Gaussian 09 GINC-KIMIK2062 CBGUSER 000134507 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.1488999999998 0 1 AuxInfo=1/0/N:19,20,17,18,10,11,14,16,9,15,12,13,21,8,7,3,4,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.1/rA:35O1O1OO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s2s7;s13;s3s4s11;s14;s14;s16;s17;s18s19;s5s6s16;s9;s10;s10;s11;s11;s7;s17;s8;s8;s18;s19;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23644.inp" -scrdir="/scratch/" chk=000134507.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 16 16 17 17 18 18 19 19 20 12 13 15 34 15 21 35 21 9 13 27 12 29 30 10 12 22 11 23 24 15 25 26 14 16 17 18 21 19 28 20 31 20 32 33 1.2291 1.2282 1.3587 0.9808 1.223 1.3602 0.981 1.2337 1.4433 1.3869 1.0165 1.378 1.0145 1.0149 1.5314 1.5213 1.0966 1.5299 1.098 1.0986 1.5121 1.0955 1.0953 1.4855 1.3802 1.3815 1.3949 1.4572 1.395 1.0861 1.3949 1.0869 1.3947 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 9 9 13 12 12 29 7 7 7 10 10 12 9 9 9 11 11 23 10 10 10 15 15 25 1 1 8 2 2 7 13 13 16 3 3 4 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 5 5 6 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 34 35 13 27 27 29 30 30 10 12 22 12 22 22 11 23 24 23 24 24 15 25 26 25 26 26 8 9 9 7 14 14 16 17 17 4 11 11 18 21 21 19 28 28 20 31 31 20 32 32 19 33 33 6 16 16 111.8666 111.8538 122.4681 118.5034 118.9565 120.8812 122.4846 116.634 110.8786 106.0703 108.8159 111.491 110.0747 109.4003 112.9083 109.1669 109.9704 109.3705 109.3911 105.7836 111.9034 109.7347 110.2662 108.0714 107.7119 109.0746 123.4329 123.3795 113.1667 124.8319 119.2481 115.9103 120.2929 117.6584 122.0486 123.0823 111.4114 125.5056 118.9901 122.3117 118.6982 118.956 121.435 119.6089 120.001 121.8275 118.1662 120.0047 119.997 119.9983 119.9995 120.0234 119.9768 122.3174 112.3674 125.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 13 13 13 27 27 27 9 9 27 27 29 29 30 30 7 7 7 12 12 12 22 22 22 7 7 10 10 22 22 9 9 9 23 23 23 24 24 24 10 10 25 25 26 26 2 2 7 7 13 13 17 17 13 13 16 16 14 14 21 21 14 14 18 18 14 14 28 28 16 16 31 31 17 17 32 32 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 21 21 9 9 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 4 11 6 16 10 12 22 10 12 22 2 14 2 14 1 9 1 9 11 23 24 11 23 24 11 23 24 1 8 1 8 1 8 15 25 26 15 25 26 15 25 26 3 4 3 4 3 4 16 17 16 17 18 21 18 21 19 28 19 28 20 31 20 31 5 6 5 6 20 32 20 32 19 33 19 33 18 33 18 33 -0.1126 -179.8156 -0.0276 -179.9602 150.7218 -88.0848 29.5184 -32.4007 88.7927 -153.604 0.0093 -178.8468 -176.8547 4.2893 1.0237 179.4093 -178.7874 -0.4019 -63.3611 174.7621 59.123 178.6961 56.8194 -58.8197 57.0977 -64.7791 179.5818 -34.8406 146.7728 85.9576 -92.4289 -152.0535 29.5599 -178.5613 -58.5987 61.571 -56.7993 63.1633 -176.667 58.6311 178.5937 -61.2366 -179.0465 1.2592 60.0218 -119.6724 -57.693 122.6128 91.1307 -88.9214 -89.9455 90.0024 179.9531 -0.0574 0.0075 179.997 -179.9639 0.0381 -0.017 179.9851 0.0072 179.1499 -179.9827 -0.84 149.9483 -29.9819 -30.0621 150.0076 0.0117 -179.9586 -179.9902 0.0394 -0.0121 179.8007 -179.1859 0.6269 0.0025 -179.8104 179.9729 0.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10282 LenP2D= 32788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.54D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00171 0.00379 0.00410 0.00837 0.01068 0.01119 0.01464 0.01521 0.01895 0.01997 0.02027 0.02083 0.02153 0.02157 0.02160 0.02165 0.02207 0.02224 0.02227 0.02249 0.03043 0.03545 0.03608 0.03760 0.04327 0.04604 0.04868 0.05006 0.05216 0.05627 0.06003 0.06787 0.08211 0.09419 0.12187 0.13113 0.14802 0.15372 0.15908 0.15983 0.15999 0.16002 0.16007 0.16037 0.16190 0.17740 0.17933 0.21908 0.21972 0.22000 0.22711 0.23804 0.24214 0.24495 0.24696 0.24836 0.24920 0.25108 0.25424 0.25553 0.25603 0.27803 0.29103 0.29621 0.30764 0.31074 0.32624 0.33864 0.33904 0.34145 0.34153 0.34206 0.34829 0.35225 0.35262 0.35266 0.35360 0.37839 0.38548 0.42515 0.44078 0.44464 0.45216 0.45422 0.46286 0.46623 0.46948 0.47647 0.48644 0.50115 0.50942 0.51229 0.52509 0.53247 0.88808 0.89299 0.91360 0.93626 RFO step: Lambda=-3.54209993D-07. 1 2 3 0.00237564 0.00000259 0.00000000 0.00000197 0.00000079 0.00000079 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 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 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 2.39770 2.40407 2.65115 1.88250 2.36706 2.65476 1.87957 2.37069 2.77399 2.60537 1.94529 2.60022 1.92737 1.92483 2.94186 2.92572 2.09375 2.91329 2.09068 2.09085 2.85976 2.09470 2.08481 2.86579 2.69828 2.67371 2.68523 2.82029 2.66717 2.06872 2.66137 2.06530 2.67315 2.06981 2.06910 1.90311 1.89296 2.11886 1.98779 2.10651 2.07279 2.13040 2.07946 1.98235 1.85780 1.87684 1.91608 1.90104 1.92926 1.96011 1.91025 1.90828 1.90298 1.91825 1.86132 1.95438 1.92854 1.94782 1.89017 1.90487 1.83335 2.14202 2.12117 2.01958 2.14909 2.11768 2.01386 2.16154 2.04273 2.07872 2.12226 1.94313 2.21758 2.08766 2.10869 2.08480 2.10995 2.07159 2.10164 2.10552 2.06931 2.10825 2.09384 2.09138 2.09797 2.09006 2.09389 2.09915 2.11352 1.95841 2.21105 0.02529 -3.09557 0.00644 3.12747 1.73405 -2.43864 -0.37073 -1.79857 0.31192 2.37983 -0.29959 2.91795 -3.02392 0.19362 -0.00436 3.10666 3.10156 -0.07060 -0.96935 -3.08547 1.16478 -3.04679 1.12028 -0.91265 1.12174 -0.99438 -3.02731 -0.31397 2.85780 1.83849 -1.27292 -2.34710 0.82467 -2.85292 -0.74424 1.28891 -0.73264 1.37604 -2.87400 1.30179 -2.87271 -0.83956 -2.80376 0.35997 1.34865 -1.77081 -0.63820 2.52553 2.04635 -1.07397 -1.16970 1.99316 3.12717 -0.08332 -0.03610 3.03659 -3.12934 0.01412 0.03247 -3.10725 0.01391 3.14015 -3.05973 0.06651 2.96581 -0.19773 -0.24457 2.87507 -0.00616 3.13535 3.13353 -0.00814 0.01260 3.13997 -3.11329 0.01408 -0.01660 3.13926 3.12507 -0.00226 -0.00001 0.00000 -0.00005 -0.00001 -0.00005 0.00015 0.00002 -0.00002 -0.00014 -0.00007 -0.00002 -0.00004 -0.00002 -0.00003 0.00011 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00003 -0.00010 0.00001 0.00002 0.00004 0.00003 -0.00001 0.00007 -0.00001 -0.00004 -0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00003 0.00005 -0.00008 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00006 0.00000 0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 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 -0.00002 -0.00003 -0.00001 -0.00005 0.00026 0.00000 -0.00002 -0.00027 -0.00019 -0.00005 -0.00007 -0.00003 -0.00007 0.00048 0.00000 0.00004 -0.00008 -0.00012 0.00003 0.00004 -0.00002 0.00011 0.00003 -0.00002 -0.00007 0.00006 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 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-0.00014 -0.00032 -0.00029 -0.00040 -0.00053 -0.00026 -0.00039 -0.00007 -0.00003 -0.00015 -0.00011 0.00004 0.00010 0.00002 0.00007 0.00007 0.00002 0.00003 -0.00002 0.00002 0.00004 -0.00005 -0.00001 -0.00002 0.00026 0.00006 -0.00004 -0.00027 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00019 0.00006 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00002 0.00000 0.00009 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00019 -0.00012 -0.00004 0.00000 0.00001 -0.00005 0.00000 0.00008 -0.00006 -0.00013 -0.00010 0.00022 -0.00002 -0.00028 0.00000 0.00007 0.00004 0.00021 0.00004 -0.00012 0.00015 -0.00025 -0.00005 0.00024 0.00000 -0.00002 0.00001 0.00022 -0.00014 -0.00006 0.00014 -0.00021 0.00007 0.00012 -0.00010 -0.00001 -0.00006 0.00001 0.00007 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00003 -0.00001 0.00004 0.00003 -0.00006 0.00002 -0.00019 0.00008 0.00011 0.00049 0.00008 0.00008 -0.00023 0.00053 0.00042 0.00069 0.00057 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-0.00020 -0.00022 0.00001 0.00009 -0.00004 0.00005 0.00011 0.00002 0.00013 0.00004 2.39770 2.40409 2.65107 1.88248 2.36699 2.65528 1.87963 2.37064 2.77345 2.60513 1.94521 2.60012 1.92734 1.92476 2.94253 2.92577 2.09376 2.91319 2.09060 2.09085 2.85984 2.09471 2.08491 2.86591 2.69823 2.67364 2.68531 2.82024 2.66719 2.06873 2.66137 2.06530 2.67316 2.06980 2.06911 1.90321 1.89273 2.11943 1.98792 2.10641 2.07279 2.13048 2.07927 1.98235 1.85775 1.87691 1.91593 1.90050 1.92998 1.95956 1.90999 1.90815 1.90348 1.91843 1.86163 1.95470 1.92878 1.94738 1.88993 1.90463 1.83370 2.14200 2.12097 2.01978 2.14924 2.11741 2.01396 2.16174 2.04237 2.07888 2.12242 1.94293 2.21762 2.08748 2.10898 2.08471 2.10997 2.07161 2.10160 2.10558 2.06948 2.10802 2.09372 2.09136 2.09811 2.09012 2.09376 2.09922 2.11328 1.95827 2.21142 0.02512 -3.09568 0.00660 3.12721 1.73325 -2.43966 -0.37091 -1.79783 0.31245 2.38119 -0.29845 2.91941 -3.02449 0.19337 -0.00273 3.10771 3.09967 -0.07307 -0.96904 -3.08524 1.16486 -3.04632 1.12067 -0.91241 1.12176 -0.99443 -3.02752 -0.31668 2.85565 1.83567 -1.27518 -2.35023 0.82210 -2.85313 -0.74435 1.28910 -0.73320 1.37557 -2.87416 1.30200 -2.87241 -0.83895 -2.80634 0.35744 1.34571 -1.77369 -0.64129 2.52249 2.04580 -1.07431 -1.17055 1.99253 3.12761 -0.08255 -0.03588 3.03714 -3.12965 0.01396 0.03236 -3.10722 0.01373 3.14001 -3.06024 0.06604 2.96542 -0.19858 -0.24464 2.87454 -0.00621 3.13528 3.13333 -0.00836 0.01261 3.14007 -3.11333 0.01413 -0.01650 3.13928 3.12519 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000030 0.008288 0.002375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.480706e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 16 16 17 17 18 18 19 19 20 12 13 15 34 15 21 35 21 9 13 27 12 29 30 10 12 22 11 23 24 15 25 26 14 16 17 18 21 19 28 20 31 20 32 33 1.2688 1.2722 1.4029 0.9962 1.2526 1.4048 0.9946 1.2545 1.4679 1.3787 1.0294 1.376 1.0199 1.0186 1.5568 1.5482 1.108 1.5416 1.1063 1.1064 1.5133 1.1085 1.1032 1.5165 1.4279 1.4149 1.421 1.4924 1.4114 1.0947 1.4083 1.0929 1.4146 1.0953 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 21 9 9 13 12 12 29 7 7 7 10 10 12 9 9 9 11 11 23 10 10 10 15 15 25 1 1 8 2 2 7 13 13 16 3 3 4 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 5 5 6 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 34 35 13 27 27 29 30 30 10 12 22 12 22 22 11 23 24 23 24 24 15 25 26 25 26 26 8 9 9 7 14 14 16 17 17 4 11 11 18 21 21 19 28 28 20 31 31 20 32 32 19 33 33 6 16 16 109.0401 108.4584 121.4018 113.8923 120.6944 118.7619 122.063 119.1441 113.5804 106.4439 107.5349 109.7833 108.9216 110.5387 112.3061 109.4495 109.3364 109.033 109.9077 106.6455 111.9776 110.4971 111.602 108.2987 109.141 105.0434 122.7287 121.5342 115.7133 123.1336 121.3341 115.3859 123.8474 117.0396 119.102 121.5964 111.3334 127.058 119.6141 120.8192 119.45 120.8914 118.6936 120.4149 120.6373 118.5629 120.7939 119.968 119.8272 120.2048 119.7518 119.9709 120.2723 121.0955 112.2088 126.6837 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 34 34 35 35 13 13 13 27 27 27 9 9 27 27 29 29 30 30 7 7 7 12 12 12 22 22 22 7 7 10 10 22 22 9 9 9 23 23 23 24 24 24 10 10 25 25 26 26 2 2 7 7 13 13 17 17 13 13 16 16 14 14 21 21 14 14 18 18 14 14 28 28 16 16 31 31 17 17 32 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 21 21 9 9 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 4 11 6 16 10 12 22 10 12 22 2 14 2 14 1 9 1 9 11 23 24 11 23 24 11 23 24 1 8 1 8 1 8 15 25 26 15 25 26 15 25 26 3 4 3 4 3 4 16 17 16 17 18 21 18 21 19 28 19 28 20 31 20 31 5 6 5 6 20 32 20 32 19 33 19 33 18 33 18 1.4489 -177.3629 0.3688 179.191 99.354 -139.7236 -21.2414 -103.0504 17.8719 136.3541 -17.1653 167.1861 -173.258 11.0934 -0.2498 177.9986 177.7065 -4.0451 -55.5399 -176.7846 66.7369 -174.568 64.1873 -52.2911 64.271 -56.9737 -173.4522 -17.9892 163.7397 105.338 -72.9331 -134.4789 47.25 -163.4606 -42.6417 73.8488 -41.9774 78.8415 -164.668 74.5871 -164.594 -48.1035 -160.6437 20.6246 77.2717 -101.46 -36.5662 144.7021 117.2471 -61.5341 -67.0188 114.1999 179.1738 -4.7739 -2.0686 173.9837 -179.2981 0.8091 1.8604 -178.0324 0.797 179.9173 -175.3098 3.8105 169.9286 -11.3291 -14.0127 164.7296 -0.3531 179.6425 179.5378 -0.4666 0.7221 179.9073 -178.3785 0.8067 -0.9512 179.8661 179.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1488999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,16,9,15,12,13,21,8,7,3,4,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.1/rA:35O1O1OO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s2s7;s13;s3s4s11;s14;s14;s16;s17;s18s19;s5s6s16;s9;s10;s10;s11;s11;s7;s17;s8;s8;s18;s19;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.971491 0.000000 6.880145 6.765343 0.000000 5.736373 6.905164 2.270700 0.000000 4.388868 4.793250 9.393050 8.950878 0.000000 3.282173 2.972845 8.625945 8.203192 2.272968 0.000000 2.717543 2.319001 5.238813 5.018284 4.510747 3.388258 0.000000 2.296972 4.012081 6.829547 5.738435 6.253856 4.493830 3.540391 0.000000 2.425390 2.870896 4.923690 4.347325 5.564177 4.145526 1.443334 2.421296 0.000000 3.238404 4.266993 3.722362 2.825185 6.594372 5.500158 2.450276 3.267437 1.531397 0.000000 4.629529 4.623739 2.373295 2.435183 7.377297 6.373755 3.012798 4.590642 2.551432 1.529915 0.000000 1.229122 3.431372 6.217529 5.205565 5.198323 3.699389 2.369200 1.378024 1.521276 2.523179 3.896595 0.000000 3.513735 1.228172 6.178097 6.270853 4.157689 2.793957 1.386914 4.149484 2.481123 3.716192 4.058811 3.193526 0.000000 4.469288 2.344795 6.817335 7.114472 3.583369 2.965969 2.435341 5.524493 3.797742 4.819426 4.967180 4.450101 1.485530 0.000000 5.680006 6.134743 1.358744 1.223016 8.565472 7.743205 4.403411 5.653379 3.892454 2.520492 1.512054 5.043085 5.523531 6.321919 0.000000 4.570587 3.218267 7.951979 8.024659 2.341366 2.392501 3.277976 5.988724 4.614252 5.682314 6.056071 4.882182 2.485971 1.380163 7.359359 0.000000 5.645635 3.167395 6.536255 7.255595 4.713336 4.328641 3.243818 6.561454 4.559956 5.328406 5.070094 5.505218 2.453738 1.381541 6.316361 2.416009 0.000000 5.837825 4.470683 8.754642 8.984532 2.722014 3.565270 4.515338 7.371288 5.910268 6.852846 7.078982 6.230878 3.759698 2.390984 8.290492 1.394922 2.789756 0.000000 6.712955 4.434192 7.492369 8.305031 4.913480 5.071838 4.490695 7.843747 5.868069 6.562510 6.256516 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0.52616 0.90374 0.92222 0.81906 0.21428 0.03775 0.22678 1.17436 0.81395 0.75657 0.53787 0.90152 0.92682 0.79811 0.18501 0.03628 0.19709 1.17440 0.81409 0.75925 0.50515 0.87691 0.94693 0.79556 0.02440 0.16344 0.16572 1.17437 0.81411 0.75603 0.51516 0.89425 0.92838 0.80587 0.12932 0.03710 0.17751 1.17450 0.81376 0.80474 0.21385 0.76188 0.94209 0.79185 0.16447 0.15668 0.08790 0.51475 0.22810 0.51382 0.24276 0.51305 0.23880 0.51090 0.23351 0.51056 0.23049 0.49473 0.18514 0.51846 0.22086 0.49114 0.17429 0.49673 0.18881 0.51569 0.21245 0.51991 0.23882 0.51942 0.23911 0.47740 0.14071 0.47578 0.13489 -2.0605 3.0485 -0.3418 3.6954 -105.2326 -102.9750 -128.8558 2.8056 -18.6477 -4.0165 7.1219 9.3795 -16.5014 2.8056 -18.6477 -4.0165 51.2282 -15.8441 -10.2773 -24.1897 41.6913 12.9669 -0.0884 -6.3798 8.2249 46.0030 -5774.8736 -2097.2979 -684.9725 -376.0289 -263.7685 50.5218 -74.7716 -28.4095 16.8030 -1007.5058 -1178.5889 -493.9452 -70.4253 -54.1464 -18.5252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,16,9,15,12,13,21,8,7,3,4,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.1/rA:35O1O1OO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s2s7;s13;s3s4s11;s14;s14;s16;s17;s18s19;s5s6s16;s9;s10;s10;s11;s11;s7;s17;s8;s8;s18;s19;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831918 0.000000 7.020518 4.965696 0.000000 6.200085 5.508247 2.319184 0.000000 4.744282 5.324250 9.711728 9.762823 0.000000 3.599627 3.513592 7.970594 7.835136 2.316853 0.000000 2.675522 2.331665 5.282004 5.266421 4.545414 2.963836 0.000000 2.321854 5.108894 6.780825 5.386256 6.243105 4.460412 3.664377 0.000000 2.462042 2.865924 4.979431 4.378601 5.480607 3.560967 1.467930 2.477673 0.000000 3.413806 3.593195 3.747017 2.909084 6.929000 5.091306 2.531139 3.123628 1.556763 0.000000 4.732591 3.171933 2.408959 2.478664 7.520990 5.689238 3.020080 4.561434 2.573329 1.541644 0.000000 1.268806 4.230748 6.263586 5.280473 5.301736 3.627805 2.416298 1.375977 1.548223 2.540087 3.924395 0.000000 3.935800 1.272181 5.392646 5.818450 4.414063 2.845826 1.378702 4.744592 2.482866 3.443396 3.382680 3.625498 0.000000 4.635265 2.434091 6.462597 7.152654 3.731718 2.989611 2.448130 5.913931 3.820914 4.787901 4.683322 4.687452 1.516510 0.000000 5.914314 4.544011 1.402929 1.252594 9.025847 7.171712 4.503537 5.457737 3.899080 2.532397 1.513322 5.065601 4.876275 6.134138 0.000000 4.678588 3.550770 7.815284 8.311627 2.405390 2.457267 3.198600 6.177212 4.511393 5.718574 5.886620 4.982404 2.598222 1.427866 7.376103 0.000000 5.789044 3.069719 6.339209 7.458586 4.852996 4.386934 3.463137 7.095676 4.822102 5.469847 5.020195 5.842715 2.500504 1.414868 6.316424 2.450675 0.000000 5.839068 4.768130 8.844582 9.532161 2.740342 3.686680 4.504365 7.516165 5.876554 7.006125 7.087707 6.294331 3.882378 2.462351 8.538887 1.420964 2.818541 0.000000 6.757751 4.419268 7.573228 8.796505 5.024405 5.171155 4.694100 8.281336 6.114393 6.802028 6.385395 6.990278 3.816545 2.458545 7.641545 2.834482 1.411406 2.441648 0.000000 6.775748 5.122294 8.742175 9.748143 4.147299 4.890818 5.116874 8.463633 6.559767 7.473683 7.302032 7.182031 4.358948 2.844449 8.656668 2.458085 2.446972 1.408338 1.414569 0.000000 4.076906 3.922595 8.377179 8.488940 1.404837 1.254517 3.301641 5.412838 4.283635 5.721784 6.202060 4.393442 3.039080 2.539628 7.713602 1.492434 3.823684 2.516314 4.323891 3.814070 0.000000 3.252856 2.504472 5.167208 4.579293 5.598778 3.417990 2.088644 2.699627 1.107963 2.183971 2.844434 2.197321 2.556225 4.000235 4.117505 4.682760 5.042707 6.094607 6.370035 6.816241 4.341862 0.000000 3.864054 4.324634 4.019122 2.545184 7.651329 5.687361 3.465953 2.870369 2.189629 1.106339 2.170962 2.808124 4.345137 5.760661 2.641195 6.632094 6.501532 7.965900 7.853696 8.501943 6.471944 2.492703 0.000000 3.241514 4.360623 4.025761 3.191242 7.123332 5.544992 2.844695 3.409609 2.188231 1.106430 2.182308 2.709286 3.953367 5.091868 2.906813 5.957339 5.696849 7.148438 6.931506 7.573051 6.024208 3.093865 1.774670 0.000000 5.109190 2.498140 2.798992 3.060927 7.353444 5.382548 3.117760 4.753967 2.702979 2.191376 1.108470 4.192286 3.099228 4.475728 2.138272 5.695281 4.849064 6.929919 6.251052 7.168132 5.976792 2.540518 2.645433 3.092420 0.000000 4.868506 3.078000 2.509282 3.271463 7.263911 5.676834 2.862965 5.191150 2.957960 2.201387 1.103232 4.306463 3.085490 4.130553 2.145258 5.413535 4.237098 6.483012 5.540056 6.538607 5.968912 3.399916 3.089465 2.472400 1.755173 0.000000 2.150940 3.247923 6.025710 5.941660 4.073471 2.935400 1.029401 3.779891 2.106780 3.133069 3.824976 2.413998 2.099859 2.608634 5.241453 2.999402 3.654037 4.188780 4.678893 4.895598 3.035778 2.891979 4.051525 3.124552 4.082031 3.562423 0.000000 6.129651 2.908820 5.448399 6.797437 5.833375 5.064532 3.610529 7.224167 4.807732 5.170860 4.442694 6.021775 2.658764 2.165085 5.598004 3.437483 1.094722 3.913161 2.180578 3.442016 4.698541 5.008332 6.187493 5.432524 4.268100 3.589668 4.001581 0.000000 2.558605 6.049952 7.692709 6.186976 6.504418 4.953770 4.470847 1.019920 3.417861 4.029694 5.515130 2.069804 5.595944 6.650142 6.351555 6.754290 7.871745 8.033164 8.986606 9.055699 5.864696 3.686890 3.738653 4.141903 5.762432 6.110362 4.405766 8.074628 0.000000 3.240311 5.036455 6.469424 4.954866 6.853058 4.860040 4.013272 1.018575 2.643595 3.076832 4.365295 2.102099 4.928069 6.242032 5.123998 6.637538 7.378706 8.025989 8.642271 8.926073 5.914935 2.532146 2.550082 3.608624 4.421850 5.163251 4.358792 7.400832 1.757727 0.000000 6.205258 5.659042 9.857747 10.424107 2.340185 3.938862 5.262602 7.934165 6.560852 7.789416 8.006860 6.773365 4.761136 3.444299 9.480516 2.167632 3.911204 1.092910 3.438406 2.180331 2.699772 6.765300 8.705421 7.908122 7.851848 7.455488 4.836912 5.005702 8.342665 8.503971 0.000000 7.692908 5.142626 7.755649 9.210020 6.089867 6.246958 5.557458 9.198992 6.945768 7.468768 6.884239 7.902592 4.675163 3.446847 8.011051 3.929732 2.174755 3.435833 1.095295 2.181658 5.418639 7.213603 8.531109 7.562686 6.773081 5.957829 5.584611 2.510421 9.931563 9.528278 4.348216 0.000000 7.719527 6.195298 9.699434 10.780161 4.771015 5.830711 6.184996 9.488464 7.633725 8.533934 8.349100 8.201611 5.453660 3.939362 9.674977 3.448648 3.440757 2.173231 2.182071 1.094922 4.687383 7.905398 9.572275 8.586729 8.232068 7.546375 5.904637 4.350085 10.041312 9.982001 2.514887 2.517566 0.000000 7.803385 5.914256 0.996175 2.387607 10.681177 8.906495 6.217754 7.415224 5.807873 4.476181 3.273704 7.015887 6.373711 7.458706 1.967848 8.808874 7.316268 9.837761 8.528392 9.716837 9.348309 5.977017 4.569442 4.696892 3.656497 3.471305 6.944583 6.403476 8.292677 7.043937 10.851133 8.664991 10.661025 0.000000 4.711955 5.751912 10.143348 9.988727 0.994625 2.371285 4.916439 6.001594 5.624579 7.130667 7.862559 5.241152 4.916984 4.479139 9.349722 3.259170 5.699331 3.725664 5.973614 5.133898 1.961543 5.669820 7.736660 7.359799 7.676341 7.731807 4.464328 6.628339 6.151168 6.613321 3.288867 7.048998 5.751569 11.091223 0.000000 0.4298474 0.1852457 0.1387150 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10231 LenP2D= 32586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1062.84317727332 -1062.51779488771 0.325382385603 -1063.14694296951 -0.629148081799 -1063.21379498459 -0.066852015074 -1063.35678870383 -0.142993719242 -1063.36863755148 -0.011848847653 -1063.37159649270 -0.002958941216 -1063.37176908175 -0.000172589053 -1063.37180598263 -0.000036900880 -1063.37181030059 -0.000004317963 -1063.37182867862 -0.000018378025 -1063.37183064292 -0.000001964300 -1063.37182919686 0.000001446055 -1063.37183133824 -0.000002141379 -1063.37183141117 -0.000000072931 -1063.37183141256 -0.000000001383 -1063.37183141263 -0.000000000076 -1063.37183141269 -0.000000000060 -1063.37183141 18 1.059961860043e+03 -5.830535275562e+03 2.037283631249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.10654504e-01 1.19937147e+00 -1.34486538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023449366 -0.009536857 -0.037903856 -0.009801629 -0.021760287 0.051560411 0.005010468 0.025861077 0.015075161 -0.026274159 -0.021785779 -0.028966311 0.017886181 0.006507688 -0.027511839 -0.010785011 -0.023802863 0.015593029 0.008411271 0.021885745 0.006950468 -0.006487231 -0.006891031 0.004459359 0.001989386 0.004250254 -0.002549788 -0.005424601 -0.001656460 -0.003334010 -0.000996142 -0.004065777 -0.002788787 -0.026438668 -0.009496420 0.030627148 -0.004553644 0.007656081 -0.032522158 -0.027028237 -0.009424223 0.004059475 0.024877118 -0.006374092 0.016151557 0.019238362 0.002115055 -0.014842083 -0.000179648 0.018423261 0.003437463 0.016193571 0.008731981 -0.006793500 -0.000528898 0.013981743 0.003752298 0.008946336 0.005233551 -0.003500714 -0.006828202 -0.001320060 0.007352027 0.001541236 0.001476455 0.006596879 -0.003515147 -0.003029248 0.000359206 0.000997829 -0.001695330 -0.005294551 0.001629463 0.004705854 0.007171602 0.004967207 0.005734042 0.003596771 0.001782296 -0.000865565 -0.004443060 -0.005323731 -0.000076729 0.003115181 0.002822879 -0.003898738 -0.003966786 0.000637948 0.002888478 0.003756885 0.000623525 -0.005845644 -0.002964666 -0.000153280 0.006522991 0.001231030 0.004627356 0.003412003 -0.002031049 -0.010200229 0.003020470 -0.005871440 -0.001113342 -0.010881627 0.000438648 0.051560411 0.013175615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.40417699331 -1063.40421339939 -0.000036406077 -1063.40420948208 0.000003917309 -1063.40421399205 -0.000004509972 -1063.40421410643 -0.000000114376 -1063.40421412714 -0.000000020714 -1063.40421413037 -0.000000003231 -1063.40421413057 -0.000000000197 -1063.40421413063 -0.000000000056 -1063.40421413063 -0.000000000005 -1063.40421413 10 1.058558644365e+03 -5.795382370299e+03 2.020541242025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815632 -18.811038 -18.771949 -18.768270 -18.752196 -18.736716 -14.039733 -14.025180 -10.045895 -10.039478 -10.021381 -10.006860 -9.959713 -9.945785 -9.941659 -9.929865 -9.928018 -9.926667 -9.926403 -9.914935 -9.914762 -1.022159 -1.017063 -0.965907 -0.948434 -0.940394 -0.936466 -0.849542 -0.846546 -0.803137 -0.738706 -0.716340 -0.706873 -0.677892 -0.620282 -0.603149 -0.582293 -0.562325 -0.547171 -0.533754 -0.530171 -0.515220 -0.494951 -0.467957 -0.454588 -0.444332 -0.436090 -0.427097 -0.420383 -0.417352 -0.413282 -0.410005 -0.402189 -0.397501 -0.393219 -0.371989 -0.365194 -0.356459 -0.352460 -0.345106 -0.340202 -0.337206 -0.332315 -0.330634 -0.323288 -0.318651 -0.305675 -0.282059 -0.276984 -0.251150 -0.249402 -0.246983 -0.240194 -0.236195 -0.226982 -0.217814 -0.204555 -0.100722 -0.063329 -0.052362 -0.037919 -0.021094 -0.009107 0.035106 0.037908 0.040019 0.076401 0.080998 0.088042 0.092912 0.100124 0.114208 0.119167 0.123490 0.129214 0.134710 0.140380 0.150661 0.154768 0.156405 0.169418 0.171658 0.182417 0.188638 0.193322 0.200479 0.206504 0.222085 0.230974 0.238116 0.247895 0.248611 0.259231 0.266168 0.269969 0.271665 0.278224 0.285389 0.292856 0.297303 0.304315 0.318295 0.328717 0.338321 0.348568 0.352000 0.354243 0.358417 0.360150 0.366082 0.373893 0.379790 0.390698 0.394237 0.399790 0.404966 0.408346 0.414630 0.427915 0.429630 0.437021 0.439569 0.453672 0.462835 0.481321 0.485965 0.492726 0.502874 0.508098 0.511336 0.523404 0.526488 0.554733 0.563338 0.575729 0.579478 0.602177 0.610386 0.616111 0.619340 0.628174 0.639717 0.667183 0.670732 0.682566 0.693220 0.711157 0.719881 0.728960 0.756471 0.765580 0.780806 0.784250 0.796931 0.801439 0.816255 0.822219 0.828988 0.846675 0.866063 0.885911 0.889414 0.901176 0.906423 0.911480 0.925834 0.939514 0.953756 0.967235 0.987333 0.993601 1.011638 1.029053 1.032021 1.052214 1.076536 1.081850 1.099585 1.131287 1.136631 1.167397 1.176693 1.195040 1.220239 1.281161 1.292202 1.311750 1.361990 1.449111 1.462610 1.469102 1.561250 1.618063 1.683885 1.693257 1.717721 1.782832 22.268438 22.376092 22.452683 22.476244 22.542802 22.559330 22.574488 22.588591 22.624665 22.659020 22.664204 22.688100 22.766776 31.437404 31.499080 41.450997 41.458674 41.526573 41.532959 41.553088 41.584470 29.116130 29.116120 29.116685 29.117271 29.117693 29.117329 22.045705 22.044828 15.956201 15.957618 15.957575 15.956154 15.957776 15.953607 15.952813 15.955655 15.954176 15.955641 15.954267 15.955792 15.956784 2.503522 2.510062 2.438230 2.484203 2.838101 2.855902 2.150329 2.115468 1.526153 1.513471 1.645801 1.634870 1.648774 1.732501 1.696255 1.643009 1.610044 1.749243 1.752666 1.434286 1.438416 1.345174 1.655410 1.380900 1.288014 1.625716 1.439655 2.045851 1.474315 1.952712 1.766113 1.612457 1.465788 1.753180 1.821390 1.832111 1.724933 1.888850 1.889961 1.406617 1.771049 1.843355 1.614997 1.577898 1.646046 1.330159 2.357408 2.403068 1.409141 1.258920 1.991908 2.403523 2.402635 2.297862 2.097685 2.367392 1.835051 1.556555 2.251409 2.198128 2.144193 1.939691 1.597215 1.488685 1.405829 1.324832 1.615065 1.748807 1.360028 1.243087 1.247217 1.267897 1.201416 1.446863 1.969314 1.818906 2.248547 1.907402 2.048725 1.912813 1.506129 1.787137 1.458432 1.514692 1.520832 1.346157 1.546628 1.505074 1.611564 1.416804 1.404696 1.490825 1.842831 1.379012 1.753195 1.603815 1.441546 1.575280 1.792304 1.908383 1.856355 1.804128 1.692669 1.760973 1.624407 1.817029 1.598546 1.723401 1.802114 1.969811 1.949534 1.795335 1.976570 1.916982 1.934391 2.320333 2.317850 2.004717 2.334524 2.331939 2.114559 2.125723 2.296317 3.134283 2.691403 2.924754 2.319447 2.356894 2.254703 1.789042 2.622248 2.148390 2.395104 2.007355 2.370810 2.648897 2.951954 2.246403 2.470100 2.408451 2.397797 2.520187 2.334921 2.423554 2.403888 2.510926 2.389745 2.524425 2.643390 2.745763 2.723333 2.580721 2.697138 2.652280 2.866430 2.803426 2.866470 2.723820 2.716301 2.885988 2.756075 2.847432 2.890330 2.894021 2.876748 2.852643 2.889369 2.821479 2.955354 2.934840 2.935824 2.810997 2.835714 2.727828 2.801445 2.875909 2.860968 2.874302 2.668794 2.878399 2.934517 2.898733 2.756819 3.096215 2.867612 2.778160 3.195219 3.401946 3.116851 3.262625 4.813276 4.802784 5.131839 5.170090 5.196039 5.240744 57.410665 57.407189 57.404626 57.404926 57.401782 57.403718 57.405421 57.399628 57.395235 57.384630 57.388365 57.397278 57.383860 80.073540 80.074531 105.854962 105.852895 105.842743 105.843309 105.842577 105.842087 1.058558644365D+03 PT10167.100S 2017-07-12T21:24:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226273 -0.209494 -0.395855 -0.212181 -0.416869 -0.212843 -0.379102 -0.612322 -0.160547 -0.457938 -0.474646 0.239008 0.124532 0.199826 0.159414 0.105776 -0.392138 -0.327587 -0.225851 -0.232101 0.088282 0.257150 0.243421 0.248153 0.255594 0.258946 0.320127 0.260686 0.334572 0.314453 0.271853 0.241270 0.241467 0.381885 0.389331 0.00000 -18.73672 -14.03973 -14.02518 -10.04589 -10.03948 -10.02138 -10.00686 -9.95971 -9.94578 -9.94166 -9.92987 -9.92802 -9.92667 -9.92640 -9.91494 -9.91476 -1.02216 -1.01706 -0.96591 -0.94843 -0.94039 -0.93647 -0.84954 -0.84655 -0.80314 -0.73871 -0.71634 -0.70687 -0.67789 -0.62028 -0.60315 -0.58229 -0.56233 -0.54717 -0.53375 -0.53017 -0.51522 -0.49495 -0.46796 -0.45459 -0.44433 -0.43609 -0.42710 -0.42038 -0.41735 -0.41328 -0.41000 -0.40219 -0.39750 -0.39322 -0.37199 -0.36519 -0.35646 -0.35246 -0.34511 -0.34020 -0.33721 -0.33232 -0.33063 -0.32329 -0.31865 -0.30568 -0.28206 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81563 -18.81104 -18.77195 -18.76827 -18.75220 -18.73672 -14.03973 -14.02518 -10.04589 -10.03948 -10.02138 -10.00686 -9.95971 -9.94578 -9.94166 -9.92987 -9.92802 -9.92667 -9.92640 -9.91494 -9.91476 -1.02216 -1.01706 -0.96591 -0.94843 -0.94039 -0.93647 -0.84954 -0.84655 -0.80314 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0.00616 -0.15921 -0.16161 -0.07573 -0.16303 0.17734 -0.02567 -0.00100 -0.00168 0.06144 -0.05876 0.03511 0.00791 0.02513 -0.00407 0.02205 0.01043 0.02622 0.01915 0.00195 -0.00889 0.00305 -0.01391 0.00020 -0.00690 0.00098 0.00106 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 N 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85920 0.97183 0.86044 1.05155 1.28622 1.04118 0.32865 0.46176 0.28218 1.13252 0.85917 0.97083 0.87466 1.21243 1.11549 1.04731 0.38899 0.40631 0.25916 1.13239 0.85935 0.95598 0.88959 1.11087 1.06725 1.26252 0.32427 0.29825 0.51310 1.13254 0.85917 0.97692 0.85308 1.14546 1.21032 1.01951 0.27952 0.38905 0.37722 1.13236 0.85938 0.95244 0.89340 1.15500 1.04436 1.24663 0.39427 0.26988 0.48947 1.13253 0.85913 0.97452 0.86962 1.11582 1.22745 1.03021 0.32096 0.37122 0.33850 1.15919 0.83109 0.82615 0.72762 1.01617 1.06943 1.02249 0.23723 0.29881 0.19130 1.15912 0.83129 0.82658 0.72570 1.09584 0.99301 1.05559 0.38512 0.21947 0.31007 1.17431 0.81409 0.72989 0.61248 0.83054 0.83290 0.94788 0.01506 0.06429 0.17800 1.17429 0.81420 0.72473 0.62422 0.86998 0.86752 0.92208 0.08769 0.10861 0.17888 1.17420 0.81419 0.72596 0.64882 0.85874 0.89895 0.94291 0.06425 0.11523 0.22412 1.17458 0.81402 0.79167 0.24599 0.77104 0.87791 0.81461 0.09011 0.11930 0.08498 1.17450 0.81393 0.78769 0.29078 0.86837 0.79534 0.82965 0.10350 0.13659 0.07048 1.17436 0.81375 0.75421 0.47185 0.89754 0.92587 0.77084 -0.13370 -0.07781 0.17518 1.17472 0.81388 0.81072 0.25043 0.92846 0.78110 0.69945 0.12533 0.06373 0.18388 1.17433 0.81386 0.75011 0.48628 0.91884 0.87622 0.81809 -0.11503 -0.01740 0.20448 1.17439 0.81398 0.75504 0.55735 0.92920 0.91543 0.76610 0.17333 0.07093 0.21873 1.17440 0.81398 0.75632 0.56144 0.92569 0.93402 0.74422 0.16239 0.03445 0.21002 1.17444 0.81412 0.75956 0.52651 0.89931 0.94618 0.75092 -0.01783 0.15160 0.21528 1.17441 0.81414 0.75603 0.53287 0.92179 0.91786 0.76700 0.10706 0.00002 0.22975 1.17463 0.81377 0.80337 0.26493 0.77763 0.90989 0.75338 0.10678 0.15198 0.14927 0.50732 0.20966 0.50992 0.26243 0.51174 0.25459 0.49887 0.20410 0.50668 0.23559 0.47876 0.17287 0.51295 0.22523 0.48659 0.17224 0.49139 0.17982 0.51108 0.20797 0.51472 0.24662 0.51469 0.24649 0.47341 0.14949 0.47146 0.14043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.275522 -0.266875 -0.413566 -0.242768 -0.437187 -0.239964 -0.379468 -0.601799 -0.199442 -0.372200 -0.467375 0.215779 0.129143 0.227919 0.168298 0.090227 -0.374488 -0.316938 -0.220080 -0.220938 0.094369 0.283018 0.227656 0.233669 0.297024 0.257731 0.348365 0.261823 0.341169 0.328795 0.280950 0.238655 0.238813 0.377099 0.388107 0.00000 3.39675010e-01 -2.09576261e-01 -3.97728672e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8634 -0.5327 -1.0109 1.4322 -109.2404 -95.2988 -133.4400 5.0745 -4.8279 -8.0783 3.4193 17.3610 -20.7803 5.0745 -4.8279 -8.0783 138.8323 -75.7023 -23.0142 -12.5520 22.9021 -0.7355 0.0438 -8.1827 -2.4480 -5.3083 -6429.5737 -2065.3216 -511.1768 -463.0136 20.6412 21.2612 -141.0441 131.4090 -162.2949 -983.2656 -1145.9701 -568.2617 -62.1586 -4.4719 -44.6119 0 -1063.4042141 3.043E-9 5.207E-5 2.5421841,12.9074449,-15.449629,3.7727381,-3.5894481,-6.0060004 C01[X(C13H14N2O6)] 0.339675 -0.2095763 -0.3977287 @ -0.000029478 0.000010646 -0.000009853 0.000020998 0.000020496 0.000000351 0.000016514 -0.000055231 0.000004336 0.000049471 0.000024848 0.000006749 0.000145979 -0.000040898 -0.000054728 0.000056035 -0.000017733 0.000018735 -0.000114739 -0.000043821 0.000107293 -0.000030783 0.000054072 -0.000057874 0.000217917 0.000036479 -0.000030810 -0.000175456 0.000073721 -0.000026869 0.000089661 -0.000036096 0.000025236 0.000016692 -0.000062938 -0.000000846 -0.000061159 -0.000064877 -0.000067208 0.000101828 0.000045382 -0.000034411 -0.000097306 0.000050170 0.000015481 -0.000026309 -0.000042456 0.000054971 -0.000043577 -0.000039384 0.000002662 -0.000002922 -0.000007769 0.000003134 0.000014825 0.000026914 -0.000000601 -0.000004540 -0.000009896 0.000000809 -0.000205174 0.000083704 -0.000010348 -0.000029965 0.000038730 0.000012176 0.000024529 -0.000000082 0.000005646 0.000020873 -0.000000332 -0.000003427 -0.000027596 -0.000005300 0.000027567 -0.000007560 -0.000001323 -0.000049095 0.000018818 -0.000002172 0.000030773 0.000004835 0.000002129 0.000002527 0.000012514 0.000000569 0.000037057 0.000026482 -0.000026160 -0.000017683 0.000017783 0.000015849 -0.000002250 -0.000006875 -0.000003966 0.000000732 0.000008699 -0.000011988 -0.000004181 0.000012319 0.000010365 0.000009062 -0.000013334 -0.000021650 0.000004888 280.1488999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,16,9,15,12,13,21,8,7,3,4,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.1/rA:35O1O1OO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s2s7;s13;s3s4s11;s14;s14;s16;s17;s18s19;s5s6s16;s9;s10;s10;s11;s11;s7;s17;s8;s8;s18;s19;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000134507 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:19,20,17,18,10,11,14,16,9,15,12,13,21,8,7,3,4,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.1/rA:35O1O1OO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s2s7;s13;s3s4s11;s14;s14;s16;s17;s18s19;s5s6s16;s9;s10;s10;s11;s11;s7;s17;s8;s8;s18;s19;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24848.inp" -scrdir="/scratch/" chk=000134507-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 000134507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000066 0.053558 0.017855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.734507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.8782845109 238 560 238 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,16,9,15,12,13,21,8,7,3,4,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.1/rA:35O1O1OO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s2s7;s13;s3s4s11;s14;s14;s16;s17;s18s19;s5s6s16;s9;s10;s10;s11;s11;s7;s17;s8;s8;s18;s19;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831918 0.000000 7.020518 4.965696 0.000000 6.200085 5.508247 2.319184 0.000000 4.744281 5.324250 9.711728 9.762823 0.000000 3.599626 3.513592 7.970594 7.835136 2.316853 0.000000 2.675522 2.331666 5.282004 5.266422 4.545414 2.963836 0.000000 2.321854 5.108895 6.780826 5.386257 6.243105 4.460413 3.664378 0.000000 2.462041 2.865924 4.979431 4.378602 5.480607 3.560967 1.467931 2.477673 0.000000 3.413807 3.593194 3.747017 2.909084 6.929000 5.091306 2.531140 3.123629 1.556763 0.000000 4.732591 3.171934 2.408959 2.478664 7.520990 5.689238 3.020081 4.561435 2.573329 1.541644 0.000000 1.268806 4.230748 6.263586 5.280473 5.301736 3.627805 2.416298 1.375978 1.548222 2.540087 3.924395 0.000000 3.935800 1.272181 5.392646 5.818450 4.414064 2.845827 1.378702 4.744593 2.482866 3.443396 3.382680 3.625498 0.000000 4.635265 2.434092 6.462597 7.152655 3.731718 2.989611 2.448130 5.913931 3.820915 4.787901 4.683323 4.687452 1.516510 0.000000 5.914314 4.544011 1.402929 1.252593 9.025848 7.171712 4.503538 5.457738 3.899080 2.532397 1.513322 5.065601 4.876275 6.134139 0.000000 4.678587 3.550771 7.815284 8.311628 2.405390 2.457267 3.198599 6.177212 4.511393 5.718574 5.886620 4.982403 2.598222 1.427866 7.376104 0.000000 5.789043 3.069719 6.339209 7.458586 4.852996 4.386933 3.463136 7.095676 4.822102 5.469846 5.020195 5.842714 2.500503 1.414868 6.316424 2.450675 0.000000 5.839067 4.768129 8.844581 9.532161 2.740342 3.686679 4.504364 7.516164 5.876554 7.006124 7.087707 6.294330 3.882378 2.462351 8.538887 1.420964 2.818541 0.000000 6.757750 4.419268 7.573228 8.796505 5.024405 5.171155 4.694099 8.281336 6.114393 6.802027 6.385395 6.990278 3.816545 2.458544 7.641545 2.834482 1.411406 2.441648 0.000000 6.775748 5.122294 8.742175 9.748143 4.147299 4.890818 5.116873 8.463633 6.559767 7.473683 7.302032 7.182031 4.358948 2.844449 8.656669 2.458085 2.446972 1.408338 1.414569 0.000000 4.076906 3.922596 8.377180 8.488940 1.404837 1.254517 3.301641 5.412839 4.283635 5.721784 6.202060 4.393442 3.039081 2.539628 7.713602 1.492433 3.823684 2.516313 4.323891 3.814070 0.000000 3.252855 2.504472 5.167208 4.579293 5.598778 3.417990 2.088644 2.699627 1.107962 2.183971 2.844433 2.197320 2.556225 4.000235 4.117505 4.682760 5.042706 6.094606 6.370035 6.816241 4.341863 0.000000 3.864054 4.324634 4.019122 2.545185 7.651329 5.687361 3.465953 2.870369 2.189628 1.106340 2.170962 2.808123 4.345137 5.760662 2.641195 6.632094 6.501532 7.965900 7.853695 8.501943 6.471944 2.492702 0.000000 3.241514 4.360624 4.025761 3.191242 7.123332 5.544992 2.844695 3.409609 2.188231 1.106430 2.182309 2.709286 3.953367 5.091869 2.906814 5.957339 5.696849 7.148438 6.931506 7.573051 6.024208 3.093864 1.774670 0.000000 5.109190 2.498140 2.798992 3.060927 7.353444 5.382548 3.117760 4.753967 2.702979 2.191375 1.108469 4.192285 3.099228 4.475729 2.138271 5.695281 4.849064 6.929919 6.251052 7.168133 5.976793 2.540517 2.645433 3.092420 0.000000 4.868506 3.078000 2.509282 3.271463 7.263911 5.676834 2.862965 5.191150 2.957960 2.201386 1.103231 4.306463 3.085489 4.130553 2.145259 5.413535 4.237098 6.483011 5.540056 6.538607 5.968912 3.399915 3.089465 2.472401 1.755173 0.000000 2.150940 3.247923 6.025710 5.941660 4.073471 2.935399 1.029400 3.779891 2.106780 3.133068 3.824976 2.413998 2.099859 2.608634 5.241453 2.999401 3.654036 4.188780 4.678893 4.895599 3.035778 2.891979 4.051525 3.124552 4.082031 3.562423 0.000000 6.129651 2.908820 5.448398 6.797437 5.833375 5.064532 3.610528 7.224168 4.807733 5.170859 4.442694 6.021775 2.658764 2.165085 5.598004 3.437483 1.094722 3.913161 2.180578 3.442016 4.698541 5.008331 6.187493 5.432524 4.268101 3.589668 4.001581 0.000000 2.558605 6.049952 7.692709 6.186977 6.504418 4.953770 4.470847 1.019920 3.417860 4.029694 5.515130 2.069804 5.595944 6.650142 6.351555 6.754290 7.871744 8.033163 8.986605 9.055699 5.864696 3.686890 3.738653 4.141902 5.762431 6.110361 4.405766 8.074628 0.000000 3.240311 5.036454 6.469424 4.954867 6.853058 4.860040 4.013272 1.018576 2.643594 3.076832 4.365295 2.102100 4.928069 6.242032 5.123998 6.637538 7.378705 8.025988 8.642270 8.926073 5.914935 2.532146 2.550082 3.608623 4.421850 5.163251 4.358791 7.400833 1.757728 0.000000 6.205258 5.659042 9.857747 10.424107 2.340185 3.938861 5.262602 7.934165 6.560852 7.789416 8.006860 6.773365 4.761136 3.444298 9.480516 2.167632 3.911204 1.092910 3.438405 2.180331 2.699772 6.765300 8.705421 7.908122 7.851848 7.455488 4.836912 5.005702 8.342664 8.503971 0.000000 7.692908 5.142626 7.755649 9.210020 6.089868 6.246958 5.557458 9.198992 6.945768 7.468768 6.884240 7.902592 4.675163 3.446847 8.011051 3.929732 2.174756 3.435833 1.095295 2.181658 5.418639 7.213603 8.531109 7.562686 6.773082 5.957829 5.584612 2.510421 9.931563 9.528278 4.348216 0.000000 7.719526 6.195298 9.699433 10.780160 4.771015 5.830710 6.184995 9.488464 7.633725 8.533934 8.349100 8.201611 5.453659 3.939362 9.674977 3.448648 3.440757 2.173231 2.182070 1.094922 4.687382 7.905398 9.572275 8.586729 8.232068 7.546375 5.904637 4.350085 10.041311 9.982000 2.514887 2.517565 0.000000 7.803386 5.914256 0.996175 2.387606 10.681177 8.906495 6.217755 7.415225 5.807874 4.476181 3.273705 7.015887 6.373711 7.458707 1.967848 8.808874 7.316269 9.837760 8.528392 9.716837 9.348310 5.977017 4.569442 4.696893 3.656497 3.471305 6.944583 6.403476 8.292678 7.043937 10.851134 8.664992 10.661025 0.000000 4.711955 5.751912 10.143348 9.988727 0.994624 2.371285 4.916439 6.001594 5.624579 7.130668 7.862560 5.241153 4.916984 4.479138 9.349723 3.259170 5.699331 3.725663 5.973614 5.133898 1.961542 5.669821 7.736660 7.359799 7.676342 7.731807 4.464328 6.628340 6.151167 6.613321 3.288867 7.048998 5.751568 11.091223 0.000000 C13H14N2O6 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 0 280.1488999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,16,9,15,12,13,21,8,7,3,4,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.1/rA:35O1O1OO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s2s7;s13;s3s4s11;s14;s14;s16;s17;s18s19;s5s6s16;s9;s10;s10;s11;s11;s7;s17;s8;s8;s18;s19;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4298474 0.1852457 0.1387150 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= 11935 NPrTT= 61908 LenC2= 10231 LenP2D= 32586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1062.89330222471 -1062.99268918345 -0.099386958742 -1063.06959134874 -0.076902165287 -1061.14414461036 1.925446738384 -1063.15337549995 -2.009230889597 -1063.09378607222 0.059589427733 -1063.37048813621 -0.276702063991 -1063.39448338304 -0.023995246827 -1063.40374166367 -0.009258280627 -1063.40409167149 -0.000350007825 -1063.40412711704 -0.000035445551 -1063.40413356467 -0.000006447623 -1063.40418230903 -0.000048744368 -1063.40418374201 -0.000001432975 -1063.40418276957 0.000000972436 -1063.40418477844 -0.000002008868 -1063.40418488615 -0.000000107708 -1063.40418489096 -0.000000004811 -1063.40418489125 -0.000000000291 -1063.40418489132 -0.000000000074 -1063.40418489134 -0.000000000014 -1063.40418489 21 1.058558862456e+03 -5.795382735885e+03 2.020541404027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.59D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.68D+02 2.69D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.82D-01 1.09D-01. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.88D-04 1.50D-03. 89 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 9.24D-08 1.90D-05. 12 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 6.71D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.74D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.602 10.425 200.831 22.036 9.596 105.942 365.223 27.230 370.684 76.054 17.135 222.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3798.400S 2017-07-12T21:40:27.000+02:00 -18.81563 -18.81104 -18.77195 -18.76827 -18.75219 -18.73671 -14.03973 -14.02518 -10.04590 -10.03948 -10.02138 -10.00685 -9.95970 -9.94578 -9.94166 -9.92986 -9.92802 -9.92666 -9.92640 -9.91493 -9.91475 -1.02216 -1.01706 -0.96590 -0.94843 -0.94039 -0.93647 -0.84954 -0.84654 -0.80313 -0.73870 -0.71634 -0.70687 -0.67789 -0.62028 -0.60315 -0.58229 -0.56232 -0.54717 -0.53375 -0.53016 -0.51522 -0.49495 -0.46796 -0.45459 -0.44433 -0.43609 -0.42710 -0.42038 -0.41735 -0.41328 -0.41001 -0.40219 -0.39750 -0.39322 -0.37199 -0.36519 -0.35646 -0.35246 -0.34511 -0.34020 -0.33721 -0.33232 -0.33063 -0.32329 -0.31865 -0.30568 -0.28206 -0.27698 -0.25115 -0.24940 -0.24698 -0.24020 -0.23620 -0.22698 -0.21781 -0.20455 -0.10072 -0.06333 -0.05237 -0.03792 -0.02110 -0.00911 0.03511 0.03791 0.04002 0.07641 0.08100 0.08804 0.09292 0.10012 0.11421 0.11917 0.12349 0.12922 0.13471 0.14038 0.15066 0.15477 0.15641 0.16942 0.17167 0.18243 0.18865 0.19333 0.20047 0.20650 0.22208 0.23098 0.23811 0.24793 0.24861 0.25924 0.26618 0.26997 0.27165 0.27825 0.28540 0.29287 0.29732 0.30431 0.31829 0.32872 0.33832 0.34856 0.35201 0.35425 0.35843 0.36014 0.36609 0.37390 0.37979 0.39068 0.39423 0.39981 0.40496 0.40835 0.41463 0.42785 0.42962 0.43704 0.43954 0.45371 0.46286 0.48132 0.48596 0.49272 0.50288 0.50809 0.51131 0.52345 0.52649 0.55473 0.56335 0.57574 0.57950 0.60218 0.61040 0.61614 0.61933 0.62818 0.63975 0.66717 0.67074 0.68256 0.69323 0.71114 0.71988 0.72898 0.75645 0.76559 0.78081 0.78428 0.79694 0.80144 0.81627 0.82221 0.82900 0.84668 0.86607 0.88591 0.88940 0.90118 0.90642 0.91148 0.92583 0.93953 0.95375 0.96722 0.98735 0.99360 1.01166 1.02906 1.03201 1.05221 1.07657 1.08183 1.09960 1.13125 1.13663 1.16738 1.17671 1.19504 1.22024 1.28115 1.29220 1.31177 1.36198 1.44913 1.46258 1.46913 1.56123 1.61806 1.68388 1.69326 1.71773 1.78284 22.26844 22.37609 22.45268 22.47625 22.54281 22.55933 22.57450 22.58860 22.62467 22.65903 22.66421 22.68810 22.76678 31.43740 31.49908 41.45100 41.45867 41.52657 41.53296 41.55309 41.58447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.275475 -0.266924 -0.413575 -0.242737 -0.437185 -0.239943 -0.379494 -0.601817 -0.199208 -0.372175 -0.467399 0.215680 0.129198 0.227918 0.168247 0.090313 -0.374519 -0.316939 -0.220032 -0.220990 0.094248 0.282971 0.227639 0.233652 0.296996 0.257726 0.348387 0.261833 0.341171 0.328800 0.280949 0.238627 0.238837 0.377103 0.388114 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 N C C C C C C C C C C C C C -0.275475 -0.266924 -0.036472 -0.242737 -0.049071 -0.239943 -0.031107 0.068154 0.083763 0.089116 0.087323 0.215680 0.129198 0.227918 0.168247 0.090313 -0.112686 -0.035990 0.018595 0.017847 0.094248 0.00000 -3.53030969e-01 2.59971010e-01 -3.53803282e-01 2.11601937e+02 1.04249761e+01 2.00830753e+02 2.20364628e+01 9.59630577e+00 1.05941643e+02 -7.5822 -3.4312 0.0008 0.0008 0.0010 2.7066 13.3290 21.2030 29.2049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0091 21.0431 29.1673 44.9495 49.5615 62.0033 72.2661 80.6897 105.1161 120.2910 130.6565 138.6073 190.0594 202.9741 228.3794 247.3254 290.9265 302.3393 336.6850 379.8355 410.1802 419.6768 433.9569 471.6103 508.2114 513.6246 516.7030 562.3802 569.0276 590.3108 595.5817 598.0814 609.8518 647.8651 651.4599 683.9037 699.8924 708.5955 722.6029 752.5732 776.7542 791.2069 800.4915 817.1650 870.5809 898.9512 917.4850 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