Gaussian 09 GINC-KIMIK2035 CBGUSER 000181535 EM64L-G09RevD.01 19-Sep-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 234.14339999999987 0 1 AuxInfo=1/0/N:15,18,8,16,13,12,9,14,7,11,6,10,17,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:31OO1OO1NC3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s2s7;s9s10;s6;s7;s1s12;s8;s13s14;s3s4s11;s1;s8;s8;s9;s12;s13;s15;s15;s15;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28193.inp" -scrdir="/scratch/" chk=000181535.chk nprocshared=4 mem=7GB #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 000181535 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 16 16 16 16 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 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 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 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 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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 18 18 18 14 18 10 17 31 17 6 8 9 7 12 10 13 15 19 20 11 21 11 17 14 22 16 23 16 24 25 26 27 28 29 30 1.3698 1.4511 1.2133 1.3655 0.9986 1.2206 1.427 1.4957 1.3834 1.4139 1.4046 1.4867 1.4096 1.5232 1.1146 1.1166 1.3724 1.1069 1.4738 1.4625 1.4031 1.0868 1.3874 1.0986 1.4093 1.0997 1.0981 1.0977 1.0845 1.0939 1.0939 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 17 6 6 8 5 5 7 6 6 10 5 5 5 15 15 19 5 5 11 2 2 7 9 9 10 6 6 14 7 7 16 1 1 12 8 8 8 24 24 25 13 13 14 3 3 4 1 1 1 28 28 29 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 31 8 9 9 7 12 12 10 13 13 15 19 20 19 20 20 11 21 21 7 11 11 10 17 17 14 22 22 16 23 23 12 16 16 24 25 26 25 26 26 14 27 27 4 11 11 28 29 30 29 30 30 118.2191 111.5947 121.0471 120.2678 118.4442 118.6253 120.771 120.6 122.6298 119.0659 118.3042 111.259 108.9247 108.8142 110.7522 110.7981 106.133 122.8612 117.0428 120.0902 121.6002 124.5627 113.8371 121.7149 116.9621 121.323 118.3496 122.6924 118.958 121.535 117.9269 120.5381 112.5324 125.2084 122.2591 111.9846 112.2573 111.0661 106.7576 107.2232 107.256 118.1894 120.2855 121.5251 119.4719 113.8692 126.659 110.2733 110.2711 101.6336 112.0943 111.0568 111.0428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 31 31 8 8 9 9 6 6 6 9 9 9 6 6 8 8 5 5 12 12 5 5 7 7 6 6 13 13 6 6 10 10 5 5 5 19 19 19 20 20 20 5 5 21 21 2 2 7 7 9 9 10 10 6 6 22 22 7 7 23 23 1 1 12 12 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 18 18 18 17 17 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 12 16 28 29 30 4 11 7 12 7 12 15 19 20 15 19 20 11 21 11 21 10 13 10 13 14 22 14 22 2 11 2 11 16 23 16 23 24 25 26 24 25 26 24 25 26 10 17 10 17 9 17 9 17 3 4 3 4 1 16 1 16 14 27 14 27 13 27 13 27 179.9744 -0.1322 62.2186 -62.1055 -179.9349 -0.0348 -179.9867 -177.103 3.5977 -2.8298 177.8709 84.9514 -152.6833 -37.3969 -89.4238 32.9416 148.2279 2.9545 -177.9218 177.375 -3.5014 1.1539 -178.9358 -179.5455 0.3647 178.905 -1.0463 -0.3805 179.6682 -179.6723 0.4288 0.4167 -179.4821 -0.1503 179.8535 179.7639 -0.2323 -58.6695 61.4091 -178.5167 -179.9729 -59.8943 60.1799 62.5251 -177.3963 -57.3221 -1.2622 178.7259 179.6399 -0.372 179.6802 -0.3074 -0.4244 179.588 -179.7167 0.3355 0.2714 -179.6763 -179.9147 0.1883 0.0385 -179.8585 -0.0394 179.9649 179.9567 -0.0389 -179.8633 0.1323 0.0203 -179.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8060 LenP2D= 26592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.02D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00634 0.00831 0.01022 0.01123 0.01216 0.01381 0.01532 0.01627 0.01707 0.01972 0.01998 0.02022 0.02038 0.02081 0.02093 0.02109 0.02142 0.02157 0.02208 0.02441 0.04464 0.05291 0.05521 0.05727 0.06021 0.09418 0.09964 0.10613 0.12848 0.14747 0.15836 0.16000 0.16000 0.16000 0.16000 0.16003 0.16035 0.16117 0.16145 0.16340 0.21859 0.22303 0.23192 0.23378 0.23581 0.24628 0.24737 0.24994 0.25000 0.25011 0.25083 0.25447 0.26858 0.29805 0.30782 0.32092 0.32235 0.32720 0.32892 0.33240 0.33750 0.33844 0.33870 0.33891 0.33959 0.34367 0.34391 0.35268 0.35473 0.36431 0.37005 0.39064 0.39432 0.40324 0.41304 0.44046 0.44644 0.44686 0.46847 0.47402 0.47822 0.50034 0.51438 0.51919 0.80382 0.95181 RFO step: Lambda=-3.19147138D-08. 1 2 0.00030932 0.00000008 0.00000009 0.00000004 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 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 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 2.64374 2.77369 2.40608 2.62855 1.88477 2.39260 2.68473 2.81496 2.59091 2.70618 2.67442 2.83232 2.67567 2.91437 2.08509 2.08602 2.63482 2.06960 2.79286 2.80254 2.66628 2.06325 2.65040 2.06980 2.68879 2.08446 2.08607 2.08776 2.06575 2.09119 2.09106 2.07772 2.05660 1.87559 2.11826 2.08960 2.07448 2.06505 2.11836 2.09975 2.14912 2.06453 2.06953 1.97182 1.86987 1.89557 1.91947 1.93944 1.86322 2.18501 2.03644 2.06174 2.10449 2.19363 1.98507 2.09243 1.98826 2.20248 2.09125 2.14273 2.04920 2.13201 2.03297 2.11821 2.00306 2.17282 2.10730 1.95041 1.93334 1.91574 1.88716 1.88778 1.88767 2.07151 2.09454 2.11714 2.10930 2.00530 2.16858 1.94149 1.94107 1.83182 1.91646 1.91570 1.91565 3.14079 -0.00268 1.07090 -1.07130 3.14153 -0.00066 -3.14112 -3.11163 0.03672 -0.01478 3.13357 1.39715 -2.76949 -0.76292 -1.70009 0.41646 2.42303 0.00908 -3.13558 3.10706 -0.03760 0.01249 -3.12968 -3.13578 0.00522 3.12915 -0.01481 -0.00555 3.13368 3.13875 -0.00387 -0.00225 3.13831 -0.00184 3.13985 3.13919 -0.00230 -1.04731 1.05819 3.14154 -3.13553 -1.03004 1.05332 1.08841 -3.08928 -1.00592 -0.00009 3.13742 -3.13858 -0.00106 3.13803 0.00105 -0.00246 -3.13944 3.14075 0.00034 -0.00522 3.13755 -3.14096 0.00244 0.00287 -3.13692 -0.00120 -3.14133 3.14028 0.00015 -3.13867 0.00144 0.00093 3.14104 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 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-0.00022 0.00003 -0.00006 -0.00007 -0.00010 -0.00008 -0.00023 -0.00026 -0.00023 -0.00005 0.00000 0.00010 0.00015 -0.00009 -0.00005 0.00000 0.00004 0.00007 0.00005 -0.00002 -0.00004 0.00009 0.00015 0.00006 0.00011 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00012 0.00011 0.00008 0.00006 -0.00010 -0.00008 -0.00016 -0.00014 0.00007 0.00013 0.00005 0.00011 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00003 -0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00008 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00005 0.00000 0.00004 0.00006 0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 0.00006 0.00007 0.00000 -0.00008 -0.00005 0.00006 0.00000 0.00004 0.00003 -0.00007 0.00004 -0.00008 0.00005 0.00001 0.00004 -0.00009 0.00003 -0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00005 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0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00008 0.00005 0.00009 0.00000 -0.00009 -0.00004 0.00010 -0.00005 0.00003 0.00003 -0.00006 0.00004 -0.00007 0.00005 -0.00002 0.00005 -0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00000 0.00003 -0.00003 0.00006 -0.00007 0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00003 -0.00006 0.00003 -0.00006 0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00029 -0.00015 0.00001 0.00008 0.00003 -0.00015 -0.00004 0.00030 0.00014 0.00012 -0.00004 -0.00029 -0.00034 -0.00042 -0.00012 -0.00016 -0.00025 -0.00011 -0.00003 -0.00028 -0.00020 -0.00013 -0.00009 0.00003 0.00007 0.00012 0.00003 -0.00004 -0.00013 -0.00092 0.00010 -0.00095 0.00007 0.00000 -0.00001 0.00003 0.00002 -0.00013 -0.00013 -0.00012 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00002 0.00009 0.00010 0.00001 0.00002 0.00100 0.00099 -0.00008 -0.00009 -0.00041 -0.00029 -0.00040 -0.00028 0.00008 -0.00005 0.00016 0.00003 -0.00009 -0.00001 -0.00008 0.00000 -0.00003 -0.00011 0.00012 0.00004 2.64371 2.77367 2.40607 2.62854 1.88479 2.39262 2.68480 2.81495 2.59091 2.70618 2.67443 2.83229 2.67569 2.91437 2.08509 2.08603 2.63477 2.06961 2.79285 2.80255 2.66630 2.06323 2.65039 2.06980 2.68876 2.08446 2.08607 2.08776 2.06577 2.09120 2.09106 2.07773 2.05651 1.87564 2.11835 2.08960 2.07438 2.06501 2.11846 2.09970 2.14915 2.06456 2.06947 1.97187 1.86979 1.89562 1.91945 1.93948 1.86316 2.18503 2.03643 2.06173 2.10447 2.19364 1.98508 2.09243 1.98828 2.20246 2.09128 2.14277 2.04914 2.13200 2.03300 2.11818 2.00312 2.17275 2.10731 1.95039 1.93337 1.91577 1.88716 1.88776 1.88765 2.07150 2.09458 2.11711 2.10933 2.00524 2.16862 1.94143 1.94108 1.83186 1.91644 1.91572 1.91566 3.14050 -0.00283 1.07091 -1.07123 3.14156 -0.00082 -3.14116 -3.11134 0.03686 -0.01465 3.13354 1.39685 -2.76983 -0.76334 -1.70021 0.41630 2.42278 0.00897 -3.13561 3.10678 -0.03780 0.01237 -3.12977 -3.13575 0.00529 3.12927 -0.01477 -0.00559 3.13355 3.13784 -0.00377 -0.00321 3.13837 -0.00184 3.13984 3.13923 -0.00227 -1.04744 1.05806 3.14143 -3.13559 -1.03009 1.05328 1.08841 -3.08927 -1.00591 0.00000 3.13753 -3.13856 -0.00104 3.13903 0.00205 -0.00255 -3.13953 3.14034 0.00005 -0.00562 3.13727 -3.14088 0.00238 0.00303 -3.13689 -0.00130 -3.14134 3.14020 0.00015 -3.13870 0.00133 0.00105 3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.001625 0.000309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.138598e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 18 18 18 14 18 10 17 31 17 6 8 9 7 12 10 13 15 19 20 11 21 11 17 14 22 16 23 16 24 25 26 27 28 29 30 1.399 1.4678 1.2732 1.391 0.9974 1.2661 1.4207 1.4896 1.3711 1.432 1.4152 1.4988 1.4159 1.5422 1.1034 1.1039 1.3943 1.0952 1.4779 1.483 1.4109 1.0918 1.4025 1.0953 1.4228 1.103 1.1039 1.1048 1.0931 1.1066 1.1065 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 17 6 6 8 5 5 7 6 6 10 5 5 5 15 15 19 5 5 11 2 2 7 9 9 10 6 6 14 7 7 16 1 1 12 8 8 8 24 24 25 13 13 14 3 3 4 1 1 1 28 28 29 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 31 8 9 9 7 12 12 10 13 13 15 19 20 19 20 20 11 21 21 7 11 11 10 17 17 14 22 22 16 23 23 12 16 16 24 25 26 25 26 26 14 27 27 4 11 11 28 29 30 29 30 30 117.8342 107.4634 121.3675 119.7252 118.8588 118.3186 121.3732 120.307 123.1356 118.289 118.5753 112.9772 107.1355 108.6082 109.9776 111.1215 106.7546 125.1918 116.6792 118.1287 120.5782 125.6855 113.7363 119.8874 113.919 126.1931 119.82 122.7695 117.4104 122.155 116.4805 121.3645 114.7669 124.4934 120.7396 111.7503 110.7724 109.7638 108.1264 108.1616 108.1554 118.6887 120.008 121.3033 120.854 114.8952 124.2508 111.2393 111.215 104.9554 109.8053 109.7613 109.7588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 18 18 14 14 14 31 31 8 8 9 9 6 6 6 9 9 9 6 6 8 8 5 5 12 12 5 5 7 7 6 6 13 13 6 6 10 10 5 5 5 19 19 19 20 20 20 5 5 21 21 2 2 7 7 9 9 10 10 6 6 22 22 7 7 23 23 1 1 12 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 18 18 18 17 17 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 12 16 28 29 30 4 11 7 12 7 12 15 19 20 15 19 20 11 21 11 21 10 13 10 13 14 22 14 22 2 11 2 11 16 23 16 23 24 25 26 24 25 26 24 25 26 10 17 10 17 9 17 9 17 3 4 3 4 1 16 1 16 14 27 14 27 13 27 13 179.9542 -0.1538 61.3579 -61.3812 179.9962 -0.038 -179.9731 -178.2835 2.1037 -0.8466 179.5406 80.0506 -158.6801 -43.7119 -97.408 23.8614 138.8295 0.5204 -179.6555 178.0216 -2.1542 0.7159 -179.3177 -179.6671 0.2994 179.287 -0.8484 -0.3182 179.5464 179.8373 -0.222 -0.129 179.8116 -0.1056 179.9003 179.8624 -0.1317 -60.0062 60.6298 179.9973 -179.6529 -59.0169 60.3506 62.3614 -177.0026 -57.6352 -0.0054 179.7612 -179.8273 -0.0607 179.796 0.0604 -0.1411 -179.8767 179.9519 0.0193 -0.2988 179.7685 -179.964 0.1395 0.1642 -179.7322 -0.0689 -179.9852 179.9249 0.0086 -179.8327 0.0825 0.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:15,18,8,16,13,12,9,14,7,11,6,10,17,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:31OO1OO1NC3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s2s7;s9s10;s6;s7;s1s12;s8;s13s14;s3s4s11;s1;s8;s8;s9;s12;s13;s15;s15;s15;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.357846 0.000000 8.407381 2.544196 0.000000 8.689952 4.153656 2.234852 0.000000 4.767367 4.112432 4.789564 4.207218 0.000000 3.604303 3.642739 5.071794 5.089990 1.426979 0.000000 4.155151 2.360679 4.259239 4.880312 2.443109 1.413950 0.000000 5.022023 5.606127 6.082818 5.080961 1.495719 2.544603 3.824842 0.000000 6.008593 3.606789 3.614657 2.824044 1.383430 2.437260 2.802709 2.474309 0.000000 5.641835 1.213301 2.781269 3.708853 2.899347 2.544911 1.486717 4.392838 2.486353 0.000000 6.386945 2.381821 2.370628 2.400061 2.420239 2.849112 2.480616 3.762421 1.372351 1.473803 0.000000 2.306130 4.808345 6.454917 6.461255 2.461703 1.404587 2.448273 2.918981 3.721304 3.826891 4.253463 0.000000 3.692316 2.798575 5.169546 6.146990 3.730242 2.433690 1.409614 4.978024 4.212272 2.486907 3.777574 2.813859 0.000000 1.369807 4.995579 7.048125 7.431530 3.728385 2.411091 2.790694 4.321921 4.848154 4.276556 5.086029 1.403139 2.399653 0.000000 5.346560 6.277281 6.713563 5.656281 2.491854 3.309777 4.528272 1.523172 3.284427 5.104838 4.492028 3.489236 5.588723 4.790926 0.000000 2.467505 4.185826 6.519765 7.321002 4.249213 2.822676 2.440825 5.200524 5.071476 3.778105 4.921405 2.462903 1.387399 1.409311 5.720141 0.000000 7.844983 2.933113 1.365542 1.220573 3.720329 4.308863 3.852914 4.880625 2.417080 2.559702 1.462503 5.712288 5.037123 6.533705 5.525126 6.274513 0.000000 1.451085 7.050202 9.310668 9.840434 6.097617 4.828055 5.081993 6.457614 7.264726 6.532887 7.474962 3.654551 4.255840 2.421109 6.750958 2.871302 8.906455 0.000000 6.030197 6.052763 6.121490 4.787578 2.135599 3.408977 4.554796 1.114566 2.601843 4.861799 3.957792 3.928410 5.801674 5.321960 2.182973 6.140697 4.827588 7.463822 0.000000 4.402853 6.100484 6.863320 6.015368 2.135667 2.697384 4.077523 1.116560 3.332661 4.909405 4.513824 2.582788 5.026187 3.923979 2.185069 4.990034 5.729721 5.844804 1.783415 0.000000 6.894486 4.525438 3.963345 2.503269 2.128782 3.422083 3.908976 2.620817 1.106947 3.491708 2.152194 4.588406 5.318341 5.815130 3.314798 6.142943 2.613418 8.209647 2.319957 3.601821 0.000000 2.474314 5.787571 7.221847 6.935866 2.739503 2.191616 3.449024 2.593610 4.115376 4.731538 4.915603 1.086845 3.899919 2.150987 3.047864 3.432514 6.336892 3.925039 3.601750 1.974249 4.790109 0.000000 4.617108 2.451498 4.988006 6.337128 4.596236 3.418557 2.155121 5.938734 4.830637 2.650756 4.104477 3.912162 1.098615 3.407082 6.543331 2.163510 5.150373 4.948583 6.697621 6.059175 5.926287 4.998428 0.000000 4.623996 6.170725 6.955492 6.210029 2.764242 3.103755 4.272743 2.187106 3.724182 5.055911 4.737034 3.018810 5.127601 4.150718 1.099676 5.101099 5.897279 5.964589 3.111190 2.565581 4.018536 2.619625 6.098805 0.000000 6.190255 6.163043 6.270422 5.074186 2.788825 3.758964 4.758936 2.189298 3.126079 5.047803 4.252850 4.233570 5.913971 5.497404 1.098130 6.246168 5.070614 7.555761 2.550338 3.113964 2.963346 3.986516 6.761634 1.763952 0.000000 5.849138 7.356179 7.718843 6.495637 3.449505 4.265655 5.554081 2.174173 4.241228 6.173025 5.512313 4.230730 6.567457 5.506038 1.097717 6.570814 6.483776 7.254101 2.534199 2.517893 4.106511 3.554258 7.557867 1.768933 1.768060 0.000000 2.772961 4.834163 7.291266 8.273391 5.333588 3.907128 3.421668 6.260460 6.127670 4.635831 5.884598 3.447204 2.149061 2.181845 6.733133 1.084455 7.181653 2.590287 7.209201 5.993279 7.208602 4.326001 2.492538 6.047586 7.268124 7.551931 0.000000 2.098145 6.946340 9.269926 9.932902 6.379160 5.061782 5.142433 6.848674 7.462532 6.532461 7.560203 4.022589 4.192269 2.737660 6.982242 2.861644 8.955408 1.093877 7.905579 6.380070 8.440378 4.417180 4.758806 6.096438 7.680738 7.552600 2.396947 0.000000 2.098151 6.948037 9.276577 9.942164 6.370965 5.060077 5.142702 6.856367 7.465637 6.534611 7.564626 4.021835 4.192950 2.736857 7.353759 2.861766 8.962566 1.093920 7.794561 6.218220 8.446205 4.417007 4.760106 6.662455 8.152714 7.905985 2.397158 1.814772 0.000000 1.988681 8.077887 10.272617 10.664292 6.748502 5.587055 6.017678 6.894087 7.997190 7.491726 8.337739 4.290478 5.298182 3.254976 7.104327 3.925582 9.788154 1.098364 7.884663 6.174874 8.876516 4.301208 6.033490 6.311887 7.984205 7.458014 3.687580 1.807301 1.807185 0.000000 9.399215 3.481351 0.998597 2.337433 5.633706 6.024547 5.255059 6.843769 4.373792 3.779387 3.246446 7.417377 6.159084 8.042252 7.439043 7.514667 1.966122 10.309220 6.772993 7.671010 4.527404 8.150002 5.932755 7.749670 6.908241 8.405885 8.271831 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H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13227 0.85939 0.94331 0.89002 0.97760 1.17275 1.30335 0.14597 0.35876 0.47263 1.13243 0.85923 0.97189 0.83920 1.32945 1.09141 0.99170 0.41136 0.21046 0.34459 1.13234 0.85934 0.95575 0.88237 1.07773 1.12506 1.25579 0.27822 0.31970 0.50472 1.13243 0.85927 0.96811 0.83719 1.17843 1.19040 1.04745 0.31410 0.35407 0.38190 1.15917 0.83105 0.82097 0.73522 0.97644 0.96753 1.13731 0.05816 0.09033 0.40323 1.17435 0.81381 0.76295 0.32708 0.89461 0.88328 0.81069 -0.10266 -0.12479 0.19303 1.17425 0.81376 0.74781 0.46697 0.92862 0.89988 0.81818 -0.06567 -0.16011 0.24057 1.17433 0.81426 0.73490 0.64907 0.95673 0.75184 0.91998 0.19372 0.06554 0.11112 1.17440 0.81390 0.76265 0.52683 0.84443 0.98312 0.75427 0.13360 0.12188 0.19691 1.17441 0.81368 0.78095 0.28796 0.92828 0.88615 0.73902 0.04263 0.08818 0.16910 1.17420 0.81387 0.74220 0.46549 0.89435 0.91547 0.85534 -0.03997 -0.14283 0.26070 1.17421 0.81401 0.74131 0.54598 0.90644 0.93587 0.83087 0.10152 0.18279 0.26614 1.17437 0.81394 0.75272 0.58405 0.92491 0.96192 0.73012 0.05453 0.16993 0.20599 1.17444 0.81387 0.77953 0.31469 0.78845 0.95555 0.80271 -0.06621 -0.08092 0.19019 1.17420 0.81438 0.72655 0.67527 0.93752 0.92026 0.87197 0.23491 0.19918 0.11980 1.17426 0.81406 0.74391 0.53812 0.94369 0.90813 0.81260 0.09627 0.08158 0.27668 1.17451 0.81382 0.80440 0.19014 0.93790 0.80760 0.75100 0.16097 0.08609 0.16898 1.17433 0.81427 0.75194 0.68406 0.80657 0.87097 0.97324 0.13274 0.14695 0.18203 0.50986 0.25664 0.51089 0.25825 0.50309 0.21575 0.51432 0.22208 0.50712 0.21258 0.51093 0.24165 0.51154 0.24669 0.51086 0.26020 0.51824 0.22754 0.51640 0.25537 0.51634 0.25516 0.51357 0.23950 0.47194 0.15292 6.0127 3.5563 0.0584 6.9859 -95.4467 -97.7029 -105.5506 -7.0224 -0.4457 0.7809 4.1200 1.8639 -5.9839 -7.0224 -0.4457 0.7809 99.8109 42.2590 -8.3496 17.7412 -87.0589 -14.3312 -10.0427 -2.0691 1.9971 3.8517 -4023.7240 -1741.1493 -192.8930 146.5724 58.4771 -58.3591 9.8455 36.9845 -2.2860 -1025.2246 -817.4376 -334.9439 -1.0735 4.8851 2.4786 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 0 234.14339999999987 AuxInfo=1/0/N:15,18,8,16,13,12,9,14,7,11,6,10,17,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:31OO1OO1NC3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s2s7;s9s10;s6;s7;s1s12;s8;s13s14;s3s4s11;s1;s8;s8;s9;s12;s13;s15;s15;s15;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462547 0.000000 8.644146 2.789384 0.000000 8.748912 4.363414 2.311755 0.000000 4.839097 4.197606 4.867476 4.135381 0.000000 3.679012 3.721483 5.207047 5.070414 1.420697 0.000000 4.235269 2.410213 4.422263 4.920235 2.449364 1.432050 0.000000 5.096042 5.685810 6.119962 4.942258 1.489614 2.537812 3.831504 0.000000 6.063295 3.678418 3.656502 2.770330 1.371050 2.414499 2.780788 2.463779 0.000000 5.733896 1.273240 2.942123 3.798562 2.925315 2.577530 1.498799 4.412971 2.486343 0.000000 6.487118 2.449646 2.423010 2.432287 2.455040 2.880603 2.492775 3.787402 1.394285 1.477919 0.000000 2.366814 4.879844 6.606016 6.441828 2.472812 1.415241 2.469646 2.933909 3.715543 3.863825 4.295832 0.000000 3.744801 2.827597 5.376981 6.223426 3.734830 2.444877 1.415902 4.982466 4.196372 2.506249 3.797243 2.817369 0.000000 1.399009 5.076384 7.255785 7.467361 3.754834 2.445317 2.839559 4.344815 4.859643 4.337360 5.147956 1.410933 2.430547 0.000000 5.309701 6.424432 6.869564 5.665472 2.528037 3.302688 4.560759 1.542219 3.388015 5.194213 4.622376 3.435469 5.592902 4.738511 0.000000 2.497259 4.230073 6.735755 7.385288 4.262323 2.841976 2.466911 5.213523 5.066603 3.815517 4.959677 2.463228 1.402531 1.422849 5.692285 0.000000 7.970148 3.100665 1.390970 1.266107 3.727136 4.350485 3.916989 4.852282 2.412506 2.640497 1.483041 5.763818 5.128832 6.627814 5.627443 6.371378 0.000000 1.467773 7.120650 9.548766 9.911986 6.168415 4.898859 5.148346 6.540655 7.313252 6.606767 7.560859 3.716133 4.293768 2.455431 6.731210 2.892826 9.030462 0.000000 6.136025 6.083178 6.044168 4.522200 2.098792 3.389739 4.532066 1.103383 2.524015 4.828800 3.909194 3.958950 5.790244 5.362569 2.181433 6.156634 4.694049 7.577799 0.000000 4.566396 6.163712 6.868642 5.813798 2.118229 2.719337 4.100141 1.103875 3.270410 4.916685 4.499174 2.672038 5.062089 4.017353 2.196339 5.057024 5.653624 6.018888 1.771504 0.000000 6.941877 4.578451 3.924524 2.355577 2.104184 3.388957 3.875665 2.602601 1.095186 3.472292 2.140861 4.575074 5.290969 5.816488 3.445373 6.127658 2.541979 8.253150 2.213423 3.511947 0.000000 2.517719 5.871654 7.361782 6.894062 2.761669 2.206285 3.476790 2.623502 4.124214 4.777349 4.970128 1.091824 3.908128 2.145035 2.963204 3.432152 6.382967 3.983452 3.664753 2.111462 4.793671 0.000000 4.667692 2.432363 5.197118 6.433857 4.588701 3.419877 2.141834 5.931490 4.800810 2.642612 4.099271 3.912018 1.095293 3.437994 6.551237 2.183086 5.239016 4.984135 6.665853 6.077129 5.883547 5.003131 0.000000 4.509925 6.358451 7.203151 6.306952 2.817627 3.103625 4.330100 2.203614 3.860752 5.190280 4.918032 2.918771 5.140852 4.049397 1.103049 5.053412 6.076261 5.876771 3.109516 2.578329 4.176110 2.447420 6.127214 0.000000 6.115482 6.300143 6.429681 5.135406 2.807844 3.721962 4.762058 2.191943 3.253888 5.124635 4.393440 4.147504 5.884367 5.409382 1.103901 6.179610 5.198641 7.489468 2.525475 3.111954 3.152212 3.880434 6.737563 1.786890 0.000000 5.847273 7.496193 7.833121 6.440058 3.471322 4.269000 5.592302 2.179745 4.310259 6.252011 5.614647 4.208588 6.588128 5.484479 1.104793 6.570150 6.541453 7.276323 2.519212 2.519473 4.193498 3.506109 7.579573 1.788011 1.788630 0.000000 2.791695 4.863956 7.521320 8.357323 5.355292 3.935072 3.450737 6.284119 6.129565 4.673173 5.925062 3.458800 2.166937 2.199029 6.709563 1.093149 7.289570 2.592905 7.238014 6.075783 7.200233 4.335339 2.519343 6.000838 7.202702 7.558604 0.000000 2.134422 6.996589 9.507145 10.019113 6.450174 5.133160 5.202080 6.939239 7.512225 6.596396 7.640679 4.088716 4.221288 2.780460 6.985463 2.879020 9.081956 1.106608 8.008682 6.569909 8.487585 4.485145 4.781739 6.053304 7.622627 7.608711 2.387030 0.000000 2.134068 7.002076 9.511374 10.018441 6.444800 5.132233 5.203744 6.941963 7.509838 6.599589 7.641814 4.087934 4.224026 2.780220 7.345927 2.881013 9.083267 1.106539 7.919667 6.378129 8.483837 4.485158 4.785674 6.586057 8.107182 7.931959 2.390662 1.810745 0.000000 2.048450 8.177921 10.542985 10.776013 6.885954 5.713108 6.123331 7.058668 8.108296 7.604012 8.475025 4.414696 5.357316 3.327146 7.150830 3.963744 9.954887 1.099480 8.090443 6.442034 8.989424 4.437326 6.078841 6.274492 7.979894 7.553983 3.686999 1.804486 1.804402 0.000000 9.608367 3.755585 0.997377 2.343528 5.642072 6.113446 5.400248 6.791116 4.349736 3.930769 3.260652 7.523241 6.374349 8.225599 7.514590 7.731490 1.939645 10.536581 6.588339 7.582443 4.404203 8.230750 6.177613 7.933496 6.994170 8.426558 8.517788 10.497787 10.501636 11.523535 0.000000 0.7304392 0.2556952 0.1932250 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8024 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -857.380892192028 -856.825837658873 0.555054533155 -857.369395035152 -0.543557376278 -857.697103125052 -0.327708089900 -857.699797125956 -0.002694000905 -857.753273190166 -0.053476064209 -857.755475005295 -0.002201815129 -857.755823640625 -0.000348635330 -857.755852361118 -0.000028720493 -857.755857267580 -0.000004906462 -857.755730595673 0.000126671907 -857.755730634804 -0.000000039131 -857.755730802454 -0.000000167650 -857.755730903973 -0.000000101520 -857.755730946433 -0.000000042460 -857.755730947763 -0.000000001330 -857.755730947875 -0.000000000112 -857.755730947918 -0.000000000043 -857.755730947871 0.000000000047 -857.755730948 19 8.545961386364e+02 -4.579455949169e+03 1.579649076164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36557368e+00 1.39915889e+00 2.29944315e-02 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 8 8 8 8 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 0.011348213 0.007905809 0.000826465 -0.015819351 -0.082132728 -0.010516816 -0.005790226 -0.029814201 -0.003741749 -0.040278816 0.055894313 0.007498305 -0.004927401 0.004812053 0.001516801 -0.008211866 0.015462818 0.003537198 -0.001879813 -0.006491414 -0.000968924 0.001878481 -0.002880640 0.010767687 0.010488437 0.015216179 0.003972791 0.020783362 0.068585181 0.009064474 -0.001905183 -0.010111563 -0.002071334 -0.006102213 -0.002639911 -0.000246512 -0.007229680 -0.007742657 -0.001037371 -0.004630365 0.009464739 0.001150858 0.002914643 0.004511049 -0.008636336 0.005266234 -0.001931784 -0.000205023 0.020286323 -0.027145612 -0.003909281 0.005033955 0.012237800 0.001589240 0.002879968 -0.005389076 -0.003748317 -0.008028675 -0.000761846 -0.003352453 0.005106678 -0.005668380 -0.000406418 0.003325261 0.001026418 -0.000461431 -0.001651606 0.003089841 0.000451466 0.002766040 -0.002333864 -0.000184523 -0.004805498 -0.000934090 -0.000042857 0.001298796 0.004787162 0.001829707 0.004376301 -0.004005453 -0.000651039 0.002321459 -0.006058221 -0.005704199 0.002515585 -0.007256209 0.003789164 0.005558679 -0.005902380 -0.000900925 0.003112278 0.006206668 0.000791354 0.082132728 0.015235616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.772240191084 -857.772247531926 -0.000007340842 -857.772247510381 0.000000021545 -857.772247548872 -0.000000038491 -857.772247555805 -0.000000006933 -857.772247558653 -0.000000002848 -857.772247558753 -0.000000000101 -857.772247558781 -0.000000000027 -857.772247559 8 8.537737329663e+02 -4.548677705794e+03 1.564644945425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810862 -18.794077 -18.746941 -18.720696 -14.083689 -10.026312 -9.986904 -9.976642 -9.974051 -9.970660 -9.968933 -9.964990 -9.924673 -9.923476 -9.921662 -9.921513 -9.918887 -9.914128 -1.002368 -0.986889 -0.929615 -0.917883 -0.914080 -0.794623 -0.754738 -0.718276 -0.707225 -0.693849 -0.654863 -0.618430 -0.609061 -0.586286 -0.555784 -0.545093 -0.508872 -0.490556 -0.479865 -0.460027 -0.435869 -0.431749 -0.428347 -0.426260 -0.421546 -0.405116 -0.394640 -0.389402 -0.386190 -0.385604 -0.366126 -0.363301 -0.355645 -0.346545 -0.338407 -0.335835 -0.322764 -0.318986 -0.318084 -0.295925 -0.286477 -0.259255 -0.246952 -0.221583 -0.211996 -0.200180 -0.179962 -0.087687 -0.073460 -0.036532 -0.011859 0.027781 0.050821 0.057274 0.062570 0.068740 0.078861 0.083187 0.094760 0.103737 0.112842 0.124815 0.133687 0.136626 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22.525419 22.551353 22.589084 22.597459 22.646650 22.693952 22.719072 22.724441 22.781062 31.503323 41.485866 41.542862 41.561078 41.587004 29.116393 29.115595 29.117521 29.117281 22.045239 15.956854 15.956342 15.954675 15.955183 15.953406 15.958528 15.958248 15.952616 15.952687 15.954053 15.951981 15.953840 15.956899 2.495177 2.540789 1.938893 2.698956 2.661785 1.590623 1.591344 1.655434 1.679966 1.655157 1.646529 1.670423 1.470416 1.700414 1.786138 1.478862 1.705121 1.402083 1.378466 1.510333 1.461742 1.464268 1.250724 1.206939 1.404560 1.654332 1.785658 1.531754 1.456221 1.494402 1.222934 1.281294 1.578712 1.679600 1.240367 1.286379 2.122266 1.499139 2.292043 2.058639 1.581959 2.172457 1.528840 2.460203 1.724123 1.848939 2.414123 1.676205 1.895304 1.733271 2.020030 1.948989 1.684515 1.687054 1.479741 1.530458 1.171652 1.201053 1.377670 1.563673 1.221482 1.978925 1.636169 1.102288 1.583842 1.398769 1.178256 2.357295 1.492755 1.851295 1.491979 1.584754 1.789219 1.509008 1.317119 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105.852974 105.841444 105.841380 105.843431 8.537737329663D+02 PT1905.800S 2017-09-19T10:42:29.000+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 O O O O 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 -0.256045 -0.181710 -0.391005 -0.263344 -0.179405 0.367644 0.135718 -0.371484 -0.311993 0.089642 0.061177 -0.499139 -0.372494 0.327703 -0.674033 -0.389297 0.104591 -0.537093 0.233508 0.230858 0.281160 0.263598 0.280300 0.247421 0.241768 0.228940 0.254218 0.228222 0.228505 0.246929 0.375142 0.00000 -10.02631 -9.98690 -9.97664 -9.97405 -9.97066 -9.96893 -9.96499 -9.92467 -9.92348 -9.92166 -9.92151 -9.91889 -9.91413 -1.00237 -0.98689 -0.92962 -0.91788 -0.91408 -0.79462 -0.75474 -0.71828 -0.70723 -0.69385 -0.65486 -0.61843 -0.60906 -0.58629 -0.55578 -0.54509 -0.50887 -0.49056 -0.47986 -0.46003 -0.43587 -0.43175 -0.42835 -0.42626 -0.42155 -0.40512 -0.39464 -0.38940 -0.38619 -0.38560 -0.36613 -0.36330 -0.35564 -0.34654 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81086 -18.79408 -18.74694 -18.72070 -14.08369 -10.02631 -9.98690 -9.97664 -9.97405 -9.97066 -9.96893 -9.96499 -9.92467 -9.92348 -9.92166 -9.92151 -9.91889 -9.91413 -1.00237 -0.98689 -0.92962 -0.91788 -0.91408 -0.79462 -0.75474 -0.71828 -0.70723 -0.69385 -0.65486 -0.61843 -0.60906 -0.58629 -0.55578 -0.54509 -0.50887 -0.49056 -0.47986 -0.46003 -0.43587 -0.43175 -0.42835 -0.42626 -0.42155 -0.40512 -0.39464 -0.38940 -0.38619 -0.38560 -0.36613 -0.36330 -0.35564 -0.34654 -0.33841 -0.33584 -0.32276 -0.31899 -0.31808 -0.29593 -0.28648 -0.25925 -0.24695 -0.22158 -0.21200 -0.20018 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13233 0.85936 0.94516 0.90138 0.96425 1.16150 1.30440 0.16067 0.35988 0.47668 1.13253 0.85915 0.97513 0.86514 1.32571 1.04700 0.99325 0.43925 0.23005 0.36257 1.13241 0.85928 0.96041 0.89521 1.05372 1.12256 1.25844 0.25484 0.34235 0.50360 1.13252 0.85920 0.97162 0.85992 1.19375 1.13774 1.04693 0.35687 0.33802 0.39537 1.15916 0.83103 0.82365 0.72383 0.98399 0.97427 1.12989 0.04859 0.08665 0.39793 1.17436 0.81384 0.76106 0.34896 0.88804 0.88035 0.81186 -0.10373 -0.11758 0.19601 1.17429 0.81380 0.74739 0.47973 0.92114 0.89374 0.81125 -0.07374 -0.16462 0.24239 1.17432 0.81425 0.73640 0.64418 0.96667 0.74704 0.92071 0.18539 0.06382 0.11736 1.17440 0.81390 0.76498 0.52181 0.85229 0.98179 0.74781 0.13936 0.13191 0.19629 1.17451 0.81373 0.77775 0.34215 0.91227 0.86791 0.72615 0.05267 0.07168 0.18178 1.17425 0.81392 0.74085 0.48539 0.88311 0.90323 0.85214 -0.06642 -0.15688 0.26283 1.17423 0.81404 0.74106 0.55159 0.89981 0.93493 0.82735 0.09217 0.17519 0.26973 1.17439 0.81394 0.75322 0.59222 0.91742 0.96367 0.72684 0.05959 0.17284 0.20693 1.17448 0.81390 0.77666 0.34336 0.77949 0.94549 0.79858 -0.06298 -0.08587 0.19394 1.17423 0.81439 0.72543 0.68671 0.93388 0.91329 0.86798 0.22680 0.19433 0.12585 1.17430 0.81408 0.74422 0.55160 0.93661 0.90255 0.80357 0.09988 0.07250 0.27755 1.17461 0.81385 0.80257 0.24981 0.91814 0.79453 0.73365 0.15460 0.07710 0.17835 1.17435 0.81431 0.74890 0.68997 0.81064 0.85822 0.96572 0.13766 0.14870 0.18643 0.51444 0.25362 0.51480 0.24848 0.50677 0.20683 0.51236 0.22134 0.50728 0.20750 0.50991 0.24360 0.50880 0.25379 0.50794 0.26457 0.51450 0.23601 0.51143 0.26172 0.51141 0.26139 0.51260 0.23889 0.47494 0.14961 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 O O O O 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 -0.265603 -0.229791 -0.382818 -0.291928 -0.158998 0.346835 0.154616 -0.370142 -0.324547 0.079403 0.107572 -0.480093 -0.381072 0.322955 -0.662889 -0.376864 0.102783 -0.534892 0.231939 0.236728 0.286405 0.266303 0.285221 0.246491 0.237400 0.227487 0.249483 0.226848 0.227207 0.248512 0.375451 0.00000 2.36790868e+00 1.58597481e+00 4.86120407e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0186 4.0311 0.1236 7.2449 -93.8341 -100.3878 -106.2270 -8.7233 -0.6156 0.4628 6.3155 -0.2381 -6.0774 -8.7233 -0.6156 0.4628 96.0734 52.7062 -7.5402 26.8064 -87.4743 -14.6015 -9.2052 -1.1853 2.6019 5.4404 -3989.1125 -1780.5837 -192.8164 110.8142 65.7723 -88.2063 9.7352 53.6400 -0.1627 -1088.3927 -847.9614 -340.2613 -7.4649 8.5376 -0.3557 0 -857.7722476 9.912E-9 1.121E-5 4.6954289,-0.1770459,-4.518383,-6.4855625,-0.4576486,0.3440959 C01 [X(C13H13N1O4)] 2.3679087 1.5859748 0.048612 @ -0.000002122 -0.000005076 -0.000007114 0.000002683 -0.000007644 -0.000020185 0.000022506 0.000005764 -0.000008155 -0.000029572 0.000024595 0.000000807 -0.000004229 0.000006601 -0.000003688 0.000001414 0.000001860 0.000016264 -0.000010799 0.000022047 -0.000011217 -0.000013746 -0.000003716 -0.000015886 -0.000003696 -0.000021526 -0.000003345 -0.000002910 0.000012356 0.000046780 0.000020040 0.000008136 -0.000018599 -0.000003686 -0.000023708 0.000004446 0.000001453 -0.000009524 0.000001547 0.000014713 -0.000001281 -0.000015412 -0.000004913 0.000008126 -0.000007034 -0.000001786 0.000010315 0.000009118 0.000024642 -0.000017512 0.000013958 -0.000003658 0.000009674 0.000013812 -0.000001304 -0.000002793 -0.000000762 -0.000003315 0.000005980 0.000008317 -0.000007108 0.000002196 0.000003178 0.000004298 -0.000009293 -0.000008182 0.000007536 0.000003037 0.000000485 0.000000969 -0.000003428 0.000003292 0.000001516 0.000000361 -0.000001097 -0.000002202 -0.000003387 -0.000004811 0.000011691 -0.000000717 0.000001341 -0.000008401 -0.000002792 -0.000001033 -0.000000378 -0.000003760 -0.000000661 0.000004601 0.000000417 0.000001880 -0.000014237 -0.000005309 0.000001956 234.14339999999987 AuxInfo=1/0/N:15,18,8,16,13,12,9,14,7,11,6,10,17,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:31OO1OO1NC3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s2s7;s9s10;s6;s7;s1s12;s8;s13s14;s3s4s11;s1;s8;s8;s9;s12;s13;s15;s15;s15;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000181535 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:15,18,8,16,13,12,9,14,7,11,6,10,17,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:31OO1OO1NC3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s2s7;s9s10;s6;s7;s1s12;s8;s13s14;s3s4s11;s1;s8;s8;s9;s12;s13;s15;s15;s15;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26422.inp" -scrdir="/scratch/" chk=000181535-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181535 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 16 16 16 16 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 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 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 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 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| 0.000059 0.000016 0.016687 0.004304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.865422e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.4867458468 206 484 206 65 65 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 31 31 31 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 0 234.14339999999987 AuxInfo=1/0/N:15,18,8,16,13,12,9,14,7,11,6,10,17,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:31OO1OO1NC3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s2s7;s9s10;s6;s7;s1s12;s8;s13s14;s3s4s11;s1;s8;s8;s9;s12;s13;s15;s15;s15;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462547 0.000000 8.644146 2.789383 0.000000 8.748913 4.363414 2.311755 0.000000 4.839097 4.197606 4.867476 4.135381 0.000000 3.679013 3.721482 5.207047 5.070415 1.420698 0.000000 4.235270 2.410213 4.422262 4.920235 2.449364 1.432049 0.000000 5.096043 5.685810 6.119962 4.942258 1.489614 2.537813 3.831504 0.000000 6.063296 3.678418 3.656501 2.770330 1.371050 2.414499 2.780789 2.463779 0.000000 5.733896 1.273240 2.942123 3.798562 2.925315 2.577529 1.498799 4.412971 2.486343 0.000000 6.487119 2.449646 2.423009 2.432287 2.455040 2.880603 2.492775 3.787403 1.394285 1.477919 0.000000 2.366815 4.879844 6.606016 6.441828 2.472812 1.415241 2.469646 2.933909 3.715543 3.863826 4.295832 0.000000 3.744801 2.827597 5.376981 6.223427 3.734830 2.444876 1.415902 4.982467 4.196372 2.506249 3.797243 2.817370 0.000000 1.399010 5.076384 7.255785 7.467361 3.754834 2.445317 2.839560 4.344815 4.859644 4.337360 5.147956 1.410934 2.430547 0.000000 5.309702 6.424432 6.869564 5.665472 2.528036 3.302688 4.560759 1.542220 3.388015 5.194213 4.622376 3.435469 5.592902 4.738511 0.000000 2.497259 4.230073 6.735755 7.385289 4.262324 2.841975 2.466911 5.213524 5.066604 3.815517 4.959677 2.463229 1.402531 1.422849 5.692285 0.000000 7.970148 3.100665 1.390970 1.266107 3.727136 4.350485 3.916989 4.852282 2.412506 2.640497 1.483041 5.763818 5.128832 6.627814 5.627443 6.371378 0.000000 1.467773 7.120651 9.548767 9.911986 6.168415 4.898859 5.148346 6.540655 7.313253 6.606768 7.560860 3.716134 4.293768 2.455431 6.731211 2.892826 9.030462 0.000000 6.136025 6.083177 6.044167 4.522200 2.098791 3.389738 4.532065 1.103383 2.524014 4.828799 3.909193 3.958949 5.790244 5.362569 2.181432 6.156633 4.694049 7.577798 0.000000 4.566397 6.163711 6.868642 5.813798 2.118229 2.719338 4.100141 1.103874 3.270410 4.916685 4.499174 2.672038 5.062089 4.017353 2.196339 5.057024 5.653624 6.018888 1.771504 0.000000 6.941877 4.578450 3.924524 2.355577 2.104184 3.388957 3.875665 2.602601 1.095185 3.472292 2.140861 4.575073 5.290969 5.816488 3.445373 6.127658 2.541979 8.253149 2.213422 3.511946 0.000000 2.517719 5.871654 7.361782 6.894062 2.761669 2.206285 3.476790 2.623502 4.124214 4.777349 4.970128 1.091823 3.908128 2.145035 2.963204 3.432152 6.382967 3.983452 3.664752 2.111462 4.793670 0.000000 4.667692 2.432363 5.197119 6.433858 4.588701 3.419877 2.141834 5.931491 4.800811 2.642612 4.099271 3.912018 1.095293 3.437994 6.551237 2.183086 5.239017 4.984135 6.665852 6.077129 5.883547 5.003131 0.000000 4.509925 6.358451 7.203151 6.306952 2.817627 3.103625 4.330100 2.203615 3.860752 5.190280 4.918032 2.918771 5.140853 4.049397 1.103049 5.053412 6.076262 5.876771 3.109516 2.578329 4.176110 2.447420 6.127214 0.000000 6.115483 6.300143 6.429681 5.135407 2.807843 3.721962 4.762058 2.191943 3.253887 5.124635 4.393441 4.147503 5.884367 5.409382 1.103900 6.179610 5.198641 7.489468 2.525475 3.111954 3.152211 3.880434 6.737563 1.786890 0.000000 5.847273 7.496193 7.833121 6.440058 3.471321 4.269001 5.592302 2.179745 4.310259 6.252011 5.614647 4.208587 6.588128 5.484479 1.104793 6.570150 6.541454 7.276323 2.519213 2.519473 4.193497 3.506109 7.579573 1.788010 1.788630 0.000000 2.791695 4.863956 7.521320 8.357323 5.355292 3.935071 3.450737 6.284119 6.129565 4.673173 5.925062 3.458800 2.166937 2.199029 6.709563 1.093149 7.289570 2.592905 7.238013 6.075782 7.200232 4.335338 2.519342 6.000837 7.202702 7.558604 0.000000 2.134422 6.996590 9.507145 10.019114 6.450175 5.133160 5.202081 6.939240 7.512226 6.596397 7.640680 4.088717 4.221288 2.780461 6.985464 2.879021 9.081956 1.106608 8.008682 6.569909 8.487585 4.485145 4.781739 6.053304 7.622627 7.608711 2.387030 0.000000 2.134067 7.002076 9.511374 10.018441 6.444801 5.132233 5.203744 6.941963 7.509839 6.599589 7.641815 4.087934 4.224026 2.780220 7.345927 2.881013 9.083266 1.106539 7.919666 6.378129 8.483837 4.485158 4.785674 6.586057 8.107182 7.931959 2.390662 1.810745 0.000000 2.048449 8.177922 10.542985 10.776013 6.885954 5.713108 6.123331 7.058669 8.108297 7.604012 8.475026 4.414697 5.357316 3.327146 7.150830 3.963745 9.954888 1.099480 8.090442 6.442034 8.989423 4.437326 6.078841 6.274492 7.979894 7.553983 3.686999 1.804486 1.804402 0.000000 9.608368 3.755585 0.997377 2.343528 5.642072 6.113445 5.400247 6.791117 4.349736 3.930769 3.260652 7.523241 6.374349 8.225599 7.514589 7.731490 1.939645 10.536581 6.588338 7.582443 4.404203 8.230749 6.177613 7.933496 6.994170 8.426558 8.517787 10.497787 10.501636 11.523535 0.000000 C13H13NO4 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 0 234.14339999999987 AuxInfo=1/0/N:15,18,8,16,13,12,9,14,7,11,6,10,17,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:31OO1OO1NC3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s2s7;s9s10;s6;s7;s1s12;s8;s13s14;s3s4s11;s1;s8;s8;s9;s12;s13;s15;s15;s15;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7304392 0.2556952 0.1932250 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= 9045 NPrTT= 46777 LenC2= 8024 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -857.400596112613 -856.737977209689 0.662618902925 -857.366838764664 -0.628861554976 -855.554243379536 1.812595385129 -857.718668936173 -2.164425556637 -857.708813933073 0.009855003100 -857.763388412533 -0.054574479460 -857.771602881874 -0.008214469341 -857.772073808440 -0.000470926566 -857.772143175300 -0.000069366860 -857.772148630600 -0.000005455300 -857.772239462126 -0.000090831526 -857.772238627164 0.000000834962 -857.772239779002 -0.000001151838 -857.772239812132 -0.000000033130 -857.772239870356 -0.000000058224 -857.772239876799 -0.000000006443 -857.772239877320 -0.000000000521 -857.772239877311 0.000000000009 -857.772239877319 -0.000000000008 -857.772239877 20 8.537737794355e+02 -4.548677685870e+03 1.564644920710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 6.64D+02 1.58D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 2.49D+02 2.43D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 8.15D-01 9.56D-02. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 5.66D-04 2.37D-03. 72 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 1.03D-07 3.14D-05. 15 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 7.97D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.60D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.757 -3.011 180.339 0.218 -7.821 79.712 481.602 -36.183 412.714 5.387 -35.614 124.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2037.600S 2017-09-19T10:51:11.000+02:00 -18.81086 -18.79408 -18.74694 -18.72070 -14.08369 -10.02631 -9.98690 -9.97664 -9.97405 -9.97066 -9.96893 -9.96499 -9.92468 -9.92347 -9.92166 -9.92151 -9.91888 -9.91413 -1.00237 -0.98689 -0.92962 -0.91788 -0.91408 -0.79462 -0.75474 -0.71828 -0.70722 -0.69385 -0.65486 -0.61843 -0.60906 -0.58629 -0.55578 -0.54509 -0.50887 -0.49056 -0.47986 -0.46003 -0.43587 -0.43175 -0.42835 -0.42626 -0.42155 -0.40512 -0.39464 -0.38940 -0.38619 -0.38560 -0.36612 -0.36330 -0.35564 -0.34654 -0.33841 -0.33583 -0.32276 -0.31899 -0.31808 -0.29592 -0.28648 -0.25925 -0.24695 -0.22158 -0.21200 -0.20018 -0.17996 -0.08769 -0.07346 -0.03653 -0.01186 0.02778 0.05082 0.05727 0.06257 0.06874 0.07886 0.08319 0.09476 0.10374 0.11284 0.12481 0.13369 0.13662 0.14675 0.15104 0.15612 0.16428 0.16931 0.17179 0.17603 0.18766 0.19243 0.19996 0.21607 0.21759 0.22332 0.22665 0.23406 0.23930 0.25869 0.26016 0.27236 0.27569 0.28278 0.28700 0.28962 0.30054 0.30917 0.31486 0.32782 0.33297 0.34051 0.34691 0.35127 0.35555 0.36836 0.37309 0.37550 0.38220 0.39111 0.39956 0.40791 0.42020 0.42371 0.43074 0.43694 0.45134 0.45931 0.47461 0.49265 0.50410 0.51707 0.53204 0.55123 0.55325 0.55776 0.58334 0.61144 0.61660 0.63468 0.64430 0.66254 0.67252 0.68317 0.70109 0.71373 0.72928 0.75449 0.77334 0.78636 0.80051 0.82568 0.83330 0.84484 0.85396 0.86239 0.87101 0.88471 0.91286 0.94119 0.96151 0.96697 0.98895 0.99517 1.01317 1.03361 1.04106 1.05869 1.06904 1.07419 1.07637 1.09359 1.10877 1.11383 1.13082 1.14846 1.17763 1.19930 1.22187 1.25980 1.29691 1.35795 1.36462 1.45654 1.52169 1.61328 1.72262 1.75357 1.78180 22.25304 22.44328 22.49375 22.49910 22.52542 22.55135 22.58909 22.59746 22.64665 22.69395 22.71907 22.72444 22.78106 31.50332 41.48586 41.54286 41.56108 41.58700 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 O O O O 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 -0.265595 -0.229786 -0.382809 -0.291927 -0.158979 0.346842 0.154590 -0.370119 -0.324558 0.079407 0.107558 -0.480091 -0.381070 0.322907 -0.662901 -0.376813 0.102786 -0.534907 0.231935 0.236724 0.286407 0.266301 0.285222 0.246492 0.237400 0.227488 0.249472 0.226851 0.227211 0.248513 0.375450 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 O O O O N C C C C C C C C C C C C C -0.265595 -0.229786 -0.007359 -0.291927 -0.158979 0.346842 0.154590 0.098540 -0.038151 0.079407 0.107558 -0.213790 -0.095848 0.322907 0.048479 -0.127341 0.102786 0.167668 0.00000 -2.38872596e+00 1.55222189e+00 -9.57403105e-02 2.63757476e+02 -3.01130769e+00 1.80338514e+02 2.17928196e-01 -7.82123164e+00 7.97116809e+01 -6.0248 -0.0004 0.0005 0.0008 6.9362 9.9880 32.6351 40.5187 76.0206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6196 40.4924 76.0197 90.4042 93.2283 116.5395 138.3055 192.0450 204.8884 216.7429 222.1817 248.9333 272.9910 305.2318 317.6440 341.5727 370.1352 392.1964 427.5056 431.5209 482.5538 518.1787 528.8224 554.2807 597.8488 607.0100 630.0228 640.3735 677.8097 706.6662 732.9747 759.7116 792.4099 801.3956 835.9291 838.0175 860.2058 903.7740 948.8674 960.6406 991.6320 1006.7656 1033.3009 1058.3305 1088.4040 1111.1921 1112.7676 1134.0898 1144.0725 1171.7964 1186.3488 1240.8534 1251.3371 1265.0283 1276.9349 1335.1359 1352.0154 1374.3530 1382.9541 1399.2281 1406.5776 1436.2317 1464.3035 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