Gaussian 09 GINC-KIMIK2068 CBGUSER 000230393 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.12359999999984 0 1 AuxInfo=1/0/N:19,20,17,18,11,12,15,16,13,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1s5;s2s6;s3s7;s4s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22208.inp" -scrdir="/scratch/" chk=000230393.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230393 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 9 13 10 14 11 15 12 16 13 14 15 16 10 11 21 12 22 23 24 25 26 17 18 19 20 27 28 29 30 31 32 33 34 35 36 37 38 1.4609 1.3847 1.4609 1.3847 1.4546 1.3827 1.4546 1.3827 1.2103 1.2103 1.2107 1.2107 1.5419 1.5313 1.1212 1.5313 1.1212 1.1066 1.11 1.11 1.1066 1.4817 1.4817 1.4831 1.4831 1.1018 1.0999 1.1112 1.1112 1.1 1.1018 1.1106 1.1 1.1015 1.1015 1.1 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 10 11 12 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 23 4 4 4 10 10 25 1 1 5 2 2 6 3 3 7 4 4 8 13 13 13 27 27 28 14 14 14 30 30 31 15 15 15 33 33 34 16 16 16 36 36 37 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 15 16 10 11 21 11 21 21 9 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 17 17 6 18 18 7 19 19 8 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.3119 118.3114 118.2025 118.2021 103.74 107.2637 109.6127 114.7903 110.8124 110.2823 103.7445 107.2591 109.6128 114.7886 110.8127 110.2838 109.4518 103.7671 110.1428 111.1959 111.4122 110.6056 109.4551 110.1418 103.7649 111.4136 111.1946 110.6052 121.0454 108.7851 130.1487 121.0455 108.7858 130.1479 121.5258 108.7543 129.7022 121.5268 108.7548 129.7007 112.8182 111.6601 109.2625 108.6841 106.6071 107.5554 109.2624 111.6593 112.8187 107.5554 106.6079 108.6837 109.3837 111.5577 112.8375 107.4337 106.7997 108.5806 112.8381 111.5581 109.3833 108.5806 106.7998 107.4329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 14 14 14 10 10 15 15 15 11 11 16 16 16 12 12 1 1 1 11 11 11 21 21 21 1 1 1 10 10 10 21 21 21 2 2 2 9 9 9 22 22 22 1 1 1 5 5 5 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 11 21 5 17 9 12 22 6 18 9 23 24 7 19 10 25 26 8 20 2 12 22 2 12 22 2 12 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 130.404 -107.7255 12.0164 6.1245 -172.3764 -130.3816 107.7498 -11.9913 -6.1334 172.368 -118.3802 122.8482 4.4355 -5.2973 173.3128 118.3651 -4.4539 -122.8645 5.2933 -173.3163 179.9882 -63.3068 62.4296 63.2795 179.9846 -54.279 -62.456 54.249 179.9854 -73.7438 40.3136 164.1983 40.933 154.9904 -81.1249 166.9434 -78.9992 44.8855 73.7781 -164.1621 -40.2779 -40.9003 81.1595 -154.9563 -166.9109 -44.8511 79.0332 -25.4655 -148.2203 92.926 156.2149 33.46 -85.3937 -92.9646 148.1821 25.428 85.3557 -33.4976 -156.2517 -97.0713 144.211 21.655 81.3888 -37.3289 -159.8849 -21.6674 -144.2241 97.0591 159.8731 37.3163 -81.4004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10944 LenP2D= 35009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.08D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00321 0.00623 0.00674 0.00912 0.00976 0.00998 0.01002 0.01035 0.01209 0.01277 0.01694 0.01808 0.02167 0.02737 0.02851 0.02876 0.04010 0.04125 0.04206 0.04466 0.04952 0.05427 0.05755 0.05762 0.06244 0.06473 0.07368 0.07385 0.07389 0.07428 0.07793 0.07845 0.07850 0.07899 0.07899 0.09008 0.11164 0.11384 0.13711 0.13807 0.15158 0.15958 0.16000 0.16000 0.16000 0.16000 0.16004 0.16025 0.16065 0.16068 0.16415 0.16629 0.16841 0.17679 0.20892 0.21899 0.23376 0.24622 0.24962 0.24989 0.24991 0.25000 0.25002 0.25037 0.26033 0.26927 0.28008 0.28734 0.28969 0.31414 0.31475 0.31547 0.32392 0.32465 0.32519 0.32544 0.32601 0.32645 0.32943 0.32965 0.33323 0.33485 0.33502 0.33522 0.33539 0.33683 0.33691 0.33702 0.33753 0.34221 0.34265 0.34351 0.34376 0.36447 0.36910 0.37518 0.38020 0.45108 0.47691 0.48249 0.48642 0.52139 0.56577 0.88109 0.98794 0.99673 0.99893 RFO step: Lambda=-2.07597516D-07. 1 2 3 0.00143587 0.00000143 0.00000000 0.00000118 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.81789 2.66647 2.81790 2.66646 2.80850 2.65936 2.80851 2.65936 2.36557 2.36557 2.36727 2.36727 2.91174 2.88818 2.08981 2.88819 2.08981 2.08288 2.08603 2.08603 2.08288 2.84686 2.84686 2.84979 2.84979 2.07973 2.07937 2.09032 2.09032 2.07937 2.07973 2.09048 2.08005 2.07891 2.07892 2.08005 2.09048 2.04047 2.04049 2.04535 2.04534 1.83895 1.92534 1.89325 1.98636 1.93098 1.88715 1.83892 1.92535 1.89325 1.98639 1.93097 1.88714 1.92701 1.86475 1.90198 1.92086 1.92462 1.92370 1.92705 1.90197 1.86474 1.92463 1.92084 1.92369 2.14262 1.92664 2.21337 2.14262 1.92664 2.21338 2.14821 1.92903 2.20522 2.14823 1.92904 2.20523 1.94113 1.92052 1.87980 1.93490 1.89171 1.89410 1.87980 1.92052 1.94114 1.89410 1.89170 1.93490 1.88366 1.91848 1.94286 1.88910 1.89379 1.93427 1.94288 1.91849 1.88362 1.93426 1.89380 1.88910 2.28645 -1.84579 0.21821 0.06035 -3.04775 -2.28631 1.84590 -0.21810 -0.06047 3.04813 -2.15026 2.04433 -0.03392 -0.04516 3.05799 2.15050 0.03414 -2.04410 0.04566 -3.05832 -3.14134 -1.02979 1.09908 1.03032 -3.14132 -1.01245 -1.09855 1.01300 -3.14131 -1.19960 0.85477 2.98074 0.86293 2.91730 -1.23992 3.01584 -1.21296 0.91300 1.19977 -2.98056 -0.85460 -0.86275 1.24010 -2.91713 -3.01568 -0.91282 1.21313 -0.53778 -2.68881 1.53269 2.63899 0.48796 -1.57372 -1.53293 2.68857 0.53753 1.57401 -0.48768 -2.63872 -1.60725 2.61914 0.46915 1.49435 -0.56244 -2.71243 -0.46867 -2.61867 1.60773 2.71205 0.56205 -1.49473 0.00001 -0.00008 0.00000 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00006 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00011 0.00009 -0.00011 -0.00002 -0.00002 0.00004 0.00004 0.00008 -0.00006 0.00000 -0.00006 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 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0.00001 -0.00006 -0.00008 -0.00003 -0.00004 0.00000 0.00002 -0.00006 0.00008 -0.00010 0.00005 0.00003 0.00002 -0.00006 0.00005 -0.00009 0.00004 0.00013 -0.00007 -0.00005 0.00010 -0.00002 -0.00009 0.00009 -0.00004 -0.00006 -0.00003 0.00013 -0.00010 -0.00004 0.00012 -0.00010 -0.00005 0.00012 -0.00011 0.00004 0.00005 -0.00002 0.00002 0.00003 -0.00002 0.00014 0.00004 -0.00010 -0.00005 0.00006 -0.00010 -0.00010 0.00003 0.00013 -0.00010 0.00008 -0.00005 -0.00014 0.00008 0.00012 -0.00011 0.00011 -0.00006 0.00011 0.00007 -0.00011 -0.00006 0.00010 -0.00011 -0.00086 -0.00076 -0.00072 0.00027 0.00097 0.00079 0.00070 0.00067 -0.00008 -0.00123 -0.00002 -0.00017 0.00000 -0.00048 0.00118 -0.00025 -0.00024 -0.00008 -0.00010 -0.00091 -0.00016 -0.00008 -0.00006 -0.00023 -0.00015 -0.00014 -0.00027 -0.00020 -0.00018 0.00007 0.00013 0.00006 0.00014 0.00019 0.00013 0.00010 0.00016 0.00009 -0.00026 -0.00026 -0.00032 -0.00035 -0.00035 -0.00041 -0.00029 -0.00030 -0.00035 0.00211 0.00205 0.00221 0.00284 0.00278 0.00294 -0.00199 -0.00183 -0.00188 -0.00320 -0.00304 -0.00309 -0.00314 -0.00296 -0.00302 -0.00141 -0.00123 -0.00129 0.00255 0.00250 0.00266 0.00170 0.00166 0.00182 2.81793 2.66632 2.81793 2.66631 2.80854 2.65936 2.80854 2.65936 2.36559 2.36559 2.36722 2.36722 2.91178 2.88812 2.08983 2.88813 2.08983 2.08289 2.08606 2.08606 2.08289 2.84688 2.84688 2.84978 2.84978 2.07970 2.07940 2.09035 2.09035 2.07940 2.07970 2.09049 2.08010 2.07889 2.07889 2.08010 2.09049 2.04041 2.04040 2.04531 2.04531 1.83895 1.92536 1.89320 1.98643 1.93089 1.88720 1.83895 1.92537 1.89319 1.98644 1.93088 1.88719 1.92714 1.86468 1.90194 1.92096 1.92460 1.92360 1.92714 1.90194 1.86468 1.92460 1.92096 1.92360 2.14257 1.92677 2.21327 2.14257 1.92677 2.21328 2.14825 1.92907 2.20520 2.14825 1.92907 2.20520 1.94128 1.92055 1.87970 1.93485 1.89178 1.89400 1.87970 1.92055 1.94128 1.89400 1.89177 1.93485 1.88351 1.91856 1.94299 1.88899 1.89390 1.93420 1.94299 1.91856 1.88351 1.93420 1.89390 1.88899 2.28559 -1.84655 0.21749 0.06063 -3.04678 -2.28552 1.84660 -0.21743 -0.06055 3.04690 -2.15028 2.04416 -0.03392 -0.04564 3.05917 2.15026 0.03389 -2.04418 0.04556 -3.05923 -3.14150 -1.02987 1.09902 1.03008 -3.14147 -1.01258 -1.09882 1.01280 -3.14149 -1.19953 0.85490 2.98081 0.86306 2.91750 -1.23978 3.01595 -1.21281 0.91310 1.19951 -2.98082 -0.85493 -0.86310 1.23975 -2.91754 -3.01597 -0.91312 1.21278 -0.53567 -2.68676 1.53490 2.64183 0.49074 -1.57079 -1.53492 2.68674 0.53565 1.57081 -0.49072 -2.64181 -1.61039 2.61618 0.46613 1.49294 -0.56368 -2.71373 -0.46612 -2.61617 1.61040 2.71376 0.56371 -1.49291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000021 0.005513 0.001436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.265936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 9 13 10 14 11 15 12 16 13 14 15 16 10 11 21 12 22 23 24 25 26 17 18 19 20 27 28 29 30 31 32 33 34 35 36 37 38 1.4912 1.411 1.4912 1.411 1.4862 1.4073 1.4862 1.4073 1.2518 1.2518 1.2527 1.2527 1.5408 1.5284 1.1059 1.5284 1.1059 1.1022 1.1039 1.1039 1.1022 1.5065 1.5065 1.508 1.508 1.1005 1.1004 1.1062 1.1062 1.1004 1.1005 1.1062 1.1007 1.1001 1.1001 1.1007 1.1062 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 10 11 12 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 23 4 4 4 10 10 25 1 1 5 2 2 6 3 3 7 4 4 8 13 13 13 27 27 28 14 14 14 30 30 31 15 15 15 33 33 34 16 16 16 36 36 37 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 15 16 10 11 21 11 21 21 9 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 17 17 6 18 18 7 19 19 8 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.9103 116.9112 117.1899 117.1895 105.364 110.3139 108.4754 113.8098 110.6372 108.1259 105.3626 110.3146 108.4753 113.8118 110.6366 108.1254 110.4098 106.8421 108.9757 110.057 110.2726 110.2198 110.4117 108.975 106.8418 110.2732 110.0557 110.2195 122.7628 110.3886 126.817 122.7632 110.3886 126.8175 123.0836 110.5251 126.35 123.0843 110.5259 126.3503 111.2187 110.0374 107.7046 110.8617 108.387 108.5238 107.7047 110.0376 111.2192 108.524 108.3862 110.8614 107.9257 109.9208 111.3179 108.2374 108.5061 110.8254 111.3187 109.9216 107.9233 110.8252 108.5068 108.2375 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 13 9 9 14 14 14 10 10 15 15 15 11 11 16 16 16 12 12 1 1 1 11 11 11 21 21 21 1 1 1 10 10 10 21 21 21 2 2 2 9 9 9 22 22 22 1 1 1 5 5 5 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 9 9 9 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 10 11 21 5 17 9 12 22 6 18 9 23 24 7 19 10 25 26 8 20 2 12 22 2 12 22 2 12 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 131.0041 -105.7559 12.5027 3.4579 -174.6232 -130.996 105.7621 -12.4962 -3.4645 174.6452 -123.201 117.1315 -1.9435 -2.5877 175.2098 123.2149 1.9558 -117.1183 2.6161 -175.2287 -179.9853 -59.0024 62.9729 59.0327 -179.9843 -58.009 -62.9422 58.0407 -179.984 -68.7321 48.975 170.784 49.442 167.1491 -71.0419 172.7952 -69.4977 52.3113 68.7419 -170.7734 -48.9652 -49.4321 71.0526 -167.1392 -172.7855 -52.3008 69.5074 -30.8125 -154.0577 87.8166 151.2032 27.958 -90.1677 -87.8302 154.0436 30.7983 90.1841 -27.942 -151.1874 -92.0889 150.0656 26.8804 85.6198 -32.2257 -155.4109 -26.8528 -150.039 92.1164 155.3893 32.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.12359999999984 AuxInfo=1/0/N:19,20,17,18,11,12,15,16,13,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1s5;s2s6;s3s7;s4s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.613196 0.000000 2.958879 3.248662 0.000000 3.248588 2.959238 5.056085 0.000000 2.260684 4.806175 4.705608 3.509623 0.000000 4.805733 2.260691 3.509424 4.706204 6.584877 0.000000 4.883930 3.371079 2.264560 6.028664 6.240101 3.380767 0.000000 3.370901 4.884048 6.028376 2.264576 3.381031 6.240149 7.574870 0.000000 1.460924 2.362672 2.438061 2.832996 2.716007 3.935952 3.821535 3.908155 0.000000 2.362598 1.460925 2.833205 2.438123 3.936112 2.716014 3.908392 3.821365 1.541917 0.000000 2.409749 2.928941 1.454593 4.303870 3.576617 4.091936 2.716777 5.400512 1.531275 2.588885 0.000000 2.929111 2.409688 4.304147 1.454599 4.092301 3.576903 5.400738 2.716794 2.588867 1.531285 3.964428 0.000000 1.384696 4.653921 4.179312 3.515837 1.210275 6.104236 6.026155 3.069515 2.443465 3.502300 3.365330 3.685302 0.000000 4.653660 1.384703 3.515646 4.179906 6.104467 1.210274 3.069317 6.026328 3.502213 2.443466 3.684895 3.365483 5.839104 0.000000 4.255616 3.409916 1.382698 5.838012 5.934396 3.109890 1.210684 7.101644 3.477933 3.507811 2.434892 5.014190 5.499400 3.164200 0.000000 3.409719 4.255932 5.837777 1.382705 3.110075 5.934756 7.101800 1.210683 3.507549 3.477875 5.013873 2.434897 3.164318 5.499857 6.813351 0.000000 2.331104 5.815821 5.056537 4.465495 2.443874 6.959476 7.126267 3.260927 3.704695 4.493708 4.550069 4.459405 1.481661 6.897872 6.420214 3.836379 0.000000 5.815626 2.331117 4.465165 5.057206 6.959855 2.443862 3.260522 7.126611 4.493643 3.704693 4.458864 4.550170 6.897980 1.481658 3.836104 6.420854 8.090627 0.000000 5.031557 4.344360 2.330267 6.709547 6.984711 3.248700 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6.091887 7.568426 7.337603 5.447546 6.221694 6.689941 1.790686 1.811860 0.000000 5.187297 4.976430 7.219383 2.478720 4.250111 7.021916 8.013387 3.312632 4.790604 4.802280 6.076424 3.957818 4.856091 6.233512 8.051492 2.165812 5.800030 6.766068 9.202657 1.100115 3.958710 5.829968 6.455749 6.114181 4.417089 4.355015 6.688092 6.219739 5.444832 7.337734 7.568397 6.091844 9.050979 10.100769 9.468323 0.000000 5.381502 6.194655 7.943775 3.289216 4.236637 8.067535 9.145016 2.686202 5.484666 5.620681 6.880419 4.572546 4.720191 7.471307 8.975436 2.148712 5.225940 8.232316 10.017151 1.100717 4.780607 6.516789 7.102537 7.169976 4.598594 5.085099 6.205328 5.490497 4.653702 8.803102 9.026707 7.680802 9.878383 10.998383 10.100612 1.811860 0.000000 4.342639 5.320075 6.731912 2.903756 2.793374 7.420032 7.874015 2.945775 4.283064 4.812030 5.504508 4.216109 3.600837 6.705307 7.776869 2.127141 4.479933 7.405463 8.953364 1.106232 3.402530 5.794085 5.598728 5.746013 4.400606 4.978480 5.477729 4.691459 4.283754 7.786530 8.333483 6.879389 8.978481 9.879280 9.051458 1.790694 1.788147 0.000000 0.5177734 0.2254296 0.1814519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10847 LenP2D= 34491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.45D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.10733367342 -1067.98609676854 0.121236904877 -1068.40680607627 -0.420709307730 -1068.39633398339 0.010472092886 -1068.54807477715 -0.151740793768 -1068.60172722986 -0.053652452703 -1068.60204503076 -0.000317800905 -1068.60216892094 -0.000123890173 -1068.60217672514 -0.000007804203 -1068.60196719000 0.000209535138 -1068.60196760358 -0.000000413578 -1068.60196776646 -0.000000162879 -1068.60196809759 -0.000000331133 -1068.60196814029 -0.000000042699 -1068.60196814167 -0.000000001377 -1068.60196814175 -0.000000000079 -1068.60196814177 -0.000000000029 -1068.60196814 17 1.065071132081e+03 -6.052749047909e+03 2.145458715987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11784468e-05 2.03738601e-06 2.98965506e-05 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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006609735 -0.002654084 -0.018915002 -0.006604743 0.002652046 0.018917248 -0.003073025 0.013160399 -0.014307783 0.003069695 -0.013157676 0.014307559 -0.029852335 0.007495804 0.059000110 0.029858681 -0.007479269 -0.058999507 0.004833652 -0.042432171 0.050052607 -0.004822494 0.042417530 -0.050064584 -0.004838597 0.000411885 0.005069185 0.004830867 -0.000417099 -0.005065105 -0.002433624 0.000170062 0.012129082 0.002421248 -0.000173548 -0.012134572 0.022405859 -0.000992792 -0.043215736 -0.022409103 0.000981158 0.043216385 0.002095251 0.028876798 -0.038036372 -0.002101150 -0.028861530 0.038044192 -0.005788313 0.018683319 -0.014066130 0.005789933 -0.018686093 0.014065766 0.013340028 -0.007694272 -0.018298582 -0.013330407 0.007708871 0.018299973 0.008042147 -0.000834583 -0.006631811 -0.008039405 0.000832786 0.006634933 -0.007414508 -0.001924147 0.003568598 -0.000428445 0.002522681 -0.003059441 0.000429673 -0.002518219 0.003060492 0.007415096 0.001925151 -0.003570179 0.000921808 -0.002946707 0.002577464 -0.001418582 0.000549968 0.002436867 0.001656403 -0.001015957 0.003694022 -0.001657148 0.001015711 -0.003693858 0.001419323 -0.000550385 -0.002436217 -0.000921939 0.002946521 -0.002579188 0.000232831 0.000908439 0.003712127 0.000588409 -0.002066486 0.002141913 -0.002081890 0.001230688 0.003200185 0.002081405 -0.001237742 -0.003195863 -0.000590353 0.002066816 -0.002144306 -0.000235981 -0.000913873 -0.003714472 0.059000110 0.016671309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.62618536550 -1068.62620806251 -0.000022697013 -1068.62620802678 0.000000035736 -1068.62620810523 -0.000000078458 -1068.62620812728 -0.000000022051 -1068.62620813206 -0.000000004778 -1068.62620813217 -0.000000000103 -1068.62620813215 0.000000000013 -1068.62620813 8 1.063905667558e+03 -5.971184338914e+03 2.105453827533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816030 -18.816025 -18.813780 -18.813775 -18.772557 -18.772546 -18.769651 -18.769642 -10.042184 -10.042179 -10.039907 -10.039900 -9.981154 -9.981066 -9.966707 -9.966700 -9.908693 -9.908689 -9.908554 -9.908549 -1.022518 -1.015944 -1.014547 -1.011760 -0.947861 -0.941411 -0.937726 -0.936447 -0.760109 -0.720421 -0.698210 -0.695230 -0.676563 -0.666767 -0.616698 -0.581711 -0.552130 -0.528833 -0.504254 -0.485541 -0.468151 -0.460067 -0.449400 -0.447635 -0.442536 -0.438372 -0.426720 -0.422640 -0.419932 -0.417372 -0.415545 -0.405137 -0.397994 -0.389583 -0.383652 -0.374140 -0.370308 -0.365730 -0.363271 -0.361100 -0.343659 -0.339160 -0.338236 -0.335257 -0.328030 -0.322891 -0.320816 -0.305111 -0.294364 -0.281396 -0.272594 -0.262172 -0.260187 -0.242896 -0.241557 -0.238644 -0.236764 -0.059178 -0.055728 -0.054563 -0.052928 0.018726 0.036337 0.040696 0.078557 0.087824 0.088477 0.090649 0.109812 0.110189 0.114199 0.115778 0.123952 0.132606 0.132661 0.137862 0.147323 0.149483 0.150579 0.154026 0.156693 0.157956 0.158796 0.161622 0.168766 0.169877 0.174853 0.181639 0.181863 0.191837 0.193494 0.199019 0.212132 0.218985 0.232274 0.240989 0.249266 0.249930 0.253941 0.259595 0.266012 0.269604 0.273147 0.280863 0.282868 0.286690 0.294612 0.297873 0.311269 0.325660 0.339714 0.353221 0.368849 0.371957 0.377738 0.383708 0.383824 0.391105 0.396442 0.399692 0.425955 0.444164 0.449394 0.469060 0.481947 0.484013 0.498480 0.502513 0.509171 0.513980 0.533996 0.549850 0.565569 0.575471 0.604917 0.620431 0.639068 0.645669 0.648786 0.661119 0.694484 0.707087 0.747218 0.750755 0.762121 0.771769 0.812330 0.813461 0.821411 0.829204 0.852634 0.857123 0.861791 0.888129 0.901123 0.901136 0.903723 0.913008 0.920198 0.922584 0.941127 0.948020 0.972818 1.001323 1.029397 1.045103 1.048636 1.059044 1.060654 1.079194 1.092092 1.094874 1.126693 1.127054 1.138818 1.142867 1.156674 1.160139 1.174236 1.176064 1.214773 1.226197 1.228173 1.265544 1.279909 1.320228 1.330807 1.367575 1.641412 1.644225 1.659346 1.670565 1.733931 1.742633 1.765359 1.780118 22.352450 22.357854 22.381908 22.394619 22.433857 22.548972 22.604798 22.608802 22.611105 22.614354 22.619493 22.624218 41.489809 41.494124 41.506020 41.509694 41.516909 41.521325 41.546375 41.552287 29.115570 29.115618 29.115869 29.115875 29.116889 29.116890 29.116929 29.116930 15.957859 15.957862 15.957963 15.958002 15.958194 15.956976 15.956732 15.957574 15.954542 15.954542 15.954713 15.954721 2.413892 2.494595 2.484628 2.521723 2.726647 2.811774 2.838128 2.854718 1.720049 1.598803 1.554996 1.549444 1.554608 1.552372 1.665847 1.849958 1.616143 1.862965 1.805936 1.729341 1.368760 1.467794 1.514338 1.619687 1.734680 1.734952 1.675787 1.396092 1.728153 1.452008 1.710454 1.484778 1.729425 1.695097 1.499480 1.325311 1.336966 1.283309 1.323976 1.288188 1.570472 1.593070 1.653198 1.560110 1.664111 2.283240 2.022474 2.221134 2.211964 2.390050 2.379807 2.421265 2.293566 2.410220 2.395321 2.432778 2.463995 2.198124 2.252605 2.233214 2.281230 2.576324 2.203153 2.121018 1.862527 1.407438 1.651265 1.929718 1.301405 1.322667 1.561329 1.432805 1.220420 1.562358 1.387632 1.330652 1.472645 1.352519 1.364400 1.334129 1.340298 1.450849 1.304589 1.290186 1.274310 1.213588 1.323790 1.592266 1.395413 1.960495 1.618728 2.104532 1.568897 2.157381 1.513724 1.492958 1.384102 1.400314 1.286547 1.502867 1.461398 1.242020 1.409554 1.562748 1.824630 1.864806 1.583586 1.609269 2.360672 1.964676 2.089762 2.333057 1.824286 1.618116 2.698271 2.331065 2.415803 1.726301 2.296672 2.470089 2.119455 2.560538 1.824066 2.859621 3.278652 3.326233 2.435543 2.407969 2.004080 2.358283 1.885380 2.091813 2.016534 2.111457 2.541781 2.512123 2.665374 2.627892 2.589851 2.469954 2.691510 2.347512 2.631512 2.592880 2.432510 2.694739 2.757115 2.732612 2.696144 2.701575 2.850840 2.750804 2.774544 2.723406 2.874562 2.973787 2.898569 2.848234 3.060962 2.983612 2.940885 2.899840 2.914779 2.891207 2.786877 2.706940 2.945075 2.650362 2.828313 2.698974 2.642141 2.664334 2.723165 2.730323 2.730330 2.723596 2.863278 2.627470 2.781589 2.806136 2.567822 3.075266 2.865485 2.902389 2.952310 2.990241 3.247113 3.254261 5.131215 5.185916 5.174014 5.197012 5.180036 5.165259 5.035227 5.353456 57.407015 57.406996 57.402360 57.402503 57.413566 57.406668 57.389323 57.386143 57.386555 57.387666 57.374698 57.391562 105.849204 105.847628 105.845413 105.846858 105.842152 105.843293 105.845682 105.845165 1.063905667558D+03 PT6017S Thu Jan 4 12:13:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O O O C C C C C C C C C C C C 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85925 0.95040 0.91479 1.20960 1.00774 1.19249 0.40798 0.20755 0.39120 1.13243 0.85925 0.95041 0.91478 1.20958 1.00775 1.19250 0.40798 0.20754 0.39122 1.13242 0.85927 0.95233 0.89983 1.10341 1.13740 1.17022 0.31434 0.31132 0.37924 1.13242 0.85927 0.95234 0.89982 1.10341 1.13731 1.17030 0.31431 0.31129 0.37931 1.13252 0.85916 0.97286 0.86926 1.06558 1.25635 1.05779 0.37730 0.43491 0.23795 1.13252 0.85916 0.97286 0.86925 1.06556 1.25639 1.05778 0.37726 0.43493 0.23800 1.13252 0.85917 0.97205 0.87007 1.16443 1.12302 1.09343 0.41445 0.36083 0.27895 1.13252 0.85917 0.97205 0.87007 1.16449 1.12309 1.09330 0.41447 0.36095 0.27883 1.17442 0.81396 0.74386 0.58229 0.93795 0.74079 0.87907 0.08444 0.00976 0.09578 1.17442 0.81396 0.74386 0.58231 0.93798 0.74081 0.87902 0.08447 0.00979 0.09572 1.17437 0.81409 0.74267 0.65788 0.79502 0.98814 0.81929 0.04328 0.20446 0.10598 1.17437 0.81409 0.74267 0.65789 0.79498 0.98810 0.81938 0.04329 0.20439 0.10602 1.17473 0.81393 0.81869 0.22183 0.72231 0.82181 0.86690 0.12438 0.05920 0.04808 1.17473 0.81393 0.81870 0.22181 0.72231 0.82181 0.86688 0.12437 0.05918 0.04807 1.17472 0.81395 0.81800 0.22043 0.77724 0.75682 0.87820 0.09965 0.07968 0.05497 1.17472 0.81395 0.81800 0.22044 0.77730 0.75678 0.87820 0.09965 0.07972 0.05493 1.17415 0.81433 0.72656 0.72426 0.95175 0.89610 0.90493 0.22215 0.17088 0.18304 1.17415 0.81433 0.72656 0.72424 0.95176 0.89608 0.90494 0.22213 0.17089 0.18307 1.17416 0.81434 0.72718 0.71900 0.91516 0.95306 0.88268 0.18888 0.21898 0.16687 1.17416 0.81434 0.72718 0.71901 0.91510 0.95306 0.88275 0.18881 0.21902 0.16690 0.50297 0.20667 0.50297 0.20668 0.51127 0.24670 0.50239 0.22942 0.50239 0.22942 0.51127 0.24671 0.50490 0.24727 0.50464 0.25361 0.49705 0.21638 0.49706 0.21643 0.50464 0.25360 0.50491 0.24726 0.49819 0.22271 0.50438 0.25264 0.50517 0.24629 0.50517 0.24627 0.50438 0.25263 0.49819 0.22272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273434 -0.273442 -0.259785 -0.259792 -0.263700 -0.263716 -0.268926 -0.268931 -0.062307 -0.062333 -0.345183 -0.345170 0.328149 0.328219 0.326332 0.326319 -0.768157 -0.768151 -0.760308 -0.760326 0.290367 0.290349 0.242026 0.268192 0.268195 0.242019 0.247827 0.241752 0.286570 0.286509 0.241764 0.247830 0.279101 0.242981 0.248532 0.248555 0.242986 0.279087 0.00000 -2.66258928e-04 1.56867839e-04 1.63670373e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 0.0004 0.0004 0.0009 -113.4211 -113.3273 -120.9801 6.1330 -6.5373 -3.7619 2.4884 2.5822 -5.0706 6.1330 -6.5373 -3.7619 -2.9574 -0.5287 -0.5654 -0.9903 -0.0436 -0.2840 -1.0247 -0.2308 -0.1731 -0.0386 -3675.4315 -2892.1212 -673.1714 749.7691 -199.2950 773.2752 -117.5913 29.5951 11.6088 -1251.8523 -795.8858 -688.2866 105.4586 34.0851 297.1172 0 -1068.6262081 9.762E-9 3.972E-5 1.8500486,1.9197856,-3.7698342,4.5597714,-4.8603024,-2.7968568 C01 [X(C12H18O8)] -0.0002663 0.0001569 0.0001637 @ -0.000039278 0.000064079 0.000028899 0.000045766 -0.000053586 -0.000023331 0.000024987 0.000044036 0.000009864 -0.000003189 -0.000023715 0.000000686 -0.000039687 -0.000020170 0.000014707 0.000050022 0.000028920 -0.000002913 0.000047349 0.000072810 -0.000020666 -0.000018687 -0.000048645 0.000036118 0.000032100 -0.000013878 0.000015566 -0.000032733 0.000016338 -0.000014622 -0.000018326 0.000011554 -0.000032042 0.000022335 -0.000010714 0.000033296 0.000118503 -0.000037798 -0.000023971 -0.000160774 0.000010070 -0.000004613 -0.000149423 -0.000191177 -0.000019821 0.000076247 0.000123494 -0.000019020 -0.000017796 -0.000011782 0.000007737 0.000037955 0.000025596 -0.000000279 0.000044286 0.000068098 0.000039060 -0.000019662 -0.000046854 -0.000025335 -0.000008225 -0.000007270 -0.000000316 0.000005534 0.000005201 -0.000000776 0.000010457 -0.000007076 0.000015032 0.000000176 -0.000011288 0.000013043 0.000000112 0.000008936 -0.000011435 -0.000011379 0.000005545 -0.000017661 -0.000003092 0.000008017 0.000004428 0.000008901 0.000004421 0.000008410 -0.000007989 0.000008276 0.000001892 0.000009020 -0.000012954 -0.000003126 -0.000006712 -0.000001799 -0.000009038 0.000001817 -0.000005975 -0.000006396 -0.000015729 -0.000002361 0.000017491 0.000014637 -0.000005150 -0.000011523 0.000017583 -0.000000641 -0.000004615 -0.000013028 0.000002301 0.000002330 -0.000011949 0.000004859 0.000007915 0.000009871 0.000000284 -0.000004973 272.12359999999984 AuxInfo=1/0/N:19,20,17,18,11,12,15,16,13,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1s5;s2s6;s3s7;s4s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000230393 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.12359999999984 0 1 AuxInfo=1/0/N:19,20,17,18,11,12,15,16,13,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1s5;s2s6;s3s7;s4s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23147.inp" -scrdir="/scratch/" chk=000230393-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 000230393 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000068 0.021774 0.006405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.173646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1733.1986115482 236 552 236 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.12359999999984 AuxInfo=1/0/N:19,20,17,18,11,12,15,16,13,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1s5;s2s6;s3s7;s4s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701810 0.000000 3.009717 3.351513 0.000000 3.350873 3.009878 5.184143 0.000000 2.338758 4.891649 4.779784 3.624517 0.000000 4.891926 2.338761 3.624774 4.779984 6.715308 0.000000 5.017636 3.468616 2.339715 6.190435 6.393992 3.466482 0.000000 3.468858 5.017979 6.190551 2.339725 3.468207 6.394132 7.792153 0.000000 1.491165 2.411462 2.475662 2.914747 2.778126 4.002065 3.934255 4.008666 0.000000 2.411480 1.491171 2.914747 2.475699 4.002103 2.778158 4.007847 3.934617 1.540827 0.000000 2.478275 2.910469 1.486196 4.357762 3.645498 4.125197 2.784043 5.511128 1.528357 2.571266 0.000000 2.910224 2.478296 4.357559 1.486198 4.125377 3.645592 5.510341 2.784061 2.571302 1.528366 3.939623 0.000000 1.411033 4.741035 4.222733 3.635977 1.251807 6.212843 6.155300 3.176422 2.473698 3.561658 3.419732 3.699014 0.000000 4.741161 1.411030 3.636589 4.222960 6.212611 1.251808 3.175566 6.155542 3.561593 2.473713 3.699035 3.419815 5.935877 0.000000 4.342537 3.561430 1.407270 6.012186 6.043126 3.273374 1.252704 7.312879 3.559466 3.633816 2.469930 5.132887 5.578725 3.344249 0.000000 3.560882 4.342776 6.012132 1.407272 3.273719 6.043291 7.312900 1.252704 3.634087 3.559598 5.133284 2.469927 3.343838 5.578961 7.026919 0.000000 2.396176 5.976230 5.153991 4.634007 2.469160 7.145619 7.304329 3.407229 3.783792 4.634221 4.659288 4.544870 1.506491 7.067856 6.550809 4.046600 0.000000 5.976435 2.396178 4.635335 5.154066 7.145276 2.469170 3.407814 7.304455 4.634303 3.783824 4.545396 4.659209 7.067817 1.506495 4.048186 6.550935 8.319437 0.000000 5.172259 4.601529 2.396414 6.983322 7.147155 3.540870 2.466356 8.083587 4.680771 4.510963 3.781813 5.876050 6.484079 4.080247 1.508046 7.967717 7.214275 4.862305 0.000000 4.601055 5.172664 6.983695 2.396424 3.541016 7.147452 8.084338 2.466357 4.511413 4.681025 5.876851 3.781832 4.079661 6.484474 7.968298 1.508044 4.860460 7.214588 9.063613 0.000000 2.119366 2.682046 3.415393 2.570544 2.287512 4.706164 4.521788 3.840713 1.105881 2.190491 2.147208 2.825734 2.501605 4.023934 4.391395 3.200180 3.973122 4.863430 5.642562 3.751394 0.000000 2.682325 2.119369 2.570212 3.415409 4.706389 2.287539 3.839221 4.522020 2.190484 1.105882 2.825442 2.147209 4.024273 2.501613 3.199314 4.391442 4.863779 3.973199 3.750395 5.642733 3.109385 0.000000 2.646285 3.958127 2.091146 4.988224 3.358243 5.204421 3.477248 5.838756 2.169383 3.506851 1.102215 4.728914 3.228127 4.797228 3.143214 5.534292 4.396746 5.576359 4.369262 6.148682 2.545329 3.764563 0.000000 3.432822 2.670403 2.119965 4.583589 4.266436 4.050421 2.274938 6.103551 2.173374 2.920010 1.103878 4.313413 4.281573 3.368611 2.497150 5.524578 5.627376 3.873512 3.982664 6.106116 2.435289 3.311373 1.809548 0.000000 2.670297 3.432834 4.583049 2.119958 4.051086 4.266430 6.102478 2.274970 2.920148 2.173390 4.313323 1.103879 3.368974 4.281588 5.523762 2.497133 3.873253 5.627277 6.104749 3.982665 3.311923 2.435236 4.960450 4.911899 0.000000 3.957976 2.646218 4.988130 2.091142 5.204527 3.358379 5.837828 3.476973 3.506848 2.169373 4.728900 1.102213 4.797233 3.228194 5.533937 3.143120 5.575918 4.396504 6.147953 4.369126 3.764694 2.545379 5.624432 4.960444 1.809545 0.000000 2.492748 6.137375 4.821575 5.216579 3.302672 6.976615 7.101411 4.117481 3.974164 4.735242 4.641429 4.821271 2.163524 7.068787 6.203585 4.819261 1.100544 8.392125 6.669570 5.797302 4.431228 4.714828 4.384173 5.700040 4.074418 5.798651 0.000000 3.304250 6.861942 5.930743 5.423195 2.679369 8.156296 8.042135 4.103189 4.586703 5.594899 5.330610 5.522423 2.148546 8.009686 7.336013 4.692423 1.100357 9.195083 8.051027 5.234350 4.616058 5.889136 4.878125 6.259967 4.902106 6.570677 1.812314 0.000000 2.864140 6.109215 5.772996 4.333450 2.974010 7.237523 7.875537 2.646717 4.182775 4.729349 5.300425 4.282462 2.122880 7.196305 7.127823 3.542621 1.106149 8.488647 7.742271 4.448991 4.325474 4.980162 5.215047 6.220381 3.470694 5.224438 1.789626 1.791014 0.000000 6.109761 2.864259 4.335302 5.773197 7.237337 2.974123 2.648114 7.876010 4.729658 4.183026 4.283275 5.300545 7.196536 2.122886 3.544949 7.128147 8.489071 1.106151 4.451716 7.742778 4.979906 4.325811 5.225160 3.471084 6.220534 5.214983 8.515395 9.307404 8.795201 0.000000 6.862105 3.304209 5.424402 5.930737 8.155951 2.679336 4.103490 8.042024 5.594925 4.586657 5.522846 5.330427 8.009634 2.148553 4.693821 7.336002 9.195059 1.100357 5.236132 8.051196 5.888774 4.616050 6.571061 4.902238 6.259727 4.877777 9.214205 10.114702 9.306961 1.791018 0.000000 6.137354 2.492692 5.217897 4.821514 6.976065 3.302644 4.118585 7.101381 4.735259 3.974086 4.821913 4.641191 7.068490 2.163535 4.820967 6.203589 8.391738 1.100544 5.799104 6.669782 4.714427 4.431191 5.799164 4.075063 5.699796 4.383719 8.605718 9.213851 8.514488 1.789619 1.812311 0.000000 5.319152 4.342976 2.903547 6.731080 7.419273 2.793397 2.945672 7.872489 4.811393 4.282232 4.215837 5.503208 6.704401 3.601613 2.127175 7.775694 7.404490 4.482078 1.106233 8.952764 5.793559 3.401096 4.978324 4.400471 5.744018 5.597558 6.878478 8.332647 7.785327 4.286816 4.693678 5.479648 0.000000 6.194385 5.381740 3.289296 7.943413 8.067435 4.235809 2.686266 9.144345 5.620478 5.484087 4.572642 6.879512 7.471100 4.720287 2.148703 8.974948 8.232242 5.227446 1.100716 10.017338 6.516682 4.779417 5.085469 4.598649 7.168543 7.101579 7.680854 9.026842 8.802763 4.656159 5.491881 6.206973 1.788146 0.000000 4.976300 5.188070 2.478809 7.219172 7.021782 4.250686 3.312671 8.012808 4.802287 4.790570 3.957914 6.075973 6.233324 4.857073 2.165803 8.051010 6.766018 5.801997 1.100114 9.202653 5.830005 3.958351 4.355199 4.417152 6.113164 6.455446 6.091886 7.568427 7.337603 5.447546 6.221694 6.689942 1.790686 1.811860 0.000000 5.187298 4.976431 7.219384 2.478720 4.250112 7.021916 8.013388 3.312633 4.790604 4.802280 6.076424 3.957818 4.856092 6.233512 8.051493 2.165812 5.800030 6.766068 9.202658 1.100115 3.958710 5.829969 6.455749 6.114181 4.417089 4.355015 6.688093 6.219738 5.444833 7.337735 7.568398 6.091844 9.050979 10.100770 9.468323 0.000000 5.381502 6.194655 7.943776 3.289216 4.236637 8.067535 9.145017 2.686203 5.484666 5.620681 6.880419 4.572546 4.720191 7.471307 8.975436 2.148712 5.225940 8.232316 10.017151 1.100717 4.780607 6.516789 7.102538 7.169976 4.598594 5.085098 6.205328 5.490497 4.653702 8.803103 9.026708 7.680801 9.878383 10.998384 10.100613 1.811860 0.000000 4.342639 5.320075 6.731912 2.903756 2.793374 7.420032 7.874015 2.945775 4.283063 4.812030 5.504508 4.216109 3.600836 6.705307 7.776870 2.127141 4.479932 7.405463 8.953364 1.106233 3.402530 5.794085 5.598727 5.746013 4.400605 4.978480 5.477729 4.691458 4.283753 7.786531 8.333484 6.879389 8.978481 9.879280 9.051459 1.790695 1.788147 0.000000 C12H18O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.12359999999984 AuxInfo=1/0/N:19,20,17,18,11,12,15,16,13,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1s5;s2s6;s3s7;s4s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5177734 0.2254296 0.1814519 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= 12246 NPrTT= 62602 LenC2= 10847 LenP2D= 34491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.45D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.11104989241 -1067.82900618033 0.282043712077 -1068.39231738326 -0.563311202928 -1068.37362800246 0.018689380803 -1068.56766535334 -0.194037350876 -1068.62478734474 -0.057121991401 -1068.62564282829 -0.000855483557 -1068.62597622141 -0.000333393112 -1068.62601100148 -0.000034780078 -1068.62628817649 -0.000277175006 -1068.62628560189 0.000002574598 -1068.62628942514 -0.000003823251 -1068.62628949386 -0.000000068717 -1068.62628960025 -0.000000106394 -1068.62628960544 -0.000000005189 -1068.62628960551 -0.000000000065 -1068.62628960554 -0.000000000031 -1068.62628960556 -0.000000000025 -1068.62628961 18 1.063905130632e+03 -5.971183509301e+03 2.105453477515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.14D+02 4.96D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 9.72D+01 2.05D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.86D-01 4.53D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 9.27D-05 7.03D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 75 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 7.41D-09 8.43D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.40D-13 8.21D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.28D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.84D-15 Solved reduced A of dimension 536 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.442 16.306 135.048 6.754 -11.905 133.394 296.882 38.359 208.089 14.419 -42.333 278.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4246.800S Thu Jan 4 12:31:15 2018 -18.81605 -18.81604 -18.81379 -18.81378 -18.77256 -18.77255 -18.76966 -18.76965 -10.04219 -10.04219 -10.03992 -10.03992 -9.98114 -9.98106 -9.96670 -9.96669 -9.90869 -9.90869 -9.90856 -9.90856 -1.02252 -1.01595 -1.01455 -1.01176 -0.94786 -0.94141 -0.93773 -0.93645 -0.76010 -0.72042 -0.69821 -0.69523 -0.67656 -0.66677 -0.61670 -0.58171 -0.55213 -0.52883 -0.50425 -0.48554 -0.46815 -0.46007 -0.44940 -0.44764 -0.44254 -0.43838 -0.42672 -0.42264 -0.41994 -0.41737 -0.41555 -0.40514 -0.39799 -0.38958 -0.38365 -0.37414 -0.37031 -0.36573 -0.36327 -0.36110 -0.34366 -0.33916 -0.33824 -0.33526 -0.32803 -0.32289 -0.32082 -0.30511 -0.29436 -0.28140 -0.27260 -0.26217 -0.26019 -0.24290 -0.24156 -0.23865 -0.23677 -0.05919 -0.05574 -0.05456 -0.05293 0.01872 0.03632 0.04070 0.07856 0.08783 0.08847 0.09065 0.10981 0.11018 0.11421 0.11578 0.12395 0.13260 0.13265 0.13786 0.14733 0.14949 0.15057 0.15400 0.15668 0.15796 0.15880 0.16161 0.16876 0.16989 0.17483 0.18165 0.18186 0.19181 0.19350 0.19900 0.21214 0.21899 0.23226 0.24098 0.24924 0.24990 0.25393 0.25960 0.26599 0.26958 0.27315 0.28080 0.28285 0.28666 0.29460 0.29784 0.31127 0.32566 0.33970 0.35317 0.36880 0.37193 0.37773 0.38367 0.38378 0.39109 0.39643 0.39968 0.42593 0.44415 0.44937 0.46904 0.48195 0.48400 0.49846 0.50246 0.50915 0.51396 0.53394 0.54983 0.56555 0.57546 0.60491 0.62039 0.63906 0.64566 0.64878 0.66111 0.69447 0.70706 0.74721 0.75075 0.76210 0.77174 0.81233 0.81344 0.82138 0.82920 0.85264 0.85713 0.86180 0.88811 0.90112 0.90113 0.90373 0.91299 0.92019 0.92257 0.94111 0.94798 0.97280 1.00132 1.02942 1.04508 1.04863 1.05904 1.06065 1.07919 1.09209 1.09488 1.12669 1.12706 1.13882 1.14286 1.15666 1.16014 1.17424 1.17604 1.21478 1.22617 1.22815 1.26551 1.27990 1.32021 1.33082 1.36756 1.64139 1.64423 1.65934 1.67057 1.73390 1.74261 1.76534 1.78014 22.35244 22.35784 22.38190 22.39461 22.43387 22.54898 22.60480 22.60880 22.61111 22.61436 22.61950 22.62422 41.48980 41.49412 41.50600 41.50968 41.51690 41.52132 41.54637 41.55228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273410 -0.273418 -0.259742 -0.259749 -0.263640 -0.263654 -0.268824 -0.268830 -0.062097 -0.062126 -0.345232 -0.345220 0.327996 0.328066 0.326111 0.326099 -0.768067 -0.768061 -0.760411 -0.760429 0.290300 0.290282 0.241987 0.268234 0.268237 0.241979 0.247817 0.241732 0.286554 0.286493 0.241744 0.247820 0.279123 0.243008 0.248591 0.248614 0.243014 0.279109 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 O O O O O O O O C C C C C C C C C C C C -0.273410 -0.273418 -0.259742 -0.259749 -0.263640 -0.263654 -0.268824 -0.268830 0.228202 0.228156 0.164988 0.164997 0.327996 0.328066 0.326111 0.326099 0.008036 0.007997 0.010312 0.010308 0.00000 -3.07887065e-04 5.05077055e-05 -1.56355141e-04 1.97441902e+02 1.63057286e+01 1.35048493e+02 6.75411208e+00 -1.19049950e+01 1.33393504e+02 -0.0008 -0.0005 -0.0004 2.8559 8.8995 15.3550 38.8642 46.0755 55.0921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8642 46.0755 55.0921 55.3185 66.0304 72.2845 77.6104 79.0702 90.0145 90.4701 112.0329 124.5220 124.8808 133.7574 134.3165 144.5933 178.7318 186.6029 226.2001 233.9252 246.7684 273.6856 291.9839 339.2339 360.7682 416.4657 418.3846 460.1539 482.4478 548.0227 557.3916 561.5775 568.7293 580.3007 593.7216 607.7958 609.2616 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