415 0.000000 4.129091 1.327136 2.327915 7.378830 3.831487 4.366354 1.488331 2.508798 3.834172 2.556377 0.000000 6.479796 5.099844 6.430405 11.319136 1.437055 2.486455 3.794530 2.501102 3.784832 4.280402 5.009264 0.000000 8.567499 6.473448 7.848010 12.984424 2.487184 1.433250 4.310976 3.786755 2.512457 3.784098 5.799165 2.843391 0.000000 7.848310 6.458297 7.804406 12.713647 2.461688 2.850553 4.937103 3.772361 4.282677 5.121558 6.262854 1.395638 2.455286 0.000000 8.799911 7.051883 8.433242 13.492642 2.852713 2.458694 5.146747 4.278806 3.782108 4.921020 6.597927 2.454086 1.397062 1.433391 0.000000 5.059310 2.506108 2.813053 7.212770 5.091343 5.324558 2.624658 3.895008 4.440383 3.050581 1.522784 6.373198 6.730739 7.549579 7.704857 0.000000 2.427068 3.742248 2.446649 2.859078 7.824885 8.811000 6.100803 6.427969 8.549152 7.316107 4.771002 8.467066 10.186136 9.860354 10.648960 4.986621 0.000000 1.259324 2.415835 1.406257 4.368588 6.358669 7.400535 4.799839 4.982897 7.253159 6.103610 3.615235 6.966750 8.750086 8.358201 9.164943 4.218030 1.511277 0.000000 2.889603 4.882348 3.693199 2.449523 8.804662 9.863527 7.256853 7.455230 9.689874 8.502924 5.999783 9.316439 11.200473 10.694466 11.570117 6.301744 1.417105 2.507643 0.000000 3.690285 4.308847 2.946223 2.450116 8.459963 9.319548 6.498735 7.037259 8.892380 7.580495 5.062528 9.234577 10.729807 10.623315 11.309850 4.881744 1.419196 2.591572 2.429526 0.000000 4.284519 6.134614 4.852137 1.368919 10.154813 11.176299 8.495090 8.783858 10.925700 9.687338 7.162839 10.701012 12.534464 12.083982 12.942552 7.257371 2.438206 3.806307 1.410887 2.767430 0.000000 4.839170 5.710834 4.337516 1.365702 9.872536 10.722633 7.888129 8.449469 10.258769 8.927060 6.435198 10.634779 12.136476 12.025755 12.722741 6.123337 2.440369 3.861538 2.766077 1.413856 2.329744 0.000000 3.965724 2.420664 3.704708 8.604840 2.189022 3.479031 2.157154 1.095039 3.925463 3.437066 2.693191 2.742148 4.672271 4.131335 4.927920 4.193148 5.757736 4.272108 6.697999 6.495352 8.055290 7.896589 0.000000 8.431798 5.817255 7.025783 12.056312 3.468705 2.185047 3.460404 3.927013 1.096505 2.161578 4.716158 4.666665 2.744130 4.926547 4.134098 5.075182 9.468303 8.223961 10.628844 9.735672 11.830107 11.072738 5.021888 0.000000 6.854805 4.076395 5.031788 9.831160 3.938084 3.444236 2.204459 3.443859 2.147070 1.094799 2.789802 5.374837 4.657306 6.186242 5.886066 2.703813 7.419669 6.362590 8.647163 7.521359 9.736256 8.799011 4.346031 2.467560 0.000000 5.843805 4.914886 6.149251 10.805278 2.187387 3.475984 4.131852 2.727033 4.659608 4.914543 5.106669 1.096263 3.939647 2.168756 3.452674 6.563413 7.973940 6.480413 8.726041 8.832792 10.115718 10.205608 2.509933 5.618586 5.995330 0.000000 9.477966 7.235427 8.585520 13.730016 3.477751 2.186624 4.951299 4.666388 2.745901 4.134261 6.421678 3.940031 1.096640 3.453184 2.168871 7.171013 10.974342 9.575335 12.027857 11.443469 13.336126 12.837146 5.627369 2.520524 4.819695 5.036285 0.000000 8.324779 7.232685 8.537367 13.298481 3.456142 3.945843 5.913254 4.662156 5.378055 6.192297 7.170943 2.164411 3.440175 1.095388 2.191040 8.512342 10.458034 8.957086 11.206529 11.290269 12.602704 12.675857 4.838977 6.004417 7.265053 2.502982 4.349234 0.000000 9.852509 8.146771 9.528158 14.581965 3.948220 3.453228 6.218832 5.374368 4.674392 5.900597 7.679691 3.439077 2.165861 2.191239 1.095595 8.752939 11.735473 10.247418 12.639660 12.404209 14.017586 13.817121 6.005446 4.844661 6.814121 4.349202 2.502397 2.512217 0.000000 5.204045 2.929639 2.970579 6.951091 5.752013 5.942213 3.300685 4.565575 4.995521 3.621349 2.189846 7.035297 7.332818 8.204793 8.335589 1.108427 4.899463 4.292293 6.112412 4.800962 6.995166 5.939273 4.836074 5.550158 3.129157 7.218404 7.728570 9.169598 9.374287 0.000000 5.003369 2.793906 2.701720 6.599437 5.784865 6.126065 3.408949 4.530592 5.315223 3.960442 2.180951 6.984958 7.528017 8.204548 8.443612 1.108730 4.569277 4.024684 5.955228 4.215775 6.796037 5.409134 4.658371 5.961026 3.646923 7.072233 8.001533 9.123883 9.498541 1.791661 0.000000 6.077614 3.399224 3.881900 8.222013 5.075998 5.024456 2.726772 4.095644 3.946473 2.631657 2.185291 6.444364 6.358842 7.492846 7.456343 1.098331 6.065967 5.287537 7.393931 5.882811 8.327087 7.082625 4.628103 4.404356 2.016415 6.798663 6.657834 8.511189 8.454931 1.781373 1.768485 0.000000 3.245828 2.111934 1.028487 4.871823 6.216033 6.911982 4.044127 4.801998 6.376761 5.043954 2.568039 7.193223 8.340622 8.540231 9.051444 2.442769 2.556457 2.100007 3.882864 2.584208 4.825164 3.906406 4.515469 7.193554 4.980495 7.009317 8.986238 9.334833 10.144169 2.423282 2.139919 3.522673 0.000000 2.589027 4.983251 4.000492 3.435490 8.616891 9.746824 7.312804 7.341021 9.702753 8.605874 6.196396 8.998748 11.025891 10.346290 11.292401 6.719565 2.173768 2.685428 1.093914 3.423765 2.191007 3.859639 6.514727 10.675585 8.856546 8.341601 11.896926 10.785132 12.337182 6.539819 6.513648 7.814834 4.408022 0.000000 4.053109 3.980831 2.730807 3.418947 8.024073 8.786981 5.954444 6.611745 8.275437 6.946396 4.511640 8.892085 10.203131 10.259572 10.857617 4.147180 2.205243 2.869536 3.441598 1.096033 3.860981 2.168742 6.184338 9.074847 6.825724 8.583150 10.866060 10.983434 11.948729 4.200407 3.334006 5.068398 2.167352 4.356899 0.000000 4.974822 7.050348 5.819041 2.091125 10.973296 12.033053 9.414880 9.633332 11.834652 10.624847 8.123678 11.444286 13.366036 12.811509 13.717962 8.277050 3.439355 4.690325 2.184433 3.862296 1.095393 3.304207 8.863765 12.750675 10.700749 10.808613 14.189716 13.277313 14.779733 7.974133 7.860392 9.355331 5.849995 2.543065 4.954993 0.000000 5.812574 6.380417 5.038883 2.089553 10.500139 11.268676 8.415874 9.080348 10.712667 9.357065 6.948185 11.330522 12.690131 12.710354 13.342722 6.430862 3.441492 4.769256 3.861364 2.185950 3.305744 1.095880 8.601863 11.468790 9.133769 10.955579 13.339590 13.398237 14.435741 6.259167 5.610460 7.293993 4.457376 4.954581 2.503945 4.173203 0.000000 0.8900876 0.0953670 0.0871581 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 10506 LenP2D= 33320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.31D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -932.790356181537 -932.705514109767 0.084842071770 -933.002141784769 -0.296627675002 -933.066378185237 -0.064236400468 -933.122630248167 -0.056252062930 -933.125635361194 -0.003005113027 -933.125943564528 -0.000308203333 -933.126022495363 -0.000078930836 -933.126035913303 -0.000013417940 -933.126220243465 -0.000184330161 -933.126219204709 0.000001038755 -933.126220728532 -0.000001523823 -933.126220755571 -0.000000027038 -933.126220812306 -0.000000056735 -933.126220814741 -0.000000002436 -933.126220814890 -0.000000000148 -933.126220814886 0.000000000004 -933.126220814924 -0.000000000038 -933.126220815 18 9.294425203692e+02 -5.223141022998e+03 1.834694751842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03919383e-01 -1.44948433e+00 -1.10728491e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025637760 0.056501129 0.038808824 -0.003932672 0.011910231 0.006535080 0.000447363 0.002869455 0.001285014 0.012077168 -0.001979877 -0.001579056 0.010542686 0.013269323 -0.004122666 -0.010023945 -0.013252065 0.004321282 0.013297775 -0.010168831 0.000836562 -0.009510322 0.014108951 0.001270263 -0.015596907 0.001540184 0.002936423 0.011202599 -0.002197528 -0.005566841 -0.011117839 0.000235659 0.001059682 0.015645347 -0.001991003 -0.002697683 0.007532899 -0.014416442 0.001321473 -0.015567606 0.005358526 0.001971685 -0.010112852 0.013482220 -0.000772214 0.001842249 -0.008990694 -0.005930857 -0.015169993 0.002726075 0.002226918 0.021702732 -0.059397649 -0.041334414 0.005237753 0.004522533 -0.007453062 0.005218584 -0.005997198 0.006428352 0.002988451 0.002375815 -0.004606365 0.003173339 -0.003594593 0.003603422 0.002766812 0.000635033 -0.000787617 -0.002562565 -0.003852935 0.001646494 0.001343156 -0.004778539 0.000539779 0.002408116 0.003765429 -0.001194463 -0.003166325 -0.004030197 0.001417737 -0.001147495 0.004421374 -0.000590693 -0.004593843 -0.000291494 0.000943080 0.005978980 0.001879301 -0.002987365 0.004968010 -0.005295523 0.001756135 -0.001166635 0.001434799 0.001815802 0.005063200 -0.001424373 -0.001496782 -0.001688291 0.002294926 -0.002518351 -0.001583663 -0.001700253 0.002891171 -0.000423192 -0.000499208 0.000685140 -0.000435311 0.000527441 -0.000661889 0.059397649 0.011695134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.145485534500 -933.145544793705 -0.000059259205 -933.145544768983 0.000000024722 -933.145544955248 -0.000000186265 -933.145545114373 -0.000000159125 -933.145545119956 -0.000000005583 -933.145545120265 -0.000000000309 -933.145545120326 -0.000000000060 -933.145545120338 -0.000000000012 -933.145545120 9 9.285577398097e+02 -5.202798224733e+03 1.824987504273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750400 -14.076849 -14.043868 -14.014093 -10.019480 -9.965328 -9.953291 -9.951979 -9.949955 -9.940100 -9.930171 -9.927568 -9.925203 -9.922336 -9.920980 -9.916595 -9.913710 -9.912810 -9.911472 -9.911206 -9.909896 -9.907683 -0.975931 -0.929734 -0.878859 -0.810159 -0.794384 -0.759821 -0.746028 -0.709282 -0.706197 -0.696558 -0.673628 -0.659316 -0.619785 -0.591085 -0.581386 -0.568416 -0.555833 -0.545419 -0.540433 -0.502668 -0.472907 -0.465677 -0.458194 -0.451783 -0.438808 -0.429164 -0.420273 -0.409059 -0.401186 -0.400621 -0.399949 -0.391667 -0.386935 -0.374957 -0.367834 -0.366552 -0.362672 -0.358680 -0.354113 -0.336367 -0.331680 -0.324290 -0.306096 -0.298626 -0.294745 -0.271369 -0.263176 -0.257117 -0.243825 -0.239712 -0.219552 -0.215311 -0.212774 -0.192245 -0.106639 -0.084033 -0.066842 -0.062224 -0.027920 -0.012972 -0.001790 0.026570 0.054662 0.073037 0.083121 0.092629 0.095764 0.102832 0.108250 0.114865 0.122116 0.123990 0.128963 0.130647 0.132836 0.136654 0.139413 0.144612 0.152159 0.157463 0.165068 0.181413 0.183420 0.188581 0.203380 0.209367 0.216812 0.222196 0.223705 0.230740 0.242524 0.246313 0.247238 0.259202 0.264463 0.264817 0.269201 0.276132 0.280931 0.282732 0.292674 0.297041 0.302425 0.307311 0.312602 0.319776 0.326998 0.336642 0.340989 0.346026 0.351358 0.354144 0.357276 0.359367 0.363467 0.366835 0.369515 0.376726 0.379932 0.384383 0.387959 0.393427 0.396116 0.404293 0.406738 0.410637 0.412973 0.415543 0.426468 0.430145 0.431341 0.439186 0.441562 0.458272 0.459997 0.461030 0.468406 0.484506 0.503079 0.513615 0.522163 0.527150 0.539636 0.566776 0.571932 0.576442 0.584187 0.585100 0.599039 0.616301 0.625408 0.629746 0.632896 0.640440 0.650514 0.662292 0.670204 0.680049 0.697605 0.724789 0.747228 0.752905 0.762064 0.773956 0.800360 0.828536 0.833916 0.846113 0.862237 0.883175 0.904048 0.910597 0.921024 0.924985 0.939337 0.956064 0.962928 0.977986 0.990299 1.010758 1.013164 1.026943 1.054314 1.056870 1.072365 1.079278 1.089991 1.126355 1.128630 1.148062 1.157034 1.161354 1.185028 1.210449 1.231449 1.279253 1.290663 1.304206 1.326971 1.348667 1.397178 1.431587 1.468058 1.472399 1.509302 1.677954 22.275410 22.277863 22.464298 22.494237 22.497508 22.524146 22.564536 22.574868 22.581713 22.593904 22.645420 22.651934 22.681621 22.696252 22.700471 22.752848 22.761304 22.792546 31.434182 31.492504 31.539972 41.542833 29.117305 22.044933 22.045896 22.046721 15.956675 15.955278 15.955588 15.954345 15.955598 15.954139 15.953784 15.954314 15.955299 15.953756 15.953170 15.954305 15.954116 15.955771 15.954566 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AuxInfo=1/0/N:16,15,14,13,12,9,10,19,20,21,22,8,11,6,17,7,5,18,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s6;s7s9;s2s7;s5;s6;s12;s13s14;s11;;s1s3s17;s17;s17;s4s19;s4s20;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242593 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,10,19,20,21,22,8,11,6,17,7,5,18,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s6;s7s9;s2s7;s5;s6;s12;s13s14;s11;;s1s3s17;s17;s17;s4s19;s4s20;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26049.inp" -scrdir="/scratch/" chk=000242593-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 000242593 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000082 0.000020 0.014589 0.005379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.061677e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.1074596878 250 588 250 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:16,15,14,13,12,9,10,19,20,21,22,8,11,6,17,7,5,18,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s6;s7s9;s2s7;s5;s6;s12;s13s14;s11;;s1s3s17;s17;s17;s4s19;s4s20;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805764 0.000000 2.354416 1.384168 0.000000 5.113463 6.511498 5.145422 0.000000 6.113790 4.202699 5.582853 10.656986 0.000000 7.309804 5.079485 6.444477 11.588038 1.450599 0.000000 5.022322 2.385481 3.669388 8.798510 2.475426 2.878055 0.000000 4.856447 2.781125 4.159675 9.247210 1.426264 2.483812 1.408953 0.000000 7.399611 4.844206 6.110044 11.206852 2.475732 1.432679 2.467599 2.830545 0.000000 6.412059 3.705467 4.872639 9.902457 2.843537 2.462432 1.440028 2.447778 1.394415 0.000000 4.129090 1.327136 2.327916 7.378830 3.831487 4.366354 1.488331 2.508798 3.834173 2.556377 0.000000 6.479796 5.099844 6.430406 11.319136 1.437054 2.486456 3.794529 2.501101 3.784832 4.280401 5.009263 0.000000 8.567498 6.473447 7.848009 12.984424 2.487183 1.433250 4.310975 3.786755 2.512457 3.784098 5.799165 2.843390 0.000000 7.848310 6.458297 7.804406 12.713647 2.461687 2.850553 4.937102 3.772360 4.282677 5.121558 6.262853 1.395638 2.455286 0.000000 8.799911 7.051883 8.433242 13.492642 2.852714 2.458695 5.146747 4.278806 3.782109 4.921020 6.597927 2.454086 1.397062 1.433391 0.000000 5.059310 2.506108 2.813054 7.212771 5.091343 5.324557 2.624659 3.895009 4.440383 3.050581 1.522785 6.373198 6.730738 7.549578 7.704857 0.000000 2.427068 3.742247 2.446648 2.859078 7.824886 8.811000 6.100803 6.427969 8.549152 7.316107 4.771002 8.467066 10.186136 9.860354 10.648961 4.986621 0.000000 1.259324 2.415834 1.406256 4.368588 6.358669 7.400535 4.799839 4.982897 7.253159 6.103610 3.615235 6.966749 8.750085 8.358201 9.164943 4.218031 1.511278 0.000000 2.889603 4.882348 3.693199 2.449523 8.804663 9.863527 7.256853 7.455231 9.689874 8.502924 5.999783 9.316439 11.200473 10.694466 11.570117 6.301745 1.417106 2.507643 0.000000 3.690285 4.308847 2.946223 2.450116 8.459964 9.319548 6.498736 7.037260 8.892380 7.580495 5.062529 9.234577 10.729807 10.623315 11.309851 4.881745 1.419196 2.591573 2.429526 0.000000 4.284518 6.134614 4.852136 1.368919 10.154813 11.176298 8.495090 8.783858 10.925700 9.687337 7.162838 10.701011 12.534463 12.083981 12.942552 7.257371 2.438206 3.806307 1.410887 2.767430 0.000000 4.839169 5.710833 4.337515 1.365702 9.872536 10.722633 7.888129 8.449469 10.258768 8.927060 6.435197 10.634779 12.136476 12.025754 12.722741 6.123337 2.440368 3.861538 2.766076 1.413855 2.329743 0.000000 3.965724 2.420665 3.704709 8.604840 2.189022 3.479031 2.157154 1.095039 3.925463 3.437066 2.693191 2.742148 4.672270 4.131334 4.927920 4.193148 5.757736 4.272108 6.698000 6.495353 8.055290 7.896589 0.000000 8.431798 5.817255 7.025783 12.056312 3.468705 2.185047 3.460404 3.927013 1.096504 2.161578 4.716158 4.666664 2.744130 4.926547 4.134098 5.075182 9.468302 8.223961 10.628844 9.735672 11.830107 11.072737 5.021888 0.000000 6.854805 4.076395 5.031789 9.831160 3.938085 3.444236 2.204460 3.443860 2.147070 1.094799 2.789802 5.374837 4.657306 6.186243 5.886066 2.703813 7.419668 6.362590 8.647163 7.521360 9.736256 8.799011 4.346032 2.467560 0.000000 5.843805 4.914886 6.149251 10.805279 2.187387 3.475984 4.131852 2.727033 4.659608 4.914543 5.106669 1.096263 3.939646 2.168755 3.452674 6.563413 7.973940 6.480413 8.726042 8.832792 10.115718 10.205608 2.509933 5.618585 5.995331 0.000000 9.477965 7.235427 8.585520 13.730016 3.477751 2.186623 4.951298 4.666388 2.745901 4.134261 6.421677 3.940030 1.096641 3.453183 2.168871 7.171012 10.974341 9.575334 12.027857 11.443469 13.336125 12.837145 5.627369 2.520524 4.819695 5.036285 0.000000 8.324779 7.232686 8.537367 13.298482 3.456142 3.945843 5.913254 4.662156 5.378056 6.192297 7.170943 2.164412 3.440175 1.095389 2.191040 8.512342 10.458035 8.957086 11.206530 11.290270 12.602704 12.675857 4.838977 6.004417 7.265054 2.502982 4.349233 0.000000 9.852509 8.146771 9.528158 14.581965 3.948220 3.453228 6.218831 5.374367 4.674392 5.900597 7.679691 3.439076 2.165860 2.191239 1.095594 8.752939 11.735473 10.247418 12.639660 12.404209 14.017585 13.817120 6.005445 4.844660 6.814121 4.349201 2.502396 2.512217 0.000000 5.204044 2.929638 2.970579 6.951091 5.752014 5.942214 3.300686 4.565576 4.995522 3.621349 2.189847 7.035297 7.332818 8.204793 8.335589 1.108427 4.899463 4.292293 6.112411 4.800962 6.995165 5.939272 4.836074 5.550159 3.129157 7.218404 7.728570 9.169599 9.374287 0.000000 5.003369 2.793905 2.701720 6.599437 5.784865 6.126065 3.408949 4.530593 5.315223 3.960442 2.180951 6.984957 7.528017 8.204548 8.443612 1.108731 4.569276 4.024684 5.955228 4.215775 6.796036 5.409134 4.658371 5.961026 3.646924 7.072233 8.001532 9.123883 9.498541 1.791662 0.000000 6.077614 3.399224 3.881901 8.222013 5.075999 5.024456 2.726773 4.095645 3.946473 2.631658 2.185291 6.444365 6.358842 7.492846 7.456344 1.098330 6.065967 5.287537 7.393931 5.882811 8.327087 7.082624 4.628103 4.404356 2.016415 6.798663 6.657834 8.511190 8.454932 1.781373 1.768485 0.000000 3.245828 2.111933 1.028487 4.871823 6.216033 6.911982 4.044127 4.801998 6.376761 5.043954 2.568039 7.193223 8.340621 8.540231 9.051445 2.442770 2.556457 2.100007 3.882864 2.584208 4.825163 3.906406 4.515470 7.193554 4.980496 7.009317 8.986238 9.334833 10.144169 2.423282 2.139920 3.522673 0.000000 2.589027 4.983251 4.000492 3.435490 8.616892 9.746824 7.312804 7.341022 9.702754 8.605874 6.196396 8.998748 11.025891 10.346290 11.292402 6.719565 2.173768 2.685429 1.093914 3.423766 2.191007 3.859639 6.514728 10.675585 8.856547 8.341601 11.896926 10.785133 12.337182 6.539819 6.513648 7.814834 4.408022 0.000000 4.053109 3.980831 2.730807 3.418947 8.024074 8.786982 5.954445 6.611746 8.275437 6.946396 4.511640 8.892086 10.203131 10.259571 10.857618 4.147181 2.205242 2.869536 3.441598 1.096033 3.860980 2.168741 6.184339 9.074847 6.825724 8.583151 10.866060 10.983435 11.948729 4.200407 3.334006 5.068398 2.167352 4.356900 0.000000 4.974822 7.050348 5.819041 2.091125 10.973296 12.033053 9.414880 9.633332 11.834652 10.624847 8.123678 11.444286 13.366035 12.811508 13.717962 8.277050 3.439355 4.690325 2.184433 3.862296 1.095394 3.304207 8.863765 12.750674 10.700749 10.808613 14.189715 13.277313 14.779733 7.974132 7.860392 9.355331 5.849995 2.543065 4.954993 0.000000 5.812575 6.380417 5.038883 2.089553 10.500140 11.268676 8.415875 9.080349 10.712667 9.357065 6.948185 11.330522 12.690131 12.710354 13.342723 6.430862 3.441492 4.769257 3.861364 2.185950 3.305744 1.095881 8.601863 11.468790 9.133769 10.955579 13.339590 13.398238 14.435741 6.259166 5.610460 7.293993 4.457376 4.954582 2.503945 4.173203 0.000000 C18H15N3O 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 0 274.21209999999985 AuxInfo=1/0/N:16,15,14,13,12,9,10,19,20,21,22,8,11,6,17,7,5,18,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s6;s7s9;s2s7;s5;s6;s12;s13s14;s11;;s1s3s17;s17;s17;s4s19;s4s20;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8900876 0.0953670 0.0871581 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 10506 LenP2D= 33320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.31D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -932.812949920157 -932.613278897050 0.199671023107 -933.013902204437 -0.400623307386 -933.095451419677 -0.081549215241 -933.139407746398 -0.043956326720 -933.144405468170 -0.004997721772 -933.145390468943 -0.000985000773 -933.145522715483 -0.000132246540 -933.145547242663 -0.000024527180 -933.145540817239 0.000006425423 -933.145538621758 0.000002195481 -933.145541337053 -0.000002715295 -933.145541333008 0.000000004045 -933.145541385900 -0.000000052892 -933.145541393362 -0.000000007462 -933.145541393721 -0.000000000359 -933.145541393730 -0.000000000009 -933.145541393704 0.000000000026 -933.145541394 18 9.285577619898e+02 -5.202798304495e+03 1.824987541423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128650. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.28D+03 2.07D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.91D+02 3.26D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.38D+00 9.78D-02. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.13D-03 5.22D-03. 89 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.81D-07 6.05D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.52D-11 2.58D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.35D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 552 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.397 -11.697 230.265 2.168 3.794 102.074 773.506 -17.540 534.445 4.851 11.192 172.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2936.600S 2018-01-17T01:30:35.000+01:00 -18.75040 -14.07685 -14.04387 -14.01409 -10.01948 -9.96533 -9.95329 -9.95198 -9.94996 -9.94010 -9.93017 -9.92757 -9.92520 -9.92233 -9.92098 -9.91659 -9.91371 -9.91281 -9.91147 -9.91121 -9.90990 -9.90768 -0.97593 -0.92973 -0.87886 -0.81016 -0.79438 -0.75982 -0.74603 -0.70928 -0.70620 -0.69656 -0.67363 -0.65932 -0.61978 -0.59108 -0.58139 -0.56842 -0.55583 -0.54542 -0.54043 -0.50267 -0.47291 -0.46568 -0.45819 -0.45178 -0.43881 -0.42916 -0.42027 -0.40906 -0.40119 -0.40062 -0.39995 -0.39167 -0.38693 -0.37496 -0.36784 -0.36655 -0.36267 -0.35868 -0.35411 -0.33637 -0.33168 -0.32429 -0.30610 -0.29863 -0.29474 -0.27137 -0.26318 -0.25712 -0.24382 -0.23971 -0.21955 -0.21531 -0.21277 -0.19224 -0.10664 -0.08403 -0.06684 -0.06222 -0.02792 -0.01297 -0.00179 0.02657 0.05466 0.07304 0.08312 0.09263 0.09576 0.10283 0.10825 0.11487 0.12212 0.12399 0.12896 0.13065 0.13284 0.13665 0.13941 0.14461 0.15216 0.15746 0.16507 0.18141 0.18342 0.18858 0.20338 0.20937 0.21682 0.22220 0.22371 0.23074 0.24253 0.24632 0.24723 0.25920 0.26446 0.26482 0.26920 0.27612 0.28093 0.28273 0.29267 0.29704 0.30242 0.30731 0.31260 0.31978 0.32700 0.33664 0.34099 0.34603 0.35136 0.35415 0.35728 0.35937 0.36346 0.36683 0.36952 0.37673 0.37994 0.38438 0.38796 0.39343 0.39611 0.40430 0.40674 0.41064 0.41298 0.41555 0.42646 0.43014 0.43134 0.43919 0.44156 0.45827 0.46000 0.46103 0.46841 0.48450 0.50308 0.51362 0.52216 0.52715 0.53964 0.56678 0.57193 0.57644 0.58419 0.58510 0.59904 0.61630 0.62541 0.62975 0.63290 0.64044 0.65052 0.66229 0.67020 0.68005 0.69761 0.72479 0.74723 0.75290 0.76207 0.77396 0.80036 0.82854 0.83392 0.84611 0.86224 0.88318 0.90405 0.91059 0.92102 0.92498 0.93934 0.95606 0.96293 0.97799 0.99030 1.01075 1.01316 1.02695 1.05431 1.05687 1.07236 1.07928 1.08998 1.12635 1.12863 1.14806 1.15703 1.16136 1.18503 1.21045 1.23146 1.27925 1.29066 1.30421 1.32697 1.34867 1.39718 1.43159 1.46806 1.47240 1.50930 1.67795 22.27541 22.27786 22.46430 22.49424 22.49751 22.52415 22.56454 22.57487 22.58171 22.59390 22.64542 22.65193 22.68162 22.69625 22.70047 22.75285 22.76130 22.79255 31.43418 31.49250 31.53997 41.54283 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.215505 0.021026 -0.421071 -0.001339 0.372422 0.395605 0.357103 -0.556197 -0.443399 -0.392387 0.062610 -0.413940 -0.410819 -0.242372 -0.238391 -0.805317 0.274085 0.176078 -0.283591 -0.315254 -0.322496 -0.327711 0.295807 0.235772 0.213178 0.248901 0.239397 0.230450 0.229039 0.249677 0.227370 0.258867 0.313652 0.272216 0.224570 0.248018 0.243948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.215505 0.021026 -0.107419 -0.001339 0.372422 0.395605 0.357103 -0.260390 -0.207626 -0.179209 0.062610 -0.165039 -0.171422 -0.011922 -0.009352 -0.069403 0.274085 0.176078 -0.011376 -0.090684 -0.074479 -0.083764 0.00000 8.53546983e-01 1.82070528e+00 5.15834881e-02 4.53396768e+02 -1.16970159e+01 2.30265021e+02 2.16814463e+00 3.79350965e+00 1.02073732e+02 -8.6725 -0.0005 0.0006 0.0007 1.2560 2.9487 17.5354 25.7741 37.2437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3719 25.6892 37.2052 41.1085 75.9873 88.1683 95.8534 117.4730 167.3572 181.8322 205.5531 228.5653 245.3972 314.4784 337.4482 340.3887 364.2287 372.6431 401.9605 417.5082 473.8246 478.2451 488.7221 515.0610 527.4531 553.1270 574.9868 611.8536 621.4437 650.7001 659.2671 663.6922 690.1389 700.8998 752.4915 760.1103 760.6428 787.7356 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