Gaussian 09 GINC-KIMIK2028 CBGUSER 000286711 EM64L-G09RevD.01 16-Apr-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 224.1253999999999 0 1 AuxInfo=1/0/N:16,15,14,13,17,11,12,8,7,10,6,9,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:31OOOOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6;s4s8s9;s7s8;s1s2;s8;s13;s3;s4;s5s14;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14666.inp" -scrdir="/scratch/" chk=000286711.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286711 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 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 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 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 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 6 12 7 12 9 15 10 16 17 31 7 9 11 10 11 13 10 18 19 20 14 21 17 22 23 24 25 26 27 28 29 30 1.3956 1.4673 1.3912 1.4618 1.3767 1.455 1.3779 1.4499 1.4455 0.9749 1.4204 1.3864 1.3752 1.4139 1.4172 1.4677 1.4323 1.0876 1.0979 1.0977 1.3378 1.0972 1.4968 1.0946 1.0953 1.0948 1.0952 1.0963 1.0957 1.0942 1.1069 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 10 17 1 1 7 2 2 6 10 10 11 3 3 6 4 4 8 7 7 8 1 1 1 2 2 19 8 8 14 13 13 17 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 14 14 29 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 12 15 16 31 7 9 9 6 11 11 11 13 13 6 10 10 8 9 9 8 18 18 2 19 20 19 20 20 14 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 105.6185 106.1326 115.6277 118.2202 109.9858 110.131 128.4654 121.4036 109.8655 127.226 122.9083 120.5907 118.5789 120.8267 126.425 117.3045 116.27 112.8401 125.338 121.8098 117.0168 121.9064 121.0747 108.2507 107.7622 107.7411 107.9567 107.9375 116.9253 124.1947 114.1236 121.6683 122.7675 123.5106 113.7207 109.9804 101.8887 110.0329 111.861 110.8236 111.9149 109.7669 101.6595 110.4818 111.6149 111.1395 111.8001 104.8467 108.9185 108.519 112.0302 112.3538 109.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 12 12 7 7 7 15 15 9 9 9 16 16 10 10 10 31 31 31 1 1 9 9 1 1 7 7 2 2 6 6 11 11 13 13 10 10 13 13 10 10 11 11 3 3 6 6 8 8 21 21 13 13 13 22 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 6 6 12 12 12 7 7 12 12 12 9 9 15 15 15 10 10 16 16 16 17 17 17 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 17 17 7 9 2 19 20 6 11 1 19 20 6 10 23 24 25 8 9 26 27 28 14 29 30 2 11 2 11 3 10 3 10 8 18 8 18 4 9 4 9 7 18 7 18 14 21 14 21 4 8 4 8 17 22 17 22 5 29 30 5 29 30 -0.1888 179.8592 0.3701 -116.1502 116.8565 0.2998 -179.85 -0.4135 115.9807 -116.7728 -0.1502 -179.8915 -61.1958 -179.9749 61.1609 -171.892 9.3594 -66.1567 175.5598 56.7528 176.1865 56.1162 -63.5657 -0.0711 -179.929 179.8848 0.0269 0.046 179.7896 -179.9012 -0.1576 -179.8712 -0.3911 -0.039 179.4411 -179.1389 -0.3402 1.5618 -179.6394 0.192 -179.2927 179.4754 -0.0093 -152.2799 26.4026 28.4226 -152.8949 -1.2759 -179.9188 178.9563 0.3134 179.7764 0.2032 1.1892 -178.3839 176.9202 -65.1037 59.2554 -3.4685 114.5076 -121.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 186 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= 8515 NPrTT= 43764 LenC2= 7578 LenP2D= 24839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.10D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00261 0.00355 0.00422 0.00981 0.01022 0.01122 0.01343 0.01686 0.01783 0.01881 0.01895 0.01944 0.01965 0.02064 0.02125 0.02233 0.02278 0.02931 0.03094 0.06664 0.07566 0.07631 0.10002 0.10090 0.10097 0.10644 0.10733 0.11412 0.11492 0.11708 0.13810 0.15732 0.15924 0.15968 0.16019 0.16056 0.16080 0.16100 0.16141 0.16443 0.16628 0.22021 0.22208 0.23120 0.23231 0.23874 0.24671 0.24721 0.24853 0.24989 0.25841 0.28377 0.29982 0.32649 0.32920 0.33080 0.33205 0.33672 0.33854 0.33937 0.34176 0.34185 0.34198 0.34263 0.34303 0.34317 0.34467 0.34542 0.35237 0.36024 0.36633 0.38033 0.38557 0.38962 0.39406 0.42083 0.43405 0.44063 0.45129 0.47754 0.49076 0.51746 0.52521 0.54203 0.58574 0.64748 RFO step: Lambda=-1.85822230D-07. 1 2 3 0.00223066 0.00000385 0.00000000 0.00000350 0.00000064 0.00000064 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 2.69739 2.81657 2.69401 2.79089 2.64466 2.79235 2.66260 2.79859 2.80235 1.87341 2.66875 2.65283 2.62105 2.70152 2.70477 2.78450 2.71664 2.06275 2.09423 2.07781 2.57642 2.07325 2.83838 2.07573 2.08969 2.07888 2.08350 2.08342 2.08014 2.09222 2.10499 2.09776 1.81426 1.82742 2.05190 2.02849 1.90197 1.92425 2.24350 2.11409 1.91564 2.21785 2.14816 2.08448 2.06899 2.12969 2.19822 2.04935 2.03526 2.06061 2.09012 2.12967 2.05458 2.10976 2.11878 1.87083 1.89752 1.89769 1.90983 1.90771 1.97723 2.21197 1.99783 2.07337 2.15652 2.12768 1.99895 1.92566 1.82726 1.94179 1.92085 1.91564 1.93121 1.93011 1.83395 1.92397 1.92787 1.92604 1.92008 1.87819 1.91172 1.93753 1.91637 1.92782 1.89228 -0.21646 2.98109 0.34445 -1.71837 2.40486 0.21333 -2.98686 -0.34433 1.71047 -2.39821 -0.54496 2.62641 -0.99543 -3.06150 1.13511 -2.08142 1.13858 -1.08650 3.11623 1.04815 2.88452 0.80195 -1.28718 0.00381 -3.08200 3.09427 0.00846 -0.04932 3.06270 -3.12957 -0.01755 -3.07085 0.05862 0.00493 3.13440 -3.06291 -0.00161 0.07011 3.13141 -0.00808 -3.13749 -3.14078 0.01299 3.12294 -0.02408 -0.02747 3.10870 -0.09429 3.12892 3.07427 0.01429 3.11045 -0.02086 -0.02551 3.12637 2.20009 -2.00349 0.08252 -0.95109 1.12851 -3.06866 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00006 -0.00004 -0.00009 -0.00005 0.00000 -0.00005 0.00005 0.00005 0.00002 -0.00003 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00007 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00007 0.00004 0.00003 0.00003 -0.00005 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00007 0.00001 0.00005 0.00001 0.00012 -0.00029 0.00000 -0.00024 -0.00022 -0.00001 -0.00029 0.00010 0.00011 0.00014 -0.00005 -0.00011 -0.00030 -0.00002 -0.00002 0.00009 0.00003 -0.00003 -0.00011 0.00001 0.00002 0.00000 0.00005 0.00000 0.00000 0.00008 0.00003 0.00003 0.00017 0.00017 -0.00015 -0.00022 -0.00001 0.00011 -0.00011 -0.00001 0.00016 -0.00024 0.00008 -0.00011 -0.00008 0.00019 -0.00013 0.00017 -0.00003 -0.00025 0.00012 0.00011 -0.00004 -0.00010 0.00013 0.00026 0.00012 -0.00008 0.00004 0.00004 -0.00035 -0.00018 0.00022 -0.00003 0.00022 -0.00021 -0.00001 0.00004 0.00013 0.00011 -0.00009 -0.00007 -0.00012 0.00027 0.00019 -0.00008 -0.00024 0.00003 -0.00016 -0.00012 0.00009 0.00018 -0.00003 0.00008 -0.00020 0.00116 0.00144 -0.00200 -0.00225 -0.00185 -0.00138 -0.00137 0.00209 0.00240 0.00201 0.00037 0.00002 -0.00143 -0.00142 -0.00141 -0.00002 0.00020 0.00336 0.00340 0.00353 0.00151 0.00157 0.00164 0.00013 0.00014 -0.00012 -0.00012 -0.00075 -0.00039 -0.00045 -0.00010 0.00014 -0.00017 0.00015 -0.00016 -0.00003 -0.00026 0.00016 -0.00007 0.00004 0.00035 -0.00016 0.00015 0.00052 0.00021 0.00071 0.00040 0.00035 0.00059 0.00003 0.00028 -0.00005 0.00029 0.00027 0.00061 -0.00066 -0.00064 -0.00085 -0.00098 -0.00096 -0.00117 -0.00019 0.00011 -0.00007 -0.00001 0.00006 0.00001 -0.00003 -0.00010 -0.00001 0.00002 -0.00002 0.00004 0.00006 0.00000 -0.00007 0.00017 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 0.00017 0.00020 0.00005 0.00022 0.00015 0.00004 0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00007 -0.00001 -0.00006 -0.00011 0.00005 0.00005 -0.00002 0.00010 -0.00006 -0.00002 0.00001 0.00002 -0.00011 -0.00003 -0.00002 0.00003 0.00004 0.00008 -0.00015 0.00002 0.00013 0.00001 -0.00014 0.00013 -0.00005 0.00001 0.00009 0.00000 0.00003 -0.00008 -0.00004 -0.00002 0.00000 -0.00003 0.00012 -0.00004 0.00021 -0.00004 0.00003 -0.00019 -0.00004 0.00003 0.00039 0.00012 -0.00062 -0.00058 -0.00065 -0.00032 -0.00036 0.00060 0.00052 0.00067 -0.00237 -0.00213 0.00051 0.00053 0.00058 -0.00005 -0.00036 0.00124 0.00131 0.00137 0.00128 0.00141 0.00137 -0.00004 0.00000 0.00021 0.00024 0.00051 0.00027 0.00022 -0.00002 -0.00018 0.00039 -0.00022 0.00035 -0.00010 0.00022 -0.00005 0.00027 0.00000 -0.00058 -0.00006 -0.00063 -0.00090 -0.00030 -0.00084 -0.00024 -0.00011 -0.00042 0.00012 -0.00020 0.00067 -0.00011 0.00004 -0.00073 -0.00145 -0.00148 -0.00159 -0.00073 -0.00076 -0.00087 -0.00012 0.00012 -0.00002 0.00000 0.00018 -0.00028 -0.00002 -0.00034 -0.00023 0.00000 -0.00031 0.00014 0.00017 0.00014 -0.00011 0.00006 -0.00031 -0.00002 -0.00005 0.00010 0.00001 -0.00004 -0.00008 0.00001 0.00005 0.00001 0.00002 0.00001 0.00003 0.00007 0.00004 0.00005 0.00034 0.00037 -0.00011 0.00000 0.00014 0.00016 -0.00011 -0.00005 0.00012 -0.00020 0.00009 -0.00004 -0.00009 0.00014 -0.00024 0.00022 0.00002 -0.00026 0.00022 0.00005 -0.00006 -0.00009 0.00015 0.00014 0.00010 -0.00010 0.00007 0.00008 -0.00027 -0.00033 0.00024 0.00009 0.00023 -0.00035 0.00013 0.00000 0.00014 0.00020 -0.00009 -0.00004 -0.00020 0.00022 0.00018 -0.00008 -0.00027 0.00015 -0.00020 0.00009 0.00005 0.00021 -0.00022 0.00004 -0.00017 0.00155 0.00156 -0.00262 -0.00283 -0.00250 -0.00170 -0.00173 0.00269 0.00292 0.00268 -0.00199 -0.00210 -0.00092 -0.00089 -0.00084 -0.00007 -0.00015 0.00461 0.00471 0.00489 0.00279 0.00297 0.00302 0.00009 0.00014 0.00008 0.00012 -0.00024 -0.00012 -0.00023 -0.00012 -0.00004 0.00023 -0.00008 0.00019 -0.00013 -0.00004 0.00012 0.00021 0.00004 -0.00023 -0.00022 -0.00049 -0.00038 -0.00009 -0.00013 0.00016 0.00024 0.00017 0.00015 0.00008 0.00061 0.00018 0.00031 -0.00012 -0.00211 -0.00212 -0.00244 -0.00171 -0.00172 -0.00204 2.69727 2.81670 2.69399 2.79088 2.64484 2.79207 2.66258 2.79824 2.80212 1.87341 2.66845 2.65297 2.62122 2.70167 2.70466 2.78456 2.71634 2.06273 2.09418 2.07791 2.57644 2.07321 2.83830 2.07574 2.08973 2.07890 2.08352 2.08343 2.08017 2.09229 2.10503 2.09780 1.81460 1.82779 2.05179 2.02849 1.90211 1.92441 2.24339 2.11404 1.91576 2.21764 2.14824 2.08443 2.06890 2.12982 2.19797 2.04958 2.03528 2.06035 2.09034 2.12972 2.05451 2.10968 2.11893 1.87098 1.89762 1.89760 1.90990 1.90779 1.97696 2.21164 1.99807 2.07346 2.15675 2.12733 1.99907 1.92566 1.82739 1.94199 1.92076 1.91559 1.93100 1.93033 1.83412 1.92389 1.92759 1.92618 1.91988 1.87828 1.91177 1.93774 1.91615 1.92786 1.89211 -0.21491 2.98265 0.34183 -1.72120 2.40236 0.21162 -2.98859 -0.34164 1.71339 -2.39553 -0.54696 2.62431 -0.99635 -3.06240 1.13428 -2.08149 1.13843 -1.08189 3.12095 1.05304 2.88731 0.80492 -1.28416 0.00390 -3.08186 3.09435 0.00858 -0.04955 3.06258 -3.12980 -0.01766 -3.07089 0.05885 0.00485 3.13459 -3.06304 -0.00165 0.07022 3.13161 -0.00804 -3.13772 -3.14100 0.01251 3.12255 -0.02418 -0.02760 3.10886 -0.09405 3.12909 3.07442 0.01437 3.11106 -0.02068 -0.02520 3.12625 2.19799 -2.00561 0.08008 -0.95280 1.12679 -3.07070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.009240 0.002231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.930452e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 6 12 7 12 9 15 10 16 17 31 7 9 11 10 11 13 10 18 19 20 14 21 17 22 23 24 25 26 27 28 29 30 1.4274 1.4905 1.4256 1.4769 1.3995 1.4776 1.409 1.4809 1.4829 0.9914 1.4122 1.4038 1.387 1.4296 1.4313 1.4735 1.4376 1.0916 1.1082 1.0995 1.3634 1.0971 1.502 1.0984 1.1058 1.1001 1.1025 1.1025 1.1008 1.1072 1.1139 1.1101 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 7 9 10 17 1 1 7 2 2 6 10 10 11 3 3 6 4 4 8 7 7 8 1 1 1 2 2 19 8 8 14 13 13 17 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 14 14 29 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 12 15 16 31 7 9 9 6 11 11 11 13 13 6 10 10 8 9 9 8 18 18 2 19 20 19 20 20 14 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 103.9496 104.7034 117.5654 116.2239 108.9751 110.2517 128.5429 121.1285 109.7583 127.0732 123.0804 119.4316 118.5444 122.022 125.9485 117.4192 116.6118 118.0644 119.7552 122.0212 117.7185 120.8806 121.3972 107.1909 108.72 108.7298 109.4252 109.3039 113.287 126.7366 114.4674 118.7953 123.5595 121.907 114.5312 110.3323 104.694 111.2565 110.0566 109.7579 110.6499 110.5872 105.0775 110.2351 110.4587 110.3537 110.0123 107.6126 109.5333 111.0122 109.7999 110.4557 108.4199 -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 = -0.0001|-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 = -0.0001|-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 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 12 12 6 6 6 12 12 7 7 7 15 15 9 9 9 16 16 10 10 10 31 31 31 1 1 9 9 1 1 7 7 2 2 6 6 11 11 13 13 10 10 13 13 10 10 11 11 3 3 6 6 8 8 21 21 13 13 13 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 6 6 12 12 12 7 7 12 12 12 9 9 15 15 15 10 10 16 16 16 17 17 17 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 17 7 9 2 19 20 6 11 1 19 20 6 10 23 24 25 8 9 26 27 28 14 29 30 2 11 2 11 3 10 3 10 8 18 8 18 4 9 4 9 7 18 7 18 14 21 14 21 4 8 4 8 17 22 17 22 5 29 30 5 29 -12.4024 170.8041 19.7357 -98.4554 137.7885 12.2227 -171.1342 -19.7288 98.0029 -137.4074 -31.2242 150.4824 -57.0341 -175.4113 65.0372 -119.2566 65.236 -62.2517 178.547 60.0545 165.2708 45.9482 -73.7498 0.2181 -176.5856 177.2885 0.4848 -2.8257 175.48 -179.311 -1.0053 -175.9468 3.3589 0.2822 179.5879 -175.4918 -0.0922 4.0168 179.4164 -0.4629 -179.7648 -179.9537 0.7443 178.9311 -1.3799 -1.5737 178.1152 -5.4024 179.2737 176.1428 0.8189 178.2154 -1.1954 -1.4615 179.1276 126.0561 -114.7915 4.7282 -54.4937 64.6587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1253999999999 AuxInfo=1/0/N:16,15,14,13,17,11,12,8,7,10,6,9,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:31OOOOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6;s4s8s9;s7s8;s1s2;s8;s13;s3;s4;s5s14;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373473 0.000000 3.072029 4.766554 0.000000 4.978493 5.513434 2.862670 0.000000 8.624026 7.220490 8.376711 6.089076 0.000000 1.395606 2.301312 2.466605 3.699415 7.372498 0.000000 2.308618 1.391229 3.748305 4.131169 6.408449 1.420391 0.000000 4.168942 3.715029 3.710925 2.325958 4.797366 2.791538 2.381225 0.000000 2.505400 3.612489 1.376713 2.496643 7.239725 1.386415 2.447829 2.487074 0.000000 3.740873 4.138449 2.399168 1.377897 6.005621 2.394066 2.761424 1.413882 1.432328 0.000000 3.617568 2.478216 4.263985 3.650671 5.066697 2.455842 1.375203 1.417194 2.890086 2.459048 0.000000 1.467332 1.461790 4.462679 5.955941 8.557321 2.281108 2.280902 4.609463 3.644478 4.609810 3.627624 0.000000 5.636294 4.979587 4.874095 2.651133 3.615443 4.258396 3.739516 1.467715 3.810889 2.477629 2.508869 6.011153 0.000000 6.470623 5.394929 6.068268 3.906066 2.332112 5.154982 4.353965 2.480105 4.928031 3.685763 3.002429 6.606325 1.337803 0.000000 2.720922 4.920539 1.454954 4.315621 9.614304 2.836025 4.256256 4.883866 2.396864 3.711035 5.123095 4.183534 6.173104 7.310908 0.000000 5.333009 6.390641 2.532989 1.449881 7.479497 4.278375 5.074207 3.667447 2.900865 2.426955 4.876782 6.542537 4.086968 5.343289 3.888111 0.000000 7.946580 6.860861 7.309366 4.832081 1.445485 6.611548 5.840904 3.866718 6.268684 4.931731 4.480409 8.095316 2.489545 1.496836 8.625650 6.181488 0.000000 4.464806 2.797770 5.351412 4.512616 4.473815 3.447327 2.157557 2.186876 3.977631 3.449069 1.087593 4.169535 2.750410 2.765352 6.186086 5.825105 4.152233 0.000000 2.083557 2.081258 5.008077 6.580063 8.973442 2.980259 2.980246 5.257179 4.278738 5.259363 4.260872 1.097850 6.633853 7.124782 4.608618 7.151674 8.614499 4.730361 0.000000 2.083205 2.080931 5.012295 6.592295 9.199351 2.985163 2.985765 5.264663 4.284646 5.265358 4.267376 1.097742 6.638416 7.263541 4.610828 7.115411 8.725723 4.732922 1.871301 0.000000 6.178668 5.820672 4.902872 2.292762 4.100404 4.788337 4.514676 2.161994 4.068556 2.652937 3.411053 6.730671 1.097153 2.129466 6.293866 3.590774 2.743338 3.762540 7.414020 7.303348 0.000000 6.313144 4.934338 6.389552 4.595934 2.342230 5.107009 4.101171 2.783355 5.148458 4.103882 2.800609 6.235993 2.145886 1.094611 7.504971 6.041195 2.181036 2.279287 6.648002 6.927390 3.122455 0.000000 2.436320 4.651300 2.098977 4.778430 9.666442 2.801840 4.154039 5.070057 2.692248 4.038500 5.134231 3.805901 6.412303 7.427580 1.095319 4.528202 8.795395 6.153517 3.984197 4.389101 6.682416 7.482589 0.000000 3.800571 6.014320 1.992921 4.707503 10.356406 3.893205 5.307968 5.684269 3.244681 4.392082 6.086123 5.255043 6.866043 8.055139 1.094782 3.946881 9.292453 7.164511 5.635230 5.636940 6.848099 8.337918 1.814189 0.000000 2.431776 4.647242 2.099520 4.786843 9.862515 2.800067 4.152138 5.070280 2.692722 4.038053 5.133107 3.803338 6.409657 7.549212 1.095174 4.465308 8.893606 6.149565 4.385813 3.984549 6.556488 7.716647 1.803330 1.814646 0.000000 5.135228 6.426482 2.220009 2.092617 7.986597 4.230285 5.181668 4.084735 2.877053 2.763597 5.166810 6.421915 4.673919 5.854650 3.426107 1.096268 6.773941 6.164444 6.890766 7.081190 4.351366 6.427847 3.915658 3.377522 4.223457 0.000000 6.414318 7.350129 3.617371 1.986182 7.503146 5.314774 5.998388 4.300789 3.953231 3.258744 5.625866 7.590873 4.370111 5.550696 4.936148 1.095734 6.141864 6.485589 8.200211 8.165188 3.654887 6.373684 5.575713 4.883203 5.518875 1.813123 0.000000 5.116278 6.331495 2.346132 2.099953 8.068449 4.188410 5.088382 3.973443 2.876038 2.707775 5.045315 6.365953 4.543467 5.865995 3.548762 1.094244 6.758243 6.021892 7.079319 6.786984 4.045475 6.550804 4.394339 3.565319 3.917118 1.806768 1.813435 0.000000 8.365441 7.509955 7.389293 4.755634 2.086201 7.004517 6.400065 4.269328 6.487987 5.108352 5.094664 8.655255 2.880188 2.169968 8.757392 5.996493 1.106919 4.930122 9.127010 9.356010 2.887818 2.905842 8.925196 9.328322 9.143955 6.534320 5.808113 6.702974 0.000000 8.344704 7.271018 7.641323 5.107553 2.081108 7.004725 6.249793 4.251426 6.630171 5.276043 4.891184 8.505070 2.848774 2.173934 8.973997 6.392918 1.106890 4.557718 9.131118 9.025554 2.836088 2.945162 9.258386 9.618164 9.151183 7.126460 6.288035 6.843296 1.812890 0.000000 9.578000 8.192977 9.207993 6.792404 0.974937 8.309807 7.372104 5.682204 8.115515 6.836108 6.023240 9.530519 4.415239 3.202127 10.482408 8.136206 2.000815 5.437773 9.946515 10.165605 4.743089 3.312280 10.557966 11.187057 10.750696 8.670426 8.052254 8.750791 2.331414 2.371276 0.000000 0.6897564 0.2820695 0.2026462 -10.01628 -9.96895 -9.96344 -9.95761 -9.95464 -9.94402 -9.93727 -9.92835 -9.90206 -9.89509 -9.88504 -9.88427 -1.04274 -0.99176 -0.96746 -0.95421 -0.92802 -0.78658 -0.72554 -0.69948 -0.68441 -0.65598 -0.63246 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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 H 1S|2S|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 0.85932 0.94619 0.90727 1.08011 1.01737 1.33834 0.31273 0.21299 0.47352 1.13234 0.85931 0.94946 0.89994 0.96963 1.13258 1.33316 0.16017 0.35722 0.46161 1.13227 0.85938 0.94078 0.90115 1.01797 1.12047 1.31589 0.19005 0.33384 0.47546 1.13227 0.85941 0.94151 0.89232 1.16891 0.96548 1.31989 0.36706 0.13627 0.47789 1.13232 0.85952 0.94380 0.90630 1.02121 1.09369 1.33800 0.24579 0.38476 0.54394 1.17422 0.81392 0.75952 0.31872 0.75443 0.95470 0.90367 -0.00576 0.06878 0.23686 1.17431 0.81385 0.76867 0.29737 0.93492 0.77656 0.87744 -0.08895 0.03318 0.20457 1.17428 0.81389 0.75080 0.42625 0.91274 0.90426 0.81408 -0.12338 -0.34726 0.21187 1.17425 0.81393 0.75964 0.27934 0.89669 0.81813 0.88577 -0.01054 0.02518 0.22545 1.17431 0.81384 0.76068 0.36051 0.88705 0.82218 0.86351 0.15019 -0.05166 0.21263 1.17423 0.81405 0.74048 0.55158 0.90544 0.93685 0.82447 0.20144 0.17849 0.24198 1.17458 0.81395 0.77902 0.60049 0.78768 0.70393 1.01989 0.06005 0.05582 0.21126 1.17434 0.81399 0.75100 0.50603 0.90478 0.93584 0.79454 0.05130 0.12663 0.23381 1.17440 0.81406 0.75535 0.50264 0.89540 0.92156 0.79100 -0.00711 0.13318 0.22024 1.17434 0.81421 0.75349 0.68266 0.68162 0.98800 0.97550 0.05542 0.19121 0.19738 1.17434 0.81417 0.75426 0.67399 0.93282 0.72855 0.98142 0.15316 0.08632 0.20380 1.17437 0.81420 0.74618 0.63874 0.88993 0.77493 0.94196 0.13891 0.07273 0.19363 0.51295 0.21697 0.51763 0.24780 0.51768 0.24787 0.51237 0.23745 0.51186 0.22359 0.51558 0.24541 0.51702 0.25636 0.51565 0.24631 0.51440 0.24589 0.51866 0.26340 0.51669 0.25736 0.51595 0.27815 0.51621 0.27892 0.49907 0.15908 -2.0042 -2.2502 -0.2178 3.0212 -71.3729 -97.3096 -100.3131 -5.0937 -5.4832 0.0228 18.2923 -7.6444 -10.6479 -5.0937 -5.4832 0.0228 54.7680 -44.6880 -49.8772 -52.4691 2.7186 -27.2418 -26.3481 -0.6685 -12.9801 -2.3046 -3006.8002 -1907.3519 -194.4029 -183.0317 73.9132 -271.6472 51.4540 151.0063 57.4645 -1023.5220 -758.2617 -353.4244 -3.0812 28.5416 -84.6154 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 0 224.1253999999999 AuxInfo=1/0/N:16,15,14,13,17,11,12,8,7,10,6,9,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:31OOOOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6;s4s8s9;s7s8;s1s2;s8;s13;s3;s4;s5s14;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388268 0.000000 3.115353 4.815661 0.000000 5.001257 5.596956 2.783816 0.000000 8.773227 7.484294 8.340402 6.082430 0.000000 1.427395 2.321209 2.497201 3.712704 7.470302 0.000000 2.329684 1.425611 3.770797 4.185561 6.588087 1.412244 0.000000 4.232860 3.775582 3.753608 2.433977 4.798494 2.824813 2.412296 0.000000 2.550551 3.650881 1.399496 2.462202 7.236536 1.403819 2.452534 2.507943 0.000000 3.792939 4.189588 2.424498 1.408989 5.950848 2.417718 2.778985 1.429584 1.437586 0.000000 3.653040 2.517963 4.292365 3.742518 5.228612 2.460990 1.387001 1.431305 2.895294 2.470478 0.000000 1.490466 1.476875 4.502412 5.988764 8.807698 2.298845 2.298329 4.658403 3.676519 4.648823 3.652515 0.000000 5.705992 5.051273 4.916976 2.798438 3.534490 4.297305 3.781920 1.473496 3.834409 2.495602 2.540949 6.067595 0.000000 6.598416 5.481699 6.208701 4.154694 2.408954 5.254732 4.431162 2.536386 5.035272 3.787873 3.050491 6.699603 1.363384 0.000000 2.976327 5.105724 1.477648 4.143494 9.650563 2.985706 4.371186 4.922561 2.460890 3.713507 5.194323 4.377261 6.179650 7.423412 0.000000 5.533406 6.415697 2.959217 1.480948 6.727653 4.414219 5.070811 3.532692 3.105553 2.454088 4.764899 6.692341 3.835972 5.132102 4.364253 0.000000 8.073685 6.971196 7.423605 5.052185 1.482939 6.707462 5.931068 3.920653 6.357770 5.012804 4.551690 8.199384 2.525651 1.502008 8.690471 5.905286 0.000000 4.487299 2.814463 5.383901 4.635164 4.741006 3.447151 2.160876 2.206355 3.986606 3.470118 1.091558 4.176704 2.799392 2.784987 6.258524 5.667696 4.226687 0.000000 2.123650 2.120842 4.901462 6.395933 9.295070 2.871490 2.875264 5.118946 4.146429 5.107336 4.130774 1.108221 6.491152 7.098993 4.565025 7.242247 8.573695 4.601529 0.000000 2.117292 2.112761 5.208383 6.842948 9.470269 3.150549 3.151955 5.516276 4.494632 5.508574 4.468525 1.099531 6.909268 7.490269 5.011921 7.399827 8.989151 4.898978 1.844065 0.000000 6.254151 5.933838 4.891403 2.331328 3.835743 4.828805 4.583325 2.171167 4.060568 2.623786 3.480121 6.812893 1.097117 2.122139 6.225125 3.254705 2.737725 3.872580 7.225847 7.672012 0.000000 6.449237 4.973738 6.585726 4.890938 2.673619 5.218231 4.155231 2.836285 5.293247 4.240365 2.798120 6.312659 2.156022 1.098428 7.699774 5.894758 2.198310 2.162028 6.703511 7.041913 3.114408 0.000000 3.134568 5.056431 2.131147 4.348716 9.714341 3.113620 4.361877 4.963743 2.740805 3.880951 5.165674 4.320203 6.199616 7.390624 1.105815 4.878766 8.651108 6.181613 4.246517 5.092102 6.287080 7.634289 0.000000 4.012093 6.188318 2.053856 4.555474 10.360964 4.034711 5.424027 5.745950 3.329293 4.425662 6.170812 5.432688 6.897062 8.196020 1.100097 4.517570 9.382282 7.250659 5.613781 5.996775 6.794518 8.567058 1.807605 0.000000 2.378103 4.719626 2.140169 4.878462 10.014633 2.871927 4.253449 5.276499 2.809734 4.215292 5.293167 3.782638 6.641646 7.812548 1.102539 5.040093 9.162065 6.312567 4.061853 4.231403 6.823471 7.960791 1.806299 1.811431 0.000000 5.090266 6.355660 2.286369 2.134702 7.698300 4.188751 5.109376 4.057511 2.872216 2.766637 5.102098 6.394492 4.662774 5.988670 3.577403 1.102496 6.887710 6.098303 6.948603 7.035333 4.220774 6.648818 4.254329 3.594525 4.226701 0.000000 6.545477 7.433402 3.790049 2.062276 7.002939 5.420826 6.059440 4.325858 4.070731 3.335396 5.654817 7.714106 4.349806 5.588722 5.084858 1.100762 6.127826 6.506527 8.201433 8.456457 3.537868 6.472856 5.526422 5.074149 5.872826 1.809848 0.000000 5.739126 6.380155 3.590763 2.133825 6.204090 4.611546 5.084122 3.511769 3.491355 2.747455 4.675429 6.802075 3.692307 4.860323 5.041587 1.107154 5.600304 5.477028 7.481126 7.415847 3.202277 5.586045 5.640568 5.277868 5.543350 1.813945 1.808758 0.000000 8.572779 7.356522 8.035934 5.705246 2.131789 7.230285 6.389169 4.519417 6.947476 5.642334 5.022331 8.592727 3.212561 2.151816 9.214155 6.707080 1.113912 4.596063 8.842260 9.430020 3.457389 2.579632 9.049362 9.932468 9.714626 7.671292 6.887101 6.524057 0.000000 8.352548 7.540106 7.276310 4.682908 2.147541 6.942289 6.368135 4.120225 6.370897 4.952483 5.039473 8.661635 2.646908 2.157253 8.597219 5.410154 1.110084 4.928088 9.047716 9.481581 2.389341 3.107617 8.598860 9.179278 9.166660 6.459311 5.455665 5.150208 1.804030 0.000000 9.735296 8.420870 9.232512 6.870778 0.991366 8.421907 7.536802 5.713167 8.156077 6.838205 6.166424 9.754355 4.387713 3.260513 10.546965 7.503073 2.034199 5.647957 10.206908 10.428433 4.572896 3.525244 10.582355 11.234601 10.948470 8.511563 7.677770 6.999841 2.314060 2.502738 0.000000 0.6772400 0.2725519 0.2002444 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= 191 191 191 191 192 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 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 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= 8515 NPrTT= 43764 LenC2= 7541 LenP2D= 24641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.07D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -840.390145201184 -840.417991457856 -0.027846256672 -840.592694060509 -0.174702602653 -840.610317097539 -0.017623037030 -840.628957559652 -0.018640462113 -840.630669233723 -0.001711674071 -840.630726048178 -0.000056814455 -840.630739522436 -0.000013474258 -840.630741859891 -0.000002337455 -840.630764243815 -0.000022383924 -840.630764307409 -0.000000063594 -840.630764472401 -0.000000164992 -840.630764649181 -0.000000176780 -840.630764658128 -0.000000008947 -840.630764658571 -0.000000000443 -840.630764658586 -0.000000000015 -840.630764658606 -0.000000000020 -840.630764659 17 8.377474057238e+02 -4.400268563895e+03 1.505724207134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.88505926e-01 -8.85296351e-01 -8.56883868e-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 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 -0.017616684 -0.001853894 0.002494523 -0.002711245 0.018083919 -0.001728089 -0.008689566 -0.004313573 0.003193219 0.003892941 -0.004775999 0.001878347 0.000296406 0.019221410 0.006530155 0.019201103 0.011474189 -0.003799824 -0.000566161 -0.017335933 0.002852776 0.002845308 0.004928872 -0.001687121 0.017700340 0.001833684 -0.003944141 -0.000099582 0.014417336 -0.003167200 0.003540771 0.003032129 0.000864804 -0.002876963 0.005502717 -0.000110282 -0.018002946 -0.013819066 -0.004103757 0.012909081 0.006268416 -0.001144543 -0.001254882 -0.011609714 0.001636349 0.012965387 -0.012510192 0.001873713 0.004752470 0.001696406 -0.001017188 0.000900228 0.002187192 -0.001335912 -0.006890098 0.004411289 0.000190666 -0.006793389 0.004497735 0.001175527 0.003623080 0.000531917 0.002097191 -0.001221380 0.000301564 0.001991929 -0.004949578 0.001161931 0.003294752 -0.008462434 -0.001724230 0.001423936 -0.005785886 0.000639015 -0.001971979 -0.001210621 -0.005964040 -0.000061030 -0.000752781 -0.008279296 -0.000512899 -0.003049311 -0.005018346 -0.002358562 -0.002114451 -0.007045918 -0.001115802 -0.002529883 -0.007064544 -0.002999801 0.012950727 0.001125021 -0.000439754 0.019221410 0.007087191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.652039007349 -840.652243054944 -0.000204047596 -840.652240408877 0.000002646067 -840.652244744687 -0.000004335809 -840.652360255800 -0.000115511114 -840.652360303676 -0.000000047876 -840.652360534541 -0.000000230865 -840.652360623813 -0.000000089273 -840.652360651607 -0.000000027793 -840.652360652056 -0.000000000450 -840.652360652066 -0.000000000009 -840.652360652092 -0.000000000026 -840.652360652 12 8.368119307572e+02 -4.363335242289e+03 1.487758960736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816436 -18.810383 -18.796665 -18.775463 -18.751760 -10.020454 -9.975454 -9.971197 -9.969244 -9.960719 -9.947716 -9.943168 -9.932666 -9.919477 -9.908909 -9.898909 -9.896316 -1.030632 -0.974375 -0.947164 -0.943550 -0.914599 -0.788041 -0.726279 -0.696105 -0.684969 -0.645817 -0.631661 -0.622488 -0.588363 -0.557669 -0.550882 -0.503934 -0.480386 -0.472519 -0.469216 -0.457967 -0.442259 -0.441167 -0.424685 -0.412463 -0.403805 -0.399951 -0.393461 -0.383679 -0.374277 -0.364603 -0.356394 -0.349006 -0.331512 -0.329719 -0.315408 -0.309164 -0.305077 -0.298786 -0.278330 -0.272692 -0.264015 -0.229424 -0.221204 -0.210127 -0.190463 -0.174858 -0.062162 -0.029359 0.008940 0.015523 0.035798 0.052893 0.057777 0.060787 0.070706 0.095580 0.104378 0.110782 0.112848 0.120416 0.132687 0.134630 0.142379 0.155754 0.166342 0.169686 0.175779 0.178680 0.180124 0.188934 0.189820 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41.574178 29.116558 29.116326 29.116811 29.117497 29.119491 15.959514 15.955283 15.952934 15.953308 15.955628 15.958404 15.959800 15.958490 15.954461 15.953478 15.954256 15.955281 2.299873 2.491092 2.644238 2.755657 2.545108 1.634679 1.636665 1.779173 1.699172 1.658895 1.698303 1.697077 1.876175 1.667282 1.808350 1.465041 1.614973 1.685395 1.393287 1.445148 1.565969 1.569716 1.612931 1.285192 1.319357 1.542930 1.242180 1.406288 1.261124 1.356446 1.233281 1.759330 1.765050 2.228660 1.449269 2.035631 1.460983 2.102515 1.682419 2.030236 2.186124 2.023902 1.943122 2.117063 1.862375 1.810771 1.551663 1.804441 2.175027 1.775486 2.089732 2.203230 1.468236 2.077635 2.201224 1.292727 1.478334 1.704375 1.470801 1.453014 1.520682 1.399667 1.555285 1.596637 1.449696 1.503913 1.506814 1.457813 1.151824 1.489808 1.714894 2.546375 1.727603 1.621691 1.848087 1.327883 1.260317 1.481966 1.342446 1.513365 1.585672 1.562397 1.438452 1.527022 1.712823 1.939274 1.752386 1.629036 1.813602 1.622310 1.583549 1.853335 1.826775 1.638647 2.080404 1.698088 1.876373 1.959799 2.126607 2.042634 2.031646 2.239833 2.120365 1.648210 2.088453 1.665482 1.642080 2.147347 2.133957 2.291570 1.848989 2.792385 2.542754 2.114858 3.244291 2.514525 2.204826 2.462072 2.430464 2.659397 2.524057 2.493673 2.476680 2.630546 2.681315 2.643917 2.780058 2.541415 3.029382 2.606241 2.910928 2.859298 2.881398 3.063346 2.707982 2.653740 2.740441 2.764177 2.889045 2.724151 2.844923 2.580901 2.650834 2.596472 2.577715 2.674399 2.949361 2.832380 2.852859 2.824566 2.824757 2.699521 2.985040 2.947652 2.957667 3.076551 2.916628 2.868743 2.844774 4.574066 5.296700 5.483641 5.524056 5.450989 57.407117 57.393604 57.403441 57.390737 57.391929 57.407225 57.403680 57.397480 57.398592 57.402337 57.398144 57.382937 105.853931 105.845772 105.840274 105.839385 105.840691 8.368119307572D+02 PT4365.100S 2018-04-16T06:52:17.000+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 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 -0.280187 -0.255415 -0.287271 -0.261016 -0.469354 0.020930 0.208065 0.462481 0.132160 0.006766 -0.569016 -0.206668 -0.292255 -0.200715 -0.513816 -0.502838 -0.385574 0.270080 0.234570 0.234443 0.250175 0.264545 0.239012 0.226622 0.238041 0.239712 0.217942 0.225949 0.205903 0.204873 0.341857 0.00000 -10.02045 -9.97545 -9.97120 -9.96924 -9.96072 -9.94772 -9.94317 -9.93267 -9.91948 -9.90891 -9.89891 -9.89632 -1.03063 -0.97438 -0.94716 -0.94355 -0.91460 -0.78804 -0.72628 -0.69611 -0.68497 -0.64582 -0.63166 -0.62249 -0.58836 -0.55767 -0.55088 -0.50393 -0.48039 -0.47252 -0.46922 -0.45797 -0.44226 -0.44117 -0.42469 -0.41246 -0.40381 -0.39995 -0.39346 -0.38368 -0.37428 -0.36460 -0.35639 -0.34901 -0.33151 -0.32972 -0.31541 -0.30916 -0.30508 -0.29879 -0.27833 -0.27269 -0.26401 -0.22942 -0.22120 -0.21013 -0.19046 -0.17486 -0.06216 -0.02936 0.00894 0.01552 0.03580 0.05289 0.05778 0.06079 0.07071 0.09558 0.10438 0.11078 0.11285 0.12042 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81644 -18.81038 -18.79666 -18.77546 -18.75176 -10.02045 -9.97545 -9.97120 -9.96924 -9.96072 -9.94772 -9.94317 -9.93267 -9.91948 -9.90891 -9.89891 -9.89632 -1.03063 -0.97438 -0.94716 -0.94355 -0.91460 -0.78804 -0.72628 -0.69611 -0.68497 -0.64582 -0.63166 -0.62249 -0.58836 -0.55767 -0.55088 -0.50393 -0.48039 -0.47252 -0.46922 -0.45797 -0.44226 -0.44117 -0.42469 -0.41246 -0.40381 -0.39995 -0.39346 -0.38368 -0.37428 -0.36460 -0.35639 -0.34901 -0.33151 -0.32972 -0.31541 -0.30916 -0.30508 -0.29879 -0.27833 -0.27269 -0.26401 -0.22942 -0.22120 -0.21013 -0.19046 -0.17486 -0.06216 -0.02936 0.00894 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28 29 30 31 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 -0.281273 -0.264427 -0.285444 -0.286867 -0.454456 0.060724 0.217416 0.536959 0.114186 -0.008093 -0.589774 -0.200160 -0.339667 -0.136451 -0.512529 -0.523428 -0.419189 0.253174 0.227460 0.242281 0.265634 0.228972 0.222129 0.233656 0.253923 0.262028 0.227663 0.217078 0.193689 0.203991 0.340796 0.00000 -6.26987689e-01 -2.26526107e-01 6.64987603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5936 -0.5758 1.6902 2.3933 -71.2461 -93.7460 -103.6218 -2.0959 1.0315 5.3388 18.2919 -4.2080 -14.0838 -2.0959 1.0315 5.3388 53.0209 -21.9074 -39.1982 -28.3294 25.5959 29.6657 -37.4578 -0.7928 -15.6491 16.3327 -3136.1495 -1797.0311 -275.1518 -44.3965 244.2960 -155.3869 103.7419 212.9566 81.9680 -919.6810 -839.8337 -363.8784 34.4966 49.0265 -57.2689 0 -840.6523607 6.496E-9 4.302E-5 13.5995437,-3.1285475,-10.4709963,-1.5582308,0.7669061,3.9692544 C01 [X(C12H14O5)] -0.6269877 -0.2265261 0.6649876 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-0.000018478 -0.000005048 0.000031220 -0.000009000 -0.000004354 -0.000015804 0.000019099 0.000001938 0.000008221 -0.000005213 0.000030009 0.000002922 -0.000026365 -0.000023910 224.1253999999999 AuxInfo=1/0/N:16,15,14,13,17,11,12,8,7,10,6,9,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:31OOOOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6;s4s8s9;s7s8;s1s2;s8;s13;s3;s4;s5s14;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286711 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:16,15,14,13,17,11,12,8,7,10,6,9,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:31OOOOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6;s4s8s9;s7s8;s1s2;s8;s13;s3;s4;s5s14;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15670.inp" -scrdir="/scratch/" chk=000286711-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 000286711 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 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 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 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 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| 0.000138 0.000047 0.037718 0.008514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.229403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.1120106689 198 464 198 63 63 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 0 224.1253999999999 AuxInfo=1/0/N:16,15,14,13,17,11,12,8,7,10,6,9,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:31OOOOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6;s4s8s9;s7s8;s1s2;s8;s13;s3;s4;s5s14;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388268 0.000000 3.115353 4.815660 0.000000 5.001257 5.596956 2.783817 0.000000 8.773227 7.484294 8.340402 6.082430 0.000000 1.427395 2.321209 2.497201 3.712704 7.470302 0.000000 2.329684 1.425611 3.770796 4.185560 6.588087 1.412244 0.000000 4.232859 3.775581 3.753607 2.433977 4.798494 2.824812 2.412295 0.000000 2.550551 3.650881 1.399496 2.462201 7.236536 1.403820 2.452534 2.507943 0.000000 3.792939 4.189589 2.424498 1.408989 5.950848 2.417718 2.778985 1.429584 1.437586 0.000000 3.653041 2.517963 4.292365 3.742517 5.228612 2.460991 1.387002 1.431304 2.895294 2.470478 0.000000 1.490466 1.476874 4.502412 5.988764 8.807697 2.298845 2.298328 4.658402 3.676519 4.648823 3.652515 0.000000 5.705992 5.051274 4.916976 2.798438 3.534490 4.297304 3.781920 1.473497 3.834409 2.495602 2.540949 6.067595 0.000000 6.598416 5.481699 6.208701 4.154694 2.408954 5.254732 4.431162 2.536386 5.035272 3.787873 3.050491 6.699602 1.363385 0.000000 2.976327 5.105724 1.477648 4.143494 9.650563 2.985706 4.371185 4.922561 2.460890 3.713508 5.194323 4.377262 6.179651 7.423413 0.000000 5.533405 6.415697 2.959217 1.480948 6.727653 4.414219 5.070811 3.532692 3.105553 2.454087 4.764898 6.692341 3.835972 5.132102 4.364253 0.000000 8.073685 6.971196 7.423604 5.052184 1.482940 6.707461 5.931068 3.920653 6.357770 5.012803 4.551689 8.199384 2.525651 1.502007 8.690470 5.905286 0.000000 4.487298 2.814463 5.383901 4.635164 4.741007 3.447150 2.160876 2.206355 3.986606 3.470118 1.091557 4.176703 2.799392 2.784988 6.258524 5.667696 4.226688 0.000000 2.123650 2.120842 4.901461 6.395933 9.295070 2.871490 2.875264 5.118945 4.146430 5.107337 4.130774 1.108221 6.491152 7.098993 4.565024 7.242246 8.573694 4.601529 0.000000 2.117292 2.112761 5.208383 6.842948 9.470269 3.150549 3.151955 5.516276 4.494632 5.508574 4.468525 1.099531 6.909268 7.490269 5.011921 7.399826 8.989150 4.898978 1.844066 0.000000 6.254151 5.933837 4.891403 2.331328 3.835743 4.828805 4.583324 2.171167 4.060567 2.623785 3.480121 6.812892 1.097116 2.122139 6.225125 3.254705 2.737725 3.872580 7.225846 7.672011 0.000000 6.449237 4.973738 6.585727 4.890939 2.673619 5.218232 4.155232 2.836285 5.293248 4.240365 2.798120 6.312659 2.156022 1.098429 7.699774 5.894758 2.198310 2.162029 6.703511 7.041914 3.114408 0.000000 3.134568 5.056430 2.131147 4.348717 9.714341 3.113620 4.361876 4.963743 2.740805 3.880952 5.165674 4.320203 6.199616 7.390624 1.105815 4.878766 8.651108 6.181612 4.246516 5.092101 6.287079 7.634289 0.000000 4.012093 6.188318 2.053856 4.555474 10.360964 4.034711 5.424026 5.745949 3.329293 4.425662 6.170812 5.432689 6.897062 8.196020 1.100098 4.517569 9.382281 7.250658 5.613781 5.996775 6.794517 8.567058 1.807605 0.000000 2.378103 4.719627 2.140168 4.878462 10.014633 2.871928 4.253449 5.276499 2.809734 4.215293 5.293168 3.782638 6.641646 7.812548 1.102538 5.040093 9.162065 6.312567 4.061853 4.231403 6.823470 7.960791 1.806298 1.811430 0.000000 5.090266 6.355660 2.286370 2.134702 7.698300 4.188751 5.109376 4.057511 2.872216 2.766636 5.102098 6.394491 4.662774 5.988671 3.577403 1.102496 6.887710 6.098303 6.948602 7.035333 4.220774 6.648819 4.254330 3.594525 4.226701 0.000000 6.545476 7.433402 3.790049 2.062276 7.002938 5.420826 6.059439 4.325858 4.070730 3.335395 5.654816 7.714105 4.349805 5.588721 5.084859 1.100762 6.127825 6.506527 8.201432 8.456457 3.537868 6.472856 5.526423 5.074149 5.872825 1.809848 0.000000 5.739125 6.380154 3.590763 2.133825 6.204090 4.611546 5.084121 3.511769 3.491354 2.747455 4.675429 6.802074 3.692306 4.860323 5.041587 1.107154 5.600304 5.477028 7.481125 7.415847 3.202277 5.586045 5.640568 5.277867 5.543350 1.813945 1.808758 0.000000 8.572779 7.356522 8.035934 5.705245 2.131790 7.230285 6.389169 4.519418 6.947476 5.642334 5.022331 8.592727 3.212561 2.151816 9.214155 6.707080 1.113912 4.596063 8.842260 9.430020 3.457389 2.579632 9.049362 9.932468 9.714626 7.671293 6.887100 6.524057 0.000000 8.352548 7.540106 7.276310 4.682908 2.147541 6.942290 6.368135 4.120226 6.370897 4.952484 5.039473 8.661635 2.646909 2.157253 8.597220 5.410155 1.110084 4.928089 9.047717 9.481582 2.389342 3.107618 8.598860 9.179278 9.166660 6.459312 5.455665 5.150209 1.804030 0.000000 9.735295 8.420870 9.232512 6.870777 0.991366 8.421906 7.536802 5.713166 8.156076 6.838204 6.166424 9.754354 4.387712 3.260513 10.546965 7.503073 2.034199 5.647957 10.206907 10.428433 4.572896 3.525244 10.582355 11.234600 10.948469 8.511562 7.677769 6.999840 2.314059 2.502737 0.000000 C12H14O5 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 0 224.1253999999999 AuxInfo=1/0/N:16,15,14,13,17,11,12,8,7,10,6,9,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:31OOOOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6;s4s8s9;s7s8;s1s2;s8;s13;s3;s4;s5s14;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6772401 0.2725519 0.2002444 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= 8515 NPrTT= 43764 LenC2= 7541 LenP2D= 24641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.07D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -840.429996401479 -840.444853282852 -0.014856881373 -840.614253516454 -0.169400233603 -840.629220006131 -0.014966489677 -840.650174813824 -0.020954807693 -840.652252650590 -0.002077836766 -840.652345828418 -0.000093177829 -840.652363435364 -0.000017606946 -840.652367491522 -0.000004056158 -840.652408557430 -0.000041065908 -840.652408515499 0.000000041931 -840.652408758172 -0.000000242673 -840.652408825055 -0.000000066883 -840.652408837964 -0.000000012910 -840.652408838676 -0.000000000712 -840.652408838745 -0.000000000068 -840.652408838722 0.000000000023 -840.652408839 17 8.368115971251e+02 -4.363334474882e+03 1.487758458249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 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= 8.86D-15 1.04D-09 XBig12= 6.35D+02 2.02D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.90D+02 2.31D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 7.82D-01 8.86D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 4.44D-04 1.39D-03. 68 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 5.43D-08 2.41D-05. 9 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 4.65D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 2.11D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.230 -1.685 166.902 -4.349 -0.356 82.031 445.999 -22.105 324.644 -16.860 -6.258 130.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1800.800S 2018-04-16T06:59:57.000+02:00 -18.81644 -18.81038 -18.79667 -18.77547 -18.75176 -10.02045 -9.97547 -9.97121 -9.96925 -9.96073 -9.94772 -9.94317 -9.93267 -9.91949 -9.90892 -9.89892 -9.89632 -1.03064 -0.97438 -0.94717 -0.94355 -0.91460 -0.78804 -0.72628 -0.69611 -0.68497 -0.64582 -0.63166 -0.62249 -0.58837 -0.55768 -0.55089 -0.50394 -0.48039 -0.47252 -0.46922 -0.45797 -0.44226 -0.44117 -0.42469 -0.41247 -0.40381 -0.39995 -0.39346 -0.38368 -0.37428 -0.36461 -0.35640 -0.34901 -0.33152 -0.32972 -0.31541 -0.30917 -0.30508 -0.29879 -0.27834 -0.27269 -0.26402 -0.22943 -0.22121 -0.21013 -0.19047 -0.17486 -0.06218 -0.02936 0.00892 0.01551 0.03580 0.05288 0.05777 0.06078 0.07071 0.09557 0.10438 0.11078 0.11284 0.12041 0.13267 0.13463 0.14237 0.15574 0.16633 0.16968 0.17578 0.17867 0.18011 0.18892 0.18982 0.19744 0.20886 0.21437 0.22399 0.22756 0.23455 0.23963 0.24749 0.26188 0.26809 0.27502 0.28245 0.28752 0.29559 0.30002 0.30336 0.31000 0.31400 0.32337 0.33373 0.33555 0.34448 0.35765 0.37154 0.37757 0.38574 0.39340 0.40180 0.40789 0.42305 0.43544 0.44481 0.46644 0.46749 0.48067 0.49458 0.50519 0.53094 0.54170 0.55559 0.56668 0.59457 0.60355 0.61954 0.65517 0.66667 0.68111 0.72328 0.73949 0.74636 0.76746 0.77390 0.77941 0.81040 0.81200 0.82639 0.83388 0.85409 0.86282 0.87689 0.89410 0.90755 0.91992 0.94180 0.94824 0.95964 0.97367 1.00584 1.02503 1.03339 1.05438 1.06422 1.07207 1.08420 1.09291 1.11046 1.13107 1.14210 1.17160 1.17918 1.18930 1.19674 1.21659 1.24580 1.25287 1.30793 1.37990 1.44783 1.62567 1.70399 1.74836 1.77413 1.79736 22.26246 22.45677 22.48392 22.51256 22.53187 22.55369 22.57112 22.61440 22.67392 22.72430 22.75097 22.79473 41.47335 41.51700 41.54109 41.56046 41.57417 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 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 -0.281191 -0.264392 -0.285461 -0.286897 -0.454476 0.060583 0.217453 0.536572 0.114499 -0.008113 -0.589629 -0.200159 -0.339792 -0.136562 -0.512534 -0.523520 -0.419098 0.253175 0.227444 0.242280 0.265758 0.229011 0.222143 0.233657 0.253959 0.262039 0.227690 0.217103 0.193686 0.203979 0.340791 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 O O O O O C C C C C C C C C C C C -0.281191 -0.264392 -0.285461 -0.286897 -0.113685 0.060583 0.217453 0.536572 0.114499 -0.008113 -0.336454 0.269565 -0.074034 0.092448 0.197225 0.183313 -0.021433 0.00000 -7.13979629e-01 1.96535869e-01 -5.81482956e-01 2.48230188e+02 -1.68518302e+00 1.66901649e+02 -4.34889865e+00 -3.55515934e-01 8.20314240e+01 -1.8743 -0.0001 0.0001 0.0005 4.7449 9.0416 29.7299 43.2228 63.9766 1 2 3 4 5 6 7 8 9 10 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