Gaussian 09 GINC-KIMIK2073 CBGUSER 000225705 EM64L-G09RevD.01 9-Dec-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 278.1528999999998 0 1 AuxInfo=1/0/N:19,20,15,18,13,17,12,8,9,11,14,16,10,21,7,2,1,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:30O1OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s1s8s9;s9;s8;s8;s7s12;s9;s2s14;s13s16;s11;s15;s18s19;s3s4s11;s12;s13;s15;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15145.inp" -scrdir="/scratch/" chk=000225705.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 000225705 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 20 10 16 29 21 30 21 7 7 14 10 12 13 10 11 15 18 21 14 22 17 23 16 19 24 17 25 20 26 20 27 28 1.2095 1.3517 1.0006 1.3773 0.9976 1.211 1.2237 1.2151 1.4669 1.4883 1.3916 1.417 1.5106 1.4058 1.3982 1.4039 1.482 1.409 1.1006 1.3859 1.0982 1.4157 1.3996 1.0915 1.4114 1.0877 1.3972 1.0952 1.3977 1.0915 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 21 5 5 6 10 10 12 10 10 11 1 1 8 9 9 18 8 8 14 8 8 17 7 7 12 9 9 19 2 2 14 13 13 16 11 11 20 15 15 20 18 18 19 3 3 4 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 6 14 14 12 13 13 11 15 15 8 9 9 18 21 21 14 22 22 17 23 23 12 16 16 19 24 24 14 17 17 16 25 25 20 26 26 20 27 27 19 28 28 4 11 11 112.7346 112.0281 124.9898 116.683 118.327 122.3553 117.6188 120.0208 121.8998 118.143 119.9449 122.4862 121.0971 116.3944 119.7337 120.3463 119.9198 120.3495 121.3703 118.2795 120.6934 118.6338 120.6728 119.276 121.7972 118.9258 120.0302 120.0765 119.8907 116.6178 122.5526 120.8293 119.1746 120.5047 120.3192 120.1047 119.4806 120.4147 120.1796 119.7556 120.0647 120.0052 119.8647 120.13 119.0825 111.3114 129.6044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 5 5 6 6 12 12 13 13 10 10 13 13 10 10 12 12 11 11 15 15 10 10 15 15 10 10 11 11 9 9 21 21 9 9 18 18 8 8 22 22 8 8 23 23 7 7 12 12 9 9 24 24 2 2 14 14 11 11 26 26 15 15 27 27 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 21 21 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 18 18 18 18 21 21 21 21 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 14 17 4 11 12 16 12 16 1 9 1 9 14 22 14 22 17 23 17 23 1 8 1 8 18 21 18 21 19 24 19 24 20 26 20 26 3 4 3 4 7 16 7 16 16 25 16 25 2 17 2 17 20 27 20 27 13 25 13 25 19 28 19 28 18 28 18 28 179.6796 -0.5017 -0.5874 179.8289 -1.0016 179.3744 179.1026 -0.5215 161.0164 -17.2804 -19.806 161.8972 -179.9491 -0.2787 0.8925 -179.437 -179.6556 0.2681 -0.458 179.4657 98.7663 -82.9115 -79.9514 98.3707 -178.8307 1.0643 -0.1356 179.7594 179.1195 -0.2991 0.3758 -179.0427 -0.2389 179.679 179.8656 -0.2165 -171.8007 8.6715 8.0941 -171.4337 179.4083 -0.9568 -0.2722 179.3628 0.0965 179.6508 -179.8256 -0.2713 0.0448 -179.7772 -179.5805 0.5974 -0.2427 179.8774 179.1769 -0.703 -179.9838 0.4611 -0.1725 -179.7277 0.3731 -179.7594 -179.544 0.3235 -0.1325 -179.9997 179.747 -0.1202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 9186 LenP2D= 30147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.99D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00138 0.00627 0.01046 0.01480 0.01610 0.01645 0.01734 0.01795 0.01859 0.01948 0.01988 0.02033 0.02070 0.02076 0.02090 0.02102 0.02106 0.02115 0.02118 0.02146 0.02168 0.02302 0.03145 0.04002 0.04790 0.09654 0.14340 0.14900 0.15916 0.15947 0.15983 0.16000 0.16006 0.16043 0.16262 0.18221 0.19890 0.21992 0.22468 0.22615 0.23021 0.23925 0.24383 0.24509 0.24984 0.25033 0.25127 0.25431 0.26144 0.28226 0.30394 0.32393 0.33521 0.33717 0.33870 0.34252 0.34633 0.34637 0.34731 0.34881 0.35094 0.36340 0.38323 0.41217 0.41577 0.42204 0.43144 0.44961 0.45397 0.45740 0.46188 0.46229 0.46955 0.47562 0.48001 0.49448 0.51478 0.53248 0.61581 0.72801 0.95519 0.98078 0.99325 RFO step: Lambda=-1.77442696D-08. 1 2 0.00064334 0.00000014 0.00000009 0.00000002 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 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 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 2.39293 2.61795 1.87490 2.64718 1.87959 2.37394 2.45110 2.43152 2.79900 2.82894 2.66239 2.68832 2.86966 2.69673 2.67491 2.68185 2.81100 2.66765 2.06704 2.64320 2.06802 2.69512 2.66903 2.06863 2.69006 2.07431 2.66240 2.06564 2.67228 2.06958 2.06877 1.93091 1.90034 2.16109 2.04138 2.08048 2.13733 2.07123 2.07413 2.16774 2.04017 2.07509 2.11016 2.08408 2.08404 2.09471 2.08695 2.09974 2.10963 2.12274 2.05074 2.10467 2.06398 2.11453 2.03962 2.14154 2.10202 2.10840 2.07637 2.09842 2.10235 2.11765 2.06285 2.11299 2.09446 2.07573 2.10182 2.07087 2.11043 2.09628 2.08928 2.09762 2.08957 2.09464 2.09890 2.12009 1.96896 2.19404 -3.09174 0.02164 -0.00434 3.12351 -0.31823 2.82147 2.80038 -0.34311 2.86108 -0.17360 -0.24655 3.00195 -3.12124 0.00676 -0.01366 3.11434 3.11577 -0.02663 0.00689 -3.13551 2.03724 -1.20965 -1.08346 1.95283 3.13515 -0.07041 -0.02773 3.04990 -3.12972 0.01054 0.03161 -3.11132 0.00317 3.13259 -3.07398 0.05544 3.06235 -0.09367 -0.14340 2.98377 -3.13157 0.01187 0.02307 -3.11667 0.00173 3.14041 -3.13903 -0.00035 -0.02845 3.14048 3.11118 -0.00307 -0.01080 3.13205 3.13215 -0.00819 -3.11764 0.02683 -0.00364 3.14083 0.01798 -3.13695 -3.11116 0.01709 -0.01429 3.14068 3.12605 -0.00216 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00003 -0.00004 0.00000 -0.00005 0.00004 -0.00003 0.00001 0.00000 0.00008 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00011 0.00010 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00004 0.00003 0.00004 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00006 0.00001 -0.00002 0.00000 0.00007 -0.00010 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00013 0.00010 -0.00006 -0.00003 0.00143 0.00138 0.00160 0.00155 -0.00050 -0.00057 -0.00047 -0.00054 0.00009 0.00007 0.00006 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00040 0.00047 0.00041 0.00048 -0.00001 -0.00011 -0.00002 -0.00011 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00002 0.00011 0.00011 -0.00034 -0.00031 -0.00043 -0.00040 -0.00019 -0.00014 -0.00017 -0.00012 -0.00005 -0.00007 -0.00002 -0.00004 0.00015 0.00018 0.00010 0.00012 0.00001 0.00000 0.00004 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00010 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 0.00007 -0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00013 0.00008 0.00005 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00010 0.00001 -0.00017 0.00006 -0.00061 -0.00061 -0.00067 -0.00067 0.00023 0.00036 0.00021 0.00035 -0.00011 -0.00015 -0.00009 -0.00014 0.00004 0.00002 0.00003 0.00000 0.00028 0.00015 0.00033 0.00020 0.00009 0.00003 0.00003 -0.00002 -0.00012 -0.00005 -0.00008 -0.00001 -0.00001 0.00003 0.00004 0.00009 -0.00022 0.00003 -0.00027 -0.00003 0.00011 0.00011 0.00015 0.00015 0.00002 0.00007 0.00005 0.00009 -0.00015 -0.00006 -0.00015 -0.00006 0.00009 0.00002 0.00002 -0.00005 0.00009 0.00004 -0.00001 -0.00005 0.00003 0.00002 -0.00002 -0.00003 -0.00007 -0.00006 0.00001 0.00002 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00017 0.00000 -0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00003 0.00008 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00007 0.00006 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00006 -0.00004 0.00003 0.00004 -0.00007 0.00000 -0.00001 0.00001 0.00004 0.00004 -0.00008 0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00007 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00023 0.00011 -0.00023 0.00004 0.00081 0.00076 0.00093 0.00088 -0.00027 -0.00021 -0.00026 -0.00019 -0.00002 -0.00009 -0.00003 -0.00010 0.00005 -0.00001 0.00006 0.00000 0.00068 0.00062 0.00074 0.00067 0.00007 -0.00007 0.00002 -0.00013 -0.00012 -0.00009 -0.00007 -0.00004 0.00001 0.00005 0.00015 0.00019 -0.00055 -0.00028 -0.00070 -0.00043 -0.00008 -0.00004 -0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00005 0.00000 0.00012 -0.00005 0.00007 0.00010 0.00002 0.00007 -0.00002 0.00008 0.00007 -0.00004 -0.00005 0.00002 -0.00001 -0.00002 -0.00005 -0.00007 -0.00005 0.00001 0.00003 2.39287 2.61790 1.87488 2.64719 1.87958 2.37391 2.45105 2.43147 2.79883 2.82895 2.66235 2.68834 2.86963 2.69677 2.67490 2.68186 2.81103 2.66773 2.06703 2.64318 2.06803 2.69513 2.66904 2.06863 2.69009 2.07429 2.66243 2.06563 2.67227 2.06958 2.06877 1.93091 1.90037 2.16111 2.04135 2.08047 2.13732 2.07123 2.07415 2.16767 2.04023 2.07510 2.11013 2.08410 2.08404 2.09467 2.08701 2.09971 2.10966 2.12277 2.05068 2.10467 2.06398 2.11454 2.03966 2.14158 2.10194 2.10841 2.07635 2.09841 2.10230 2.11763 2.06292 2.11296 2.09447 2.07575 2.10184 2.07088 2.11041 2.09627 2.08928 2.09763 2.08957 2.09463 2.09891 2.12010 1.96894 2.19406 -3.09151 0.02175 -0.00457 3.12355 -0.31742 2.82223 2.80131 -0.34223 2.86081 -0.17381 -0.24681 3.00176 -3.12125 0.00668 -0.01369 3.11424 3.11582 -0.02664 0.00695 -3.13551 2.03792 -1.20903 -1.08272 1.95351 3.13522 -0.07048 -0.02771 3.04977 -3.12985 0.01045 0.03154 -3.11136 0.00318 3.13264 -3.07383 0.05563 3.06180 -0.09395 -0.14410 2.98334 -3.13165 0.01184 0.02306 -3.11664 0.00170 3.14040 -3.13900 -0.00030 -0.02846 3.14060 3.11113 -0.00301 -0.01069 3.13207 3.13221 -0.00821 -3.11756 0.02689 -0.00368 3.14078 0.01800 -3.13696 -3.11118 0.01704 -0.01436 3.14064 3.12606 -0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.003124 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.873416e-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 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 20 10 16 29 21 30 21 7 7 14 10 12 13 10 11 15 18 21 14 22 17 23 16 19 24 17 25 20 26 20 27 28 1.2663 1.3854 0.9922 1.4008 0.9946 1.2562 1.2971 1.2867 1.4812 1.497 1.4089 1.4226 1.5186 1.427 1.4155 1.4192 1.4875 1.4117 1.0938 1.3987 1.0943 1.4262 1.4124 1.0947 1.4235 1.0977 1.4089 1.0931 1.4141 1.0952 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 21 5 5 6 10 10 12 10 10 11 1 1 8 9 9 18 8 8 14 8 8 17 7 7 12 9 9 19 2 2 14 13 13 16 11 11 20 15 15 20 18 18 19 3 3 4 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 6 14 14 12 13 13 11 15 15 8 9 9 18 21 21 14 22 22 17 23 23 12 16 16 19 24 24 14 17 17 16 25 25 20 26 26 20 27 27 19 28 28 4 11 11 110.6332 108.8815 123.8211 116.9623 119.2024 122.4601 118.6729 118.8391 124.2024 116.8932 118.8938 120.9034 119.4089 119.4066 120.018 119.5733 120.3064 120.8726 121.624 117.499 120.5886 118.2576 121.1539 116.8616 122.7012 120.437 120.8025 118.967 120.2305 120.456 121.3323 118.1927 121.0657 120.0038 118.9303 120.4252 118.652 120.919 120.108 119.707 120.1849 119.7233 120.0138 120.2584 121.4724 112.8132 125.7092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 5 5 6 6 12 12 13 13 10 10 13 13 10 10 12 12 11 11 15 15 10 10 15 15 10 10 11 11 9 9 21 21 9 9 18 18 8 8 22 22 8 8 23 23 7 7 12 12 9 9 24 24 2 2 14 14 11 11 26 26 15 15 27 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 16 16 21 21 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 18 18 18 18 21 21 21 21 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 14 17 4 11 12 16 12 16 1 9 1 9 14 22 14 22 17 23 17 23 1 8 1 8 18 21 18 21 19 24 19 24 20 26 20 26 3 4 3 4 7 16 7 16 16 25 16 25 2 17 2 17 20 27 20 27 13 25 13 25 19 28 19 28 18 28 18 -177.1436 1.2401 -0.2489 178.9639 -18.2332 161.6582 160.45 -19.6586 163.9278 -9.9465 -14.1264 171.9993 -178.8337 0.3874 -0.7826 178.4385 178.5207 -1.5257 0.3949 -179.6515 116.7251 -69.3081 -62.0778 111.889 179.6308 -4.0341 -1.5886 174.7465 -179.3199 0.6036 1.811 -178.2655 0.1819 179.4843 -176.1261 3.1764 175.4597 -5.3671 -8.216 170.9572 -179.4257 0.6802 1.322 -178.572 0.0989 179.9321 -179.8534 -0.0202 -1.6303 179.9361 178.2573 -0.1762 -0.6186 179.453 179.4589 -0.4695 -178.6279 1.5372 -0.2088 179.9563 1.0304 -179.7342 -178.2561 0.9793 -0.8185 179.9479 179.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1528999999998 AuxInfo=1/0/N:19,20,15,18,13,17,12,8,9,11,14,16,10,21,7,2,1,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:30O1OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s1s8s9;s9;s8;s8;s7s12;s9;s2s14;s13s16;s11;s15;s18s19;s3s4s11;s12;s13;s15;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.348935 0.000000 4.887255 7.741340 0.000000 3.314886 6.000330 2.232695 0.000000 6.218697 4.013624 6.562857 5.768503 0.000000 7.081325 2.446226 7.717088 6.520884 2.163137 0.000000 6.067477 2.794509 6.754823 5.612146 1.223659 1.215131 0.000000 2.368900 4.147629 4.827104 3.020209 4.099867 4.733947 3.762715 0.000000 2.373229 6.474450 3.667596 2.981818 4.929170 6.383428 5.206333 2.548717 0.000000 1.209510 5.635397 4.309939 2.790714 5.076201 6.075590 5.004863 1.488316 1.510612 0.000000 3.340321 6.956591 2.361611 2.439496 5.268469 6.751859 5.609284 3.362573 1.405791 2.550014 0.000000 3.605634 3.642432 5.096497 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3.791171 2.800407 4.559737 6.045062 5.853459 1.399606 6.986068 7.070109 2.420571 0.000000 5.031990 8.567461 4.084527 4.852901 5.831106 7.777438 6.589845 5.163401 2.802011 4.311949 2.427160 5.006855 6.514025 6.255464 2.424741 7.399483 7.513289 1.397246 1.397715 0.000000 3.602150 6.708051 1.377322 1.210979 5.713803 6.829949 5.815383 3.480903 2.505579 2.952916 1.482045 3.888330 4.284868 4.947224 3.786768 5.529265 5.250442 2.498613 4.282441 3.782158 0.000000 3.952760 4.512926 4.924275 3.947518 2.367957 3.873539 2.665907 2.177646 2.601245 2.779178 3.192978 1.100559 3.441093 2.160096 2.934760 3.422825 3.921080 3.929977 3.718353 4.151661 3.827683 0.000000 2.520070 4.578289 5.749393 3.564937 6.010276 6.064637 5.377051 2.169219 4.121414 2.657050 4.821291 3.416216 1.098237 3.910460 5.105764 3.417293 2.163246 6.213240 6.432019 6.901787 4.479042 4.336145 0.000000 3.146260 7.117112 5.766613 5.068086 5.242116 6.823154 5.657802 3.516468 2.162421 2.685851 3.418061 3.687259 4.730280 4.971274 1.091494 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9.575760 2.494786 2.492031 0.000000 6.686159 1.000552 8.259962 6.391997 5.011254 3.391653 3.793975 4.657044 7.103418 6.116238 7.594425 4.397006 3.885741 3.227858 7.858184 1.968149 2.512082 8.728425 8.952369 9.345808 7.226055 5.350835 4.627709 7.783278 2.352167 9.277024 9.650534 10.292149 0.000000 5.355292 7.829461 0.997594 2.343930 7.067688 7.993648 7.129047 5.237869 4.458678 4.861363 3.249583 5.572564 5.774576 6.385916 5.666009 6.821420 6.547618 3.685621 5.921008 5.081465 1.980628 5.551345 5.875939 6.602894 7.183114 3.248834 6.990152 5.690427 8.259941 0.000000 0.4855592 0.2110552 0.1891604 -18.76931 -14.21848 -10.04871 -10.01403 -10.00271 -9.97227 -9.94539 -9.94196 -9.94003 -9.93967 -9.93938 -9.93367 -9.93114 -9.92940 -9.92911 -9.92634 -1.16813 -1.04668 -1.02534 -0.99633 -0.99570 -0.95729 -0.82678 -0.81644 -0.75619 -0.73293 -0.72385 -0.70790 -0.65179 -0.63223 -0.61828 -0.59399 -0.57429 -0.55267 -0.53442 -0.51458 -0.49993 -0.49734 -0.47750 -0.46803 -0.45756 -0.44102 -0.43747 -0.42963 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13246 0.85917 0.97624 0.84759 1.32381 1.10339 0.97297 0.39897 0.21636 0.31775 1.13231 0.85935 0.95548 0.88797 1.02191 1.17230 1.26769 0.22874 0.35478 0.48131 1.13229 0.85945 0.94758 0.88256 1.22644 1.23388 1.00854 0.45289 0.46987 0.23005 1.13244 0.85920 0.97063 0.85039 1.07540 1.05418 1.28210 0.28084 0.27898 0.43335 1.13259 0.85895 0.98022 0.90522 1.15012 1.14027 1.06321 0.30795 0.30008 0.35817 1.13262 0.85888 0.98590 0.90425 0.94010 1.38033 1.02647 0.17353 0.40737 0.33612 1.15947 0.83053 0.89947 0.55618 0.97940 1.01960 0.99247 0.07145 0.18551 0.27918 1.17430 0.81384 0.75498 0.42507 0.90371 0.92089 0.80980 -0.07987 -0.35873 0.20776 1.17432 0.81371 0.75684 0.42416 0.83907 0.85642 0.92413 0.07005 0.01837 -0.13253 1.17450 0.81362 0.78906 0.37946 0.93304 0.87047 0.71213 0.08662 0.11275 0.16814 1.17428 0.81381 0.75128 0.46238 0.87194 0.87446 0.89149 0.05854 0.04633 -0.01461 1.17436 0.81380 0.75283 0.61437 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7.1590 -13.9223 6.7633 32.4569 1.7299 -7.8455 14.0995 30.2375 -49.5123 -12.9222 69.9212 -19.6211 -30.8245 -6.5404 -16.9637 13.5816 -4669.0282 -1744.8168 -815.6632 534.5213 -52.0392 173.1869 45.1007 59.3144 -7.9747 -1033.5887 -928.1928 -455.5153 -78.8720 -1.7272 -26.2458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:19,20,15,18,13,17,12,8,9,11,14,16,10,21,7,2,1,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:30O1OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s1s8s9;s9;s8;s8;s7s12;s9;s2s14;s13s16;s11;s15;s18s19;s3s4s11;s12;s13;s15;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452096 0.000000 5.271646 7.454070 0.000000 3.458693 6.057667 2.319038 0.000000 6.275813 4.183028 5.756913 5.527068 0.000000 7.215317 2.674169 6.703205 6.137037 2.279445 0.000000 6.124497 2.929288 5.898961 5.289010 1.297067 1.286707 0.000000 2.406591 4.242335 4.698288 2.945404 4.137600 4.817820 3.776947 0.000000 2.407891 6.648404 3.725980 2.935284 4.971965 6.462770 5.248343 2.603739 0.000000 1.266281 5.738285 4.404079 2.764575 5.088554 6.144439 5.010779 1.497011 1.518557 0.000000 3.526933 7.037612 2.406426 2.443812 5.036228 6.498900 5.373925 3.368046 1.427049 2.603607 0.000000 3.675098 3.728113 4.602723 3.418116 2.735923 3.613601 2.464983 1.408874 3.009652 2.547534 3.464959 0.000000 2.848982 3.725924 5.681896 3.617177 4.986642 5.086484 4.299237 1.422598 3.890370 2.511667 4.646613 2.437669 0.000000 4.848037 2.440538 5.497018 4.354033 2.370311 2.389386 1.481167 2.453324 4.419614 3.840324 4.762671 1.411660 2.819695 0.000000 3.039440 7.505163 4.853375 4.341109 5.439631 7.210112 5.935800 3.591170 1.415503 2.500849 2.447895 3.876138 4.843087 5.246925 0.000000 5.096079 1.385358 6.368185 4.846288 3.670854 2.907640 2.551553 2.857207 5.294812 4.353376 5.750940 2.463062 2.457178 1.426198 6.184633 0.000000 4.240880 2.448793 6.427406 4.508191 4.800869 4.315136 3.828710 2.450575 5.051683 3.804525 5.675065 2.814109 1.398720 2.445148 5.986751 1.423518 0.000000 4.738278 8.154275 2.753503 3.692634 5.527876 7.246049 6.127431 4.673280 2.465127 3.888159 1.419172 4.549327 6.009780 5.788494 2.821202 6.923710 6.990379 0.000000 4.386427 8.554106 5.031085 5.144084 5.892821 7.883567 6.619693 4.832023 2.458867 3.817852 2.828790 4.864658 6.157809 6.186984 1.412387 7.281448 7.239617 2.441367 0.000000 5.089063 8.843593 4.162117 4.886190 5.928060 7.894971 6.701756 5.275272 2.846640 4.363050 2.454401 5.146198 6.653255 6.421155 2.449148 7.604960 7.676094 1.408881 1.414108 0.000000 3.884288 6.666461 1.400826 1.256233 5.274799 6.271153 5.328971 3.419797 2.518831 3.016376 1.487520 3.574929 4.433824 4.649126 3.807577 5.450436 5.334764 2.521375 4.314176 3.814669 0.000000 4.040289 4.586393 4.236099 3.590929 2.345799 3.858958 2.609822 2.190317 2.675757 2.805569 2.947334 1.093831 3.444186 2.148300 3.378771 3.435735 3.907208 3.780384 4.121305 4.289333 3.353712 0.000000 2.511282 4.621726 6.096767 3.868691 6.046370 6.166336 5.392805 2.166909 4.186002 2.682021 5.023808 3.420137 1.094350 3.913846 5.091946 3.454668 2.176646 6.414053 6.463050 7.029481 4.796958 4.341865 0.000000 2.889998 7.535379 5.833071 5.012244 5.800195 7.498473 6.225397 3.705717 2.168602 2.662281 3.437234 4.143683 4.779013 5.439532 1.094673 6.233658 5.925752 3.915791 2.179451 3.442290 4.682312 3.828311 4.928521 0.000000 4.901856 2.684302 7.312586 5.291679 5.780035 5.008190 4.722103 3.445093 6.019778 4.678163 6.662439 3.911784 2.167217 3.438918 6.946488 2.177857 1.097676 8.009728 8.241256 8.710553 6.235630 5.004806 2.513809 6.811962 0.000000 5.628839 8.640275 2.359809 3.965178 5.944502 7.553600 6.541164 5.430252 3.446468 4.766483 2.167150 5.210482 6.719192 6.331730 3.913971 7.476697 7.618988 1.093089 3.439111 2.182293 2.714164 4.439407 7.148613 5.008443 8.626036 0.000000 5.109930 9.306948 6.097910 6.218798 6.533926 8.613950 7.344020 5.680309 3.446489 4.674987 3.923934 5.698574 6.963613 6.972765 2.174242 8.063913 8.030831 3.435487 1.095173 2.180928 5.408973 4.950476 7.239062 2.506279 9.015194 4.349214 0.000000 6.160743 9.774845 4.791840 5.836223 6.588392 8.630510 7.473348 6.342208 3.941373 5.457542 3.445681 6.121317 7.731089 7.338138 3.442289 8.577240 8.721011 2.174033 2.181360 1.094744 4.693018 5.196640 8.123435 4.348856 9.767556 2.518211 2.516396 0.000000 6.707864 0.992152 8.082960 6.499674 5.155952 3.633946 3.912297 4.688194 7.217689 6.153996 7.675913 4.429510 3.883829 3.270318 8.094386 1.967811 2.491944 8.868025 9.225589 9.572631 7.242709 5.376517 4.607303 8.050771 2.295643 9.375767 9.976448 10.540570 0.000000 5.694732 7.428233 0.994638 2.382139 6.183255 6.808923 6.149483 5.033377 4.467438 4.895671 3.260933 4.987886 5.819200 5.716439 5.694451 6.428306 6.455600 3.742316 5.978819 5.151065 1.963009 4.790995 6.199656 6.621027 7.248532 3.316683 7.055611 5.777444 7.994367 0.000000 0.4747220 0.2083503 0.1900741 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= 224 224 225 225 225 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 9181 LenP2D= 30008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 226 226 226 226 226 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1043.11761644990 -1042.46042823049 0.657188219410 -1040.77970756342 1.680720667065 -1043.32691899141 -2.547211427988 -1043.39125746053 -0.064338469116 -1043.49557564971 -0.104318189189 -1043.58713144129 -0.091555791573 -1043.60448219133 -0.017350750047 -1043.60592051304 -0.001438321710 -1043.60654886222 -0.000628349174 -1043.60658306659 -0.000034204368 -1043.60658821564 -0.000005149055 -1043.60668160138 -0.000093385743 -1043.60666267458 0.000018926802 -1043.60668261669 -0.000019942107 -1043.60668382230 -0.000001205617 -1043.60668392238 -0.000000100080 -1043.60668394054 -0.000000018151 -1043.60668394617 -0.000000005637 -1043.60668394652 -0.000000000343 -1043.60668394656 -0.000000000045 -1043.60668394657 -0.000000000011 -1043.60668395 22 1.040339395625e+03 -5.665488577832e+03 1.970159210211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14433138e-01 8.71328516e-01 -3.51526568e-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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022503501 0.071524133 0.028042853 0.036271953 0.012333029 -0.009354401 -0.020341329 -0.010658282 -0.020488836 0.053192128 0.047030855 0.005947550 -0.067093303 -0.069518711 0.018455792 0.093910749 -0.023251674 -0.023783996 -0.025672929 0.065800671 0.005630526 -0.002375169 0.010683410 -0.000198780 0.006763210 0.006266518 0.002418750 0.019844016 -0.063127877 -0.025798142 0.001124508 0.002108213 -0.005952921 0.001111428 -0.017464709 -0.000444293 -0.005490393 0.009470204 0.003426587 -0.014462203 0.017672474 0.002934865 0.000690636 0.000578425 0.008745680 -0.004580327 -0.004614809 0.001783748 -0.001999577 -0.000621794 0.000313213 -0.007835843 -0.005305387 -0.009629919 -0.002156425 -0.005364928 0.011013557 -0.007590455 -0.007902915 -0.003474018 -0.035857592 -0.032934394 -0.000032677 0.003412486 0.002924860 -0.000742787 -0.000345501 -0.002838178 0.000052518 0.001448355 0.000994237 0.001789009 0.004721718 0.003661181 -0.001495257 0.001228424 0.001304779 0.001331678 -0.000570539 -0.001383755 0.002134987 -0.001816914 -0.002172854 -0.000222389 -0.004983958 -0.004325066 0.001413795 0.001956346 -0.000867655 0.006183306 0.093910749 0.023099123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.63544758745 -1043.63552600221 -0.000078414752 -1043.63552198243 0.000004019775 -1043.63552647098 -0.000004488552 -1043.63552670529 -0.000000234309 -1043.63552716518 -0.000000459891 -1043.63552716789 -0.000000002710 -1043.63552716804 -0.000000000146 -1043.63552716809 -0.000000000050 -1043.63552716810 -0.000000000011 -1043.63552717 10 1.038968612778e+03 -5.627508004111e+03 1.952004536613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833569 -18.825783 -18.798206 -18.795633 -18.782392 -18.769292 -14.211216 -10.054940 -10.021868 -10.009288 -9.986112 -9.953783 -9.949621 -9.948276 -9.947527 -9.944925 -9.944107 -9.937942 -9.936352 -9.935678 -9.934462 -1.107604 -1.032442 -1.017714 -0.965051 -0.951191 -0.950562 -0.826305 -0.812293 -0.753785 -0.732242 -0.722388 -0.709614 -0.653090 -0.633300 -0.618044 -0.594960 -0.572146 -0.555562 -0.535954 -0.517077 -0.499478 -0.479785 -0.472415 -0.462263 -0.457311 -0.440055 -0.435372 -0.429493 -0.426364 -0.425655 -0.413287 -0.409003 -0.400628 -0.395574 -0.374865 -0.365147 -0.362152 -0.353886 -0.346848 -0.340327 -0.337444 -0.332907 -0.316970 -0.291267 -0.271380 -0.263714 -0.259352 -0.257600 -0.252998 -0.251264 -0.236331 -0.231292 -0.218242 -0.135144 -0.115451 -0.103059 -0.067394 -0.063216 -0.018783 -0.016746 0.000781 0.026206 0.044679 0.075770 0.084322 0.085820 0.098060 0.111938 0.113762 0.121174 0.129192 0.133031 0.140818 0.146570 0.153129 0.163168 0.166877 0.184397 0.191907 0.200722 0.210884 0.214422 0.222153 0.228637 0.233484 0.245742 0.258450 0.262548 0.269538 0.273387 0.275905 0.291155 0.301886 0.308065 0.310428 0.325006 0.327930 0.330772 0.336617 0.339077 0.345816 0.352513 0.356840 0.361397 0.371101 0.374237 0.377508 0.388709 0.394616 0.396993 0.403075 0.413727 0.420552 0.422450 0.438471 0.456731 0.459685 0.464503 0.472434 0.488773 0.492086 0.497930 0.514610 0.525970 0.538391 0.545999 0.548965 0.568294 0.584048 0.589331 0.598494 0.599545 0.612860 0.621605 0.636513 0.644521 0.659784 0.669754 0.673314 0.676795 0.695449 0.700315 0.713063 0.734728 0.743263 0.748186 0.781122 0.791005 0.800011 0.810496 0.821348 0.838374 0.843311 0.870050 0.876206 0.897306 0.899629 0.920225 0.933086 0.942476 0.977663 0.989170 0.999885 1.015596 1.026984 1.055455 1.076813 1.101914 1.104821 1.120444 1.136177 1.150261 1.178551 1.196919 1.228095 1.301527 1.342596 1.361131 1.429605 1.461949 1.560834 1.624042 1.675991 1.694811 1.743478 1.751057 22.213909 22.372496 22.470573 22.518436 22.539601 22.550938 22.563192 22.598097 22.640275 22.662721 22.674588 22.680397 22.748127 22.759270 31.340301 41.452393 41.453707 41.483381 41.523359 41.553647 41.557934 29.116054 29.116042 29.116572 29.116911 29.116653 29.116830 22.047096 15.955802 15.956286 15.954813 15.953757 15.953261 15.952645 15.952245 15.953931 15.953977 15.953163 15.955606 15.954021 15.954416 15.955562 2.491348 2.505380 2.586523 2.609513 2.848767 2.820586 1.637403 1.533810 1.836151 1.678351 1.677422 1.696281 2.018946 1.779865 1.706005 1.583004 1.589159 1.749972 1.701257 1.876826 1.657611 1.664183 1.824228 1.804267 1.716217 1.803450 1.516445 1.854201 1.787743 1.689888 1.559322 1.550168 1.579465 1.499891 1.956937 1.795414 1.686125 1.909358 1.313584 1.674564 1.912778 1.588526 1.754743 2.361002 1.355067 2.437828 1.489013 1.278121 2.376005 2.228702 1.928519 2.539792 2.358935 2.469992 1.932144 1.877316 1.470764 1.709238 2.043373 1.919091 1.608997 1.595942 2.452556 1.898823 1.800178 1.572849 2.537203 1.451602 1.324096 1.476264 1.620885 1.808676 1.789209 1.784371 1.974984 2.369295 1.612447 2.285905 1.565059 1.528172 1.355221 1.751659 1.657985 1.547657 1.578072 1.446312 1.917202 1.484207 1.704283 1.389433 2.027367 1.541087 1.844741 1.807635 2.081261 1.509404 2.069557 1.894896 1.853428 1.703282 1.800534 1.721377 1.680090 1.581951 1.824895 2.249783 2.046831 1.931592 2.130865 2.298728 1.787934 1.849296 2.399584 1.969207 1.787111 2.234863 1.853789 2.443967 1.694460 2.094339 2.497199 2.328704 2.347201 2.343249 2.208332 2.352172 2.343473 2.158508 2.509969 2.820671 2.497336 2.535328 3.018581 2.177245 2.078749 2.584409 2.429126 2.588121 2.659400 2.338755 2.572959 2.565014 2.504601 2.460152 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13256 0.85911 0.97835 0.87501 1.31731 1.06436 0.97597 0.41988 0.25122 0.32376 1.13234 0.85936 0.95579 0.89628 1.00263 1.16266 1.28254 0.23646 0.34394 0.49264 1.13235 0.85938 0.95256 0.89257 1.24200 1.21705 0.98832 0.48265 0.45009 0.21530 1.13254 0.85912 0.97557 0.86975 1.03355 1.03828 1.29909 0.31726 0.26323 0.45223 1.13276 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0.89519 0.81351 0.13827 0.03702 0.25316 1.17440 0.81397 0.75553 0.57335 0.81911 0.82352 0.96124 0.14893 0.13974 0.11788 1.17444 0.81411 0.75961 0.53317 0.81963 0.83484 0.94051 0.13387 0.12471 0.08574 1.17441 0.81413 0.75603 0.54386 0.84106 0.85387 0.91108 0.19258 0.18054 -0.05119 1.17462 0.81374 0.80314 0.26651 0.77170 0.81506 0.85728 0.15109 0.13262 0.12141 0.50453 0.19260 0.50809 0.20757 0.51302 0.22290 0.51122 0.25642 0.51057 0.20576 0.51425 0.24419 0.51421 0.24461 0.48037 0.14860 0.47068 0.13792 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 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.197517 -0.364637 -0.432284 -0.240621 -0.214302 -0.171034 0.012396 0.421658 0.259197 -0.005951 0.096701 -0.480338 -0.363273 0.281800 -0.358037 0.172734 -0.357148 -0.327671 -0.220628 -0.216377 0.092824 0.302869 0.284340 0.264081 0.232362 0.283675 0.241560 0.241178 0.371036 0.391406 0.00000 -3.74942966e-01 8.19393473e-01 1.25682719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9530 2.0827 0.3195 2.3125 -104.0480 -130.0211 -109.6767 34.4258 5.7768 -7.7427 10.5340 -15.4391 4.9052 34.4258 5.7768 -7.7427 12.5549 32.0477 -33.9344 -1.9131 64.8125 25.8472 -38.1819 -7.4776 1.1026 7.8438 -4549.0167 -1694.7848 -917.8281 481.6058 211.6450 94.2104 -99.0454 191.0793 -132.0140 -1000.7337 -996.5067 -501.6352 -134.9627 82.3469 -18.8686 0 -1043.6355272 4.49E-9 1.039E-5 7.8317342,-11.4786297,3.6468955,25.5947476,4.2948951,-5.7564958 C01 [X(C14H9N1O6)] -0.374943 0.8193935 0.1256827 @ 0.000012287 -0.000023201 -0.000007604 -0.000009891 -0.000016023 0.000006310 0.000009073 0.000002809 -0.000005979 0.000006054 -0.000007600 -0.000001624 0.000003129 0.000022491 -0.000002693 -0.000014668 0.000016395 0.000016148 0.000004338 0.000001090 -0.000005222 0.000000992 0.000002531 0.000002363 0.000008593 -0.000001287 0.000032173 -0.000017879 0.000017831 -0.000007604 0.000016338 0.000008752 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AuxInfo=1/0/N:19,20,15,18,13,17,12,8,9,11,14,16,10,21,7,2,1,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:30O1OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s1s8s9;s9;s8;s8;s7s12;s9;s2s14;s13s16;s11;s15;s18s19;s3s4s11;s12;s13;s15;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000225705 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:19,20,15,18,13,17,12,8,9,11,14,16,10,21,7,2,1,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:30O1OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s1s8s9;s9;s8;s8;s7s12;s9;s2s14;s13s16;s11;s15;s18s19;s3s4s11;s12;s13;s15;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16405.inp" -scrdir="/scratch/" chk=000225705-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 000225705 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000093 0.000029 0.066662 0.014599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.479725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.8992884514 228 540 228 74 74 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 30 30 30 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 0 278.1528999999998 AuxInfo=1/0/N:19,20,15,18,13,17,12,8,9,11,14,16,10,21,7,2,1,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:30O1OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s1s8s9;s9;s8;s8;s7s12;s9;s2s14;s13s16;s11;s15;s18s19;s3s4s11;s12;s13;s15;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452096 0.000000 5.271646 7.454071 0.000000 3.458693 6.057667 2.319038 0.000000 6.275813 4.183029 5.756914 5.527067 0.000000 7.215317 2.674169 6.703206 6.137037 2.279445 0.000000 6.124498 2.929289 5.898962 5.289010 1.297066 1.286707 0.000000 2.406591 4.242335 4.698289 2.945404 4.137600 4.817819 3.776947 0.000000 2.407891 6.648404 3.725980 2.935283 4.971965 6.462769 5.248343 2.603739 0.000000 1.266282 5.738285 4.404079 2.764576 5.088554 6.144439 5.010779 1.497011 1.518556 0.000000 3.526933 7.037612 2.406427 2.443812 5.036228 6.498900 5.373925 3.368046 1.427050 2.603607 0.000000 3.675098 3.728113 4.602723 3.418115 2.735923 3.613601 2.464983 1.408874 3.009652 2.547533 3.464959 0.000000 2.848982 3.725924 5.681897 3.617177 4.986642 5.086484 4.299238 1.422598 3.890370 2.511667 4.646613 2.437668 0.000000 4.848037 2.440539 5.497019 4.354033 2.370311 2.389386 1.481168 2.453324 4.419614 3.840323 4.762671 1.411660 2.819695 0.000000 3.039440 7.505163 4.853376 4.341109 5.439631 7.210112 5.935801 3.591170 1.415503 2.500849 2.447895 3.876138 4.843088 5.246925 0.000000 5.096079 1.385358 6.368185 4.846288 3.670855 2.907640 2.551554 2.857207 5.294813 4.353376 5.750941 2.463062 2.457178 1.426199 6.184633 0.000000 4.240879 2.448793 6.427406 4.508191 4.800869 4.315137 3.828710 2.450575 5.051683 3.804525 5.675066 2.814109 1.398720 2.445149 5.986751 1.423518 0.000000 4.738278 8.154275 2.753503 3.692634 5.527876 7.246050 6.127431 4.673281 2.465127 3.888159 1.419172 4.549327 6.009780 5.788494 2.821202 6.923711 6.990379 0.000000 4.386426 8.554107 5.031085 5.144083 5.892821 7.883567 6.619693 4.832023 2.458867 3.817851 2.828790 4.864658 6.157808 6.186984 1.412387 7.281448 7.239617 2.441366 0.000000 5.089063 8.843593 4.162118 4.886190 5.928060 7.894972 6.701756 5.275272 2.846641 4.363049 2.454401 5.146198 6.653256 6.421156 2.449148 7.604961 7.676094 1.408881 1.414108 0.000000 3.884288 6.666461 1.400826 1.256233 5.274798 6.271153 5.328971 3.419797 2.518831 3.016377 1.487520 3.574929 4.433824 4.649127 3.807576 5.450436 5.334764 2.521375 4.314176 3.814670 0.000000 4.040290 4.586394 4.236099 3.590929 2.345799 3.858957 2.609822 2.190318 2.675757 2.805569 2.947334 1.093832 3.444186 2.148300 3.378771 3.435736 3.907209 3.780384 4.121304 4.289333 3.353712 0.000000 2.511282 4.621726 6.096767 3.868691 6.046370 6.166336 5.392805 2.166909 4.186001 2.682020 5.023808 3.420137 1.094350 3.913846 5.091946 3.454668 2.176646 6.414053 6.463050 7.029480 4.796958 4.341865 0.000000 2.889998 7.535379 5.833071 5.012244 5.800195 7.498473 6.225397 3.705716 2.168602 2.662281 3.437234 4.143683 4.779013 5.439532 1.094673 6.233658 5.925752 3.915791 2.179451 3.442289 4.682312 3.828311 4.928521 0.000000 4.901857 2.684301 7.312586 5.291679 5.780036 5.008190 4.722104 3.445093 6.019778 4.678164 6.662439 3.911784 2.167217 3.438918 6.946488 2.177857 1.097676 8.009728 8.241256 8.710553 6.235630 5.004806 2.513810 6.811962 0.000000 5.628839 8.640275 2.359809 3.965177 5.944501 7.553600 6.541164 5.430252 3.446468 4.766483 2.167149 5.210481 6.719192 6.331730 3.913971 7.476698 7.618988 1.093089 3.439111 2.182294 2.714164 4.439406 7.148613 5.008442 8.626036 0.000000 5.109931 9.306948 6.097910 6.218798 6.533925 8.613950 7.344020 5.680309 3.446489 4.674987 3.923934 5.698575 6.963614 6.972766 2.174242 8.063914 8.030831 3.435487 1.095173 2.180928 5.408974 4.950476 7.239062 2.506280 9.015195 4.349214 0.000000 6.160743 9.774845 4.791840 5.836222 6.588391 8.630510 7.473348 6.342208 3.941373 5.457542 3.445680 6.121318 7.731089 7.338138 3.442288 8.577241 8.721011 2.174032 2.181360 1.094744 4.693018 5.196639 8.123435 4.348856 9.767556 2.518211 2.516396 0.000000 6.707864 0.992152 8.082961 6.499674 5.155952 3.633947 3.912298 4.688194 7.217689 6.153996 7.675913 4.429510 3.883829 3.270318 8.094387 1.967811 2.491944 8.868026 9.225590 9.572632 7.242709 5.376518 4.607303 8.050772 2.295643 9.375767 9.976449 10.540571 0.000000 5.694732 7.428233 0.994638 2.382139 6.183254 6.808922 6.149483 5.033378 4.467438 4.895672 3.260933 4.987886 5.819200 5.716440 5.694451 6.428306 6.455600 3.742316 5.978819 5.151065 1.963010 4.790995 6.199656 6.621027 7.248532 3.316683 7.055611 5.777444 7.994368 0.000000 C14H9NO6 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 0 278.1528999999998 AuxInfo=1/0/N:19,20,15,18,13,17,12,8,9,11,14,16,10,21,7,2,1,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:30O1OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s1s8s9;s9;s8;s8;s7s12;s9;s2s14;s13s16;s11;s15;s18s19;s3s4s11;s12;s13;s15;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4747220 0.2083503 0.1900741 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= 10440 NPrTT= 55083 LenC2= 9181 LenP2D= 30008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 226 226 226 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1043.12090307003 -1042.30185736116 0.819045708868 -1040.68281952251 1.619037838653 -1043.25955576816 -2.576736245644 -1043.27319223435 -0.013636466195 -1043.55097441780 -0.277782183454 -1043.60376414891 -0.052789731107 -1043.63101697673 -0.027252827814 -1043.63418714029 -0.003170163564 -1043.63527480157 -0.001087661284 -1043.63538387717 -0.000109075596 -1043.63540931158 -0.000025434406 -1043.63542542944 -0.000016117860 -1043.63543015589 -0.000004726453 -1043.63553962332 -0.000109467427 -1043.63553633636 0.000003286955 -1043.63553992777 -0.000003591414 -1043.63554012927 -0.000000201494 -1043.63554027452 -0.000000145257 -1043.63554030192 -0.000000027395 -1043.63554030616 -0.000000004236 -1043.63554030636 -0.000000000206 -1043.63554030638 -0.000000000017 -1043.63554030642 -0.000000000043 -1043.63554031 24 1.038968584138e+03 -5.627507946920e+03 1.952004534024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788148. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.23D-14 1.08D-09 XBig12= 6.44D+02 9.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.23D-14 1.08D-09 XBig12= 9.44D+02 1.24D+01. 90 vectors produced by pass 2 Test12= 1.23D-14 1.08D-09 XBig12= 2.32D+00 1.35D-01. 90 vectors produced by pass 3 Test12= 1.23D-14 1.08D-09 XBig12= 2.40D-03 3.60D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.08D-09 XBig12= 7.70D-07 6.30D-05. 24 vectors produced by pass 5 Test12= 1.23D-14 1.08D-09 XBig12= 7.63D-11 8.40D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.08D-09 XBig12= 1.59D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 471 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.576 -21.018 184.432 -29.819 -0.658 142.597 481.271 -43.284 439.310 -102.543 -0.556 287.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2358.800S Sat Dec 9 14:18:04 2017 -18.83357 -18.82578 -18.79820 -18.79563 -18.78239 -18.76929 -14.21121 -10.05494 -10.02187 -10.00929 -9.98611 -9.95377 -9.94962 -9.94829 -9.94753 -9.94493 -9.94412 -9.93794 -9.93635 -9.93567 -9.93446 -1.10760 -1.03244 -1.01772 -0.96505 -0.95119 -0.95056 -0.82631 -0.81229 -0.75379 -0.73224 -0.72239 -0.70961 -0.65309 -0.63330 -0.61805 -0.59496 -0.57214 -0.55556 -0.53596 -0.51708 -0.49948 -0.47978 -0.47241 -0.46226 -0.45731 -0.44005 -0.43537 -0.42949 -0.42636 -0.42566 -0.41328 -0.40900 -0.40063 -0.39558 -0.37486 -0.36515 -0.36215 -0.35389 -0.34684 -0.34033 -0.33745 -0.33290 -0.31697 -0.29126 -0.27138 -0.26372 -0.25935 -0.25760 -0.25300 -0.25126 -0.23633 -0.23129 -0.21824 -0.13514 -0.11545 -0.10306 -0.06739 -0.06322 -0.01878 -0.01674 0.00078 0.02621 0.04467 0.07577 0.08432 0.08582 0.09806 0.11194 0.11377 0.12117 0.12919 0.13304 0.14082 0.14657 0.15313 0.16317 0.16688 0.18440 0.19192 0.20071 0.21088 0.21441 0.22216 0.22861 0.23349 0.24575 0.25847 0.26254 0.26956 0.27341 0.27591 0.29115 0.30190 0.30806 0.31043 0.32502 0.32794 0.33078 0.33661 0.33908 0.34583 0.35252 0.35685 0.36143 0.37108 0.37424 0.37750 0.38869 0.39463 0.39699 0.40308 0.41372 0.42055 0.42244 0.43846 0.45672 0.45967 0.46451 0.47245 0.48877 0.49208 0.49791 0.51460 0.52597 0.53839 0.54599 0.54898 0.56829 0.58404 0.58933 0.59849 0.59954 0.61286 0.62161 0.63650 0.64455 0.65976 0.66975 0.67332 0.67680 0.69545 0.70032 0.71307 0.73473 0.74326 0.74818 0.78114 0.79102 0.80000 0.81048 0.82136 0.83839 0.84331 0.87004 0.87622 0.89732 0.89963 0.92024 0.93309 0.94249 0.97767 0.98918 0.99989 1.01561 1.02699 1.05547 1.07684 1.10194 1.10485 1.12045 1.13618 1.15026 1.17856 1.19695 1.22814 1.30152 1.34261 1.36114 1.42959 1.46195 1.56083 1.62404 1.67601 1.69481 1.74349 1.75106 22.21391 22.37250 22.47058 22.51843 22.53960 22.55094 22.56319 22.59810 22.64028 22.66272 22.67459 22.68039 22.74812 22.75927 31.34031 41.45240 41.45371 41.48337 41.52336 41.55365 41.55794 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 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.197541 -0.364632 -0.432286 -0.240634 -0.214304 -0.171035 0.012418 0.421550 0.259049 -0.005803 0.096786 -0.480521 -0.363088 0.281850 -0.357919 0.172712 -0.357122 -0.327804 -0.220683 -0.216360 0.092813 0.302937 0.284303 0.264041 0.232359 0.283701 0.241593 0.241163 0.371038 0.391414 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 O O O O O O N C C C C C C C C C C C C C C -0.197541 0.006407 -0.040872 -0.240634 -0.214304 -0.171035 0.012418 0.421550 0.259049 -0.005803 0.096786 -0.177584 -0.078784 0.281850 -0.093878 0.172712 -0.124763 -0.044103 0.020910 0.024803 0.092813 0.00000 3.49649984e-01 8.23116730e-01 1.67235599e-01 2.33575907e+02 -2.10183887e+01 1.84431916e+02 -2.98188796e+01 -6.58379750e-01 1.42596596e+02 -2.0600 0.0006 0.0007 0.0007 5.8104 8.1739 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