Gaussian 09 GINC-KIMIK2025 CBGUSER 000263499 EM64L-G09RevD.01 26-Feb-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 260.16409999999985 0 1 AuxInfo=1/0/N:18,20,13,15,16,10,17,9,8,12,11,19,14,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1/rA:34OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s4;s8;s1;s2s10s11;s8;s4s5s6;s11s13;s9;s7s8;s9;s3s6s16;s1;s10;s4;s13;s15;s16;s17;s18;s18;s18;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10355.inp" -scrdir="/scratch/" chk=000263499.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 000263499 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 13 13 15 16 16 17 18 18 18 20 20 20 11 20 12 31 19 9 14 22 7 14 30 14 19 17 10 13 17 16 18 12 21 12 15 15 23 24 19 25 26 27 28 29 32 33 34 1.382 1.4486 1.3731 0.9978 1.207 1.4172 1.4467 1.0145 1.3709 1.4212 1.0239 1.3056 1.4451 1.3061 1.4124 1.3999 1.4762 1.3545 1.4906 1.3901 1.0882 1.4256 1.3898 1.4033 1.0961 1.0872 1.473 1.0881 1.0998 1.1006 1.1038 1.1006 1.0942 1.0942 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 12 9 9 14 7 7 14 14 5 10 10 13 4 4 16 8 8 12 1 1 12 2 2 10 8 8 15 4 4 5 11 11 13 9 9 19 7 7 8 9 9 9 27 27 28 3 3 6 1 1 1 32 32 33 1 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 20 31 14 22 22 14 30 30 19 17 13 17 17 16 18 18 12 21 21 12 15 15 10 11 11 15 23 23 5 6 6 13 24 24 19 25 25 8 26 26 27 28 29 28 29 29 6 16 16 32 33 34 33 34 34 117.1841 110.7905 118.0187 119.4751 122.5062 118.0633 122.3748 119.5618 121.8746 118.6806 120.2047 117.8534 121.9419 119.8358 115.4001 124.7641 119.0027 121.8153 119.182 112.4319 127.3814 120.1867 117.2541 122.2012 120.5447 120.8835 119.8725 119.244 112.053 122.6129 125.334 119.1776 121.4505 119.3719 122.3793 122.282 115.3387 118.4174 126.3393 115.2432 112.3048 111.4229 112.3075 106.2227 107.9766 106.2225 119.3441 125.3772 115.2787 110.191 110.1903 101.7481 111.944 111.1605 111.1603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 20 20 11 11 11 31 31 14 14 22 22 9 9 22 22 14 30 7 7 30 30 19 19 14 14 5 5 13 13 17 17 10 10 17 17 10 10 13 13 4 4 18 18 4 4 4 16 16 16 8 8 21 21 1 1 15 15 1 1 12 12 8 8 23 23 9 9 25 25 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 11 11 20 20 20 12 12 9 9 9 9 14 14 14 14 7 7 14 14 14 14 14 14 19 19 17 17 10 10 10 10 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 18 18 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 19 19 19 19 12 15 32 33 34 10 11 16 18 16 18 5 6 5 6 17 17 4 6 4 6 4 5 3 16 8 26 12 21 12 21 15 23 15 23 7 26 7 26 19 25 19 25 27 28 29 27 28 29 2 11 2 11 2 10 2 10 13 24 13 24 11 24 11 24 3 6 3 6 -179.9852 0.0163 62.0034 -62.016 179.9939 -179.9963 0.0038 0.0117 -179.9922 179.9808 -0.0231 179.975 -0.012 0.0068 -179.9801 -179.9454 -0.0744 179.9425 -0.071 0.0678 -179.9457 0.0077 -179.9774 -179.9892 -0.003 -179.9727 0.0115 -0.0013 179.9967 179.9978 -0.0043 0.0015 -179.9957 -179.9975 0.0053 179.9424 -0.0435 -0.0586 179.9555 -0.0078 179.9946 179.9965 -0.0011 -60.9785 179.9873 60.9516 119.0174 -0.0168 -119.0526 -179.9997 0.0002 0.0023 -179.9978 0.0019 -179.998 -179.9995 0.0007 179.998 -0.0025 -0.0004 179.9991 -0.0007 179.9998 179.9966 -0.0029 179.9884 0.0032 -0.0139 -179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 8630 LenP2D= 27521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.48D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.01049 0.01080 0.01166 0.01255 0.01410 0.01502 0.01513 0.01589 0.01680 0.01723 0.01745 0.01789 0.01907 0.01930 0.01947 0.01990 0.02007 0.02042 0.02048 0.02067 0.02086 0.02138 0.02152 0.02205 0.02934 0.05521 0.07173 0.07394 0.09998 0.10599 0.11524 0.14060 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16082 0.16555 0.16594 0.16761 0.21526 0.22201 0.22537 0.23422 0.23620 0.23905 0.24151 0.24657 0.25000 0.25000 0.25000 0.25002 0.25516 0.25923 0.30726 0.31778 0.32630 0.33303 0.33619 0.33638 0.33673 0.33967 0.34114 0.34206 0.34333 0.34797 0.34938 0.35043 0.35162 0.36358 0.37126 0.39302 0.39850 0.41303 0.41532 0.42469 0.43580 0.44056 0.44638 0.45293 0.46222 0.47903 0.48707 0.49488 0.49855 0.51082 0.54541 0.60483 0.67717 0.89731 RFO step: Lambda=-5.77278347D-06. 1 2 3 0.00129442 0.00000236 0.00000000 0.00000217 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.66309 2.76852 2.64346 1.87901 2.39304 2.65795 2.66403 1.93138 2.60579 2.64916 1.95080 2.48590 2.70805 2.48971 2.68994 2.68832 2.76980 2.59718 2.85084 2.64972 2.06983 2.69246 2.66692 2.66238 2.06724 2.06740 2.79790 2.06380 2.09952 2.09186 2.07953 2.09186 2.09032 2.09032 2.07786 2.05443 1.88896 2.08820 2.07670 2.11829 2.10490 2.10123 2.07705 2.08667 2.04640 2.08661 2.07852 2.11805 2.06428 2.02716 2.19174 2.09568 2.11816 2.06935 1.97345 2.20856 2.10117 2.09520 2.09455 2.09343 2.10209 2.07134 2.10975 1.97486 2.16739 2.14094 2.08738 2.10713 2.08867 2.12155 2.10525 2.05639 2.11039 2.13578 2.03701 1.94583 1.92167 1.94579 1.88301 1.88214 1.88300 2.10955 2.13533 2.03829 1.93484 1.93484 1.83998 1.91696 1.91799 1.91799 -3.14156 0.00004 1.06686 -1.06694 3.14155 3.14158 -0.00001 0.00070 -3.14065 3.14127 -0.00008 3.14071 -0.00089 0.00016 -3.14144 -3.14144 0.00003 -3.14121 0.00039 0.00051 -3.14108 -0.00070 3.14088 3.13744 0.00229 -3.14155 0.00002 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14158 -3.14158 -0.00001 3.14159 0.00002 -0.00001 -3.14159 0.00100 -3.14095 -3.14087 0.00037 -1.05254 3.14130 1.05201 2.08932 -0.00002 -2.08932 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 -3.13754 -0.00248 0.00440 3.13945 -0.00010 0.00010 0.00010 -0.00012 -0.00053 -0.00009 0.00013 0.00007 0.00040 0.00016 -0.00002 -0.00083 0.00050 0.00002 0.00015 -0.00006 0.00018 -0.00003 0.00002 0.00017 0.00010 -0.00002 0.00027 0.00019 -0.00003 0.00008 0.00032 0.00015 0.00001 0.00009 0.00007 0.00010 0.00015 0.00015 0.00002 0.00009 0.00031 0.00010 -0.00013 0.00002 0.00023 -0.00010 -0.00012 0.00015 0.00053 0.00001 -0.00007 0.00006 -0.00005 -0.00004 0.00010 0.00010 0.00002 -0.00012 -0.00010 0.00015 -0.00005 0.00025 -0.00017 -0.00007 -0.00009 0.00012 -0.00002 -0.00003 0.00004 -0.00001 0.00010 0.00000 -0.00010 -0.00001 0.00006 -0.00005 0.00006 0.00002 -0.00008 -0.00005 0.00008 -0.00001 -0.00002 0.00002 -0.00002 0.00012 0.00012 -0.00024 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00007 0.00022 -0.00016 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 -0.00008 -0.00006 -0.00007 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 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 -0.00021 0.00017 -0.00023 0.00015 0.00008 0.00033 0.00027 -0.00024 -0.00092 -0.00118 0.00081 0.00015 -0.00018 0.00057 0.00015 -0.00194 0.00258 -0.00017 0.00018 0.00002 0.00007 0.00060 0.00044 0.00009 0.00027 0.00022 0.00033 0.00032 -0.00010 0.00022 -0.00005 0.00030 0.00023 0.00020 -0.00002 0.00020 0.00036 0.00036 0.00001 -0.00009 0.00017 -0.00024 0.00004 0.00020 0.00063 -0.00024 -0.00040 0.00081 0.00073 0.00001 -0.00030 0.00029 0.00049 0.00037 -0.00086 0.00031 0.00007 -0.00039 -0.00004 0.00016 -0.00012 0.00088 -0.00067 -0.00021 -0.00027 0.00047 -0.00020 -0.00084 0.00007 0.00077 0.00028 0.00007 -0.00035 0.00030 -0.00080 0.00051 0.00030 -0.00017 -0.00014 -0.00041 0.00013 -0.00036 0.00032 0.00004 0.00033 -0.00026 0.00168 -0.00143 -0.00008 -0.00008 0.00021 -0.00013 0.00005 0.00005 0.00002 0.00003 -0.00015 0.00012 -0.00002 0.00000 0.00001 -0.00072 -0.00096 0.00015 -0.00010 0.00092 0.00091 0.00003 0.00002 -0.00002 -0.00003 -0.00012 -0.00011 -0.00011 -0.00010 0.00068 0.00067 0.00388 -0.00225 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00096 -0.00062 -0.00069 -0.00035 0.00033 0.00011 -0.00016 0.00007 -0.00015 -0.00042 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 -0.00001 -0.00380 0.00244 -0.00413 0.00211 -0.00049 -0.00008 -0.00032 -0.00007 -0.00039 0.00061 0.00011 -0.00004 0.00056 0.00005 -0.00020 0.00004 -0.00035 -0.00004 0.00014 -0.00032 0.00051 -0.00053 -0.00037 0.00018 -0.00002 -0.00010 0.00006 0.00015 0.00001 0.00001 0.00075 0.00010 -0.00021 0.00004 0.00021 0.00004 0.00000 0.00000 0.00003 0.00017 0.00135 0.00019 -0.00044 0.00025 0.00006 0.00011 -0.00017 0.00012 0.00110 0.00005 -0.00013 0.00008 -0.00024 -0.00048 0.00072 0.00003 0.00016 -0.00019 -0.00023 0.00033 -0.00010 -0.00006 0.00011 -0.00005 -0.00011 0.00032 -0.00020 0.00029 -0.00016 -0.00013 0.00017 0.00007 -0.00025 0.00010 0.00082 -0.00092 -0.00028 0.00067 -0.00040 0.00021 0.00043 0.00021 -0.00047 0.00005 -0.00047 0.00040 -0.00038 -0.00001 -0.00005 -0.00005 -0.00023 0.00031 -0.00001 0.00000 -0.00002 -0.00002 0.00019 -0.00015 0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00000 0.00005 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00005 -0.00005 -0.00002 -0.00003 0.00003 0.00004 0.00018 -0.00012 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00007 -0.00003 -0.00005 -0.00002 -0.00015 0.00003 0.00021 -0.00016 0.00001 0.00019 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 -0.00016 0.00014 -0.00020 0.00011 -0.00041 0.00025 -0.00005 -0.00031 -0.00131 -0.00056 0.00092 0.00011 0.00037 0.00062 -0.00005 -0.00190 0.00223 -0.00021 0.00031 -0.00030 0.00058 0.00007 0.00007 0.00027 0.00024 0.00012 0.00039 0.00047 -0.00009 0.00023 0.00071 0.00041 0.00002 0.00023 0.00019 0.00024 0.00036 0.00036 0.00004 0.00008 0.00152 -0.00005 -0.00040 0.00045 0.00069 -0.00012 -0.00057 0.00093 0.00183 0.00006 -0.00043 0.00037 0.00025 -0.00011 -0.00014 0.00034 0.00023 -0.00058 -0.00027 0.00049 -0.00022 0.00082 -0.00056 -0.00026 -0.00038 0.00079 -0.00040 -0.00055 -0.00009 0.00064 0.00045 0.00015 -0.00060 0.00040 0.00001 -0.00041 0.00003 0.00051 -0.00053 -0.00021 0.00056 -0.00016 -0.00015 0.00009 -0.00014 0.00014 0.00131 -0.00143 -0.00013 -0.00013 -0.00003 0.00019 0.00004 0.00004 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00075 -0.00100 0.00016 -0.00010 0.00097 0.00096 0.00003 0.00003 -0.00001 -0.00004 -0.00016 -0.00016 -0.00014 -0.00013 0.00071 0.00070 0.00406 -0.00238 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00103 -0.00065 -0.00074 -0.00037 0.00018 0.00014 0.00005 -0.00010 -0.00014 -0.00023 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 -0.00001 -0.00001 -0.00396 0.00258 -0.00433 0.00222 2.66268 2.76877 2.64341 1.87871 2.39173 2.65739 2.66496 1.93149 2.60616 2.64978 1.95076 2.48400 2.71028 2.48949 2.69026 2.68802 2.77038 2.59726 2.85091 2.64999 2.07008 2.69258 2.66732 2.66285 2.06716 2.06764 2.79861 2.06420 2.09954 2.09210 2.07972 2.09210 2.09068 2.09068 2.07789 2.05451 1.89048 2.08815 2.07630 2.11874 2.10559 2.10111 2.07649 2.08760 2.04824 2.08667 2.07809 2.11842 2.06453 2.02705 2.19160 2.09602 2.11839 2.06877 1.97318 2.20905 2.10096 2.09602 2.09399 2.09317 2.10171 2.07213 2.10935 1.97431 2.16729 2.14158 2.08784 2.10727 2.08807 2.12194 2.10526 2.05598 2.11042 2.13629 2.03648 1.94562 1.92223 1.94563 1.88286 1.88224 1.88286 2.10969 2.13664 2.03686 1.93471 1.93471 1.83995 1.91715 1.91803 1.91803 -3.14155 0.00005 1.06690 -1.06697 3.14156 3.14159 0.00000 -0.00005 3.14153 3.14143 -0.00017 -3.14151 0.00006 0.00020 -3.14141 -3.14146 -0.00001 -3.14137 0.00024 0.00037 -3.14121 0.00001 3.14158 3.14151 -0.00009 -3.14159 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 3.14159 -0.00003 -0.00002 3.14156 -0.00003 3.14159 3.14157 0.00001 -1.05236 3.14144 1.05205 2.08922 -0.00016 -2.08955 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14149 0.00010 0.00007 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000831 0.000137 0.004992 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.395950e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 13 13 15 16 16 17 18 18 18 20 20 20 11 20 12 31 19 9 14 22 7 14 30 14 19 17 10 13 17 16 18 12 21 12 15 15 23 24 19 25 26 27 28 29 32 33 34 1.4092 1.465 1.3989 0.9943 1.2663 1.4065 1.4097 1.022 1.3789 1.4019 1.0323 1.3155 1.433 1.3175 1.4235 1.4226 1.4657 1.3744 1.5086 1.4022 1.0953 1.4248 1.4113 1.4089 1.0939 1.094 1.4806 1.0921 1.111 1.107 1.1004 1.107 1.1061 1.1061 1.0996 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 12 9 9 14 7 7 14 14 5 10 10 13 4 4 16 8 8 12 1 1 12 2 2 10 8 8 15 4 4 5 11 11 13 9 9 19 7 7 8 9 9 9 27 27 28 3 3 6 1 1 1 32 32 33 1 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 20 31 14 22 22 14 30 30 19 17 13 17 17 16 18 18 12 21 21 12 15 15 10 11 11 15 23 23 5 6 6 13 24 24 19 25 25 8 26 26 27 28 29 28 29 29 6 16 16 32 33 34 33 34 34 117.7104 108.2294 119.6449 118.986 121.369 120.6019 120.3917 119.0064 119.5571 117.2504 119.5539 119.0905 121.3556 118.2747 116.1476 125.5776 120.0733 121.3616 118.5651 113.0706 126.5411 120.3883 120.046 120.009 119.945 120.4411 118.6792 120.8796 113.1509 124.1821 122.667 119.5983 120.7294 119.6722 121.5556 120.6217 117.8226 120.9165 122.3712 116.7123 111.4877 110.1034 111.4853 107.8888 107.8389 107.8879 120.8681 122.3455 116.7853 110.858 110.858 105.423 109.8336 109.8928 109.8928 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 20 20 11 11 11 31 31 14 14 22 22 9 9 22 22 14 30 7 7 30 30 19 19 14 14 5 5 13 13 17 17 10 10 17 17 10 10 13 13 4 4 18 18 4 4 4 16 16 16 8 8 21 21 1 1 15 15 1 1 12 12 8 8 23 23 9 9 25 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 11 11 20 20 20 12 12 9 9 9 9 14 14 14 14 7 7 14 14 14 14 14 14 19 19 17 17 10 10 10 10 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 18 18 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 19 19 19 12 15 32 33 34 10 11 16 18 16 18 5 6 5 6 17 17 4 6 4 6 4 5 3 16 8 26 12 21 12 21 15 23 15 23 7 26 7 26 19 25 19 25 27 28 29 27 28 29 2 11 2 11 2 10 2 10 13 24 13 24 11 24 11 24 3 6 3 -179.9981 0.0022 61.1266 -61.131 179.9978 179.9995 -0.0005 0.0399 180.054 179.9814 -0.0045 -180.0506 -0.0511 0.0093 -179.9912 -179.9913 0.0017 -179.9779 0.0226 0.0289 -179.9705 -0.0401 179.9593 179.7623 0.1311 -179.9977 0.0012 0.0 -179.9997 179.9995 -0.0002 0.0001 179.9991 -179.9994 -0.0003 179.9999 0.0009 -0.0006 180.0004 0.0571 180.0371 180.0415 0.0215 -60.3059 179.9835 60.2755 119.7094 -0.0012 -119.7092 -180.0 0.0001 -0.0002 179.9998 0.0001 -179.9999 179.9999 -0.0002 179.9999 0.0 0.0002 -179.9997 -0.0002 179.9997 -179.9992 0.0007 -179.7676 -0.1423 0.2519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:18,20,13,15,16,10,17,9,8,12,11,19,14,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1/rA:34OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s4;s8;s1;s2s10s11;s8;s4s5s6;s11s13;s9;s7s8;s9;s3s6s16;s1;s10;s4;s13;s15;s16;s17;s18;s18;s18;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.687083 0.000000 9.981337 10.510659 0.000000 10.063010 9.511503 4.054476 0.000000 7.766225 7.135544 4.714385 2.378436 0.000000 8.618437 8.685011 2.292326 2.415276 2.422939 0.000000 6.422803 5.996894 4.979504 3.648865 1.370876 2.824921 0.000000 4.172472 3.652612 6.933008 6.014721 3.655938 5.033544 2.391749 0.000000 11.163479 10.802324 3.594731 1.417195 3.687574 2.820195 4.840443 7.232158 0.000000 3.632623 2.359207 8.341977 7.154522 4.777395 6.398363 3.654191 1.412414 8.443723 0.000000 1.381986 2.450240 8.795171 8.688229 6.384764 7.311107 5.044381 2.799406 9.806711 2.445157 0.000000 2.333579 1.373071 9.166995 8.404484 6.030419 7.403989 4.804654 2.414793 9.643640 1.390105 1.425550 0.000000 3.726003 4.163282 6.447777 6.403268 4.209453 4.903472 2.838733 1.399919 7.449611 2.438068 2.408773 2.790701 0.000000 8.722074 8.382539 3.478563 1.446738 1.421227 1.305568 2.394234 4.784178 2.455158 6.029984 7.359216 7.198315 5.023632 0.000000 2.484653 3.706981 7.499547 7.793442 5.612355 6.176816 4.241510 2.438364 8.803632 2.830828 1.389779 2.440502 1.403266 6.398520 0.000000 11.083339 11.050785 2.384398 2.398554 4.184465 2.465006 5.070070 7.405439 1.354475 8.721709 9.771991 9.806389 7.366041 2.772572 8.639377 0.000000 5.646153 4.832856 6.270937 4.680580 2.303022 4.130314 1.306124 1.476249 5.975739 2.474382 4.275404 3.749977 2.515119 3.587387 3.801855 6.326446 0.000000 12.500322 11.954525 4.902771 2.458126 4.832210 4.305936 6.101018 8.472644 1.490557 9.601183 11.130137 10.861542 8.813511 3.790795 10.188819 2.521653 7.130007 0.000000 9.872426 10.091953 1.206987 2.848432 3.748579 1.445127 4.270007 6.447776 2.478180 7.826322 8.604905 8.791170 6.201377 2.405306 7.398269 1.473038 5.575183 3.879820 0.000000 1.448567 4.134900 10.046077 10.684761 8.496363 8.979570 7.126122 5.099542 11.667616 4.854512 2.416066 3.672723 4.293679 9.282212 2.893396 11.423068 6.558629 13.069488 10.110972 0.000000 4.476383 2.563779 8.907446 7.219979 4.897503 6.824243 4.001244 2.190782 8.578154 1.088168 3.426312 2.142804 3.434280 6.257459 3.918800 9.016503 2.702722 9.614721 8.269152 5.791630 0.000000 10.322744 9.505632 5.068880 1.014471 2.567384 3.330023 3.935684 6.179606 2.110077 7.179018 8.940760 8.497386 6.770615 2.167864 8.173852 3.308344 4.750780 2.597370 3.862903 11.061472 7.090533 0.000000 4.634197 5.259246 5.398504 5.795044 3.824408 4.024400 2.529143 2.165543 6.707121 3.430757 3.398947 3.886750 1.096054 4.362117 2.161773 6.482798 2.743560 8.127660 5.238846 4.966680 4.343495 6.300732 0.000000 2.801291 4.609350 7.419206 8.267043 6.234977 6.408501 4.885573 3.415759 9.152528 3.917906 2.165729 3.437156 2.155897 6.833033 1.087245 8.829817 4.669236 10.588090 7.493994 2.629244 5.005957 8.753260 2.472005 0.000000 12.018192 12.088973 2.637483 3.404745 5.272080 3.431721 6.128056 8.437801 2.143052 9.772006 10.729956 10.826500 8.321291 3.858152 9.552979 1.088053 7.396620 2.802112 2.173832 12.283738 10.091860 4.236938 7.391241 9.667801 0.000000 6.148904 4.842234 7.079250 4.877235 2.634872 4.842343 2.148960 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13224 0.85947 0.93626 0.89265 1.08823 1.05105 1.32007 0.30152 0.23522 0.48740 1.13226 0.85949 0.94578 0.89332 0.99165 1.16842 1.31080 0.20304 0.40327 0.52375 1.13244 0.85923 0.97422 0.82575 1.33063 1.08127 1.00032 0.42946 0.19477 0.35393 1.15913 0.83119 0.82096 0.75182 0.96556 0.97350 1.17694 0.13125 0.18419 0.48860 1.15913 0.83116 0.82570 0.73109 0.92036 0.96201 1.22070 0.12785 0.15747 0.47947 1.15968 0.83040 0.88391 0.70441 1.09766 0.95744 0.89962 0.21599 -0.06557 0.29815 1.15987 0.83008 0.90301 0.76554 0.85032 1.15193 0.87502 -0.08087 0.20927 0.25968 1.17433 0.81399 0.75771 0.39307 0.90100 0.92544 0.79590 -0.15568 -0.32241 0.21345 1.17445 0.81409 0.77164 0.25486 0.82683 0.94070 0.78266 -0.17500 -0.05121 0.20007 1.17428 0.81403 0.74579 0.55370 0.91292 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0.23844 0.47021 0.15085 0.51585 0.25203 0.51585 0.25204 0.51431 0.24447 0.2278 -6.2682 -0.0042 6.2723 -74.5017 -110.7882 -120.3238 49.3947 0.0054 0.0016 27.3695 -8.9169 -18.4526 49.3947 0.0054 0.0016 -22.8762 -41.5529 0.1462 42.6893 -10.1950 -0.0113 -4.1309 6.3260 0.0260 -0.0309 -9562.9514 -1513.0569 -134.0401 846.2028 0.0295 216.7980 0.1127 -0.2484 0.1159 -2195.3000 -2106.6499 -273.7492 0.0269 -0.1341 -51.6315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:18,20,13,15,16,10,17,9,8,12,11,19,14,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1/rA:34OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s4;s8;s1;s2s10s11;s8;s4s5s6;s11s13;s9;s7s8;s9;s3s6s16;s1;s10;s4;s13;s15;s16;s17;s18;s18;s18;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.678001 0.000000 10.314859 10.772638 0.000000 10.147833 9.549201 4.081884 0.000000 7.846265 7.216209 4.732102 2.346619 0.000000 8.806751 8.828672 2.349329 2.408669 2.384645 0.000000 6.510459 6.105766 5.032388 3.637480 1.378926 2.815009 0.000000 4.229058 3.727743 7.097186 6.009341 3.669814 5.100929 2.422488 0.000000 11.304113 10.868746 3.647080 1.406526 3.655778 2.847682 4.840348 7.256278 0.000000 3.670667 2.426327 8.511477 7.128436 4.791323 6.463832 3.697610 1.423455 8.442597 0.000000 1.409248 2.445498 9.087760 8.743571 6.437634 7.467291 5.106221 2.826686 9.913624 2.447566 0.000000 2.364242 1.398861 9.404517 8.416177 6.069565 7.519716 4.868358 2.447991 9.691290 1.402171 1.424789 0.000000 3.773167 4.226713 6.685059 6.471133 4.262481 5.036941 2.884115 1.422598 7.562284 2.459196 2.437361 2.827883 0.000000 8.872259 8.494602 3.527108 1.409746 1.401877 1.315483 2.415544 4.837612 2.434589 6.071776 7.479703 7.281368 5.143684 0.000000 2.519123 3.735606 7.795998 7.874828 5.669661 6.342359 4.292015 2.457565 8.942076 2.838613 1.411276 2.460904 1.408870 6.535273 0.000000 11.283478 11.174499 2.408736 2.387178 4.150231 2.481542 5.070412 7.465110 1.374370 8.767210 9.934395 9.909120 7.511073 2.754900 8.823900 0.000000 5.693042 4.916798 6.342388 4.645065 2.302374 4.129132 1.317497 1.465715 5.951970 2.490643 4.292275 3.778822 2.518349 3.594713 3.806232 6.319940 0.000000 12.618357 11.984373 4.971063 2.474742 4.814447 4.350511 6.109658 8.482194 1.508598 9.573144 11.215650 10.879502 8.920101 3.784021 10.316804 2.564636 7.102163 0.000000 10.093039 10.240357 1.266340 2.815564 3.689437 1.433039 4.247725 6.514648 2.492154 7.889197 8.786541 8.916193 6.349259 2.375697 7.594079 1.480586 5.560637 3.918610 0.000000 1.465038 4.141895 10.424504 10.809975 8.593686 9.201490 7.219292 5.163264 11.861115 4.902383 2.460164 3.717140 4.342129 9.465125 2.935305 11.675746 6.609322 13.248440 10.380103 0.000000 4.517020 2.638072 9.036018 7.152939 4.895305 6.856146 4.041560 2.201994 8.524407 1.095309 3.432093 2.152789 3.461938 6.263289 3.933708 9.012715 2.728082 9.525269 8.288267 5.844199 0.000000 10.338349 9.473429 5.103724 1.022044 2.527450 3.321448 3.905816 6.122479 2.101460 7.091644 8.929427 8.441249 6.789817 2.128848 8.197108 3.308406 4.681039 2.607551 3.837450 11.119660 6.959299 0.000000 4.689684 5.320457 5.651989 5.889867 3.877967 4.177474 2.554343 2.171215 6.854216 3.442676 3.436039 3.921597 1.093938 4.502097 2.182574 6.656809 2.725942 8.275662 5.411516 5.028208 4.359492 6.351962 0.000000 2.815911 4.625315 7.777940 8.399506 6.319423 6.622584 4.951085 3.446010 9.354961 3.932626 2.183225 3.456627 2.169756 7.014020 1.094023 9.080248 4.685578 10.785791 7.754144 2.646870 5.027731 8.827874 2.511929 0.000000 12.258545 12.235718 2.669865 3.389693 5.242327 3.462617 6.138678 8.517305 2.147253 9.836090 10.928079 10.955329 8.494611 3.846173 9.775159 1.092114 7.400610 2.823012 2.212293 12.585513 10.100067 4.230580 7.595514 9.964293 0.000000 6.233243 4.969898 7.078212 4.734850 2.559919 4.767624 2.130156 2.201518 6.120901 2.669071 4.884078 4.068503 3.491581 3.960473 4.658204 6.709670 1.111018 7.089894 6.163812 7.303580 2.435617 4.527439 3.822977 5.620633 7.801778 0.000000 12.788658 12.020797 5.630082 2.790585 4.993419 4.833238 6.317979 8.621093 2.173630 9.638672 11.384562 10.969779 9.153372 4.127622 10.553268 3.288749 7.213900 1.106967 4.547978 13.480361 9.516700 2.670746 8.575737 11.076368 3.587660 7.100601 0.000000 13.453652 12.948416 5.015050 3.399252 5.739070 4.904710 6.975052 9.380914 2.151291 10.526955 12.061103 11.804072 9.713513 4.581656 11.091755 2.687778 8.040984 1.100438 4.163437 14.007544 10.533239 3.677099 8.992851 11.485551 2.493509 8.102634 1.784573 0.000000 12.786805 12.019067 5.628963 2.790332 4.992357 4.832688 6.316642 8.619500 2.173598 9.637050 11.382772 10.968053 9.151711 4.126926 10.551514 3.288719 7.212475 1.106964 4.548303 13.478469 9.515169 2.670293 8.574141 11.074599 3.587464 7.099285 1.789277 1.784561 0.000000 8.213147 7.243413 5.609753 2.488003 1.032320 3.296388 2.099389 3.984796 3.893601 4.869970 6.811322 6.233524 4.848441 2.105813 6.224967 4.673658 2.520134 4.787168 4.481495 9.095724 4.739744 2.230436 4.649471 6.985262 5.748788 2.304232 4.829828 5.810428 4.828895 0.000000 2.118666 0.994331 11.294912 10.346876 8.002005 9.463273 6.820410 4.401268 11.635968 3.236563 2.439720 1.953391 4.630361 9.231760 3.845363 11.861510 5.702004 12.801753 10.851108 3.516028 3.599848 10.327917 5.709237 4.559192 12.905207 5.863810 12.864646 13.740714 12.862856 8.104127 0.000000 2.126949 4.665939 10.039024 10.633795 8.480915 8.930471 7.111397 5.220313 11.631003 5.137101 2.775016 4.086445 4.269039 9.271955 2.917626 11.380888 6.614900 13.040720 10.056623 1.106150 6.122397 10.996073 4.827288 2.439095 12.260060 7.379120 13.360873 13.763078 13.237211 9.042588 4.134667 0.000000 2.126948 4.665969 10.039432 10.633919 8.480973 8.930355 7.111445 5.220362 11.631271 5.137148 2.775047 4.086484 4.269082 9.271976 2.917658 11.381082 6.614949 13.041221 10.056338 1.106150 6.122444 10.996300 4.827323 2.439108 12.260440 7.379173 13.239629 13.763678 13.359532 9.042659 4.134682 1.810365 0.000000 2.052356 4.528406 11.516424 11.875622 9.636863 10.297807 8.268106 6.133760 12.944641 5.711933 3.338612 4.415571 5.404588 10.541033 4.005760 12.773314 7.594270 14.322165 11.479655 1.099554 6.568183 12.158367 6.122433 3.741654 13.684981 8.222624 14.540235 15.092830 14.538305 10.100003 3.720064 1.805627 1.805626 0.000000 0.9292075 0.1031892 0.0929869 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 8556 LenP2D= 27304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 212 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -946.786796174897 -945.756282017241 1.030514157655 -946.785174838208 -1.028892820967 -947.173128803111 -0.387953964903 -947.182880594195 -0.009751791084 -947.205430428696 -0.022549834501 -947.206801482518 -0.001371053822 -947.207301656432 -0.000500173914 -947.207428564528 -0.000126908096 -947.207482016935 -0.000053452407 -947.207486322581 -0.000004305646 -947.207566941320 -0.000080618740 -947.207565935131 0.000001006189 -947.207567435120 -0.000001499989 -947.207567433940 0.000000001180 -947.207567461156 -0.000000027216 -947.207567464832 -0.000000003676 -947.207567464944 -0.000000000112 -947.207567464960 -0.000000000016 -947.207567464960 0.000000000000 -947.207567465 20 9.435111435164e+02 -4.984902596305e+03 1.707809705589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96230355e-02 -2.46609548e+00 -1.66173887e-03 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009751120 -0.003818496 0.000005109 0.025038432 -0.005324832 0.000010585 -0.003403389 0.082213351 0.000010185 0.007656324 0.024311054 0.000020761 -0.015321341 0.019523101 -0.000061246 0.010963211 -0.006113631 0.000011928 -0.004631207 -0.000973371 0.000027711 -0.012869948 -0.016701011 -0.000011659 0.010868864 -0.021088967 -0.000002398 -0.003485809 0.003567552 -0.000010470 0.002363269 -0.019463886 0.000009335 -0.007997794 0.002882400 -0.000002748 -0.007529694 0.017091491 -0.000007234 -0.015926568 -0.020296252 0.000013166 -0.007772636 0.006050877 -0.000002377 0.000416585 0.020298007 0.000016023 0.016521220 0.010574752 0.000016636 -0.014554142 -0.002294851 -0.000010832 0.009044203 -0.077846426 -0.000035808 0.012718164 -0.006069640 0.000002957 0.000351446 -0.004358055 0.000000782 0.000210384 -0.006041589 -0.000000720 -0.000256315 -0.003064270 0.000000050 0.000678751 0.004560888 -0.000002476 -0.005177638 -0.001828467 -0.000000045 -0.005193061 -0.005856620 0.000005117 0.001775759 -0.003221073 -0.003124835 0.002582953 0.001688336 0.000000695 0.001777162 -0.003223501 0.003126935 -0.000223840 -0.005495209 0.000004883 -0.005166581 -0.000836475 -0.000001611 -0.002311426 0.006203341 0.004705229 -0.002307799 0.006201621 -0.004710532 0.001411342 0.008749850 -0.000003095 0.082213351 0.013804695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.219714232879 -947.219792423709 -0.000078190830 -947.219782699879 0.000009723830 -947.219794121777 -0.000011421897 -947.219794242942 -0.000000121165 -947.219794413229 -0.000000170287 -947.219794424513 -0.000000011284 -947.219794424797 -0.000000000284 -947.219794424826 -0.000000000029 -947.219794424810 0.000000000015 -947.219794425 10 9.429025130544e+02 -4.963505911024e+03 1.697328436214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813510 -18.789310 -18.709436 -14.079905 -14.071581 -14.046880 -13.981405 -10.029031 -9.980809 -9.980147 -9.972627 -9.969616 -9.965266 -9.947635 -9.926252 -9.921811 -9.915351 -9.910644 -9.906802 -9.903694 -0.992202 -0.969591 -0.962801 -0.926389 -0.907265 -0.827375 -0.798661 -0.777253 -0.732460 -0.700584 -0.683329 -0.666850 -0.655765 -0.609861 -0.594944 -0.570910 -0.559738 -0.551458 -0.536306 -0.503648 -0.488723 -0.484206 -0.471968 -0.469300 -0.429103 -0.427568 -0.426151 -0.412924 -0.405562 -0.400265 -0.397912 -0.384372 -0.376090 -0.375619 -0.370214 -0.357380 -0.349361 -0.341539 -0.324621 -0.321801 -0.304743 -0.303419 -0.301059 -0.299698 -0.270782 -0.242665 -0.232064 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1.356570 1.607808 1.672161 2.364586 1.510435 2.223730 1.423578 1.866348 1.798048 1.466608 1.839668 1.538628 2.034532 1.654805 1.904180 1.835495 2.364074 1.745004 1.869286 1.518410 1.972984 1.318286 1.824865 1.918819 1.357777 2.044894 1.149814 1.268115 2.221413 1.828320 1.524459 1.812063 1.322328 1.705793 1.298786 1.340656 1.708100 0.986912 1.693380 1.560801 1.159261 1.886457 1.970634 2.199254 1.588257 1.419152 1.305416 1.129595 1.294279 1.463460 1.756310 2.083802 1.304269 1.891223 1.681276 1.541417 1.367801 1.544522 1.949562 1.695237 1.387901 1.407134 1.683852 1.573480 1.374403 1.637959 1.962963 1.382639 1.745675 1.872750 1.991903 1.495470 2.337814 2.146470 1.546229 1.420400 2.679020 1.871729 2.406696 2.151715 1.450944 2.796080 1.506501 2.771122 2.514936 2.552001 1.999351 2.093050 1.943788 1.535766 2.610571 2.200221 2.415711 3.390226 2.058191 2.854583 2.325801 2.072227 2.605000 2.576551 2.036527 2.395900 2.745021 2.523067 2.219202 2.514899 2.563114 2.471785 2.689980 2.565765 2.385711 2.642013 2.594100 2.764515 2.599095 2.830864 2.713351 2.653622 3.004491 2.843245 3.055326 2.726371 2.747597 2.965915 2.763113 2.941350 2.734106 2.765097 2.808923 2.498337 2.531536 2.848395 2.629664 2.643807 2.643909 2.892660 2.891970 2.620356 2.897576 2.793669 2.901743 2.592616 2.687645 2.882322 3.132296 3.071221 3.918828 3.994720 2.973190 3.940424 5.171074 5.115722 5.377988 57.410967 57.403881 57.402156 57.392771 57.402027 57.409916 57.406866 57.404843 57.389196 57.389472 57.392122 57.399208 57.382254 80.086268 80.079396 80.046874 80.071654 105.845517 105.841329 105.843584 9.429025130544D+02 PT1546.300S 2018-02-26T11:23:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.304116 -0.431770 -0.182027 -0.483141 -0.414925 0.018298 0.076145 0.503195 0.460931 -0.515594 0.203606 0.159559 -0.412144 0.186636 -0.313169 -0.455720 -0.410566 -0.811520 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31.54025 41.52215 41.53913 41.59126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81351 -18.78931 -18.70944 -14.07991 -14.07158 -14.04688 -13.98141 -10.02903 -9.98081 -9.98015 -9.97263 -9.96962 -9.96527 -9.94764 -9.92625 -9.92181 -9.91535 -9.91064 -9.90680 -9.90369 -0.99220 -0.96959 -0.96280 -0.92639 -0.90726 -0.82737 -0.79866 -0.77725 -0.73246 -0.70058 -0.68333 -0.66685 -0.65577 -0.60986 -0.59494 -0.57091 -0.55974 -0.55146 -0.53631 -0.50365 -0.48872 -0.48421 -0.47197 -0.46930 -0.42910 -0.42757 -0.42615 -0.41292 -0.40556 -0.40027 -0.39791 -0.38437 -0.37609 -0.37562 -0.37021 -0.35738 -0.34936 -0.34154 -0.32462 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13228 0.85946 0.93699 0.90349 1.06907 1.05013 1.32008 0.30005 0.25672 0.49175 1.13230 0.85945 0.94788 0.90053 0.98590 1.15982 1.31089 0.21108 0.40152 0.52771 1.13254 0.85916 0.97625 0.85623 1.33037 1.03927 0.99787 0.45096 0.22101 0.37241 1.15909 0.83120 0.82263 0.73543 0.97793 0.97806 1.17775 0.10965 0.18612 0.47825 1.15913 0.83115 0.82682 0.72628 0.92492 0.95962 1.21926 0.12491 0.15936 0.47573 1.15971 0.83035 0.88722 0.71479 1.08844 0.95320 0.90321 0.19844 -0.05746 0.29594 1.15990 0.83008 0.90255 0.78134 0.84291 1.14680 0.87342 -0.07276 0.20944 0.25973 1.17435 0.81401 0.75693 0.40392 0.89700 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0.18817 0.51096 0.24294 0.49509 0.20625 0.50927 0.20236 0.51424 0.24082 0.50917 0.24050 0.51389 0.28364 0.50570 0.25600 0.50746 0.23243 0.50571 0.25604 0.49541 0.24427 0.47207 0.14717 0.51117 0.25786 0.51117 0.25786 0.51269 0.24323 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.320015 -0.437073 -0.236061 -0.456117 -0.407182 0.026141 0.066591 0.504137 0.430066 -0.501121 0.208263 0.163582 -0.408916 0.184440 -0.305708 -0.432288 -0.398245 -0.792173 0.020936 -0.523897 0.246103 0.298657 0.288373 0.244936 0.250329 0.202466 0.238300 0.260117 0.238251 0.260320 0.380756 0.230974 0.230974 0.244084 0.00000 3.27675380e-01 -2.68128193e+00 4.09391452e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8329 -6.8151 0.0010 6.8658 -77.8883 -113.5356 -120.7714 55.3787 -0.0030 0.0024 26.1768 -9.4705 -16.7063 55.3787 -0.0030 0.0024 2.6473 -47.9014 0.3122 55.6173 -19.6116 0.1352 -2.4501 3.9795 0.0909 0.0009 -9943.1618 -1533.1649 -135.0452 1065.1238 -0.9475 275.5863 0.1900 -0.8293 0.1205 -2300.4560 -2176.2970 -272.7035 0.0375 -0.2588 -47.6620 0 -947.2197944 6.031E-9 2.556E-4 19.4617737,-7.0410644,-12.4207093,41.1727134,-0.0022417,0.0017889 C01 [X(C13H14N4O3)] 0.3276754 -2.6812819 0.0004094 @ -0.000143549 -0.000179875 0.000000454 0.000246306 0.000363031 -0.000000240 0.000020396 -0.000530426 -0.000322428 -0.000076206 0.000120434 -0.000005939 -0.000303584 0.000114647 0.000015451 0.000325398 -0.001237151 -0.000213348 0.000363211 -0.000283183 -0.000006881 0.000104094 0.000217049 -0.000001132 0.000024274 -0.000080094 -0.000015975 -0.000174321 0.000132095 0.000000056 0.000377637 -0.000003906 -0.000000177 -0.000019725 -0.000258917 0.000000156 -0.000343859 -0.000067212 -0.000001235 -0.000069637 0.000878413 -0.000074458 -0.000027929 -0.000032666 0.000000367 -0.000047894 -0.000440142 -0.000269365 -0.000059220 0.000118659 0.000001111 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AuxInfo=1/0/N:18,20,13,15,16,10,17,9,8,12,11,19,14,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1/rA:34OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s4;s8;s1;s2s10s11;s8;s4s5s6;s11s13;s9;s7s8;s9;s3s6s16;s1;s10;s4;s13;s15;s16;s17;s18;s18;s18;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000263499 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.16409999999985 0 1 AuxInfo=1/0/N:18,20,13,15,16,10,17,9,8,12,11,19,14,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1/rA:34OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s4;s8;s1;s2s10s11;s8;s4s5s6;s11s13;s9;s7s8;s9;s3s6s16;s1;s10;s4;s13;s15;s16;s17;s18;s18;s18;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10984.inp" -scrdir="/scratch/" chk=000263499-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263499 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001298 0.000264 0.011567 0.004365 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.043078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.0551712264 228 536 228 72 72 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:18,20,13,15,16,10,17,9,8,12,11,19,14,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1/rA:34OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s4;s8;s1;s2s10s11;s8;s4s5s6;s11s13;s9;s7s8;s9;s3s6s16;s1;s10;s4;s13;s15;s16;s17;s18;s18;s18;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.678002 0.000000 10.314859 10.772637 0.000000 10.147833 9.549200 4.081884 0.000000 7.846265 7.216209 4.732101 2.346619 0.000000 8.806751 8.828671 2.349328 2.408669 2.384645 0.000000 6.510459 6.105766 5.032388 3.637480 1.378926 2.815009 0.000000 4.229058 3.727743 7.097186 6.009342 3.669814 5.100929 2.422488 0.000000 11.304113 10.868745 3.647080 1.406526 3.655778 2.847682 4.840348 7.256278 0.000000 3.670668 2.426327 8.511476 7.128436 4.791322 6.463832 3.697610 1.423455 8.442597 0.000000 1.409248 2.445498 9.087760 8.743571 6.437633 7.467291 5.106221 2.826686 9.913625 2.447567 0.000000 2.364242 1.398861 9.404516 8.416177 6.069565 7.519716 4.868358 2.447991 9.691291 1.402172 1.424789 0.000000 3.773167 4.226713 6.685058 6.471133 4.262481 5.036941 2.884115 1.422598 7.562284 2.459196 2.437360 2.827882 0.000000 8.872259 8.494602 3.527107 1.409746 1.401878 1.315482 2.415544 4.837613 2.434589 6.071776 7.479703 7.281368 5.143684 0.000000 2.519124 3.735607 7.795997 7.874828 5.669661 6.342359 4.292015 2.457564 8.942076 2.838613 1.411276 2.460904 1.408870 6.535273 0.000000 11.283478 11.174498 2.408735 2.387178 4.150231 2.481542 5.070412 7.465110 1.374370 8.767210 9.934395 9.909120 7.511073 2.754899 8.823899 0.000000 5.693042 4.916797 6.342387 4.645066 2.302375 4.129132 1.317498 1.465715 5.951971 2.490642 4.292275 3.778822 2.518349 3.594714 3.806231 6.319940 0.000000 12.618358 11.984373 4.971063 2.474742 4.814447 4.350511 6.109658 8.482194 1.508598 9.573144 11.215650 10.879503 8.920101 3.784021 10.316804 2.564636 7.102164 0.000000 10.093039 10.240356 1.266340 2.815564 3.689437 1.433039 4.247725 6.514649 2.492154 7.889197 8.786541 8.916193 6.349260 2.375697 7.594079 1.480585 5.560638 3.918611 0.000000 1.465038 4.141895 10.424504 10.809975 8.593686 9.201490 7.219292 5.163263 11.861115 4.902383 2.460164 3.717139 4.342129 9.465126 2.935305 11.675746 6.609321 13.248440 10.380103 0.000000 4.517020 2.638071 9.036017 7.152939 4.895306 6.856147 4.041561 2.201994 8.524408 1.095308 3.432092 2.152789 3.461938 6.263290 3.933708 9.012715 2.728082 9.525270 8.288268 5.844199 0.000000 10.338350 9.473429 5.103724 1.022044 2.527450 3.321448 3.905817 6.122480 2.101460 7.091644 8.929427 8.441250 6.789817 2.128848 8.197107 3.308406 4.681039 2.607551 3.837450 11.119660 6.959300 0.000000 4.689684 5.320457 5.651989 5.889867 3.877967 4.177475 2.554344 2.171215 6.854216 3.442676 3.436039 3.921597 1.093938 4.502098 2.182574 6.656809 2.725942 8.275662 5.411516 5.028208 4.359493 6.351962 0.000000 2.815911 4.625315 7.777940 8.399507 6.319423 6.622584 4.951085 3.446010 9.354962 3.932627 2.183226 3.456627 2.169757 7.014020 1.094024 9.080248 4.685578 10.785791 7.754144 2.646869 5.027731 8.827875 2.511929 0.000000 12.258545 12.235717 2.669865 3.389692 5.242327 3.462617 6.138678 8.517305 2.147253 9.836089 10.928079 10.955328 8.494611 3.846172 9.775158 1.092113 7.400610 2.823012 2.212292 12.585512 10.100067 4.230579 7.595513 9.964293 0.000000 6.233243 4.969897 7.078212 4.734851 2.559920 4.767625 2.130156 2.201518 6.120902 2.669070 4.884077 4.068503 3.491581 3.960474 4.658204 6.709670 1.111018 7.089895 6.163812 7.303580 2.435617 4.527440 3.822978 5.620633 7.801778 0.000000 12.788658 12.020796 5.630082 2.790584 4.993419 4.833238 6.317979 8.621093 2.173630 9.638672 11.384561 10.969779 9.153372 4.127622 10.553267 3.288749 7.213900 1.106968 4.547979 13.480360 9.516700 2.670746 8.575738 11.076368 3.587661 7.100601 0.000000 13.453652 12.948416 5.015050 3.399252 5.739070 4.904710 6.975052 9.380915 2.151291 10.526955 12.061103 11.804072 9.713513 4.581656 11.091755 2.687779 8.040985 1.100438 4.163437 14.007544 10.533240 3.677099 8.992851 11.485551 2.493509 8.102635 1.784573 0.000000 12.786805 12.019067 5.628963 2.790332 4.992357 4.832688 6.316642 8.619500 2.173598 9.637050 11.382771 10.968053 9.151711 4.126926 10.551513 3.288720 7.212475 1.106965 4.548303 13.478468 9.515169 2.670293 8.574141 11.074599 3.587464 7.099285 1.789278 1.784562 0.000000 8.213147 7.243412 5.609752 2.488003 1.032320 3.296388 2.099389 3.984797 3.893602 4.869969 6.811321 6.233524 4.848441 2.105814 6.224966 4.673658 2.520135 4.787168 4.481495 9.095723 4.739744 2.230436 4.649472 6.985263 5.748788 2.304232 4.829828 5.810429 4.828895 0.000000 2.118667 0.994331 11.294912 10.346876 8.002005 9.463273 6.820410 4.401268 11.635969 3.236563 2.439720 1.953391 4.630361 9.231761 3.845363 11.861510 5.702004 12.801754 10.851109 3.516028 3.599847 10.327918 5.709237 4.559193 12.905207 5.863810 12.864646 13.740714 12.862856 8.104127 0.000000 2.126949 4.665940 10.039024 10.633796 8.480915 8.930471 7.111397 5.220313 11.631003 5.137102 2.775017 4.086445 4.269039 9.271955 2.917626 11.380888 6.614900 13.040721 10.056623 1.106150 6.122397 10.996073 4.827288 2.439095 12.260060 7.379120 13.360873 13.763078 13.237211 9.042588 4.134668 0.000000 2.126948 4.665969 10.039431 10.633919 8.480973 8.930355 7.111445 5.220362 11.631271 5.137149 2.775047 4.086483 4.269082 9.271976 2.917658 11.381082 6.614949 13.041222 10.056338 1.106150 6.122443 10.996300 4.827323 2.439108 12.260439 7.379173 13.239629 13.763678 13.359532 9.042659 4.134681 1.810365 0.000000 2.052356 4.528407 11.516424 11.875623 9.636864 10.297807 8.268106 6.133760 12.944641 5.711934 3.338613 4.415571 5.404588 10.541034 4.005761 12.773314 7.594271 14.322166 11.479655 1.099555 6.568183 12.158367 6.122433 3.741654 13.684981 8.222624 14.540236 15.092831 14.538306 10.100003 3.720064 1.805627 1.805626 0.000000 C13H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:18,20,13,15,16,10,17,9,8,12,11,19,14,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1/rA:34OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s4;s8;s1;s2s10s11;s8;s4s5s6;s11s13;s9;s7s8;s9;s3s6s16;s1;s10;s4;s13;s15;s16;s17;s18;s18;s18;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9292076 0.1031892 0.0929869 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= 11026 NPrTT= 57078 LenC2= 8556 LenP2D= 27304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 212 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -946.804774551622 -945.728141944353 1.076632607269 -946.805172380233 -1.077030435880 -947.186285546948 -0.381113166716 -947.196245065668 -0.009959518720 -947.217431528959 -0.021186463291 -947.218762286862 -0.001330757902 -947.219446138434 -0.000683851572 -947.219626059981 -0.000179921547 -947.219696711998 -0.000070652017 -947.219702360661 -0.000005648663 -947.219789894514 -0.000087533854 -947.219788831866 0.000001062648 -947.219790353424 -0.000001521557 -947.219790318235 0.000000035188 -947.219790377126 -0.000000058891 -947.219790384297 -0.000000007170 -947.219790384459 -0.000000000162 -947.219790384494 -0.000000000035 -947.219790384507 -0.000000000014 -947.219790385 20 9.429024760853e+02 -4.963505806282e+03 1.697328368586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789347. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.04D+03 2.42D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 3.71D+02 5.36D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.50D+00 1.53D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.14D-03 2.96D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.12D-07 4.18D-05. 22 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.96D-11 6.05D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.58D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.68D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.563 3.213 207.282 -0.006 0.008 80.947 629.835 -18.434 492.214 0.009 0.095 122.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1958S 2018-02-26T11:32:44.000+01:00 -18.81351 -18.78931 -18.70944 -14.07990 -14.07158 -14.04688 -13.98141 -10.02903 -9.98081 -9.98015 -9.97263 -9.96962 -9.96527 -9.94763 -9.92625 -9.92181 -9.91535 -9.91064 -9.90681 -9.90370 -0.99220 -0.96959 -0.96280 -0.92639 -0.90726 -0.82738 -0.79866 -0.77725 -0.73246 -0.70058 -0.68333 -0.66685 -0.65577 -0.60986 -0.59494 -0.57091 -0.55974 -0.55146 -0.53630 -0.50365 -0.48872 -0.48421 -0.47197 -0.46930 -0.42910 -0.42757 -0.42615 -0.41292 -0.40556 -0.40026 -0.39791 -0.38437 -0.37609 -0.37562 -0.37022 -0.35738 -0.34936 -0.34154 -0.32462 -0.32180 -0.30474 -0.30342 -0.30106 -0.29970 -0.27078 -0.24266 -0.23206 -0.20855 -0.20633 -0.20128 -0.17974 -0.17581 -0.08117 -0.05507 -0.03491 -0.02800 0.00257 0.01095 0.01315 0.04488 0.07471 0.07861 0.08221 0.08439 0.08702 0.09977 0.11001 0.11024 0.11497 0.12693 0.14204 0.15158 0.15255 0.15434 0.15600 0.15778 0.16245 0.17411 0.18249 0.18883 0.21288 0.21353 0.21919 0.22697 0.23080 0.23941 0.24110 0.24943 0.24973 0.25689 0.26371 0.26590 0.27611 0.28661 0.29434 0.29785 0.30590 0.31807 0.32487 0.33426 0.33567 0.34244 0.34683 0.35099 0.36122 0.37945 0.38025 0.38319 0.38694 0.38859 0.39459 0.39760 0.41217 0.41581 0.41637 0.42269 0.42632 0.43817 0.44146 0.45412 0.46620 0.47845 0.48289 0.49657 0.50445 0.51988 0.53081 0.55125 0.55631 0.57563 0.58380 0.59913 0.61943 0.62407 0.62983 0.63659 0.65708 0.66549 0.68466 0.68668 0.70819 0.71580 0.72385 0.73952 0.76670 0.78143 0.79735 0.80061 0.80170 0.81582 0.82165 0.84017 0.86613 0.87063 0.88882 0.91532 0.91980 0.94030 0.97237 0.98023 0.98493 1.00383 1.01154 1.02266 1.03462 1.03663 1.05242 1.06978 1.07713 1.08138 1.10016 1.11578 1.12795 1.14918 1.17122 1.19519 1.23868 1.26857 1.29094 1.30053 1.33854 1.39768 1.43481 1.44339 1.54830 1.72634 1.73085 1.77055 22.26043 22.33898 22.41289 22.49867 22.50124 22.50965 22.57181 22.60047 22.60119 22.65360 22.69025 22.72286 22.77900 31.41240 31.46232 31.53217 31.54025 41.52215 41.53913 41.59126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.320025 -0.437074 -0.236067 -0.455997 -0.407183 0.026126 0.066564 0.504077 0.430009 -0.501089 0.208342 0.163594 -0.408915 0.184421 -0.305756 -0.432312 -0.398242 -0.792170 0.020943 -0.523891 0.246103 0.298648 0.288374 0.244935 0.250355 0.202464 0.238297 0.260114 0.238247 0.260326 0.380759 0.230973 0.230972 0.244079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N N C C C C C C C C C C C C C -0.320025 -0.056315 -0.236067 -0.157350 -0.146857 0.026126 0.066564 0.504077 0.430009 -0.254985 0.208342 0.163594 -0.120541 0.184421 -0.060822 -0.181957 -0.195779 -0.055512 0.020943 0.182133 0.00000 2.44311792e-01 -2.69017022e+00 -1.66254526e-04 3.84562731e+02 3.21285812e+00 2.07281545e+02 -5.90272049e-03 8.05182732e-03 8.09471982e+01 -5.6373 -2.0003 -0.0009 0.0003 0.0010 4.6337 16.5288 30.2199 33.0103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5094 30.1975 32.9990 69.2046 87.8172 106.1603 120.4105 125.6795 158.3741 177.4426 187.0131 194.8767 205.1254 214.5912 226.2716 286.8694 290.3480 313.7720 356.8559 387.5063 445.0836 450.1692 469.8248 478.5207 483.1541 490.1526 509.8564 545.1803 572.7305 573.2358 579.1258 616.7552 623.1125 666.2833 693.0888 725.0733 733.2147 733.5146 798.3067 818.4433 862.6145 866.6671 867.4579 935.3497 942.9588 961.8811 963.7968 987.7922 992.1164 1051.5261 1060.5422 1098.6394 1116.3472 1118.4597 1150.2674 1154.8615 1169.3104 1196.1009 1220.0017 1231.5838 1244.4193 1262.1899 1312.4811 1336.9968 1351.2151 1396.0375 1404.4546 1419.6487 1439.1218 1462.5996 1466.2284 1466.5511 1469.9817 1474.6676 1499.8350 1539.8927 1557.9527 1574.0320 1599.1520 1618.0509 1629.7540 1660.8199 2952.3515 2972.9202 2977.7472 3052.8810 3065.0898 3116.8331 3131.5133 3149.7772 3154.0986 3174.2746 3188.0127 3355.0831 3515.7717 3521.8310 4.6980 5.6295 6.1483 3.7352 2.3436 2.1688 1.9755 5.5921 3.1238 4.1111 5.8298 2.6055 3.8783 2.7164 1.7327 4.4003 4.3301 4.2821 5.1399 4.0861 2.7608 8.0357 1.4752 6.1681 6.5414 1.1146 5.3371 4.0950 1.2371 5.7746 6.0212 4.2773 5.9618 6.3283 5.7958 3.4812 4.1804 5.5078 5.7490 1.3640 1.4807 1.5011 6.1293 1.5268 3.1228 1.3642 3.4490 2.4337 7.6421 1.5197 2.8686 4.0971 1.2550 2.5649 1.4295 2.8363 1.4986 1.5483 2.0318 1.8554 2.0292 2.1628 1.6816 2.0526 2.0990 4.7369 1.3036 3.0084 1.2065 2.6406 1.0434 1.0492 1.1760 1.1494 2.8649 2.3478 3.0624 7.3508 6.3198 7.1135 6.5124 6.3795 1.0865 1.0321 1.0393 1.0980 1.1047 1.0964 1.1007 1.0918 1.0879 1.0967 1.0936 1.0744 1.0645 1.0777 0.0008 0.0030 0.0039 0.0105 0.0106 0.0144 0.0169 0.0520 0.0462 0.0763 0.1201 0.0583 0.0961 0.0737 0.0523 0.2134 0.2151 0.2484 0.3857 0.3615 0.3222 0.9595 0.1919 0.8321 0.8997 0.1578 0.8174 0.7171 0.2391 1.1180 1.1898 0.9586 1.3638 1.6552 1.6404 1.0783 1.3241 1.7460 2.1586 0.5383 0.6492 0.6643 2.7174 0.7870 1.6360 0.7437 1.8876 1.3991 4.4319 0.9901 1.9010 2.9137 0.9215 1.8904 1.1144 2.2287 1.2072 1.3051 1.7817 1.6581 1.8514 2.0301 1.7067 2.1618 2.2579 5.4393 1.5150 3.5723 1.4723 3.3282 1.3216 1.3295 1.4972 1.4727 3.7970 3.2801 4.3794 10.7304 9.5221 10.9728 10.1915 10.3677 5.5800 5.3746 5.4296 6.0296 6.1146 6.2754 6.3596 6.3821 6.3767 6.5108 6.5487 7.1255 7.7527 7.8754 9.9868 0.0892 7.6400 2.1112 3.9784 2.6309 0.0687 0.2823 1.7725 13.4876 2.8812 2.6477 0.4473 2.2534 4.3459 0.0015 2.9377 7.1921 9.6321 0.6144 14.5878 0.5377 6.3478 18.5427 0.2756 141.5708 13.3228 0.8605 177.5409 18.2719 8.1235 12.1668 13.4651 0.1223 3.0721 5.0487 1.1832 30.2359 12.7999 36.1576 32.7570 14.9450 3.0183 40.3811 61.5244 6.9221 2.6737 13.0342 59.4342 8.6445 22.2273 66.1808 0.1312 160.9553 2.7629 3.7430 99.3790 90.4161 332.6170 100.2314 332.1087 221.8079 57.9957 55.7952 10.7467 24.3538 28.8787 70.2939 24.7213 8.2346 18.0760 15.3697 31.0558 96.5580 311.1234 600.6983 497.0795 24.1962 19.3594 327.8269 34.8862 238.5763 72.2908 68.9343 28.5901 17.4792 40.3752 10.5693 23.4892 6.7799 6.1990 5.2639 4.7363 39.5290 91.1483 18.6780 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 0.23 0.00 0.00 -0.29 0.00 0.00 -0.16 0.00 0.00 -0.23 0.00 0.00 0.05 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