Gaussian 09 GINC-KIMIK2024 CBGUSER 000228525 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:11,7,14,15,10,12,9,4,6,8,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s7;s8;s1s2s5;s10;s12s14;s7;s7;s9;s10;s11;s11;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2148.inp" -scrdir="/scratch/" chk=000228525.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 000228525 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 12 14 14 15 13 26 13 8 9 5 7 9 6 13 8 10 11 16 17 12 18 14 19 20 21 22 15 23 15 24 25 1.3794 0.9963 1.2081 1.3926 1.3228 1.3793 1.5005 1.4464 1.4373 1.4855 1.4246 1.4282 1.5273 1.1144 1.1103 1.4326 1.099 1.3735 1.0922 1.097 1.0965 1.0978 1.3717 1.0918 1.4257 1.0904 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 5 5 7 4 4 6 5 5 8 4 4 4 11 11 16 3 3 6 3 3 4 6 6 14 7 7 7 20 20 21 8 8 15 1 1 2 10 10 15 12 12 14 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 9 7 9 9 6 13 13 8 10 10 11 16 17 16 17 17 6 12 12 4 18 18 14 19 19 20 21 22 21 22 22 15 23 23 2 5 5 15 24 24 14 25 25 112.32 118.6133 123.6019 117.7417 118.6478 120.4178 121.5238 118.0499 117.4763 123.8932 118.6303 110.8794 110.3612 110.5798 110.1404 110.0071 104.7069 121.9593 118.025 120.0152 123.7786 117.1389 119.0823 120.3099 119.1189 120.5627 111.7536 111.0889 111.7275 107.4815 107.1579 107.3913 119.7104 118.2047 122.0849 119.199 110.8362 129.9591 120.8542 120.5373 118.6082 120.473 120.7836 118.743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 9 9 8 8 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 13 13 4 4 6 6 5 5 10 10 5 5 8 8 4 4 4 16 16 16 17 17 17 3 3 6 6 6 6 19 19 8 8 23 23 10 10 24 24 1 1 3 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 13 13 8 8 9 9 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 2 5 6 12 4 18 6 13 6 13 11 16 17 11 16 17 3 18 3 18 8 10 8 10 1 2 1 2 3 12 3 12 14 19 14 19 20 21 22 20 21 22 20 21 22 15 23 15 23 15 24 15 24 14 25 14 25 12 25 12 25 0.5094 -178.7084 0.2582 179.9819 0.7228 -179.4618 178.7745 -0.1479 -0.1432 -179.0656 -85.7347 36.5854 151.9642 93.1738 -144.5061 -29.1273 -0.7844 179.4037 -179.7572 0.4309 1.0261 -178.8656 179.9853 0.0936 -58.9589 121.9318 122.094 -57.0153 -1.1133 179.1684 178.7843 -0.934 -179.3187 1.7317 0.7907 -178.1588 -59.7826 -179.8178 60.2791 177.7689 57.7337 -62.1694 62.8513 -57.1839 -177.0869 -179.3259 0.5873 0.4034 -179.6834 -0.1149 -179.8888 178.8194 -0.9545 0.2871 -179.9512 -179.6227 0.139 -0.4387 179.7947 179.3394 -0.4271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5901 LenP2D= 20355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.24D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00385 0.00451 0.01504 0.01639 0.01687 0.01737 0.01826 0.01871 0.01947 0.01964 0.01982 0.02081 0.02097 0.02161 0.02217 0.02265 0.02387 0.04285 0.05443 0.05522 0.05602 0.06059 0.09314 0.12744 0.14318 0.15764 0.15986 0.16000 0.16001 0.16006 0.16016 0.16097 0.16177 0.20872 0.21954 0.22079 0.23106 0.23421 0.24473 0.24937 0.25081 0.25495 0.26661 0.29778 0.31685 0.32490 0.32607 0.33425 0.33793 0.34026 0.34059 0.34317 0.34594 0.34650 0.34770 0.34840 0.35083 0.36739 0.38639 0.39005 0.40289 0.41216 0.43068 0.46253 0.48292 0.48513 0.49400 0.49975 0.55245 0.58678 0.93888 RFO step: Lambda=-9.28180344D-08. 1 2 3 0.00192140 0.00000238 0.00000000 0.00000169 0.00000018 0.00000018 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 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 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 2.65463 1.88368 2.37083 2.62505 2.53471 2.66973 2.87433 2.71987 2.74307 2.83174 2.74245 2.71206 2.93618 2.08187 2.09040 2.70388 2.07473 2.64080 2.06437 2.08783 2.08791 2.08760 2.63625 2.06754 2.70286 2.07032 2.06975 1.88949 2.05011 2.18891 2.04445 2.04825 2.08852 2.12824 2.06606 2.05131 2.17282 2.05886 1.96479 1.92436 1.89114 1.90728 1.89801 1.87592 2.13811 2.04749 2.09759 2.19366 2.02411 2.06541 2.10540 2.08811 2.08938 1.94090 1.92504 1.94358 1.88814 1.88107 1.88298 2.10144 2.04563 2.13612 2.10179 1.97474 2.20629 2.11314 2.08460 2.08543 2.08994 2.10128 2.09197 -0.02025 -3.13465 0.00319 -3.13589 0.01039 -3.13297 3.06977 -0.04248 -0.00963 -3.12187 -1.26614 0.86866 2.91726 1.81313 -2.33525 -0.28665 -0.00713 3.13627 -3.09166 0.05174 0.02151 3.14153 3.13480 -0.02837 -0.75734 2.41339 2.41323 -0.69922 -0.01877 3.12024 -3.14023 -0.00122 -3.11727 0.04998 0.00266 -3.11327 -1.01328 -3.10809 1.08502 3.12550 1.03069 -1.05939 1.08254 -1.01227 -3.10235 3.13887 -0.00101 -0.00027 -3.14015 -0.00263 -3.13826 3.11328 -0.02235 0.00038 -3.14117 3.14017 -0.00139 0.00107 -3.14056 3.13670 -0.00493 -0.00007 -0.00002 0.00001 -0.00008 0.00007 0.00007 -0.00001 -0.00007 -0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00005 0.00011 0.00010 -0.00001 -0.00011 -0.00012 -0.00009 0.00010 -0.00006 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00010 -0.00003 -0.00011 -0.00002 0.00012 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00009 -0.00013 0.00000 -0.00006 -0.00004 0.00014 0.00001 0.00004 -0.00005 0.00002 -0.00011 0.00009 -0.00001 0.00004 -0.00003 -0.00006 -0.00012 0.00010 0.00008 -0.00002 0.00003 0.00001 0.00004 -0.00006 -0.00011 0.00016 -0.00006 0.00000 -0.00007 0.00008 0.00001 -0.00009 0.00007 -0.00010 -0.00004 -0.00009 -0.00020 0.00019 0.00000 -0.00016 0.00015 -0.00003 0.00028 0.00290 0.00280 0.00290 0.00277 0.00267 0.00277 -0.00013 0.00006 -0.00001 0.00019 0.00012 0.00023 -0.00018 -0.00007 0.00078 0.00085 0.00109 0.00116 -0.00006 0.00006 -0.00016 -0.00005 -0.00006 -0.00004 0.00006 0.00007 -0.00013 -0.00010 -0.00012 0.00002 0.00004 0.00002 -0.00009 -0.00007 -0.00009 0.00012 0.00010 0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00014 -0.00005 -0.00001 -0.00016 0.00007 0.00013 0.00001 -0.00015 0.00001 -0.00008 0.00008 0.00005 0.00004 0.00000 0.00001 0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00006 0.00008 -0.00004 0.00004 0.00000 -0.00003 -0.00011 0.00013 -0.00004 0.00011 -0.00007 0.00006 0.00005 0.00003 0.00004 -0.00005 -0.00014 0.00001 0.00002 -0.00003 -0.00006 -0.00006 0.00013 0.00008 -0.00003 -0.00005 -0.00001 0.00014 0.00004 -0.00003 -0.00005 -0.00010 0.00004 0.00010 -0.00013 -0.00001 -0.00005 0.00006 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00003 0.00017 0.00004 -0.00006 -0.00020 0.00013 -0.00001 0.00000 -0.00014 0.00008 -0.00006 0.00052 0.00065 0.00053 0.00045 0.00057 0.00045 -0.00014 0.00000 -0.00007 0.00007 -0.00002 -0.00009 0.00011 0.00005 -0.00009 -0.00022 -0.00023 -0.00036 0.00001 0.00016 0.00007 0.00021 -0.00003 -0.00002 -0.00009 -0.00009 -0.00004 -0.00009 -0.00009 -0.00017 -0.00022 -0.00022 0.00000 -0.00005 -0.00005 -0.00007 0.00006 -0.00021 -0.00008 -0.00003 -0.00002 -0.00004 -0.00002 0.00008 0.00009 -0.00005 -0.00005 0.00004 0.00003 0.00002 0.00002 -0.00015 -0.00003 0.00008 -0.00021 0.00018 0.00023 0.00000 -0.00026 -0.00012 -0.00016 0.00017 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00004 0.00005 -0.00015 0.00003 0.00012 0.00000 -0.00010 0.00009 -0.00006 0.00010 -0.00004 0.00014 -0.00008 0.00003 -0.00002 -0.00009 0.00000 0.00002 0.00006 -0.00007 -0.00005 -0.00017 0.00022 0.00007 0.00001 -0.00008 -0.00007 0.00002 0.00013 0.00005 -0.00007 -0.00007 0.00005 0.00014 -0.00019 -0.00012 0.00011 0.00001 -0.00004 -0.00006 0.00010 0.00003 -0.00013 0.00010 0.00006 0.00000 -0.00015 -0.00041 0.00032 -0.00001 -0.00016 0.00001 0.00005 0.00022 0.00343 0.00345 0.00343 0.00322 0.00324 0.00322 -0.00028 0.00006 -0.00008 0.00026 0.00010 0.00014 -0.00007 -0.00002 0.00069 0.00063 0.00086 0.00080 -0.00005 0.00021 -0.00010 0.00017 -0.00009 -0.00006 -0.00004 -0.00001 -0.00017 -0.00019 -0.00021 -0.00015 -0.00018 -0.00020 -0.00009 -0.00012 -0.00014 0.00005 0.00016 -0.00020 -0.00010 -0.00006 -0.00002 -0.00008 -0.00004 0.00011 0.00007 -0.00001 -0.00004 0.00003 0.00006 -0.00001 0.00002 2.65448 1.88365 2.37091 2.62484 2.53489 2.66996 2.87434 2.71961 2.74295 2.83157 2.74262 2.71206 2.93623 2.08185 2.09040 2.70390 2.07471 2.64079 2.06435 2.08780 2.08787 2.08758 2.63622 2.06754 2.70281 2.07030 2.06974 1.88945 2.05017 2.18876 2.04447 2.04836 2.08852 2.12815 2.06615 2.05125 2.17292 2.05882 1.96493 1.92429 1.89118 1.90727 1.89792 1.87592 2.13812 2.04755 2.09751 2.19361 2.02394 2.06563 2.10548 2.08812 2.08930 1.94083 1.92506 1.94371 1.88818 1.88100 1.88292 2.10149 2.04577 2.13593 2.10167 1.97485 2.20630 2.11310 2.08454 2.08553 2.08997 2.10114 2.09207 -0.02019 -3.13464 0.00304 -3.13630 0.01071 -3.13298 3.06961 -0.04246 -0.00958 -3.12165 -1.26272 0.87211 2.92069 1.81635 -2.33201 -0.28343 -0.00740 3.13633 -3.09173 0.05200 0.02160 -3.14151 3.13472 -0.02839 -0.75665 2.41402 2.41410 -0.69842 -0.01882 3.12046 -3.14033 -0.00105 -3.11736 0.04992 0.00262 -3.11328 -1.01345 -3.10828 1.08480 3.12535 1.03051 -1.05959 1.08244 -1.01239 -3.10249 3.13892 -0.00085 -0.00048 -3.14024 -0.00269 -3.13828 3.11320 -0.02239 0.00049 -3.14110 3.14016 -0.00143 0.00110 -3.14050 3.13668 -0.00492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.009295 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.933360e-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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 12 14 14 15 13 26 13 8 9 5 7 9 6 13 8 10 11 16 17 12 18 14 19 20 21 22 15 23 15 24 25 1.4048 0.9968 1.2546 1.3891 1.3413 1.4128 1.521 1.4393 1.4516 1.4985 1.4512 1.4352 1.5538 1.1017 1.1062 1.4308 1.0979 1.3975 1.0924 1.1048 1.1049 1.1047 1.395 1.0941 1.4303 1.0956 1.0953 -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 = -0.0001|-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 13 8 5 5 7 4 4 6 5 5 8 4 4 4 11 11 16 3 3 6 3 3 4 6 6 14 7 7 7 20 20 21 8 8 15 1 1 2 10 10 15 12 12 14 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 9 7 9 9 6 13 13 8 10 10 11 16 17 16 17 17 6 12 12 4 18 18 14 19 19 20 21 22 21 22 22 15 23 23 2 5 5 15 24 24 14 25 25 108.2596 117.4629 125.4156 117.1381 117.3558 119.6631 121.9394 118.3768 117.5314 124.4935 117.9641 112.5739 110.2578 108.3544 109.2792 108.7481 107.4822 122.5046 117.3125 120.1828 125.6874 115.9731 118.3394 120.6308 119.6402 119.7128 111.2053 110.2968 111.3589 108.1823 107.7775 107.8869 120.4035 117.2058 122.3906 120.4238 113.1443 126.411 121.0739 119.4388 119.4864 119.7447 120.3942 119.8611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 9 9 8 8 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 13 13 4 4 6 6 5 5 10 10 5 5 8 8 4 4 4 16 16 16 17 17 17 3 3 6 6 6 6 19 19 8 8 23 23 10 10 24 1 1 3 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 13 13 8 8 9 9 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 2 5 6 12 4 18 6 13 6 13 11 16 17 11 16 17 3 18 3 18 8 10 8 10 1 2 1 2 3 12 3 12 14 19 14 19 20 21 22 20 21 22 20 21 22 15 23 15 23 15 24 15 24 14 25 14 25 12 25 12 -1.1603 -179.602 0.1827 -179.6732 0.5953 -179.5061 175.8849 -2.4337 -0.5515 -178.8701 -72.5446 49.7707 167.1468 103.8848 -133.8 -16.4239 -0.4085 179.6951 -177.1389 2.9648 1.2324 -180.0036 179.6106 -1.6253 -43.3925 138.2772 138.2681 -40.0622 -1.0752 178.7767 -179.9219 -0.07 -178.6067 2.8637 0.1525 -178.3772 -58.0568 -178.0804 62.1668 179.0778 59.0542 -60.6986 62.0248 -57.9987 -177.7515 179.8438 -0.0578 -0.0157 -179.9172 -0.1509 -179.8092 178.3777 -1.2806 0.0219 -179.9758 179.9182 -0.0795 0.0615 -179.9409 179.7196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:11,7,14,15,10,12,9,4,6,8,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s7;s8;s1s2s5;s10;s12s14;s7;s7;s9;s10;s11;s11;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233367 0.000000 4.986580 5.161189 0.000000 2.959157 3.505275 2.443257 0.000000 2.359485 2.443638 2.826542 1.379256 0.000000 3.470177 3.132929 2.463543 2.444524 1.437329 0.000000 3.000253 3.911891 3.775681 1.500486 2.538596 3.850173 0.000000 4.644625 4.493440 1.392592 2.794019 2.446407 1.424609 4.291156 0.000000 4.310739 4.757838 1.322817 1.446407 2.419028 2.780561 2.534670 2.335283 0.000000 3.930311 3.135698 3.745581 3.773220 2.528906 1.428250 5.066366 2.453423 4.206021 0.000000 3.851456 4.074157 4.540624 2.493531 3.316300 4.569550 1.527317 5.037438 3.368427 5.687531 0.000000 5.857667 5.520984 2.422105 4.226504 3.767394 2.474646 5.722648 1.432644 3.629170 2.825719 6.424177 0.000000 1.379367 1.208064 4.311776 2.500344 1.485530 2.506158 2.986415 3.798974 3.806395 2.935030 3.537657 4.980619 0.000000 5.260397 4.442993 4.196773 4.873918 3.768584 2.430305 6.267297 2.804823 4.990631 1.373483 6.888284 2.428511 4.308273 0.000000 6.099341 5.493973 3.676264 5.060502 4.261072 2.825458 6.548279 2.425306 4.759213 2.434625 7.210606 1.371737 5.172120 1.425654 0.000000 2.245585 3.627950 4.537279 2.157973 2.741232 4.144045 1.114370 4.837384 3.395158 5.177291 2.178666 6.252169 2.690492 6.461961 6.926622 0.000000 3.831537 4.992154 3.964102 2.157619 3.398823 4.575045 1.110259 4.753898 2.657939 5.879004 2.173869 6.147594 4.001023 6.996570 7.113951 1.761448 0.000000 5.051609 5.657362 2.069804 2.201220 3.411122 3.879538 2.723409 3.323812 1.099049 5.304452 3.444898 4.491398 4.695127 6.054185 5.715067 3.692779 2.429863 0.000000 3.537632 2.472875 4.634803 4.140719 2.771761 2.179663 5.220387 3.441051 4.872824 1.092181 5.758402 3.917721 2.580424 2.145892 3.429200 5.138713 6.137016 5.960599 0.000000 4.750031 4.752889 4.284448 2.767684 3.721712 4.754841 2.185873 4.953418 3.189436 5.947640 1.097008 6.263326 4.247810 7.019971 7.160566 3.103915 2.551445 3.085224 6.173738 0.000000 4.369271 4.782140 5.542276 3.451915 4.286788 5.604057 2.177196 6.097411 4.307824 6.690779 1.096502 7.496524 4.304812 7.928238 8.286776 2.512770 2.505211 4.217349 6.679509 1.768735 0.000000 3.592697 3.289799 4.826898 2.771516 3.136319 4.347495 2.186157 5.040846 3.831354 5.260358 1.097806 6.373897 3.045219 6.493599 6.981997 2.551237 3.099378 4.158509 5.186164 1.766114 1.768357 0.000000 6.759456 6.527384 2.616666 4.829304 4.618674 3.450157 6.281795 2.173246 3.935758 3.917226 6.975660 1.091797 5.931813 3.434019 2.159796 6.914796 6.555704 4.594282 5.009201 6.682571 8.031044 7.043551 0.000000 5.879811 4.903548 5.286503 5.860073 4.667591 3.425228 7.200454 3.894949 6.064347 2.144169 7.777580 3.400778 4.963167 1.090436 2.170314 7.308059 7.977923 7.135107 2.482935 7.956433 8.795036 7.290488 4.319540 0.000000 7.146122 6.492608 4.564198 6.126976 5.350895 3.914933 7.620444 3.423860 5.731538 3.406130 8.268620 2.144753 6.230691 2.171375 1.089925 8.010394 8.154196 6.631234 4.309075 8.171325 9.350382 8.035648 2.509519 2.471909 0.000000 0.996268 2.350855 5.957253 3.898446 3.249900 4.286378 3.768055 5.544406 5.281867 4.520054 4.414366 6.702337 1.984692 5.837786 6.815263 2.890575 4.602207 6.002559 3.914901 5.389861 4.779081 4.023969 7.646677 6.321331 7.834154 0.000000 0.9953724 0.5065783 0.3653508 -9.94253 -9.94166 -9.93414 -9.93383 -9.91455 -9.91305 -9.91297 -9.90979 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81706 -18.78078 -14.00409 -10.05155 -9.94651 -9.94253 -9.94166 -9.93414 -9.93383 -9.91455 -9.91305 -9.91297 -9.90979 -9.90586 -9.89050 -1.04984 -0.96015 -0.87967 -0.78847 -0.77342 -0.71906 -0.68861 -0.67364 -0.63580 -0.59174 -0.58289 -0.54856 -0.54554 -0.49372 -0.48892 -0.46081 -0.42953 -0.42774 -0.41621 -0.40864 -0.40018 -0.38862 -0.38544 -0.38410 -0.37436 -0.35330 -0.34938 -0.33101 -0.31923 -0.31178 -0.30999 -0.30760 -0.28648 -0.28124 -0.24883 -0.23548 -0.21875 -0.20603 -0.09720 -0.05810 -0.05403 -0.01812 0.02675 0.03936 0.09704 0.10064 0.10881 0.11539 0.12148 0.13271 0.13484 0.14236 0.14758 0.15166 0.16054 0.16795 0.18171 0.18973 0.20006 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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 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|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 1.13233 0.85941 0.95155 0.88015 1.17126 1.12787 1.16338 0.40148 0.35170 0.37483 1.13246 0.85920 0.97324 0.84850 1.12013 1.13814 1.15009 0.38653 0.27840 0.30931 1.15975 0.83028 0.88813 0.75178 1.00203 1.11076 0.81489 -0.04460 0.21292 0.27089 1.17438 0.81380 0.75718 0.41937 0.92757 0.91716 0.74748 -0.19463 -0.18137 0.19565 1.17425 0.81374 0.75362 0.42162 0.92460 0.90259 0.81504 -0.11437 -0.05134 0.21343 1.17430 0.81373 0.75352 0.44676 0.91523 0.93116 0.78115 -0.10202 -0.19269 0.21098 1.17420 0.81420 0.71658 0.71747 0.85801 0.94965 0.89062 0.10919 0.22294 0.10966 1.17435 0.81380 0.76266 0.40676 0.92760 0.87486 0.78975 -0.02652 0.14250 0.21556 1.17439 0.81401 0.76590 0.53724 0.88950 0.94750 0.75710 0.23832 0.20653 0.22547 1.17433 0.81396 0.75204 0.55015 0.93477 0.93531 0.76603 0.04678 0.15743 0.22763 1.17422 0.81435 0.72706 0.67805 0.91775 0.93089 0.87138 0.21457 0.24118 0.12988 1.17438 0.81398 0.75708 0.52940 0.91348 0.95671 0.75019 0.08296 0.10511 0.22080 1.17454 0.81369 0.80327 0.28440 0.77459 0.91063 0.79433 0.18168 0.16372 0.08004 1.17439 0.81407 0.75505 0.53427 0.93583 0.93144 0.75216 0.03200 0.08685 0.23953 1.17439 0.81411 0.75585 0.53200 0.94863 0.91759 0.75511 0.14133 -0.05443 0.23838 0.50560 0.23800 0.51176 0.27180 0.51588 0.22862 0.51522 0.23065 0.51371 0.25792 0.51448 0.25841 0.51360 0.25271 0.51272 0.22179 0.51783 0.24825 0.51796 0.24538 0.47027 0.14768 1.2830 -1.1646 -0.9536 1.9778 -70.5972 -86.1916 -92.5272 3.1979 -3.7609 5.0778 12.5081 -3.0862 -9.4219 3.1979 -3.7609 5.0778 -28.8742 -24.3121 -1.6393 11.7492 -11.3510 -2.1722 0.8632 1.9679 -19.5450 11.5047 -2324.9214 -1189.3375 -260.7811 -46.3927 -13.2876 -6.1480 65.3260 36.3719 12.4760 -547.2742 -502.3211 -246.2568 20.7098 -41.8811 -9.1329 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 0 190.13389999999993 AuxInfo=1/0/N:11,7,14,15,10,12,9,4,6,8,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s7;s8;s1s2s5;s10;s12s14;s7;s7;s9;s10;s11;s11;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309177 0.000000 5.108405 5.196675 0.000000 2.946873 3.634160 2.474485 0.000000 2.423551 2.459937 2.871093 1.412759 0.000000 3.643114 3.046242 2.490449 2.476435 1.451568 0.000000 2.923947 4.175189 3.805545 1.521032 2.607672 3.914366 0.000000 4.821906 4.456996 1.389116 2.822306 2.482057 1.451240 4.334761 0.000000 4.331591 4.832384 1.341309 1.439292 2.433607 2.787748 2.529238 2.333946 0.000000 4.172949 2.972301 3.766964 3.820029 2.554655 1.435162 5.157716 2.473678 4.218955 0.000000 3.495117 4.208491 4.684494 2.557763 3.318762 4.596958 1.553761 5.122134 3.506401 5.705350 0.000000 6.072782 5.440376 2.408507 4.252796 3.800600 2.498264 5.763085 1.430832 3.627241 2.843747 6.507754 0.000000 1.404767 1.254589 4.369169 2.545829 1.498490 2.533790 3.087562 3.849991 3.834783 2.979800 3.466722 5.031623 0.000000 5.545095 4.293353 4.216690 4.935053 3.817036 2.460947 6.368039 2.828797 5.013753 1.397453 6.940890 2.443722 4.376991 0.000000 6.374336 5.379905 3.692901 5.119317 4.316345 2.866930 6.632711 2.452303 4.784963 2.462097 7.295484 1.395042 5.244492 1.430293 0.000000 2.282563 4.066333 4.534468 2.165092 2.874292 4.268281 1.101676 4.897816 3.332359 5.362473 2.181331 6.314155 2.936766 6.645530 7.061933 0.000000 3.906173 5.259144 3.900614 2.144027 3.465646 4.613634 1.106192 4.732760 2.562490 5.954674 2.177769 6.116485 4.140912 7.065379 7.143405 1.780322 0.000000 5.031406 5.764499 2.072285 2.185673 3.424831 3.885539 2.687713 3.315367 1.097900 5.315947 3.626037 4.479944 4.723468 6.072476 5.732565 3.561222 2.260018 0.000000 3.798620 2.280721 4.669857 4.207451 2.808839 2.191753 5.345028 3.468654 4.901675 1.092418 5.764957 3.935799 2.640523 2.158607 3.448445 5.388903 6.265413 5.990349 0.000000 4.391724 4.726559 4.447165 2.817896 3.655191 4.704543 2.208322 4.998479 3.378745 5.859710 1.104831 6.303315 4.084226 6.970760 7.170906 3.106991 2.545017 3.389962 6.055201 0.000000 4.048803 5.023019 5.654416 3.508659 4.323881 5.655766 2.196795 6.177175 4.405683 6.749388 1.104872 7.574822 4.307331 8.012465 8.383357 2.518032 2.505286 4.337835 6.745565 1.789751 0.000000 3.045371 3.365548 5.034607 2.851902 3.122410 4.391388 2.210173 5.180118 4.012832 5.281637 1.104713 6.521343 2.872946 6.570719 7.116405 2.544481 3.106963 4.380430 5.165565 1.785034 1.786309 0.000000 6.953139 6.459030 2.581674 4.837243 4.643731 3.470030 6.292591 2.162350 3.918674 3.937175 7.066109 1.094097 5.975663 3.454056 2.185965 6.925965 6.476179 4.563365 5.029327 6.754918 8.101903 7.212738 0.000000 6.167189 4.715571 5.311997 5.919429 4.708013 3.450421 7.303131 3.924335 6.089333 2.158261 7.811957 3.430931 5.019651 1.095565 2.188284 7.506722 8.057928 7.156410 2.477474 7.878407 8.868608 7.338986 4.359483 0.000000 7.441568 6.380300 4.573103 6.186069 5.411582 3.962068 7.703637 3.448735 5.754107 3.447021 8.359029 2.166068 6.312835 2.192100 1.095263 8.144873 8.175084 6.642552 4.342073 8.186862 9.450255 8.183604 2.535367 2.514887 0.000000 0.996801 2.356374 6.052263 3.895494 3.274319 4.395136 3.749537 5.672740 5.299368 4.689335 4.059124 6.863661 1.960729 6.053817 7.026822 3.040553 4.741568 5.995732 4.102422 4.998774 4.475482 3.429319 7.794541 6.540241 8.069573 0.000000 0.9988162 0.4935862 0.3541879 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5896 LenP2D= 20278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.59D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.950350642668 -667.953380233299 -0.003029590630 -668.122767867864 -0.169387634566 -668.065193991417 0.057573876447 -668.209626746072 -0.144432754655 -668.219416785090 -0.009790039018 -668.219908209718 -0.000491424628 -668.220068087647 -0.000159877929 -668.220075419470 -0.000007331823 -668.220099997760 -0.000024578290 -668.220099372743 0.000000625017 -668.220100410375 -0.000001037632 -668.220100482419 -0.000000072044 -668.220100523750 -0.000000041331 -668.220100528587 -0.000000004837 -668.220100528785 -0.000000000197 -668.220100528788 -0.000000000003 -668.220100528801 -0.000000000013 -668.220100529 18 6.656331052220e+02 -3.446187078029e+03 1.168172989169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04786496e-01 -4.58201677e-01 -3.75159607e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011471540 0.001903094 -0.028160963 -0.010078959 -0.042311494 0.056421428 -0.018131138 0.006434619 0.001166164 0.005437504 0.020019727 -0.008776514 -0.012529156 -0.010491627 0.004675830 0.002400551 -0.006728589 0.003215165 0.009538564 -0.003293733 -0.015197121 -0.004485052 0.015024050 -0.000352868 0.012648455 -0.007644092 0.000010864 0.016681976 -0.006012693 -0.001401227 0.006842214 0.000489549 0.007427225 0.011785993 0.015290732 -0.002660877 0.007584728 0.028214759 -0.036602630 -0.016311193 -0.001778477 0.001161589 -0.012963729 -0.012815861 0.002359342 -0.002766971 0.004810736 0.004946853 -0.002907020 0.000733099 0.003204833 -0.000136060 -0.000841337 -0.000325506 -0.000347874 -0.001718794 0.000279341 -0.002027392 0.004477003 0.002583565 0.005782299 0.000299543 -0.000713665 -0.001610166 -0.004297800 0.002148755 0.000893915 0.001897366 -0.000218241 -0.001011142 -0.003412981 0.000443274 -0.003738643 0.001117155 0.000325767 -0.002023242 0.000636046 0.004039617 0.056421428 0.012327037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.229311676241 -668.229354719060 -0.000043042820 -668.229393573443 -0.000038854383 -668.229391949225 0.000001624219 -668.229394060010 -0.000002110785 -668.229394038822 0.000000021188 -668.229394077115 -0.000000038294 -668.229394079501 -0.000000002385 -668.229394079659 -0.000000000159 -668.229394079726 -0.000000000067 -668.229394079708 0.000000000018 -668.229394080 11 6.649870015939e+02 -3.427436152037e+03 1.159230483589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823848 -18.781137 -14.008813 -10.054529 -9.949653 -9.949568 -9.943555 -9.940881 -9.939123 -9.917779 -9.917273 -9.913591 -9.912452 -9.908423 -9.895397 -1.031076 -0.948750 -0.876476 -0.781224 -0.767260 -0.714103 -0.684925 -0.669727 -0.633655 -0.589493 -0.578511 -0.545941 -0.542560 -0.490740 -0.481930 -0.458370 -0.431231 -0.423007 -0.412718 -0.402360 -0.398541 -0.388472 -0.382922 -0.382001 -0.370068 -0.351949 -0.347665 -0.330487 -0.320205 -0.310725 -0.308110 -0.307767 -0.286929 -0.280078 -0.247342 -0.235258 -0.216539 -0.211245 -0.111039 -0.061263 -0.056730 -0.016356 0.024482 0.036273 0.096156 0.101801 0.105324 0.110701 0.117154 0.128421 0.131534 0.137469 0.149859 0.152838 0.159276 0.163199 0.174928 0.185795 0.194605 0.201109 0.205203 0.223235 0.233848 0.241599 0.246164 0.250699 0.254790 0.267643 0.272147 0.283943 0.298375 0.304485 0.309907 0.320815 0.335769 0.339686 0.342653 0.350790 0.356581 0.365322 0.369710 0.379919 0.388976 0.389754 0.397015 0.408745 0.409308 0.423989 0.436903 0.444904 0.451835 0.459244 0.477592 0.487404 0.511720 0.523986 0.540703 0.547135 0.552447 0.579859 0.590599 0.605196 0.618793 0.630925 0.633992 0.666844 0.677751 0.702602 0.707729 0.736102 0.774609 0.787476 0.819365 0.839404 0.844517 0.867579 0.886935 0.921468 0.934739 0.944241 0.963412 0.985972 0.997294 1.009280 1.035964 1.079075 1.095848 1.101921 1.111644 1.129633 1.140108 1.158920 1.188145 1.211542 1.236046 1.288895 1.322011 1.372007 1.455393 1.494836 1.588156 1.705302 22.265843 22.469422 22.508578 22.566085 22.572822 22.588548 22.618585 22.648234 22.671468 22.682271 22.752987 22.783623 31.544561 41.439887 41.532903 29.115971 29.116801 22.045515 15.956044 15.952956 15.953649 15.953719 15.954414 15.953234 15.955421 15.955662 15.953940 15.954082 15.956935 15.957572 2.503485 2.854967 1.816502 1.604194 1.586504 1.514233 1.661785 1.601529 1.727345 1.536001 1.596941 1.496000 1.622232 1.553874 1.276407 1.479015 2.091054 1.333964 1.552217 1.475709 1.324528 1.383693 1.250048 1.275043 1.274831 2.048123 1.239425 1.308951 1.404928 1.429396 1.170208 1.297494 2.235619 1.387093 2.390986 1.249109 1.299853 1.904300 1.806160 1.835027 1.512611 1.796864 1.679449 1.633137 1.170213 1.132582 1.261699 1.749247 1.864630 1.585660 1.287684 1.230604 1.158881 1.289815 1.263925 1.510446 1.489152 1.440243 1.530770 1.426999 1.170504 1.240872 1.455177 1.435146 1.314231 1.336232 1.388933 1.931118 1.518603 1.437427 1.390673 1.632683 1.925090 1.520265 2.020944 1.843851 1.876468 1.577268 1.819673 1.772049 1.923346 1.774758 1.704060 1.829497 1.749269 1.883677 2.092080 2.012969 2.388956 2.190093 2.252653 2.313344 2.050569 1.686195 2.153320 1.834472 2.125750 2.636003 2.070900 2.564748 2.276166 2.641578 2.443284 2.707856 2.646275 2.169706 2.678943 2.305445 2.238980 2.501675 2.330376 2.952522 2.373811 2.809134 2.561576 2.695405 2.593505 2.915724 2.834362 2.760747 2.903029 2.820890 2.889819 2.883617 2.996668 2.641885 2.700262 2.652631 2.699796 2.729929 2.911208 2.697619 3.095008 2.683874 2.871953 2.947689 2.783455 2.820423 3.010897 3.884095 4.708996 5.245530 57.412992 57.409398 57.398692 57.398831 57.405344 57.412365 57.402492 57.389152 57.397322 57.398344 57.391507 57.385185 80.067966 105.854896 105.841025 6.649870015940D+02 PT2001.600S Sat Jan 6 15:28:28 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.413960 -0.196006 0.003171 0.423419 0.146817 0.267893 -0.562519 -0.081331 -0.555961 -0.358429 -0.699327 -0.304093 0.019109 -0.255569 -0.222966 0.256400 0.216433 0.255498 0.254130 0.228367 0.227111 0.233691 0.265495 0.233923 0.236654 0.382050 0.00000 -9.94957 -9.94355 -9.94088 -9.93912 -9.91778 -9.91727 -9.91359 -9.91245 -9.90842 -9.89540 -1.03108 -0.94875 -0.87648 -0.78122 -0.76726 -0.71410 -0.68493 -0.66973 -0.63365 -0.58949 -0.57851 -0.54594 -0.54256 -0.49074 -0.48193 -0.45837 -0.43123 -0.42301 -0.41272 -0.40236 -0.39854 -0.38847 -0.38292 -0.38200 -0.37007 -0.35195 -0.34766 -0.33049 -0.32021 -0.31073 -0.30811 -0.30777 -0.28693 -0.28008 -0.24734 -0.23526 -0.21654 -0.21124 -0.11104 -0.06126 -0.05673 -0.01636 0.02448 0.03627 0.09616 0.10180 0.10532 0.11070 0.11715 0.12842 0.13153 0.13747 0.14986 0.15284 0.15928 0.16320 0.17493 0.18579 0.19460 0.20111 0.20520 0.22324 0.23385 0.24160 0.24616 0.25070 0.25479 0.26764 0.27215 0.28394 0.29838 0.30449 0.30991 0.32082 0.33577 0.33969 0.34265 0.35079 0.35658 0.36532 0.36971 0.37992 0.38898 0.38975 0.39701 0.40875 0.40931 0.42399 0.43690 0.44490 0.45184 0.45924 0.47759 0.48740 0.51172 0.52399 0.54070 0.54714 0.55245 0.57986 0.59060 0.60520 0.61879 0.63092 0.63399 0.66684 0.67775 0.70260 0.70773 0.73610 0.77461 0.78748 0.81937 0.83940 0.84452 0.86758 0.88693 0.92147 0.93474 0.94424 0.96341 0.98597 0.99729 1.00928 1.03596 1.07908 1.09585 1.10192 1.11164 1.12963 1.14011 1.15892 1.18814 1.21154 1.23605 1.28889 1.32201 1.37201 1.45539 1.49484 1.58816 1.70530 22.26584 22.46942 22.50858 22.56609 22.57282 22.58855 22.61858 22.64823 22.67147 22.68227 22.75299 22.78362 31.54456 41.43989 41.53290 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82385 -18.78114 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|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 1.13238 0.85935 0.95429 0.89716 1.12930 1.12693 1.18469 0.36108 0.35166 0.42317 1.13254 0.85914 0.97565 0.87053 1.16714 1.12437 1.08040 0.41084 0.28911 0.32692 1.15980 0.83022 0.89191 0.76694 0.99324 1.10492 0.81116 -0.03115 0.20748 0.26889 1.17443 0.81381 0.75742 0.43463 0.92106 0.90971 0.73589 -0.17904 -0.18763 0.18903 1.17431 0.81380 0.74927 0.47924 0.91329 0.88982 0.80789 -0.11971 -0.03895 0.21882 1.17434 0.81375 0.75192 0.47060 0.90649 0.92204 0.77489 -0.11542 -0.19019 0.20932 1.17423 0.81421 0.71860 0.71223 0.84618 0.94713 0.89083 0.11192 0.19123 0.12832 1.17437 0.81381 0.76342 0.41533 0.92641 0.86908 0.78567 -0.03198 0.14640 0.21757 1.17441 0.81401 0.76654 0.53419 0.88301 0.94717 0.75751 0.24418 0.20872 0.23260 1.17436 0.81399 0.75219 0.56910 0.92344 0.93900 0.75629 0.03867 0.16433 0.22917 1.17426 0.81436 0.72595 0.69110 0.90887 0.92412 0.86558 0.20758 0.23581 0.14119 1.17440 0.81400 0.75683 0.54159 0.90932 0.95071 0.74806 0.07682 0.10326 0.22368 1.17464 0.81373 0.80082 0.31645 0.76974 0.89879 0.76445 0.15706 0.15183 0.09966 1.17442 0.81409 0.75543 0.54338 0.92674 0.92759 0.74681 0.03733 0.08123 0.24405 1.17442 0.81414 0.75577 0.54492 0.94330 0.91027 0.75014 0.13830 -0.04237 0.24040 0.50869 0.22919 0.51445 0.27708 0.51658 0.23145 0.51188 0.21667 0.51029 0.26368 0.51098 0.26528 0.51220 0.25700 0.51163 0.22413 0.51541 0.25358 0.51518 0.25038 0.47136 0.14517 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.420000 -0.236651 -0.003410 0.430691 0.112227 0.282262 -0.534868 -0.080084 -0.562347 -0.360531 -0.688821 -0.298672 0.052821 -0.251077 -0.229271 0.262118 0.208468 0.251961 0.271445 0.226028 0.223744 0.230808 0.264242 0.231005 0.234447 0.383464 0.00000 5.82873251e-01 -3.59123826e-01 -2.91102515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4815 -0.9128 -0.7399 1.8909 -69.8216 -87.3459 -92.5814 2.3710 -2.8253 4.2168 13.4281 -4.0963 -9.3318 2.3710 -2.8253 4.2168 -24.7822 -19.1251 -0.1583 15.3129 -15.0950 2.3578 1.3381 2.6653 -15.7358 8.2215 -2390.1158 -1226.3234 -243.8641 -50.0447 1.9165 -3.0723 75.0036 50.1326 32.5348 -549.3503 -520.4125 -252.1763 19.4694 -29.8016 -2.4012 0 -668.2293941 5.668E-9 3.828E-5 9.9834545,-3.0454971,-6.9379574,1.7628109,-2.1005379,3.1350794 C01 [X(C12H11N1O2)] 0.5828733 -0.3591238 -0.2911025 @ -0.000039399 -0.000017683 0.000056044 -0.000003423 -0.000012751 0.000000164 -0.000102302 -0.000071382 0.000009435 -0.000012661 0.000123821 -0.000036219 -0.000052510 -0.000103806 0.000015595 0.000060818 -0.000054182 0.000000068 -0.000017018 -0.000014602 -0.000014225 0.000029606 0.000121555 -0.000023616 0.000147781 -0.000052643 0.000030174 -0.000021013 0.000019441 0.000000496 0.000011133 -0.000000090 -0.000003772 0.000002512 -0.000007405 0.000020170 0.000032456 0.000057081 -0.000065013 -0.000004566 -0.000005352 -0.000002564 0.000016413 -0.000003078 -0.000004133 -0.000006022 0.000024254 0.000002114 0.000011187 0.000003351 0.000008312 -0.000022059 0.000006459 0.000004602 -0.000004691 0.000000472 -0.000006161 -0.000000796 -0.000016256 0.000002158 -0.000009212 -0.000011358 0.000008663 -0.000000276 -0.000008086 0.000010621 -0.000017541 -0.000009334 0.000008363 0.000006846 0.000001071 -0.000007823 0.000003060 0.000013830 -0.000000466 -0.000008322 0.000016671 -0.000012987 190.13389999999993 AuxInfo=1/0/N:11,7,14,15,10,12,9,4,6,8,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s7;s8;s1s2s5;s10;s12s14;s7;s7;s9;s10;s11;s11;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000228525 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:11,7,14,15,10,12,9,4,6,8,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s7;s8;s1s2s5;s10;s12s14;s7;s7;s9;s10;s11;s11;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2824.inp" -scrdir="/scratch/" chk=000228525-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 000228525 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000129 0.000045 0.009555 0.003338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.223765e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.9892793494 172 404 172 53 53 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 26 26 26 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 0 190.13389999999993 AuxInfo=1/0/N:11,7,14,15,10,12,9,4,6,8,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s7;s8;s1s2s5;s10;s12s14;s7;s7;s9;s10;s11;s11;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309177 0.000000 5.108405 5.196675 0.000000 2.946874 3.634161 2.474485 0.000000 2.423550 2.459938 2.871093 1.412758 0.000000 3.643114 3.046242 2.490449 2.476435 1.451568 0.000000 2.923947 4.175189 3.805545 1.521031 2.607671 3.914366 0.000000 4.821906 4.456996 1.389116 2.822306 2.482057 1.451239 4.334760 0.000000 4.331591 4.832384 1.341309 1.439291 2.433606 2.787748 2.529238 2.333946 0.000000 4.172948 2.972301 3.766964 3.820029 2.554656 1.435162 5.157716 2.473678 4.218955 0.000000 3.495117 4.208492 4.684494 2.557763 3.318762 4.596958 1.553761 5.122134 3.506401 5.705351 0.000000 6.072781 5.440376 2.408507 4.252796 3.800600 2.498264 5.763084 1.430833 3.627242 2.843746 6.507755 0.000000 1.404767 1.254589 4.369169 2.545829 1.498490 2.533790 3.087561 3.849991 3.834782 2.979800 3.466722 5.031623 0.000000 5.545094 4.293353 4.216690 4.935053 3.817036 2.460947 6.368039 2.828798 5.013753 1.397453 6.940890 2.443722 4.376991 0.000000 6.374336 5.379904 3.692901 5.119317 4.316346 2.866930 6.632711 2.452304 4.784964 2.462097 7.295484 1.395042 5.244492 1.430294 0.000000 2.282563 4.066333 4.534468 2.165092 2.874291 4.268281 1.101676 4.897815 3.332358 5.362472 2.181331 6.314155 2.936765 6.645530 7.061933 0.000000 3.906173 5.259144 3.900614 2.144026 3.465645 4.613634 1.106192 4.732760 2.562490 5.954674 2.177768 6.116486 4.140911 7.065379 7.143406 1.780322 0.000000 5.031405 5.764499 2.072285 2.185672 3.424830 3.885539 2.687713 3.315366 1.097900 5.315947 3.626037 4.479944 4.723468 6.072476 5.732566 3.561222 2.260018 0.000000 3.798619 2.280721 4.669857 4.207451 2.808840 2.191753 5.345028 3.468653 4.901675 1.092418 5.764957 3.935799 2.640523 2.158607 3.448445 5.388903 6.265412 5.990349 0.000000 4.391724 4.726559 4.447165 2.817897 3.655191 4.704543 2.208322 4.998479 3.378745 5.859710 1.104832 6.303315 4.084226 6.970761 7.170906 3.106992 2.545017 3.389961 6.055201 0.000000 4.048803 5.023019 5.654415 3.508659 4.323880 5.655766 2.196795 6.177174 4.405682 6.749388 1.104871 7.574822 4.307330 8.012464 8.383356 2.518033 2.505286 4.337834 6.745565 1.789750 0.000000 3.045371 3.365548 5.034607 2.851903 3.122409 4.391388 2.210173 5.180118 4.012832 5.281636 1.104713 6.521343 2.872946 6.570719 7.116405 2.544481 3.106963 4.380429 5.165566 1.785034 1.786309 0.000000 6.953139 6.459031 2.581674 4.837244 4.643732 3.470030 6.292591 2.162351 3.918674 3.937176 7.066110 1.094098 5.975663 3.454057 2.185966 6.925965 6.476179 4.563366 5.029327 6.754918 8.101903 7.212739 0.000000 6.167188 4.715570 5.311997 5.919429 4.708014 3.450421 7.303131 3.924335 6.089334 2.158261 7.811957 3.430931 5.019650 1.095565 2.188285 7.506721 8.057928 7.156409 2.477473 7.878407 8.868607 7.338986 4.359484 0.000000 7.441568 6.380300 4.573103 6.186069 5.411582 3.962068 7.703637 3.448736 5.754107 3.447021 8.359030 2.166068 6.312835 2.192101 1.095262 8.144873 8.175084 6.642552 4.342073 8.186862 9.450255 8.183604 2.535368 2.514887 0.000000 0.996801 2.356375 6.052264 3.895495 3.274320 4.395137 3.749537 5.672740 5.299368 4.689335 4.059125 6.863662 1.960730 6.053817 7.026823 3.040552 4.741568 5.995732 4.102422 4.998775 4.475483 3.429320 7.794542 6.540241 8.069573 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:11,7,14,15,10,12,9,4,6,8,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s7;s8;s1s2s5;s10;s12s14;s7;s7;s9;s10;s11;s11;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9988162 0.4935862 0.3541879 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= 6328 NPrTT= 32733 LenC2= 5896 LenP2D= 20278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.59D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.965785574594 -668.047637747521 -0.081852172927 -668.083902821623 -0.036265074102 -667.681779965783 0.402122855840 -668.198502471806 -0.516722506023 -668.225105352868 -0.026602881062 -668.229177309579 -0.004071956710 -668.229431222404 -0.000253912825 -668.229469246721 -0.000038024317 -668.229473154874 -0.000003908154 -668.229398659313 0.000074495562 -668.229398847440 -0.000000188128 -668.229398787194 0.000000060247 -668.229398970345 -0.000000183152 -668.229398988053 -0.000000017708 -668.229398988732 -0.000000000679 -668.229398988774 -0.000000000042 -668.229398988786 -0.000000000011 -668.229398988779 0.000000000006 -668.229398989 19 6.649869876702e+02 -3.427436211356e+03 1.159230545348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 5.21D+02 1.41D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.60D+02 2.24D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 9.55D-01 8.55D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 6.85D-04 2.40D-03. 56 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 9.22D-08 2.64D-05. 11 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 1.05D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.67D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.237 11.573 154.989 7.446 5.336 73.219 404.056 36.760 355.243 31.383 27.782 125.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1320.600S Sat Jan 6 15:34:08 2018 -18.82384 -18.78114 -14.00881 -10.05453 -9.94965 -9.94957 -9.94355 -9.94089 -9.93912 -9.91777 -9.91727 -9.91359 -9.91245 -9.90843 -9.89540 -1.03108 -0.94875 -0.87647 -0.78122 -0.76726 -0.71410 -0.68492 -0.66973 -0.63365 -0.58949 -0.57851 -0.54594 -0.54256 -0.49074 -0.48193 -0.45837 -0.43123 -0.42301 -0.41272 -0.40236 -0.39854 -0.38847 -0.38293 -0.38200 -0.37007 -0.35195 -0.34767 -0.33049 -0.32020 -0.31073 -0.30811 -0.30777 -0.28693 -0.28008 -0.24734 -0.23526 -0.21654 -0.21124 -0.11104 -0.06126 -0.05673 -0.01635 0.02448 0.03627 0.09616 0.10180 0.10532 0.11070 0.11715 0.12842 0.13153 0.13746 0.14984 0.15283 0.15927 0.16319 0.17492 0.18580 0.19460 0.20111 0.20520 0.22323 0.23385 0.24160 0.24617 0.25070 0.25479 0.26764 0.27214 0.28394 0.29838 0.30448 0.30990 0.32082 0.33577 0.33970 0.34266 0.35079 0.35658 0.36531 0.36970 0.37991 0.38896 0.38975 0.39701 0.40874 0.40929 0.42399 0.43690 0.44490 0.45183 0.45925 0.47758 0.48741 0.51171 0.52397 0.54071 0.54713 0.55244 0.57987 0.59059 0.60519 0.61880 0.63093 0.63400 0.66685 0.67775 0.70261 0.70773 0.73610 0.77460 0.78747 0.81935 0.83940 0.84450 0.86758 0.88694 0.92147 0.93474 0.94424 0.96340 0.98595 0.99730 1.00926 1.03595 1.07908 1.09585 1.10191 1.11165 1.12962 1.14010 1.15892 1.18816 1.21155 1.23605 1.28890 1.32201 1.37199 1.45538 1.49483 1.58815 1.70531 22.26584 22.46942 22.50858 22.56609 22.57282 22.58855 22.61859 22.64823 22.67147 22.68227 22.75299 22.78362 31.54456 41.43989 41.53290 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.419987 -0.236635 -0.003414 0.430672 0.112239 0.282268 -0.535035 -0.080073 -0.562364 -0.360444 -0.688802 -0.298688 0.052797 -0.251094 -0.229297 0.262168 0.208511 0.251979 0.271427 0.226033 0.223754 0.230819 0.264236 0.231003 0.234462 0.383466 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 O O N C C C C C C C C C C C C -0.036521 -0.236635 -0.003414 0.430672 0.112239 0.282268 -0.064356 -0.080073 -0.310385 -0.089017 -0.008196 -0.034452 0.052797 -0.020091 0.005165 0.00000 -5.99726018e-01 3.35625272e-01 -2.85021727e-01 2.08237114e+02 1.15732405e+01 1.54989444e+02 7.44630039e+00 5.33564197e+00 7.32193889e+01 -4.7029 0.0004 0.0006 0.0007 7.0893 11.9205 56.5616 58.4491 68.4311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.5538 58.4419 68.3877 99.3176 185.2686 197.3575 200.5231 210.4728 305.0641 319.6092 355.1599 383.6541 422.6230 454.6381 478.3843 527.2471 543.6887 563.9562 596.2816 612.7341 662.1805 675.5868 712.6124 742.8300 778.6061 792.2688 810.5928 817.5459 885.8676 898.9709 933.7140 962.0815 972.0123 999.0862 1013.4069 1030.3425 1062.3346 1067.9139 1092.6654 1139.8128 1173.8144 1207.6125 1231.8400 1256.6551 1279.4481 1285.1141 1322.8242 1335.6924 1372.9072 1385.2108 1393.5567 1429.4528 1451.6902 1475.6257 1476.3756 1487.4520 1491.9118 1552.6217 1559.8135 1618.6744 1631.0346 2983.5861 3007.3540 3071.5041 3082.8577 3095.0448 3110.5149 3134.9991 3151.5944 3171.2831 3181.6649 3500.1658 9.8734 2.9809 3.9104 4.1225 4.3642 4.1956 4.0931 1.1822 4.0249 4.6108 3.9731 4.9830 3.4736 4.2773 3.4462 7.0678 4.0382 3.0603 4.7262 1.5527 5.2989 2.8929 4.9023 4.2406 1.4703 1.3141 3.1248 4.5236 1.7731 4.1321 1.4198 3.4400 1.3879 1.3331 3.6541 2.1094 1.9123 2.2721 1.8773 1.5058 1.3557 2.7048 1.7465 1.5089 1.4971 1.9370 1.7936 3.8057 2.3609 2.4786 1.2056 4.0258 2.4339 1.0473 1.0560 1.0910 3.3910 7.4386 7.5105 6.1085 8.6443 1.0349 1.0657 1.0969 1.1000 1.0996 1.0909 1.0865 1.0909 1.0969 1.0966 1.0638 0.0186 0.0060 0.0108 0.0240 0.0883 0.0963 0.0970 0.0309 0.2207 0.2775 0.2953 0.4321 0.3655 0.5209 0.4647 1.1576 0.7033 0.5735 0.9901 0.3435 1.3690 0.7779 1.4667 1.3787 0.5252 0.4860 1.2097 1.7814 0.8198 1.9675 0.7293 1.8760 0.7726 0.7840 2.2111 1.3194 1.2716 1.5267 1.3206 1.1526 1.1006 2.3240 1.5615 1.4039 1.4439 1.8847 1.8492 4.0003 2.6219 2.8021 1.3795 4.8466 3.0221 1.3436 1.3562 1.4222 4.4469 10.5650 10.7663 9.4298 13.5490 5.4279 5.6789 6.0970 6.1596 6.2064 6.2189 6.2913 6.3841 6.4996 6.5407 7.6789 1.6196 0.3542 1.4039 0.3846 0.4082 2.7074 1.4265 0.0422 1.6250 1.1765 3.1170 0.5288 8.3612 1.8026 1.0966 1.9081 2.7094 21.3490 52.5705 87.7176 5.1355 44.0840 1.5088 3.1914 83.3594 7.5068 0.0631 5.8953 0.6582 22.7959 13.2486 30.9224 4.1800 0.3902 35.8329 15.2664 17.1262 187.5654 28.2405 46.8932 10.0333 6.4030 1.0104 1.6363 8.6044 19.2016 19.2906 12.2498 11.2111 9.4641 10.6849 3.3194 6.9876 13.9433 3.4592 15.8189 51.0871 8.9815 4.2039 3.4317 180.2412 33.3797 30.9889 6.9338 50.7159 21.4392 28.5258 5.5427 13.5475 13.7171 13.3827 37.5092 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.36 -0.11 0.36 0.31 0.21 -0.35 0.00 0.02 -0.04 0.00 0.03 -0.06 0.00 0.04 -0.03 0.01 0.02 -0.01 0.00 -0.05 -0.05 0.00 0.01 0.00 0.00 0.03 -0.07 0.04 0.00 0.02 0.00 -0.12 -0.04 -0.01 -0.02 0.07 0.01 0.05 -0.04 0.03 -0.03 0.08 0.01 -0.04 0.12 -0.05 -0.06 -0.03 0.07 -0.06 -0.06 0.00 0.03 -0.11 0.06 0.01 0.01 0.06 -0.10 -0.05 0.01 -0.20 -0.03 -0.07 -0.11 -0.04 -0.04 -0.03 0.08 0.05 -0.04 0.11 0.01 -0.07 0.17 -0.29 -0.08 0.36 -0.05 -0.06 0.11 0.01 -0.04 0.05 0.04 -0.01 0.03 0.02 -0.04 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