Gaussian 09 GINC-KIMIK2030 CBGUSER 000277259 EM64L-G09RevD.01 20-Mar-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 222.1805999999999 0 1 AuxInfo=1/0/N:12,13,15,18,10,11,14,8,16,17,5,4,7,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2/rA:29NN2N1C3C3C3C3CC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s2s6;s5;s7;s10;s11s12;s9;s14;s3s8;s2;s15s17;s1;s8;s8;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23797.inp" -scrdir="/scratch/" chk=000277259.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 000277259 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 6 7 19 9 17 16 5 6 8 7 10 9 11 16 20 21 14 12 22 13 23 13 24 25 15 26 18 27 18 28 29 1.4216 1.3996 1.0015 1.3668 1.3558 1.1558 1.4431 1.3955 1.4884 1.4345 1.4107 1.4666 1.4126 1.4542 1.1191 1.1253 1.4124 1.382 1.0893 1.3813 1.0842 1.4224 1.0886 1.0901 1.3969 1.0866 1.397 1.0907 1.4049 1.0976 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 5 5 6 4 4 7 1 1 4 1 1 5 4 4 4 16 16 20 2 2 6 5 5 12 7 7 13 10 10 13 11 11 12 9 9 15 14 14 18 2 2 18 15 15 17 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 7 19 19 17 6 8 8 7 10 10 4 9 9 5 11 11 16 20 21 20 21 21 6 14 14 12 22 22 13 23 23 13 24 24 12 25 25 15 26 26 18 27 27 18 28 28 17 29 29 108.5444 125.0311 126.1462 118.4914 107.6175 125.2853 127.0794 107.2108 133.8973 118.8912 108.7904 119.9913 131.2036 107.8259 130.0154 122.1549 112.5239 109.5492 110.5207 109.81 108.6085 105.5922 116.9446 121.6761 121.3792 118.8194 119.8421 121.3373 117.0418 120.965 121.9931 121.4444 120.1026 118.4523 121.6481 119.9476 118.4042 118.9116 120.9387 120.1349 119.6537 120.0721 120.2739 122.9011 115.7266 121.3721 118.3517 121.062 120.5858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 3 3 16 16 8 8 10 10 -1 -2 180.6618 estimate D2E/DX2|estimate D2E/DX2 179.5048 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 7 7 19 19 6 6 19 19 17 17 9 9 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 10 10 4 4 7 7 1 1 4 4 1 1 5 5 2 2 6 6 5 5 22 22 7 7 23 23 10 10 24 24 9 9 26 26 14 14 27 27 2 2 28 28 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 6 6 6 6 7 7 7 7 9 9 17 17 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 4 9 4 9 5 11 5 11 6 14 18 28 7 10 7 10 1 9 1 9 16 20 21 16 20 21 1 11 1 11 12 22 12 22 2 14 2 14 13 23 13 23 15 26 15 26 13 24 13 24 12 25 12 25 11 25 11 25 18 27 18 27 17 29 17 29 15 29 15 29 -0.496 -179.2501 -174.7401 6.5058 0.9693 -179.7406 175.1324 -5.5776 179.0099 -1.0646 0.0112 -179.8069 0.7639 -179.5549 179.3157 -1.003 -0.177 178.3887 -178.6953 -0.1296 48.3941 -74.0575 170.0004 -133.3361 104.2124 -11.7298 -1.0675 179.5747 179.1948 -0.1629 -179.6435 -0.0405 0.0088 179.6117 -150.6397 29.4346 30.9281 -148.9976 -179.0233 1.0874 0.1784 -179.7109 1.2349 -177.3681 -178.8429 2.5541 0.1214 179.797 -179.4754 0.2002 -0.0456 -179.9226 179.8424 -0.0345 -0.1052 179.7736 -179.7861 0.0927 -0.3406 179.8745 178.2739 -1.511 -0.6479 179.6233 179.1366 -0.5922 0.8446 -179.4252 -179.3473 0.3828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 44367 LenC2= 7681 LenP2D= 25716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.85D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00267 0.00801 0.01443 0.01645 0.01699 0.01755 0.01815 0.01903 0.01968 0.01970 0.02015 0.02048 0.02073 0.02076 0.02108 0.02130 0.02134 0.02150 0.02189 0.02203 0.02747 0.03289 0.06222 0.07373 0.08055 0.08703 0.13204 0.15771 0.15821 0.15955 0.15991 0.16000 0.16002 0.16007 0.16026 0.16133 0.16685 0.20545 0.21952 0.22044 0.22343 0.22601 0.23167 0.23710 0.24533 0.24818 0.25023 0.26048 0.29810 0.31156 0.31590 0.33400 0.33958 0.34727 0.34804 0.34883 0.34962 0.35151 0.35200 0.35426 0.35701 0.36404 0.37363 0.37722 0.40901 0.41151 0.41551 0.41984 0.43250 0.43639 0.44454 0.44737 0.45421 0.46757 0.47356 0.47729 0.48872 0.50281 0.52592 1.11148 RFO step: Lambda=-2.24034218D-08. 1 2 0.00083954 0.00000039 0.00000026 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.67125 2.63705 1.92175 2.60677 2.56891 2.25584 2.73294 2.66287 2.86262 2.71979 2.68696 2.77485 2.66883 2.79117 2.09579 2.09038 2.69655 2.65774 2.06957 2.66254 2.07028 2.69940 2.06978 2.07046 2.66193 2.06961 2.67205 2.06935 2.67230 2.07128 2.06695 1.91745 2.17991 2.17952 2.06969 1.87486 2.19701 2.21131 1.87476 2.32899 2.07944 1.88676 2.10686 2.28935 1.87083 2.27594 2.13640 1.98184 1.92401 1.89121 1.88163 1.91727 1.86445 2.04708 2.11109 2.12502 2.07170 2.10715 2.10427 2.04622 2.12579 2.11115 2.11492 2.08982 2.07844 2.11757 2.08428 2.08132 2.08722 2.11063 2.08480 2.08136 2.09712 2.10462 2.15896 2.01804 2.10618 2.05767 2.12229 2.10317 3.15186 3.13725 0.00695 3.12851 3.03281 -0.12881 -0.01283 3.12382 -3.03872 0.09793 -3.12788 0.01346 0.01125 -3.13260 -0.00954 3.13258 3.13079 -0.01028 0.00181 -3.11691 -3.13851 0.02596 1.03924 -1.07407 -3.10871 -2.10386 2.06601 0.03137 0.01367 -3.12346 -3.12836 0.01769 3.12723 -0.02675 -0.01379 3.11541 2.89926 -0.24208 -0.26762 2.87423 3.13737 0.00252 -0.00982 3.13852 -0.02577 3.08022 3.11556 -0.06164 0.00306 3.13953 -3.12617 0.01031 -0.00145 -3.13726 3.13346 -0.00235 0.00482 3.14064 -3.13169 0.00413 0.01345 -3.14130 -3.09306 0.03537 0.00963 3.14052 -3.11875 0.01214 -0.02292 3.12926 3.12104 -0.00997 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00001 0.00006 -0.00003 0.00003 0.00008 0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00008 -0.00004 -0.00001 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00007 0.00003 0.00000 -0.00005 -0.00021 0.00026 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00006 0.00008 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00006 -0.00008 0.00000 0.00007 -0.00008 0.00002 0.00009 -0.00011 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00018 0.00002 0.00019 -0.00006 0.00011 0.00004 0.00008 0.00012 0.00017 0.00000 0.00003 0.00003 -0.00005 0.00009 0.00006 0.00024 0.00022 -0.00007 -0.00026 -0.00022 -0.00042 0.00027 0.00026 0.00017 0.00045 0.00045 0.00036 -0.00008 -0.00011 -0.00006 -0.00009 0.00005 -0.00003 0.00002 -0.00005 0.00095 0.00093 0.00117 0.00114 0.00007 0.00002 0.00011 0.00007 -0.00005 0.00014 -0.00002 0.00018 0.00003 0.00002 0.00010 0.00009 -0.00006 -0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00019 -0.00013 0.00005 0.00014 -0.00001 0.00008 -0.00007 -0.00016 0.00001 -0.00008 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00005 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00006 -0.00002 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00004 0.00001 0.00010 -0.00011 0.00001 0.00002 -0.00002 0.00000 0.00008 -0.00008 -0.00001 0.00000 0.00002 -0.00004 0.00003 0.00004 -0.00003 0.00001 -0.00002 -0.00009 0.00002 0.00007 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00021 -0.00014 -0.00008 -0.00098 -0.00091 0.00016 0.00018 0.00099 0.00101 -0.00008 -0.00008 0.00000 0.00001 0.00003 -0.00009 0.00008 -0.00004 0.00007 -0.00001 0.00002 -0.00006 -0.00044 -0.00040 -0.00042 -0.00038 -0.00034 -0.00036 -0.00012 -0.00013 -0.00002 -0.00004 0.00018 0.00008 0.00005 -0.00004 0.00028 0.00029 0.00036 0.00037 -0.00001 -0.00001 0.00001 0.00001 0.00009 0.00007 0.00009 0.00007 -0.00004 -0.00002 0.00006 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00009 0.00000 -0.00007 -0.00005 -0.00009 0.00002 -0.00002 0.00006 0.00010 0.00005 0.00009 -0.00005 0.00003 -0.00002 0.00008 -0.00005 -0.00002 0.00008 0.00000 -0.00006 -0.00002 0.00000 -0.00003 0.00000 0.00005 0.00001 0.00001 -0.00008 -0.00004 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00010 -0.00002 -0.00004 -0.00004 -0.00011 0.00015 0.00002 0.00001 -0.00002 0.00002 0.00011 -0.00013 -0.00002 -0.00001 0.00003 -0.00006 0.00003 0.00004 -0.00001 -0.00005 0.00006 -0.00011 0.00000 0.00011 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00003 -0.00006 -0.00001 0.00006 -0.00005 0.00003 0.00005 -0.00008 -0.00002 -0.00004 0.00006 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00005 -0.00002 0.00039 -0.00013 0.00011 -0.00104 -0.00081 0.00020 0.00026 0.00112 0.00118 -0.00007 -0.00005 0.00003 -0.00003 0.00012 -0.00002 0.00033 0.00018 0.00000 -0.00027 -0.00021 -0.00048 -0.00018 -0.00014 -0.00025 0.00007 0.00010 0.00000 -0.00019 -0.00025 -0.00008 -0.00013 0.00022 0.00006 0.00007 -0.00010 0.00124 0.00121 0.00153 0.00151 0.00006 0.00001 0.00012 0.00007 0.00005 0.00021 0.00007 0.00024 -0.00001 0.00000 0.00016 0.00016 -0.00006 -0.00008 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00019 -0.00019 0.00001 0.00006 0.00001 0.00006 -0.00001 -0.00006 0.00006 0.00000 2.67119 2.63708 1.92173 2.60684 2.56886 2.25582 2.73302 2.66287 2.86256 2.71977 2.68696 2.77482 2.66883 2.79122 2.09580 2.09039 2.69646 2.65770 2.06954 2.66249 2.07026 2.69939 2.06978 2.07045 2.66195 2.06959 2.67197 2.06933 2.67233 2.07129 2.06693 1.91747 2.17981 2.17949 2.06965 1.87483 2.19690 2.21146 1.87478 2.32899 2.07942 1.88678 2.10697 2.28921 1.87081 2.27593 2.13643 1.98178 1.92404 1.89124 1.88162 1.91722 1.86451 2.04696 2.11109 2.12513 2.07169 2.10717 2.10426 2.04621 2.12577 2.11119 2.11494 2.08985 2.07838 2.11756 2.08434 2.08127 2.08725 2.11068 2.08472 2.08135 2.09708 2.10468 2.15899 2.01806 2.10613 2.05768 2.12234 2.10312 3.15184 3.13764 0.00682 3.12862 3.03177 -0.12962 -0.01263 3.12408 -3.03760 0.09911 -3.12795 0.01341 0.01128 -3.13263 -0.00942 3.13256 3.13112 -0.01009 0.00181 -3.11718 -3.13871 0.02548 1.03906 -1.07422 -3.10896 -2.10379 2.06611 0.03137 0.01348 -3.12371 -3.12844 0.01756 3.12745 -0.02670 -0.01372 3.11532 2.90049 -0.24087 -0.26609 2.87574 3.13743 0.00253 -0.00969 3.13859 -0.02572 3.08043 3.11563 -0.06140 0.00305 3.13953 -3.12601 0.01047 -0.00151 -3.13733 3.13345 -0.00237 0.00482 3.14066 -3.13169 0.00414 0.01343 -3.14132 -3.09326 0.03518 0.00964 3.14057 -3.11874 0.01220 -0.02293 3.12919 3.12109 -0.00997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.004044 0.000840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.027346e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 6 7 19 9 17 16 5 6 8 7 10 9 11 16 20 21 14 12 22 13 23 13 24 25 15 26 18 27 18 28 29 1.4136 1.3955 1.0169 1.3794 1.3594 1.1937 1.4462 1.4091 1.5148 1.4393 1.4219 1.4684 1.4123 1.477 1.109 1.1062 1.427 1.4064 1.0952 1.409 1.0955 1.4285 1.0953 1.0956 1.4086 1.0952 1.414 1.0951 1.4141 1.0961 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 9 5 5 6 4 4 7 1 1 4 1 1 5 4 4 4 16 16 20 2 2 6 5 5 12 7 7 13 10 10 13 11 11 12 9 9 15 14 14 18 2 2 18 15 15 17 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 7 19 19 17 6 8 8 7 10 10 4 9 9 5 11 11 16 20 21 20 21 21 6 14 14 12 22 22 13 23 23 13 24 24 12 25 25 15 26 26 18 27 27 18 28 28 17 29 29 109.8619 124.8999 124.8771 118.5844 107.4218 125.8793 126.6989 107.4159 133.441 119.143 108.1034 120.7142 131.1699 107.1909 130.4016 122.407 113.551 110.2378 108.3581 107.8094 109.8515 106.8254 117.2888 120.9565 121.7547 118.6995 120.7309 120.5657 117.24 121.7989 120.9599 121.1759 119.7377 119.0858 121.3278 119.4202 119.2511 119.5889 120.93 119.45 119.2534 120.1562 120.586 123.6993 115.6254 120.6752 117.8959 121.5985 120.5028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 3 16 8 10 -1 180.5882 -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 7 7 19 19 6 6 19 19 17 17 9 9 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 10 10 4 4 7 7 1 1 4 4 1 1 5 5 2 2 6 6 5 5 22 22 7 7 23 23 10 10 24 24 9 9 26 26 14 14 27 27 2 2 28 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 6 6 6 6 7 7 7 7 9 9 17 17 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 4 9 4 9 5 11 5 11 6 14 18 28 7 10 7 10 1 9 1 9 16 20 21 16 20 21 1 11 1 11 12 22 12 22 2 14 2 14 13 23 13 23 15 26 15 26 13 24 13 24 12 25 12 25 11 25 11 25 18 27 18 27 17 29 17 29 15 29 15 0.398 179.2506 173.7672 -7.3802 -0.7348 178.9819 -174.1059 5.6109 -179.2142 0.7712 0.6444 -179.4847 -0.5464 179.4838 179.3811 -0.5888 0.1035 -178.586 -179.8232 1.4873 59.5438 -61.5399 -178.1161 -120.5425 118.3737 1.7976 0.7833 -178.9612 -179.2417 1.0138 179.1769 -1.5329 -0.7902 178.5 166.1153 -13.8699 -15.3336 164.6812 179.7581 0.1445 -0.5624 179.824 -1.4763 176.4834 178.5084 -3.5319 0.1753 179.882 -179.1161 0.5906 -0.0829 -179.7515 179.5341 -0.1345 0.2762 179.9453 -179.4324 0.2367 0.7706 -179.9831 -177.2195 2.0268 0.5518 179.9383 -178.6912 0.6953 -1.3132 179.2933 178.8222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:12,13,15,18,10,11,14,8,16,17,5,4,7,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2/rA:29NN2N1C3C3C3C3CC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s2s6;s5;s7;s10;s11s12;s9;s14;s3s8;s2;s15s17;s1;s8;s8;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665573 0.000000 5.529432 5.096920 0.000000 2.290554 3.069805 3.471100 0.000000 2.290423 4.415396 3.813596 1.443085 0.000000 1.421618 2.415732 4.677929 1.395549 2.291093 0.000000 1.399643 4.670611 5.112088 2.316312 1.434494 2.290337 0.000000 3.739469 3.135734 2.609946 1.488357 2.603665 2.582128 3.757793 0.000000 2.501273 1.366802 5.476042 2.606726 3.738269 1.466613 3.674851 3.260104 0.000000 3.614758 5.672384 3.680180 2.625917 1.410660 3.686775 2.450124 3.286990 5.112645 0.000000 2.548898 6.047397 6.062967 3.668306 2.491985 3.677099 1.412572 5.044225 5.002094 2.868104 0.000000 4.149484 6.806525 4.867648 3.812621 2.404026 4.626454 2.770282 4.648987 6.092256 1.381979 2.448082 0.000000 3.734559 6.963076 5.932304 4.216198 2.804087 4.620911 2.382796 5.372001 6.044891 2.446198 1.381346 1.422371 0.000000 2.977865 2.427050 6.872023 3.803928 4.727927 2.510605 4.323910 4.568856 1.412424 6.125330 5.476056 6.947189 6.671363 0.000000 4.347576 2.806230 7.769235 4.990574 6.043808 3.775569 5.704160 5.509426 2.419472 7.435751 6.854398 8.313536 8.060383 1.396859 0.000000 4.635533 4.140649 1.155784 2.447084 3.062587 3.664781 4.366618 1.454228 4.439851 3.256145 5.475334 4.584971 5.533206 5.817828 6.736178 0.000000 4.795525 1.355760 6.226709 4.410464 5.756245 3.662867 5.923002 4.356730 2.339690 7.023150 7.271284 8.151053 8.256545 2.755333 2.406054 5.323128 0.000000 5.113619 2.425068 7.500385 5.249482 6.491232 4.236881 6.400086 5.434772 2.770960 7.839197 7.662190 8.860892 8.782128 2.415278 1.396951 6.538004 1.404874 0.000000 1.001511 4.017496 6.452058 3.249438 3.259206 2.158372 2.148411 4.656972 2.768914 4.529590 2.912918 4.899903 4.245903 2.805661 4.098930 5.572059 4.959845 5.034177 0.000000 4.274886 3.813175 3.166326 2.140641 3.014644 3.200196 4.204275 1.119120 3.836357 3.485473 5.412764 4.821433 5.633715 4.982227 5.904762 2.114310 4.921578 5.892555 5.198876 0.000000 4.097359 2.334910 3.151695 2.157725 3.510347 2.733864 4.452254 1.125314 2.870065 4.359873 5.820340 5.699685 6.311968 4.184893 4.890216 2.103688 3.409163 4.588025 4.885761 1.787671 0.000000 4.459659 5.902928 3.003729 2.954809 2.169265 4.236956 3.441434 3.094325 5.559321 1.089268 3.957349 2.159203 3.440169 6.688502 7.925260 2.748548 7.233525 8.176465 5.423539 3.159233 4.206736 0.000000 2.873963 6.513623 7.055460 4.492373 3.474392 4.210341 2.178731 5.934285 5.367392 3.952295 1.084215 3.440910 2.161164 5.598717 6.930125 6.445554 7.641101 7.863837 2.859697 6.326710 6.611784 5.041536 0.000000 5.237702 7.774628 5.224653 4.746546 3.397687 5.664925 3.858340 5.391691 7.125919 2.145733 3.414178 1.088646 2.164196 8.013339 9.373766 5.131222 9.126339 9.886923 5.982585 5.475482 6.482566 2.494520 4.317465 0.000000 4.668261 8.012542 6.870166 5.305568 3.893410 5.658769 3.383094 6.451122 7.057515 3.414119 2.144746 2.164872 1.090122 7.598817 8.984908 6.552779 9.290653 9.766361 5.046325 6.684354 7.400244 4.316575 2.500105 2.459590 0.000000 2.723863 3.408401 7.380767 4.063229 4.700292 2.753828 4.037508 5.055920 2.180309 6.065219 5.003841 6.710192 6.259593 1.086606 2.157765 6.320525 3.841453 3.401916 2.336722 5.378080 4.879869 6.753401 4.981571 7.782674 7.105238 0.000000 5.027727 3.896952 8.829766 5.929610 6.883728 4.666144 6.399481 6.523587 3.413362 8.276861 7.435166 9.066812 8.696150 2.160524 1.090742 7.783536 3.402623 2.162753 4.617196 6.853941 5.943154 8.826302 7.379887 10.136922 9.560385 2.489062 0.000000 5.709093 2.081956 6.246801 5.028854 6.417942 4.497594 6.741284 4.695099 3.311702 7.592803 8.109478 8.788952 9.013221 3.852098 3.414850 5.463166 1.097554 2.187174 5.941949 5.270401 3.630294 7.675396 8.543563 9.713327 10.064254 4.937888 4.331738 0.000000 6.180572 3.400250 8.393408 6.311012 7.572120 5.322968 7.480609 6.403726 3.857549 8.912249 8.728934 9.945830 9.863238 3.408536 2.167978 7.466122 2.170119 1.087032 6.047180 6.830386 5.487587 9.220752 8.895105 10.968961 10.840958 4.312047 2.507743 2.529374 0.000000 0.7597437 0.2859321 0.2129782 -9.95133 -9.94498 -9.93918 -9.93553 -9.93248 -9.93196 -9.92878 -9.91709 -9.90790 -9.90752 -9.90303 -9.90029 -9.89667 -0.90974 -0.88545 -0.83988 -0.77612 -0.75595 -0.74968 -0.72616 -0.68821 -0.67396 -0.65694 -0.60075 -0.59283 -0.56163 -0.54194 -0.52929 -0.50265 -0.47928 -0.46117 -0.45389 -0.44661 -0.42866 -0.41732 -0.41346 -0.39979 -0.39125 -0.38880 -0.38215 -0.37125 -0.36874 -0.35967 -0.34169 -0.31975 -0.30780 -0.30608 -0.28796 -0.28537 -0.28296 -0.27858 -0.26544 -0.24907 -0.21833 -0.20384 -0.18927 -0.08565 -0.07317 -0.03203 -0.01416 0.00775 0.01539 0.02821 0.04840 0.07530 0.08421 0.09159 0.10233 0.11505 0.11796 0.12142 0.12984 0.13316 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15911 0.83113 0.82219 0.74518 0.97232 1.01350 1.13982 0.17639 0.21415 0.42608 1.15972 0.83032 0.88443 0.75545 0.98420 1.10838 0.84320 -0.02939 0.22816 0.28487 1.16033 0.82968 0.94539 0.72240 0.88912 0.97708 0.88692 0.20608 0.18035 0.19982 1.17424 0.81389 0.74266 0.39468 0.90154 0.88489 0.84338 -0.10744 -0.07299 0.17940 1.17427 0.81381 0.74879 0.45079 0.92717 0.89102 0.82357 -0.07868 -0.07671 0.18721 1.17431 0.81383 0.75346 0.39562 0.89870 0.84132 0.85018 -0.07986 -0.03012 0.19753 1.17433 0.81390 0.76062 0.31054 0.84230 0.91702 0.83424 -0.03090 -0.00058 0.17659 1.17412 0.81421 0.71869 0.70809 0.95634 0.85939 0.92038 0.20483 0.08142 0.15597 1.17435 0.81382 0.76413 0.41498 0.91521 0.89160 0.78276 -0.05303 0.05479 0.21072 1.17433 0.81398 0.75158 0.54628 0.91796 0.93554 0.78358 0.03454 0.18090 0.23640 1.17429 0.81412 0.74671 0.51672 0.91345 0.92477 0.81413 0.03414 0.18520 0.24791 1.17436 0.81412 0.75228 0.52125 0.94156 0.89756 0.78781 0.13009 0.02528 0.22420 1.17439 0.81414 0.75535 0.52069 0.93524 0.90318 0.78003 0.07554 0.03043 0.22052 1.17432 0.81402 0.75189 0.51016 0.93331 0.92464 0.78129 0.03095 0.15046 0.23786 1.17441 0.81410 0.75894 0.51624 0.93085 0.93986 0.74179 0.00489 0.10146 0.21960 1.17460 0.81370 0.78287 0.30794 0.82620 0.88901 0.82742 0.18463 0.16196 0.18778 1.17442 0.81413 0.77033 0.49552 0.87810 0.95517 0.75266 0.14493 0.17886 0.21268 1.17436 0.81415 0.75598 0.50500 0.95032 0.90993 0.76911 0.14129 -0.06919 0.22803 0.50045 0.19076 0.49889 0.24533 0.48659 0.21369 0.51680 0.23028 0.51990 0.24162 0.51883 0.25189 0.51848 0.25439 0.51906 0.23925 0.51703 0.23971 0.51555 0.23624 0.51611 0.24402 -3.6244 6.4788 -1.5398 7.5817 -85.2155 -108.1825 -106.7082 2.9139 -0.0604 9.1144 14.8199 -8.1471 -6.6728 2.9139 -0.0604 9.1144 -74.4397 123.2144 7.8600 -46.2797 25.2086 3.7638 -8.3444 -4.1744 -10.8397 17.9646 -3962.7282 -2117.5792 -209.6856 154.0867 -47.1203 308.1415 36.3097 -60.8375 -42.2953 -1027.9962 -900.9537 -340.3686 1.3457 -14.4544 69.2485 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 0 222.1805999999999 AuxInfo=1/0/N:12,13,15,18,10,11,14,8,16,17,5,4,7,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2/rA:29NN2N1C3C3C3C3CC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s2s6;s5;s7;s10;s11s12;s9;s14;s3s8;s2;s15s17;s1;s8;s8;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720302 0.000000 5.561606 5.140213 0.000000 2.285104 3.048173 3.562988 0.000000 2.281662 4.422939 4.036007 1.446211 0.000000 1.413563 2.432355 4.673856 1.409129 2.301626 0.000000 1.395468 4.719241 5.279665 2.325717 1.439252 2.299103 0.000000 3.758558 3.046206 2.670724 1.514834 2.637077 2.613747 3.795710 0.000000 2.504921 1.379442 5.344019 2.620308 3.750265 1.468387 3.686047 3.282992 0.000000 3.619804 5.677199 4.034609 2.634612 1.421881 3.707844 2.467062 3.317475 5.134519 0.000000 2.548840 6.106011 6.291385 3.677983 2.498938 3.684232 1.412285 5.083730 5.010974 2.889086 0.000000 4.171874 6.852208 5.256830 3.843641 2.433181 4.665456 2.798317 4.704332 6.133091 1.406414 2.473569 0.000000 3.759297 7.031649 6.257956 4.245481 2.828803 4.655583 2.408586 5.427838 6.081923 2.469513 1.408957 1.428461 0.000000 2.955936 2.442147 6.550737 3.870859 4.773413 2.529389 4.326320 4.680142 1.426951 6.190902 5.460780 7.012516 6.705664 0.000000 4.356402 2.832544 7.432025 5.060224 6.097986 3.807874 5.726543 5.612631 2.450601 7.508019 6.860998 8.390056 8.111300 1.408631 0.000000 4.649287 4.124186 1.193739 2.502866 3.211821 3.653773 4.476665 1.477026 4.340611 3.480470 5.621972 4.831833 5.743259 5.634326 6.547106 0.000000 4.847619 1.359408 6.178566 4.403648 5.769861 3.680994 5.970079 4.294078 2.354838 7.035206 7.327578 8.200826 8.326052 2.764070 2.422837 5.255105 0.000000 5.159360 2.445593 7.280142 5.289852 6.534441 4.271915 6.447444 5.464714 2.804257 7.890098 7.708023 8.934289 8.855082 2.435213 1.413986 6.396599 1.414122 0.000000 1.016944 4.112624 6.514842 3.260573 3.261885 2.162698 2.145799 4.691214 2.781744 4.543809 2.903854 4.923653 4.265826 2.732733 4.076149 5.612393 5.048794 5.089553 0.000000 4.342481 3.676102 3.188840 2.164948 2.972312 3.314738 4.214280 1.109047 4.021125 3.364172 5.395069 4.727838 5.580015 5.440450 6.344999 2.100860 4.873361 6.116011 5.271628 0.000000 4.062116 2.200179 3.215783 2.138664 3.504726 2.706735 4.441851 1.106180 2.836793 4.368521 5.813665 5.730419 6.333017 4.223623 4.932594 2.124830 3.317640 4.577081 4.866580 1.778716 0.000000 4.475213 5.900718 3.434265 2.978048 2.193767 4.272671 3.468095 3.133389 5.595771 1.095167 3.984116 2.178053 3.463057 6.784418 8.025204 3.018816 7.241323 8.238304 5.450260 3.005799 4.239135 0.000000 2.897022 6.606692 7.265975 4.519721 3.496977 4.233353 2.196670 5.990102 5.391570 3.984606 1.095547 3.469390 2.184843 5.570781 6.928747 6.587076 7.730078 7.925361 2.864834 6.345675 6.618529 5.079589 0.000000 5.266215 7.815904 5.660218 4.778633 3.429636 5.707628 3.893298 5.443984 7.170191 2.169293 3.453006 1.095282 2.182034 8.089333 9.459604 5.397371 9.172419 9.962578 6.014000 5.353955 6.517889 2.506660 4.358252 0.000000 4.691566 8.088756 7.224648 5.339592 3.924200 5.692973 3.407452 6.514718 7.092937 3.450874 2.168446 2.184133 1.095639 7.620548 9.024064 6.780798 9.366568 9.837376 5.059546 6.633466 7.428148 4.353512 2.510784 2.496272 0.000000 2.662390 3.433272 6.969615 4.164745 4.767148 2.780699 4.021582 5.228296 2.200487 6.160864 4.953397 6.788102 6.280236 1.095192 2.168107 6.106538 3.858358 3.426528 2.139939 6.002951 4.962493 6.891648 4.886159 7.877679 7.103176 0.000000 5.023259 3.927541 8.401395 6.014919 6.946411 4.700352 6.412283 6.660445 3.446650 8.363281 7.423273 9.148075 8.737770 2.175588 1.095051 7.556203 3.426084 2.185000 4.557900 7.408474 6.012064 8.948789 7.344486 10.231542 9.583781 2.497443 0.000000 5.774954 2.082833 6.320757 5.001802 6.422957 4.515111 6.799109 4.571863 3.324949 7.588703 8.184509 8.833992 9.092746 3.859415 3.427618 5.451160 1.096077 2.186925 6.058961 5.023066 3.495454 7.653912 8.661929 9.750051 10.156222 4.953291 4.351531 0.000000 6.237661 3.422933 8.154958 6.353671 7.619923 5.364304 7.537079 6.428587 3.897285 8.966198 8.785765 10.024776 9.945233 3.438927 2.194636 7.315688 2.183183 1.093781 6.117552 7.045013 5.476799 9.282912 8.970265 11.049177 10.921946 4.347317 2.544333 2.528507 0.000000 0.7297609 0.2824382 0.2122818 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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 44367 LenC2= 7670 LenP2D= 25632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.40D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -741.214271382917 -741.239326633786 -0.025055250869 -741.356199082429 -0.116872448643 -741.091573634403 0.264625448026 -741.420169943158 -0.328596308755 -741.440796005467 -0.020626062309 -741.441680766219 -0.000884760752 -741.441870340334 -0.000189574115 -741.441876371061 -0.000006030727 -741.441894953004 -0.000018581942 -741.441894134920 0.000000818083 -741.441895287157 -0.000001152237 -741.441895310449 -0.000000023292 -741.441895353466 -0.000000043017 -741.441895358792 -0.000000005325 -741.441895359031 -0.000000000239 -741.441895359070 -0.000000000039 -741.441895359043 0.000000000027 -741.441895359 18 7.383012241179e+02 -4.022127329228e+03 1.393023096882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42593340e+00 2.54896277e+00 -6.05806724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006488946 -0.021731301 -0.010834477 -0.001135527 -0.009725555 0.000250896 0.038581613 -0.064066785 0.039712890 0.004389611 0.007140257 0.005768569 -0.007357716 0.007419425 0.002654878 -0.000490962 0.010601785 0.004472721 -0.002799341 0.005893089 0.000383370 -0.021593927 -0.003250238 -0.016335402 0.008734724 -0.002564922 -0.000040682 -0.009483504 -0.012091414 -0.005294961 -0.019798856 0.003978835 0.001494546 0.014855651 0.005320621 0.002105694 0.018518489 -0.005594191 -0.001253532 0.002483443 0.003632661 0.001101756 -0.002718786 0.012151119 -0.001605631 -0.034036476 0.051186001 -0.036463371 0.000171790 -0.006600995 0.000621026 -0.009625073 -0.005237258 0.001707822 -0.004702196 0.012321961 0.005781792 0.001193418 -0.003373210 0.005434106 0.011151580 0.003194455 0.001216727 0.001919357 -0.003516289 -0.000736164 0.000815687 0.007402382 0.002430764 0.003849182 -0.002365247 -0.000692446 0.003041949 0.002429445 0.000882813 0.003656776 0.004089925 -0.001789044 -0.001358408 0.002710805 -0.000791776 0.000110638 0.001108143 -0.000370017 -0.004862083 -0.000463504 0.000187132 0.064066785 0.013748652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.451038524642 -741.451047458300 -0.000008933658 -741.451047305285 0.000000153015 -741.451047550540 -0.000000245255 -741.451047579647 -0.000000029107 -741.451047584661 -0.000000005014 -741.451047584898 -0.000000000237 -741.451047584947 -0.000000000049 -741.451047584951 -0.000000000003 -741.451047585 9 7.376731161505e+02 -4.003295347116e+03 1.383940202841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.054251 -14.015667 -13.999610 -9.972676 -9.956711 -9.954131 -9.949525 -9.942767 -9.936834 -9.936585 -9.933192 -9.931532 -9.922466 -9.913969 -9.912514 -9.909712 -9.907507 -9.903563 -0.913158 -0.881697 -0.823060 -0.773130 -0.751927 -0.745339 -0.723767 -0.685008 -0.673880 -0.655820 -0.601569 -0.591411 -0.561466 -0.541881 -0.529073 -0.502731 -0.477541 -0.459821 -0.449292 -0.448102 -0.431838 -0.415445 -0.410513 -0.398043 -0.391250 -0.390096 -0.383241 -0.371291 -0.367184 -0.359636 -0.343078 -0.320797 -0.308755 -0.306423 -0.289741 -0.279982 -0.278175 -0.275423 -0.266199 -0.249905 -0.220587 -0.206025 -0.190182 -0.091431 -0.074970 -0.035406 -0.017772 -0.000457 0.006371 0.021418 0.037984 0.077595 0.083513 0.089329 0.097799 0.110036 0.112876 0.116404 0.123801 0.128815 0.144894 0.149628 0.152637 0.167292 0.173809 0.178322 0.181260 0.194082 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15911 0.83113 0.82151 0.74891 0.97234 0.99134 1.16043 0.17702 0.17870 0.46294 1.15973 0.83032 0.88363 0.76182 0.98217 1.06226 0.88531 -0.00763 0.24662 0.27605 1.16043 0.82964 0.95174 0.74650 0.84956 0.93028 0.93328 0.22660 0.20118 0.19904 1.17428 0.81390 0.74146 0.42515 0.89466 0.88245 0.83042 -0.09902 -0.10137 0.21741 1.17429 0.81384 0.74887 0.46365 0.92404 0.89401 0.81369 -0.08969 -0.11307 0.21334 1.17432 0.81384 0.75403 0.39945 0.89721 0.84148 0.84726 -0.08464 -0.05378 0.21696 1.17433 0.81390 0.76115 0.31080 0.84319 0.92639 0.82375 -0.03694 -0.02470 0.19387 1.17415 0.81418 0.72074 0.71570 0.98439 0.85395 0.88774 0.23150 0.08203 0.13222 1.17438 0.81384 0.76346 0.42521 0.91015 0.86716 0.79741 -0.05159 0.07974 0.16425 1.17437 0.81402 0.75032 0.56703 0.90889 0.94155 0.76450 0.04322 0.18456 0.24106 1.17432 0.81415 0.74503 0.53513 0.90549 0.92848 0.80033 0.02901 0.17577 0.25750 1.17440 0.81416 0.75261 0.52927 0.93293 0.90251 0.77216 0.12418 0.00416 0.24840 1.17442 0.81417 0.75537 0.53341 0.92605 0.90963 0.76248 0.07965 0.01481 0.24323 1.17434 0.81406 0.75106 0.51043 0.92545 0.89168 0.80764 0.01642 0.15734 0.22405 1.17444 0.81412 0.75845 0.53366 0.92336 0.90286 0.76962 0.01051 0.12198 0.19882 1.17468 0.81375 0.78736 0.33947 0.78781 0.85232 0.85262 0.20414 0.16915 0.16211 1.17443 0.81413 0.77066 0.49432 0.87457 0.92298 0.78240 0.14040 0.18128 0.21026 1.17439 0.81418 0.75568 0.51460 0.94366 0.88225 0.78768 0.13718 -0.01856 0.18652 0.49435 0.19597 0.50228 0.24118 0.49076 0.18664 0.51434 0.23903 0.51478 0.25233 0.51560 0.25844 0.51566 0.25986 0.51714 0.26985 0.51475 0.24419 0.51632 0.23716 0.51285 0.25036 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.503430 -0.080273 -0.028255 0.220664 0.157038 0.193866 0.214273 -0.596606 0.055999 -0.389522 -0.365210 -0.254776 -0.213215 -0.272471 -0.207817 -0.143401 -0.365443 -0.177585 0.309681 0.256541 0.322602 0.246627 0.232891 0.225967 0.224474 0.213010 0.241059 0.246523 0.236790 0.00000 -1.16417034e+00 2.48154094e+00 -6.49539772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9590 6.3074 -1.6510 7.1600 -83.1782 -106.0878 -111.1554 0.5424 -2.4193 14.1215 16.9623 -5.9474 -11.0150 0.5424 -2.4193 14.1215 -65.8705 112.1063 8.4413 -24.9637 19.4738 1.3323 -13.7584 4.1383 -24.1044 4.3302 -3958.7238 -2075.5977 -268.5581 93.9438 -28.3609 220.0393 190.5613 -72.5875 24.0378 -1007.7479 -912.3682 -395.9842 68.2555 -68.4239 54.9798 0 -741.4510476 7.002E-9 1.395E-5 12.6110706,-4.4217152,-8.1893554,0.4032518,-1.7986667,10.4989815 C01 [X(C15H11N3)] -1.1641703 2.4815409 -0.6495398 @ -0.000012028 -0.000013719 0.000034703 -0.000029115 -0.000024237 -0.000011736 -0.000005817 0.000021695 -0.000002183 -0.000021652 -0.000020918 -0.000009245 0.000007617 0.000007034 -0.000018906 -0.000014557 0.000023912 0.000012298 0.000025718 -0.000000300 -0.000003074 -0.000004103 0.000026879 -0.000008774 0.000025928 0.000042459 0.000014498 -0.000003519 -0.000000960 -0.000008714 -0.000004626 -0.000001305 0.000013362 -0.000006524 0.000004896 0.000004976 -0.000000796 -0.000003949 -0.000001945 0.000005603 -0.000023536 -0.000007987 -0.000015115 -0.000008673 -0.000005720 0.000014033 -0.000038302 0.000014522 0.000028831 -0.000009357 0.000016760 0.000003543 0.000025796 0.000004959 0.000004833 -0.000002053 -0.000031165 0.000006430 -0.000005248 0.000005863 -0.000004088 0.000000702 0.000005942 0.000003259 0.000004579 0.000005636 0.000001576 -0.000005550 -0.000004200 -0.000001458 0.000000695 -0.000000107 -0.000001755 -0.000002278 -0.000003972 -0.000007346 0.000005354 -0.000008889 0.000005939 -0.000000365 -0.000000074 -0.000004169 0.000001852 -0.000004153 0.000003357 -0.000005105 -0.000002674 222.1805999999999 AuxInfo=1/0/N:12,13,15,18,10,11,14,8,16,17,5,4,7,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2/rA:29NN2N1C3C3C3C3CC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s2s6;s5;s7;s10;s11s12;s9;s14;s3s8;s2;s15s17;s1;s8;s8;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000277259 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:12,13,15,18,10,11,14,8,16,17,5,4,7,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2/rA:29NN2N1C3C3C3C3CC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s2s6;s5;s7;s10;s11s12;s9;s14;s3s8;s2;s15s17;s1;s8;s8;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24844.inp" -scrdir="/scratch/" chk=000277259-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 000277259 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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| 0.000108 0.000030 0.031961 0.006476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.212003e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.2309943766 202 476 202 61 61 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 29 29 29 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 0 222.1805999999999 AuxInfo=1/0/N:12,13,15,18,10,11,14,8,16,17,5,4,7,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2/rA:29NN2N1C3C3C3C3CC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s2s6;s5;s7;s10;s11s12;s9;s14;s3s8;s2;s15s17;s1;s8;s8;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720302 0.000000 5.561606 5.140214 0.000000 2.285104 3.048173 3.562988 0.000000 2.281663 4.422939 4.036006 1.446211 0.000000 1.413563 2.432355 4.673855 1.409129 2.301626 0.000000 1.395468 4.719242 5.279665 2.325717 1.439252 2.299103 0.000000 3.758557 3.046207 2.670725 1.514833 2.637076 2.613746 3.795710 0.000000 2.504921 1.379442 5.344018 2.620308 3.750265 1.468387 3.686047 3.282992 0.000000 3.619805 5.677199 4.034609 2.634612 1.421880 3.707843 2.467062 3.317475 5.134519 0.000000 2.548841 6.106012 6.291385 3.677983 2.498938 3.684233 1.412285 5.083730 5.010974 2.889086 0.000000 4.171874 6.852208 5.256830 3.843641 2.433181 4.665455 2.798316 4.704332 6.133091 1.406414 2.473568 0.000000 3.759298 7.031650 6.257956 4.245482 2.828804 4.655583 2.408587 5.427838 6.081923 2.469513 1.408957 1.428461 0.000000 2.955935 2.442147 6.550737 3.870859 4.773413 2.529389 4.326320 4.680142 1.426951 6.190902 5.460780 7.012516 6.705664 0.000000 4.356401 2.832543 7.432024 5.060224 6.097986 3.807874 5.726543 5.612630 2.450601 7.508019 6.860997 8.390055 8.111299 1.408631 0.000000 4.649287 4.124186 1.193739 2.502865 3.211821 3.653772 4.476665 1.477026 4.340610 3.480470 5.621972 4.831833 5.743259 5.634326 6.547105 0.000000 4.847619 1.359408 6.178566 4.403648 5.769861 3.680994 5.970079 4.294078 2.354838 7.035205 7.327578 8.200825 8.326053 2.764070 2.422837 5.255105 0.000000 5.159360 2.445592 7.280142 5.289852 6.534441 4.271915 6.447444 5.464714 2.804257 7.890098 7.708023 8.934289 8.855082 2.435213 1.413986 6.396598 1.414122 0.000000 1.016944 4.112624 6.514842 3.260573 3.261886 2.162699 2.145799 4.691213 2.781744 4.543809 2.903855 4.923653 4.265826 2.732733 4.076149 5.612393 5.048793 5.089553 0.000000 4.342481 3.676102 3.188840 2.164948 2.972312 3.314738 4.214280 1.109047 4.021125 3.364172 5.395069 4.727837 5.580015 5.440450 6.344999 2.100860 4.873361 6.116011 5.271628 0.000000 4.062116 2.200179 3.215783 2.138664 3.504727 2.706735 4.441852 1.106181 2.836793 4.368522 5.813666 5.730419 6.333018 4.223623 4.932594 2.124830 3.317640 4.577081 4.866580 1.778717 0.000000 4.475213 5.900718 3.434264 2.978047 2.193767 4.272671 3.468095 3.133388 5.595770 1.095167 3.984116 2.178054 3.463058 6.784418 8.025204 3.018815 7.241322 8.238304 5.450261 3.005799 4.239135 0.000000 2.897022 6.606692 7.265975 4.519721 3.496977 4.233353 2.196670 5.990101 5.391570 3.984606 1.095547 3.469390 2.184842 5.570781 6.928746 6.587075 7.730078 7.925361 2.864834 6.345675 6.618530 5.079589 0.000000 5.266215 7.815904 5.660218 4.778633 3.429636 5.707628 3.893298 5.443984 7.170190 2.169293 3.453005 1.095282 2.182034 8.089332 9.459603 5.397371 9.172419 9.962578 6.014000 5.353955 6.517889 2.506660 4.358252 0.000000 4.691566 8.088756 7.224648 5.339592 3.924200 5.692973 3.407452 6.514717 7.092937 3.450874 2.168446 2.184132 1.095638 7.620547 9.024064 6.780798 9.366568 9.837375 5.059546 6.633466 7.428148 4.353512 2.510784 2.496271 0.000000 2.662391 3.433273 6.969615 4.164746 4.767149 2.780700 4.021583 5.228296 2.200488 6.160864 4.953398 6.788102 6.280237 1.095192 2.168107 6.106539 3.858359 3.426528 2.139939 6.002952 4.962493 6.891649 4.886159 7.877680 7.103176 0.000000 5.023259 3.927540 8.401395 6.014919 6.946411 4.700352 6.412283 6.660445 3.446650 8.363281 7.423273 9.148075 8.737770 2.175588 1.095051 7.556202 3.426084 2.185000 4.557899 7.408475 6.012064 8.948789 7.344486 10.231542 9.583781 2.497443 0.000000 5.774954 2.082833 6.320757 5.001803 6.422958 4.515111 6.799110 4.571863 3.324949 7.588703 8.184510 8.833992 9.092747 3.859415 3.427618 5.451160 1.096077 2.186925 6.058962 5.023067 3.495454 7.653912 8.661929 9.750052 10.156222 4.953292 4.351532 0.000000 6.237660 3.422933 8.154959 6.353671 7.619923 5.364303 7.537078 6.428588 3.897285 8.966198 8.785765 10.024775 9.945233 3.438927 2.194636 7.315688 2.183183 1.093781 6.117552 7.045013 5.476799 9.282912 8.970265 11.049177 10.921945 4.347317 2.544332 2.528507 0.000000 C15H11N3 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 0 222.1805999999999 AuxInfo=1/0/N:12,13,15,18,10,11,14,8,16,17,5,4,7,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2/rA:29NN2N1C3C3C3C3CC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s2s6;s5;s7;s10;s11s12;s9;s14;s3s8;s2;s15s17;s1;s8;s8;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7297609 0.2824382 0.2122819 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= 44367 LenC2= 7670 LenP2D= 25632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.40D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -741.237874854150 -741.250524127968 -0.012649273818 -741.357945122478 -0.107420994510 -741.109850878240 0.248094244237 -741.429648635080 -0.319797756839 -741.449483244198 -0.019834609119 -741.450833926472 -0.001350682274 -741.451051540345 -0.000217613873 -741.451059529389 -0.000007989044 -741.451037870902 0.000021658488 -741.451036702940 0.000001167962 -741.451038274666 -0.000001571726 -741.451038316426 -0.000000041760 -741.451038397462 -0.000000081036 -741.451038404351 -0.000000006889 -741.451038404524 -0.000000000173 -741.451038404552 -0.000000000028 -741.451038404547 0.000000000005 -741.451038405 18 7.376731934308e+02 -4.003295617470e+03 1.383940391258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388115. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.56D-15 1.11D-09 XBig12= 1.05D+03 2.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.56D-15 1.11D-09 XBig12= 1.27D+02 2.89D+00. 87 vectors produced by pass 2 Test12= 9.56D-15 1.11D-09 XBig12= 8.21D-01 9.55D-02. 87 vectors produced by pass 3 Test12= 9.56D-15 1.11D-09 XBig12= 4.63D-04 1.96D-03. 68 vectors produced by pass 4 Test12= 9.56D-15 1.11D-09 XBig12= 1.01D-07 3.85D-05. 14 vectors produced by pass 5 Test12= 9.56D-15 1.11D-09 XBig12= 1.11D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.11D-09 XBig12= 1.85D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.685 -1.147 181.445 -0.088 -13.360 88.404 632.386 -23.360 379.955 -1.846 -43.064 160.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.700S 2018-03-20T19:38:05.000+01:00 -14.05425 -14.01567 -13.99961 -9.97267 -9.95670 -9.95413 -9.94952 -9.94277 -9.93684 -9.93658 -9.93319 -9.93153 -9.92246 -9.91397 -9.91251 -9.90971 -9.90751 -9.90356 -0.91315 -0.88169 -0.82306 -0.77313 -0.75193 -0.74534 -0.72377 -0.68501 -0.67388 -0.65582 -0.60157 -0.59141 -0.56146 -0.54188 -0.52907 -0.50273 -0.47754 -0.45982 -0.44929 -0.44810 -0.43184 -0.41544 -0.41051 -0.39804 -0.39125 -0.39009 -0.38324 -0.37129 -0.36718 -0.35963 -0.34308 -0.32080 -0.30875 -0.30642 -0.28974 -0.27998 -0.27818 -0.27542 -0.26620 -0.24990 -0.22059 -0.20602 -0.19018 -0.09143 -0.07497 -0.03540 -0.01777 -0.00046 0.00637 0.02142 0.03799 0.07760 0.08352 0.08933 0.09781 0.11004 0.11287 0.11640 0.12381 0.12882 0.14489 0.14963 0.15264 0.16730 0.17382 0.17833 0.18127 0.19409 0.19611 0.19891 0.21729 0.22258 0.22854 0.23332 0.24243 0.25260 0.25430 0.26663 0.27106 0.27791 0.28033 0.29309 0.30435 0.31055 0.32024 0.32374 0.32785 0.33692 0.34342 0.34763 0.35144 0.35816 0.36100 0.36760 0.36916 0.37787 0.37904 0.38644 0.39092 0.39278 0.40206 0.40295 0.41473 0.42191 0.43511 0.44882 0.45848 0.46253 0.46754 0.48174 0.48600 0.50790 0.51843 0.54216 0.54558 0.55640 0.56609 0.57219 0.58049 0.58822 0.59436 0.60390 0.61128 0.62717 0.64420 0.65938 0.66776 0.67179 0.68587 0.70324 0.73666 0.77261 0.79835 0.79995 0.83588 0.84300 0.87180 0.88075 0.88795 0.91593 0.92450 0.92756 0.93957 0.96754 0.96853 0.98790 0.99886 1.02277 1.06498 1.09320 1.11514 1.13290 1.14265 1.17200 1.19099 1.19695 1.24451 1.24686 1.29504 1.30615 1.33263 1.34498 1.38271 1.46191 1.47646 1.50467 22.26654 22.41340 22.47483 22.50354 22.52405 22.55248 22.57361 22.60046 22.62229 22.66213 22.67706 22.68655 22.72349 22.76232 22.80723 31.49918 31.50778 31.53306 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.503517 -0.080260 -0.028244 0.220525 0.157175 0.193924 0.214422 -0.596654 0.056111 -0.389627 -0.365231 -0.254785 -0.213208 -0.272406 -0.207818 -0.143405 -0.365643 -0.177587 0.309680 0.256548 0.322626 0.246633 0.232879 0.225977 0.224470 0.212995 0.241061 0.246568 0.236791 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 N N N C C C C C C C C C C C C C C C -0.193837 -0.080260 -0.028244 0.220525 0.157175 0.193924 0.214422 -0.017480 0.056111 -0.142994 -0.132352 -0.028808 0.011261 -0.059411 0.033243 -0.143405 -0.119075 0.059204 0.00000 1.41204809e+00 -2.35334471e+00 -6.34979139e-01 3.22685097e+02 -1.14675019e+00 1.81445148e+02 -8.76946584e-02 -1.33598364e+01 8.84042795e+01 -10.1919 -2.7557 -0.0009 -0.0007 -0.0006 4.4390 22.8491 42.1249 60.5049 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 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 22.6197 42.1166 60.4965 80.1185 112.5654 163.7339 177.6745 227.9509 277.3118 291.1974 317.7352 345.4774 358.6313 401.0909 430.0436 441.4375 494.7223 505.9546 559.2618 564.2335 572.9840 605.2912 621.4677 679.1455 688.5672 734.4924 738.1381 751.6434 766.6277 791.4975 819.4831 852.2764 879.7795 885.4361 924.7475 937.1141 950.9308 957.3847 961.2059 976.4921 993.7124 1012.1058 1037.9671 1065.4343 1090.2436 1120.1207 1160.6457 1171.0363 1175.0838 1207.5460 1249.4659 1261.2911 1271.4469 1303.7898 1315.2419 1328.3339 1351.1678 1404.8657 1412.5717 1424.5116 1454.0173 1457.7917 1469.3019 1488.4865 1541.6816 1575.4588 1584.5886 1590.1882 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