Gaussian 09 GINC-KIMIK2019 CBGUSER 000165262 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 594.8687100000002 0 1 AuxInfo=1/0/N:17,19,7,9,10,11,16,8,15,18,14,13,20,12,3,2,1,6,5,4/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32IIIOONCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s4;s1s11s12;s2s10s12;s4;s15;s15;s3s16;s17;s5s18s19;s7;s7;s9;s9;s10;s11;s6;s6;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27170.inp" -scrdir="/scratch/" chk=000165262.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000165262 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 32 127 127 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 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 5 5 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 19 19 13 14 18 12 15 20 32 9 27 28 8 9 21 22 10 11 23 24 14 25 13 26 13 14 16 17 18 29 19 30 20 20 31 2.0922 2.0922 2.0898 1.366 1.3825 1.3634 0.9728 1.4591 1.0195 1.0195 1.4914 1.5353 1.0983 1.0984 1.3949 1.3949 1.096 1.096 1.3948 1.0878 1.3947 1.0879 1.3948 1.395 1.3842 1.3844 1.3948 1.0844 1.3948 1.0859 1.3949 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 9 9 27 8 8 8 9 9 21 7 7 10 6 6 6 7 7 23 8 8 14 8 8 13 4 4 13 1 1 11 2 2 10 4 4 16 15 15 18 15 15 19 3 3 16 17 17 20 5 5 18 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 15 32 27 28 28 9 21 22 21 22 22 10 11 11 7 23 24 23 24 24 14 25 25 13 26 26 13 14 14 11 12 12 10 12 12 16 17 17 18 29 29 19 30 30 16 20 20 20 31 31 18 19 19 117.5197 108.1941 109.4898 109.4872 105.8414 112.1037 109.6596 109.5143 109.9588 109.9637 105.4239 119.9994 120.0084 119.9922 111.5632 108.8614 108.7358 110.3395 110.3739 106.8304 120.0032 119.369 120.6276 120.0087 119.3669 120.6242 120.0049 119.9935 120.0016 118.2258 121.7751 119.9991 118.2164 121.7884 119.9952 119.27 119.1977 121.5323 119.2381 123.5805 117.1814 119.2354 120.8436 119.921 118.4971 121.5083 119.9946 119.993 119.5744 120.4326 121.8385 118.1549 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 15 15 12 12 32 32 27 27 27 28 28 28 9 9 21 21 22 22 8 8 8 21 21 21 22 22 22 7 7 11 11 7 7 10 10 8 8 25 25 8 8 26 26 4 4 14 14 4 4 13 13 4 4 17 17 4 4 16 16 15 15 29 29 15 15 30 30 3 3 16 16 17 17 31 31 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 15 15 20 20 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 14 16 17 18 19 7 23 24 7 23 24 10 11 10 11 10 11 6 23 24 6 23 24 6 23 24 14 25 14 25 13 26 13 26 2 12 2 12 1 12 1 12 1 11 1 11 2 10 2 10 18 29 18 29 19 30 19 30 3 20 3 20 20 31 20 31 5 19 5 19 5 18 5 18 -90.0119 89.9986 -0.0286 179.997 0.0013 -179.9981 57.8662 179.8684 -64.094 -57.7539 64.2482 -179.7141 -89.9899 89.9909 32.4436 -147.5756 147.6731 -32.3462 -178.8853 59.969 -57.8752 58.8513 -62.2944 179.8614 -56.8042 -177.9499 64.2059 179.9947 0.1257 0.014 -179.8551 -179.9965 -0.1293 -0.0157 179.8514 179.9908 -0.0061 -0.1418 179.8613 -179.9974 0.0096 0.1372 -179.8559 0.0159 -179.9912 -179.9945 -0.0017 -0.0073 179.9895 -179.9968 0.0 -179.977 0.0331 -0.0033 -179.9931 179.977 -0.025 0.0033 -179.9988 -179.964 -0.0031 0.0265 179.9874 0.0032 -179.9952 -179.9948 0.0068 -0.0302 179.9692 -179.9899 0.0095 179.9899 -0.0095 -0.0117 179.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 10011 NPrTT= 49552 LenC2= 8948 LenP2D= 28966. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 4.44D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00880 0.00910 0.01134 0.01645 0.01923 0.02140 0.02142 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02163 0.02176 0.02178 0.02185 0.02213 0.02225 0.02233 0.02253 0.02283 0.03881 0.04237 0.05399 0.05528 0.09106 0.09617 0.12778 0.13149 0.13524 0.14275 0.14359 0.15504 0.15933 0.15999 0.16000 0.16001 0.16003 0.16050 0.16387 0.21569 0.22304 0.22465 0.22872 0.23481 0.23582 0.24022 0.24665 0.24878 0.24959 0.24986 0.24995 0.25002 0.25047 0.25153 0.27551 0.29407 0.33563 0.33748 0.33864 0.33977 0.34125 0.34674 0.35059 0.35125 0.35202 0.35353 0.35804 0.42398 0.42437 0.42733 0.43303 0.43971 0.44420 0.45663 0.46479 0.46483 0.46510 0.46599 0.47292 0.48057 0.50549 0.51723 0.52600 0.53009 0.55032 RFO step: Lambda=-1.37520412D-06. 1 2 3 0.00154490 0.00000231 0.00000000 0.00000832 0.00000814 0.00000814 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4.05140 4.05144 4.08060 2.65815 2.69549 2.63901 1.88075 2.76872 1.93307 1.93309 2.86643 2.97351 2.09152 2.09154 2.68057 2.68056 2.09084 2.09085 2.66344 2.06805 2.66343 2.06806 2.68141 2.68142 2.66351 2.66802 2.66529 2.06414 2.65252 2.06577 2.67807 2.68120 2.06642 2.08001 1.93033 2.01781 2.01788 1.96872 1.95385 1.93022 1.93010 1.88759 1.88760 1.87179 2.10552 2.10542 2.07092 2.01245 1.89656 1.89656 1.89740 1.89744 1.85735 2.10460 2.08888 2.08965 2.10463 2.08886 2.08964 2.10760 2.10761 2.06401 2.08492 2.08703 2.11104 2.08493 2.08700 2.11106 2.14869 2.01895 2.11555 2.06748 2.10657 2.10914 2.08396 2.08179 2.11743 2.08032 2.07953 2.12333 2.11058 2.11782 2.05478 2.17851 2.03921 2.06547 -1.61904 1.61984 -0.00025 3.14126 0.00002 -3.14155 1.17754 -2.97117 -0.95697 -1.17766 0.95681 2.97101 -1.54336 1.54218 0.56286 -2.63479 2.63367 -0.56397 -3.14151 1.00765 -1.00747 1.01087 -1.12315 -3.13827 -1.01086 3.13830 1.12318 3.07948 -0.07416 -0.00715 3.12240 -3.07947 0.07412 0.00716 -3.12243 3.11701 -0.00342 -0.01254 -3.13296 -3.11719 0.00341 0.01240 3.13299 0.06011 -3.06045 3.10680 -0.01376 -0.05994 3.06046 -3.10663 0.01377 3.14148 -0.00015 -0.00002 3.14154 -3.14150 0.00009 0.00001 -3.14159 -3.14158 0.00000 0.00005 -3.14155 0.00001 3.14158 -3.14157 0.00000 0.00003 -3.14158 -3.14156 0.00002 3.14155 -0.00003 -0.00002 3.14158 0.00004 0.00003 -0.00002 -0.00021 -0.00045 0.00001 -0.00006 -0.00002 -0.00003 -0.00004 0.00010 0.00002 0.00005 0.00005 0.00007 0.00008 0.00004 0.00003 0.00012 0.00002 0.00012 0.00001 0.00009 0.00008 0.00003 0.00002 0.00021 0.00006 0.00010 0.00003 0.00029 -0.00008 0.00001 0.00017 0.00010 0.00005 0.00005 -0.00002 0.00015 -0.00003 -0.00003 -0.00005 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00008 -0.00001 0.00007 -0.00007 0.00000 0.00006 -0.00006 -0.00005 0.00010 -0.00005 0.00009 0.00003 -0.00013 0.00004 0.00006 -0.00010 -0.00003 0.00016 -0.00014 0.00005 -0.00012 0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00005 -0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 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 0.00000 -0.00043 -0.00042 -0.00086 -0.00053 -0.00030 -0.00037 -0.00037 -0.00119 -0.00023 -0.00022 -0.00011 0.00061 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00024 0.00000 0.00023 0.00000 -0.00012 -0.00011 -0.00018 -0.00024 0.00052 0.00002 0.00021 0.00001 0.00009 -0.00018 -0.00006 0.00058 0.00050 0.00158 0.00167 0.00120 0.00056 -0.00001 0.00000 -0.00004 -0.00009 -0.00048 0.00003 -0.00001 0.00003 0.00006 0.00052 0.00057 -0.00049 -0.00047 -0.00022 0.00006 -0.00027 0.00021 0.00006 -0.00027 0.00021 -0.00020 -0.00018 0.00047 -0.00027 0.00057 -0.00031 -0.00028 0.00058 -0.00031 -0.00017 0.00029 -0.00012 0.00025 0.00078 -0.00103 0.00015 0.00026 -0.00041 -0.00025 0.00065 -0.00040 -0.00008 -0.00046 0.00055 -0.00041 0.00021 0.00021 0.00050 -0.00045 0.00003 0.00001 -0.00001 0.00000 0.00305 0.00285 0.00318 -0.00294 -0.00314 -0.00281 -0.00059 0.00050 -0.00027 0.00082 -0.00086 0.00023 0.00066 0.00032 0.00109 0.00033 -0.00001 0.00076 0.00097 0.00062 0.00140 0.00105 0.00131 -0.00002 0.00024 -0.00106 -0.00133 0.00002 -0.00026 -0.00003 0.00016 -0.00029 -0.00010 -0.00001 -0.00015 0.00026 0.00012 -0.00076 -0.00061 0.00013 0.00028 0.00081 0.00061 -0.00008 -0.00028 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00040 0.00036 0.00029 -0.00003 -0.00074 0.00023 0.00011 0.00007 -0.00026 -0.00029 0.00020 -0.00015 0.00013 0.00013 0.00011 0.00014 0.00011 0.00010 0.00001 0.00003 0.00002 0.00002 0.00023 0.00019 0.00012 0.00015 0.00005 0.00011 0.00000 0.00004 0.00052 -0.00010 0.00005 0.00020 0.00016 0.00068 0.00055 0.00072 0.00028 0.00006 0.00013 -0.00031 -0.00032 0.00015 0.00000 0.00003 -0.00007 0.00007 0.00020 0.00012 -0.00011 -0.00020 -0.00009 0.00007 0.00007 -0.00014 0.00008 0.00008 -0.00015 0.00004 -0.00009 -0.00002 0.00014 -0.00011 -0.00004 0.00018 -0.00017 -0.00002 -0.00008 0.00024 -0.00016 0.00027 -0.00022 -0.00006 -0.00002 0.00027 -0.00025 0.00003 0.00020 -0.00023 0.00022 -0.00034 0.00012 0.00019 -0.00011 -0.00008 -0.00067 0.00012 -0.00011 -0.00006 0.00001 -0.00001 0.00119 0.00124 0.00131 -0.00138 -0.00133 -0.00126 0.00034 -0.00051 0.00016 -0.00068 0.00047 -0.00038 -0.00054 -0.00076 -0.00049 -0.00058 -0.00079 -0.00052 -0.00042 -0.00064 -0.00037 -0.00063 -0.00057 0.00020 0.00025 0.00066 0.00067 -0.00017 -0.00016 -0.00016 0.00002 -0.00021 -0.00004 0.00035 -0.00009 0.00034 -0.00009 0.00064 0.00107 -0.00013 0.00030 -0.00086 -0.00103 -0.00009 -0.00027 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00006 -0.00057 -0.00056 -0.00104 -0.00014 -0.00026 -0.00112 -0.00049 -0.00051 0.00009 0.00046 0.00012 0.00012 0.00010 0.00012 0.00014 0.00013 0.00025 0.00003 0.00025 0.00003 0.00011 0.00008 -0.00006 -0.00009 0.00057 0.00014 0.00021 0.00006 0.00061 -0.00027 -0.00001 0.00078 0.00065 0.00231 0.00227 0.00198 0.00084 0.00005 0.00013 -0.00036 -0.00041 -0.00033 0.00003 0.00002 -0.00003 0.00012 0.00072 0.00070 -0.00060 -0.00067 -0.00031 0.00013 -0.00020 0.00007 0.00014 -0.00020 0.00006 -0.00016 -0.00027 0.00044 -0.00013 0.00046 -0.00034 -0.00010 0.00042 -0.00033 -0.00025 0.00053 -0.00029 0.00052 0.00057 -0.00109 0.00013 0.00053 -0.00066 -0.00022 0.00085 -0.00063 0.00013 -0.00080 0.00067 -0.00023 0.00010 0.00013 -0.00017 -0.00033 -0.00008 -0.00004 0.00000 -0.00001 0.00422 0.00408 0.00447 -0.00431 -0.00445 -0.00406 -0.00026 -0.00001 -0.00011 0.00014 -0.00039 -0.00014 0.00012 -0.00045 0.00060 -0.00024 -0.00081 0.00024 0.00054 -0.00002 0.00103 0.00042 0.00074 0.00018 0.00049 -0.00039 -0.00066 -0.00015 -0.00042 -0.00019 0.00018 -0.00050 -0.00014 0.00033 -0.00024 0.00060 0.00003 -0.00012 0.00046 0.00000 0.00058 -0.00005 -0.00042 -0.00017 -0.00055 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 4.05137 4.05138 4.08003 2.65759 2.69445 2.63887 1.88048 2.76760 1.93258 1.93258 2.86651 2.97397 2.09164 2.09165 2.68067 2.68068 2.09097 2.09097 2.66369 2.06808 2.66368 2.06809 2.68151 2.68150 2.66345 2.66793 2.66585 2.06428 2.65273 2.06582 2.67867 2.68092 2.06641 2.08080 1.93098 2.02012 2.02014 1.97070 1.95470 1.93028 1.93023 1.88723 1.88719 1.87146 2.10554 2.10544 2.07089 2.01257 1.89728 1.89726 1.89680 1.89677 1.85705 2.10473 2.08868 2.08971 2.10476 2.08866 2.08970 2.10744 2.10734 2.06445 2.08480 2.08749 2.11070 2.08483 2.08742 2.11074 2.14845 2.01948 2.11526 2.06800 2.10714 2.10805 2.08409 2.08232 2.11677 2.08010 2.08038 2.12271 2.11071 2.11702 2.05545 2.17828 2.03931 2.06559 -1.61921 1.61950 -0.00033 3.14122 0.00003 -3.14157 1.18177 -2.96709 -0.95250 -1.18197 0.95236 2.96695 -1.54362 1.54217 0.56275 -2.63465 2.63328 -0.56412 -3.14140 1.00720 -1.00687 1.01063 -1.12396 -3.13803 -1.01032 3.13828 1.12420 3.07990 -0.07342 -0.00697 3.12289 -3.07987 0.07346 0.00701 -3.12285 3.11682 -0.00324 -0.01304 -3.13310 -3.11685 0.00317 0.01300 3.13302 0.05999 -3.06000 3.10680 -0.01319 -0.05999 3.06004 -3.10680 0.01323 3.14150 -0.00014 -0.00004 3.14151 -3.14151 0.00007 0.00004 -3.14157 -3.14157 0.00001 0.00007 -3.14154 0.00000 3.14158 -3.14157 0.00001 0.00001 -3.14158 -3.14157 0.00003 3.14156 -0.00003 -0.00002 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000451 0.000067 0.005729 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806921e-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 1 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 19 19 13 14 18 12 15 20 32 9 27 28 8 9 21 22 10 11 23 24 14 25 13 26 13 14 16 17 18 29 19 30 20 20 31 2.1439 2.1439 2.1594 1.4066 1.4264 1.3965 0.9952 1.4651 1.0229 1.0229 1.5168 1.5735 1.1068 1.1068 1.4185 1.4185 1.1064 1.1064 1.4094 1.0944 1.4094 1.0944 1.4189 1.4189 1.4095 1.4119 1.4104 1.0923 1.4037 1.0932 1.4172 1.4188 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 12 20 9 9 27 8 8 8 9 9 21 7 7 10 6 6 6 7 7 23 8 8 14 8 8 13 4 4 13 1 1 11 2 2 10 4 4 16 15 15 18 15 15 19 3 3 16 17 17 20 5 5 18 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 15 32 27 28 28 9 21 22 21 22 22 10 11 11 7 23 24 23 24 24 14 25 25 13 26 26 13 14 14 11 12 12 10 12 12 16 17 17 18 29 29 19 30 30 16 20 20 20 31 31 18 19 19 119.176 110.5996 115.6119 115.6158 112.7992 111.9476 110.5937 110.5866 108.1509 108.1516 107.2456 120.6371 120.6318 118.6552 115.3048 108.6651 108.6648 108.7132 108.7152 106.4186 120.5845 119.6841 119.7278 120.5862 119.6829 119.7273 120.7566 120.757 118.259 119.4573 119.5779 120.9539 119.4577 119.5762 120.9551 123.1111 115.6771 121.2118 118.4579 120.6976 120.8445 119.4023 119.2779 121.3198 119.1938 119.1482 121.658 120.9275 121.3421 117.7304 124.8193 116.8382 118.3424 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 15 15 12 12 32 32 27 27 27 28 28 28 9 9 21 21 22 22 8 8 8 21 21 21 22 22 22 7 7 11 11 7 7 10 10 8 8 25 25 8 8 26 26 4 4 14 14 4 4 13 13 4 4 17 17 4 4 16 16 15 15 29 29 15 15 30 30 3 3 16 16 17 17 31 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 15 15 20 20 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 14 16 17 18 19 7 23 24 7 23 24 10 11 10 11 10 11 6 23 24 6 23 24 6 23 24 14 25 14 25 13 26 13 26 2 12 2 12 1 12 1 12 1 11 1 11 2 10 2 10 18 29 18 29 19 30 19 30 3 20 3 20 20 31 20 31 5 19 5 19 5 18 5 -92.7641 92.8098 -0.0142 179.9809 0.0013 -179.9977 67.4682 -170.2355 -54.8304 -67.4751 54.8213 170.2263 -88.4282 88.3602 32.2492 -150.9624 150.8984 -32.3132 -179.9955 57.7339 -57.7239 57.9188 -64.3518 -179.8095 -57.9183 179.8112 64.3534 176.4411 -4.2491 -0.4097 178.9001 -176.4409 4.2467 0.4102 -178.9023 178.5913 -0.1961 -0.7182 -179.5056 -178.6015 0.1952 0.7106 179.5073 3.4443 -175.351 178.0067 -0.7886 -3.4345 175.3514 -177.9968 0.7891 179.9937 -0.0084 -0.0012 179.9967 -179.9945 0.0051 0.0007 -179.9997 -179.9991 0.0002 0.003 -179.9976 0.0007 179.9995 -179.9989 -0.0001 0.0015 -179.9995 -179.9978 0.0012 179.9975 -0.0016 -0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594.8687100000002 AuxInfo=1/0/N:17,19,7,9,10,11,16,8,15,18,14,13,20,12,3,2,1,6,5,4/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32IIIOONCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s4;s1s11s12;s2s10s12;s4;s15;s15;s3s16;s17;s5s18s19;s7;s7;s9;s9;s10;s11;s6;s6;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103030 0.000000 6.178449 6.177424 0.000000 3.234868 3.235215 5.392593 0.000000 6.814229 6.813012 3.266316 5.513601 0.000000 7.404212 7.425684 8.072771 7.811717 10.839479 0.000000 5.497700 5.497512 7.330312 5.647084 9.567233 2.476487 0.000000 4.336842 4.336778 6.405123 4.155714 8.318061 3.798901 1.491370 0.000000 6.153427 6.153240 6.829440 6.385213 9.463376 1.459128 1.535329 2.510897 0.000000 4.881304 3.013692 6.169524 3.663162 7.856281 4.621839 2.500017 1.394872 3.337024 0.000000 3.013734 4.881247 6.169979 3.663021 7.856734 4.608185 2.500147 1.394892 3.337165 2.415912 0.000000 3.065239 3.065641 5.403131 1.365978 6.271968 6.472804 4.281106 2.789736 5.062673 2.416004 2.415771 0.000000 2.092159 4.372941 5.670513 2.390970 6.841392 5.913341 3.781832 2.416004 4.560648 2.789720 1.394746 1.394758 0.000000 4.372841 2.092185 5.669930 2.391033 6.840758 5.924038 3.781788 2.416001 4.560580 1.394839 2.789641 1.394990 2.416012 0.000000 3.707886 3.708029 4.322159 1.382518 4.131148 8.324566 6.404474 4.948943 6.866500 4.443954 4.443909 2.349983 3.203900 3.203815 0.000000 3.988871 3.987969 3.015601 2.387223 3.674632 7.627154 6.020255 4.688216 6.180941 4.276848 4.277203 2.690467 3.305388 3.304794 1.384242 0.000000 4.528193 4.528368 4.879101 2.386435 3.645747 9.707360 7.773638 6.306885 8.248929 5.753535 5.753484 3.617527 4.445134 4.445065 1.384352 2.415968 0.000000 4.998832 4.997398 2.089782 3.658793 2.410617 8.502556 7.156775 5.918678 7.099831 5.517307 5.517854 4.085222 4.612782 4.612009 2.397397 1.394756 2.789731 0.000000 5.438942 5.438431 4.368042 3.658286 2.366340 10.409372 8.683716 7.268377 8.958249 6.727061 6.727240 4.747350 5.487438 5.487090 2.397466 2.789732 1.394765 2.416109 0.000000 5.641164 5.640074 3.059361 4.150712 1.363425 9.868321 8.414314 7.103186 8.451641 6.627322 6.627718 4.933349 5.556100 5.555506 2.768194 2.415817 2.415856 1.394866 1.394924 0.000000 6.335461 5.429599 8.035981 6.104828 10.208903 2.728226 1.098270 2.128962 2.171309 2.639133 3.344189 4.764258 4.501767 4.005943 6.944683 6.646682 8.289034 7.810364 9.248407 9.037633 0.000000 5.426733 6.334392 8.034124 6.102521 10.206770 2.712802 1.098447 2.127256 2.171504 3.343149 2.636403 4.761988 4.003217 4.500264 6.942307 6.644506 8.286627 7.808309 9.246078 9.035446 1.747708 0.000000 6.528208 5.635210 6.310423 6.275236 9.006332 2.089101 2.174469 2.771624 1.096029 3.146183 3.768065 5.014842 4.788704 4.316467 6.632524 5.855227 7.994997 6.686151 8.622221 8.045733 2.526820 3.081064 0.000000 5.622291 6.498418 6.276792 6.248859 8.973002 2.087510 2.174902 2.756072 1.096026 3.744768 3.133641 4.989818 4.297779 4.761813 6.602427 5.822629 7.964884 6.652596 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.03600 0.96887 1.01735 1.05372 0.76514 0.73066 0.81900 0.37198 0.02714 0.02841 0.01984 1.03600 0.96887 1.01679 1.05304 0.76636 0.72986 0.81800 0.37382 0.02710 0.02836 0.01992 1.03663 0.97307 1.03798 0.74022 1.06769 0.78585 0.30630 0.85171 0.02459 0.01098 0.02752 1.13214 0.85951 0.93348 0.89318 0.98145 1.17276 1.34472 0.12400 0.35716 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AuxInfo=1/0/N:17,19,7,9,10,11,16,8,15,18,14,13,20,12,3,2,1,6,5,4/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32IIIOONCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s4;s1s11s12;s2s10s12;s4;s15;s15;s3s16;s17;s5s18s19;s7;s7;s9;s9;s10;s11;s6;s6;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.164690 0.000000 6.480799 6.482662 0.000000 3.264345 3.264317 5.591363 0.000000 7.032421 7.034720 3.348972 5.642358 0.000000 7.562375 7.563472 8.820515 7.956911 11.463462 0.000000 5.626268 5.626389 8.090450 5.781581 10.150048 2.567766 0.000000 4.436353 4.436372 7.100279 4.265287 8.843587 3.887876 1.516848 0.000000 6.271223 6.272300 7.612100 6.504607 10.098159 1.465142 1.573515 2.561433 0.000000 4.959574 3.091115 6.779931 3.746038 8.316848 4.709807 2.550670 1.418498 3.393902 0.000000 3.091086 4.959559 6.779320 3.746016 8.316126 4.709187 2.550597 1.418493 3.393203 2.440090 0.000000 3.100472 3.100470 5.727778 1.406635 6.517970 6.572618 4.376393 2.861039 5.129809 2.461152 2.461128 0.000000 2.143911 4.428609 6.107104 2.456301 7.180903 6.000580 3.846592 2.456255 4.608711 2.816069 1.409426 1.418939 0.000000 4.428612 2.143932 6.107781 2.456311 7.181734 6.001064 3.846633 2.456243 4.609222 1.409431 2.816038 1.418945 2.435839 0.000000 3.778306 3.779185 4.426157 1.426391 4.220445 8.548139 6.638052 5.163237 7.084263 4.624021 4.623741 2.443244 3.343629 3.344000 0.000000 4.140528 4.141739 3.102118 2.493525 3.773504 7.984749 6.422055 5.075892 6.553318 4.617326 4.616942 2.882452 3.565831 3.566317 1.409467 0.000000 4.586110 4.587332 4.972718 2.402733 3.698672 9.958053 8.002833 6.509247 8.493675 5.921688 5.921305 3.697635 4.573501 4.573983 1.411855 2.458118 0.000000 5.177811 5.179593 2.159359 3.756566 2.493726 8.998582 7.664450 6.389530 7.616475 5.927974 5.927415 4.290878 4.908685 4.909353 2.422889 1.410408 2.813360 0.000000 5.537844 5.539601 4.438625 3.699332 2.398415 10.771441 9.016898 7.566934 9.322957 6.981872 6.981331 4.871285 5.676143 5.676797 2.430928 2.831407 1.403651 2.435281 0.000000 5.813512 5.815528 3.106808 4.250124 1.396503 10.358829 8.890080 7.538095 8.954824 7.007017 7.006394 5.132974 5.837706 5.838446 2.826028 2.468957 2.455693 1.417171 1.418829 0.000000 6.492988 5.583011 8.785280 6.268493 10.783902 2.802775 1.106787 2.169520 2.187689 2.708479 3.418406 4.893783 4.598687 4.099487 7.196688 7.057347 8.529686 8.316142 9.584140 9.511551 0.000000 5.583053 6.492709 8.785482 6.268334 10.783791 2.802784 1.106793 2.169437 2.187704 3.418194 2.708531 4.893649 4.099467 4.598467 7.196582 7.057390 8.529465 8.316165 9.583936 9.511451 1.782220 0.000000 6.585846 5.697869 7.050025 6.327905 9.603705 2.099622 2.194821 2.780387 1.106423 3.151443 3.774885 5.010888 4.775379 4.300417 6.785103 6.158859 8.186845 7.150349 8.940935 8.502716 2.533369 3.094571 0.000000 5.696259 6.587015 7.050236 6.327755 9.603556 2.099622 2.194851 2.780342 1.106428 3.775611 3.150423 5.010766 4.299613 4.775896 6.784986 6.158892 8.186613 7.150353 8.940707 8.502586 3.094582 2.533427 1.772114 0.000000 6.053675 3.143065 7.330775 4.623968 8.963317 4.604836 2.757543 2.178827 3.480159 1.094367 3.434087 3.448120 3.910345 2.171143 5.441617 5.382796 6.693766 6.615614 7.709312 7.697090 2.504404 3.743035 3.050191 4.122885 0.000000 3.143026 6.053662 7.329750 4.623951 8.962119 4.603676 2.757404 2.178811 3.478913 3.434083 1.094370 3.448099 2.171136 3.910317 5.441200 5.382207 6.693173 6.614716 7.708447 7.696079 3.743288 2.504607 4.121607 3.048359 4.342175 0.000000 7.634908 8.295270 9.421346 8.406704 12.031102 1.022938 2.919713 4.295190 2.118674 5.318303 4.911330 7.019609 6.269377 6.592497 9.049826 8.533567 10.450842 9.567700 11.294509 10.914594 3.255752 2.750092 2.994916 2.439223 5.329127 4.581576 0.000000 8.294545 7.636050 9.421178 8.406896 12.031231 1.022946 2.919818 4.295325 2.118724 4.912003 5.317956 7.019780 6.592268 6.269955 9.049973 8.533583 10.451081 9.567718 11.294730 10.914720 2.750201 3.255869 2.439232 2.994944 4.582746 5.328357 1.704052 0.000000 4.024544 4.025262 3.168607 2.758142 4.670553 6.918684 5.482240 4.228807 5.500777 3.873910 3.873683 2.574772 3.075813 3.076088 2.179822 1.092298 3.448417 2.182227 3.923702 3.458937 6.152065 6.152270 5.099482 5.099708 4.635907 4.635560 7.481728 7.481614 0.000000 4.784765 4.785635 6.065665 2.585915 4.579232 10.491437 8.366785 6.850881 9.029732 6.247726 6.247430 3.990464 4.872563 4.872927 2.167462 3.438995 1.093156 3.906322 2.181844 3.452907 8.833062 8.832758 8.782481 8.782180 7.013039 7.012587 10.950006 10.950316 4.338787 0.000000 6.351074 6.352906 5.262718 4.583622 2.573212 11.857166 10.062070 8.595642 10.405868 7.987357 7.986784 5.842015 6.648337 6.649015 3.433347 3.924608 2.182368 3.416048 1.093503 2.157008 10.611201 10.610936 10.025612 10.025323 8.698299 8.697371 12.373851 12.374126 5.016895 2.540671 0.000000 7.349662 7.352041 2.702629 6.122253 0.995248 11.248204 10.143437 8.924764 9.937293 8.444285 8.443527 6.828547 7.418596 7.419454 4.701800 3.967111 4.429804 2.566349 3.244745 1.979583 10.800484 10.800437 9.407179 9.407096 9.054876 9.053611 11.829367 11.829433 4.696104 5.392006 3.551559 0.000000 0.1183648 0.0833123 0.0744300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10011 NPrTT= 49552 LenC2= 8813 LenP2D= 28383. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 5.34D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -778.849046843260 -778.585299674464 0.263747168795 -778.954411306322 -0.369111631857 -779.121220740876 -0.166809434555 -779.124567674307 -0.003346933431 -779.140434274039 -0.015866599732 -779.141115795128 -0.000681521088 -779.141342339632 -0.000226544504 -779.141354287389 -0.000011947758 -779.141358297504 -0.000004010115 -779.141358445307 -0.000000147802 -779.141358557743 -0.000000112436 -779.141358561441 -0.000000003698 -779.141358562531 -0.000000001090 -779.141358562581 -0.000000000049 -779.141358562612 -0.000000000031 -779.141358563 16 7.528787252737e+02 -4.520701361044e+03 1.628768000277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950368. IVT= 175925 IEndB= 175925 NGot= 939524096 MDV= 604499791 LenX= 604499791 LenY= 604447821 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.31652638e+00 3.44200045e-02 2.34664846e-04 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 53 53 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009054999 -0.004002818 0.012730628 0.009090553 -0.004087416 -0.012663353 -0.003057121 0.020590652 -0.000077243 0.010358248 -0.035620652 0.000144547 0.027636472 -0.001824800 0.000030387 -0.007473472 0.004942959 -0.000173642 0.000495240 -0.006861909 0.000168512 -0.009408016 -0.002323264 -0.000260042 -0.000006232 0.002288948 0.000174763 -0.001271144 0.000750596 -0.008824827 -0.001470067 0.000876943 0.008900717 -0.002815273 -0.001098077 -0.000186972 -0.008783297 0.003085640 0.007042364 -0.008773123 0.003044230 -0.006950713 -0.005170145 0.005365915 -0.000068178 -0.002268036 0.022644825 -0.000063661 0.014116994 -0.011161766 0.000054940 -0.008855795 -0.011052265 0.000061198 0.002155470 -0.013197148 0.000044156 0.003869006 0.001911425 -0.000012795 -0.003620139 0.001102138 -0.006080980 -0.003621041 0.001309817 0.006044564 0.003654807 0.001622800 -0.004853231 0.003913872 0.001523984 0.004759804 -0.001639900 -0.000394795 -0.004256845 -0.001614019 -0.000381977 0.004180914 -0.005825492 0.002685204 0.011685734 -0.006336791 0.002629918 -0.011493557 -0.006143160 -0.003710962 0.000003509 -0.001358256 -0.005361374 0.000011640 0.005085122 0.002448687 0.000001525 0.000079731 0.022254540 -0.000073864 0.035620652 0.008069129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.162671510395 -779.162732379883 -0.000060869487 -779.162728657295 0.000003722587 -779.162737328769 -0.000008671474 -779.162737478946 -0.000000150177 -779.162737576114 -0.000000097169 -779.162737579073 -0.000000002959 -779.162737579379 -0.000000000306 -779.162737579437 -0.000000000058 -779.162737579447 -0.000000000010 -779.162737579 10 7.515385449522e+02 -4.447256007989e+03 1.593045399267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950368. IVT= 175925 IEndB= 175925 NGot= 939524096 MDV= 604499791 LenX= 604499791 LenY= 604447821 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= 25878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816099 -18.798829 -13.983701 -9.996981 -9.983558 -9.980199 -9.974058 -9.974043 -9.965820 -9.943023 -9.935801 -9.934313 -9.934292 -9.928565 -9.920634 -9.919441 -9.914666 -1.000343 -0.979859 -0.818993 -0.809340 -0.795720 -0.735996 -0.727538 -0.712029 -0.692489 -0.660974 -0.652243 -0.642719 -0.641136 -0.591502 -0.572730 -0.564770 -0.560397 -0.531595 -0.505375 -0.502192 -0.472432 -0.460482 -0.456540 -0.439179 -0.411998 -0.408840 -0.392407 -0.388660 -0.384907 -0.381395 -0.380908 -0.376061 -0.375805 -0.356240 -0.344860 -0.343194 -0.334694 -0.322895 -0.319860 -0.309080 -0.308611 -0.291183 -0.283079 -0.262630 -0.258604 -0.256254 -0.244372 -0.238056 -0.229197 -0.227891 -0.221932 -0.193341 -0.185699 -0.091915 -0.082886 -0.069955 -0.063316 -0.061466 -0.054245 -0.031864 0.018053 0.028603 0.033055 0.035156 0.037910 0.041969 0.047473 0.050761 0.051091 0.062027 0.065431 0.067300 0.075715 0.092078 0.101662 0.111812 0.114061 0.114199 0.130847 0.146357 0.149647 0.150339 0.154479 0.156681 0.158175 0.172926 0.179369 0.184531 0.190084 0.205362 0.209444 0.214747 0.231285 0.244216 0.249401 0.262672 0.279613 0.280765 0.293354 0.293696 0.300904 0.303114 0.306216 0.321976 0.336621 0.340188 0.344366 0.348119 0.351354 0.360562 0.368672 0.370482 0.380011 0.380760 0.388041 0.389839 0.391886 0.397041 0.406478 0.408299 0.419557 0.430134 0.433660 0.436813 0.442217 0.457025 0.463387 0.469009 0.484629 0.489044 0.493917 0.497620 0.503624 0.515403 0.522313 0.529020 0.563839 0.588492 0.602033 0.617116 0.618618 0.630724 0.637801 0.647457 0.655299 0.697291 0.698832 0.704159 0.727495 0.741280 0.758742 0.775512 0.800992 0.817501 0.834515 0.851217 0.862547 0.868360 0.893901 0.917998 0.934608 0.944536 0.947245 0.958072 0.972750 0.984614 0.993942 0.994028 1.005790 1.034495 1.051997 1.068619 1.077056 1.084003 1.094249 1.118848 1.139749 1.162097 1.180653 1.199864 1.227043 1.263422 1.269037 1.287543 1.339789 1.401044 1.443014 1.465105 1.721283 1.806893 12.933299 13.453672 13.690544 22.246611 22.287330 22.492292 22.506623 22.553878 22.559269 22.562817 22.613706 22.629698 22.651269 22.678452 22.681115 22.763477 22.770991 31.452965 41.519078 41.567038 29.115352 29.116509 22.049871 15.955892 15.956847 15.957178 15.955583 15.956999 15.956850 15.955617 15.960243 15.953031 15.954690 15.953848 15.954775 15.954620 15.956298 2.534727 2.571006 1.540738 1.737941 1.585686 1.598112 1.334289 1.358941 1.770404 1.291735 0.772905 1.201124 0.931814 1.668058 1.421309 1.656179 1.332345 1.482101 1.345275 1.801162 1.156048 1.355873 1.298730 1.278364 1.371808 1.265353 1.243704 1.185362 1.394486 1.141042 1.277938 1.185078 1.427244 1.372596 1.422317 1.610563 1.436334 1.185867 2.009201 1.125425 1.553255 0.921329 1.334714 1.337025 0.767891 0.849021 0.586053 0.677610 0.975568 1.067640 0.851503 1.833714 1.670565 1.286961 1.325387 1.381737 1.609504 1.266682 1.404170 1.798925 0.644806 0.607859 0.496497 0.211492 0.318197 0.247220 0.477211 1.118387 0.361860 1.554892 1.859895 0.246699 1.252115 1.829376 1.144472 1.095834 1.119527 1.411497 1.448931 1.623734 1.552193 1.375332 1.415067 1.274477 1.893437 1.109954 1.881808 1.468318 1.511402 1.010409 0.978983 1.521465 1.640421 1.732638 1.408172 1.102483 1.420284 1.343254 1.555400 1.295398 1.445376 1.304580 1.904008 1.548950 1.831642 1.545081 1.377580 1.725861 1.847727 2.096000 1.549450 1.478324 1.580236 2.218329 2.230074 2.286191 1.828235 1.969023 1.690737 2.184829 2.069823 1.844742 1.865195 2.223603 1.687910 1.556940 2.029067 1.957787 1.458101 2.136600 1.825696 2.084019 2.015534 2.188399 1.540193 2.380013 2.470860 2.875647 2.713316 2.784945 2.080235 2.458650 2.575633 2.311381 2.149313 2.464299 2.070352 2.109540 2.261823 1.946897 1.226039 1.444711 1.359381 2.760195 2.161651 2.423523 2.958477 2.808002 2.434601 2.659824 3.198886 2.912748 2.840966 2.643440 2.659108 2.771930 2.683462 2.989097 2.814780 2.886016 2.678023 2.866479 2.132670 2.307018 2.741644 2.679233 2.548622 2.589447 2.600454 2.464621 2.160791 2.991988 2.713346 2.603080 2.784814 2.834518 2.855988 2.962586 5.132189 5.451029 2.834200 2.907800 2.974863 57.388825 57.405086 57.401864 57.390078 57.339126 57.397209 57.394513 57.383807 57.391709 57.380622 57.380760 57.388507 57.380862 57.383201 80.073068 105.845059 105.839226 7.515385449522D+02 PT2118.200S 2017-09-11T08:02:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 I I I O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.161891 0.161883 0.137451 -0.251337 -0.387232 -0.478639 -0.595651 0.564526 -0.439045 -0.378479 -0.378203 0.539293 -0.505547 -0.505522 0.341666 -0.202814 -0.355000 -0.656226 -0.299240 0.447000 0.216741 0.215734 0.233551 0.233940 0.263513 0.263388 0.254800 0.254974 0.282100 0.265081 0.266018 0.329382 0.00000 -9.98020 -9.97406 -9.97404 -9.96582 -9.94302 -9.93580 -9.93431 -9.93429 -9.92857 -9.92063 -9.91944 -9.91467 -1.00034 -0.97986 -0.81899 -0.80934 -0.79572 -0.73600 -0.72754 -0.71203 -0.69249 -0.66097 -0.65224 -0.64272 -0.64114 -0.59150 -0.57273 -0.56477 -0.56040 -0.53160 -0.50537 -0.50219 -0.47243 -0.46048 -0.45654 -0.43918 -0.41200 -0.40884 -0.39241 -0.38866 -0.38491 -0.38139 -0.38091 -0.37606 -0.37580 -0.35624 -0.34486 -0.34319 -0.33469 -0.32289 -0.31986 -0.30908 -0.30861 -0.29118 -0.28308 -0.26263 -0.25860 -0.25625 -0.24437 -0.23806 -0.22920 -0.22789 -0.22193 -0.19334 -0.18570 -0.09191 -0.08289 -0.06996 -0.06332 -0.06147 -0.05424 -0.03186 0.01805 0.02860 0.03305 0.03516 0.03791 0.04197 0.04747 0.05076 0.05109 0.06203 0.06543 0.06730 0.07572 0.09208 0.10166 0.11181 0.11406 0.11420 0.13085 0.14636 0.14965 0.15034 0.15448 0.15668 0.15817 0.17293 0.17937 0.18453 0.19008 0.20536 0.20944 0.21475 0.23129 0.24422 0.24940 0.26267 0.27961 0.28076 0.29335 0.29370 0.30090 0.30311 0.30622 0.32198 0.33662 0.34019 0.34437 0.34812 0.35135 0.36056 0.36867 0.37048 0.38001 0.38076 0.38804 0.38984 0.39189 0.39704 0.40648 0.40830 0.41956 0.43013 0.43366 0.43681 0.44222 0.45703 0.46339 0.46901 0.48463 0.48904 0.49392 0.49762 0.50362 0.51540 0.52231 0.52902 0.56384 0.58849 0.60203 0.61712 0.61862 0.63072 0.63780 0.64746 0.65530 0.69729 0.69883 0.70416 0.72750 0.74128 0.75874 0.77551 0.80099 0.81750 0.83451 0.85122 0.86255 0.86836 0.89390 0.91800 0.93461 0.94454 0.94724 0.95807 0.97275 0.98461 0.99394 0.99403 1.00579 1.03450 1.05200 1.06862 1.07706 1.08400 1.09425 1.11885 1.13975 1.16210 1.18065 1.19986 1.22704 1.26342 1.26904 1.28754 1.33979 1.40104 1.44301 1.46511 1.72128 1.80689 12.93330 13.45367 13.69054 22.24661 22.28733 22.49229 22.50662 22.55388 22.55927 22.56282 22.61371 22.62970 22.65127 22.67845 22.68112 22.76348 22.77099 31.45296 41.51908 41.56704 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 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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 I I I O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.144736 0.144703 0.104391 -0.277808 -0.405753 -0.545554 -0.559019 0.532169 -0.394961 -0.363945 -0.363812 0.500355 -0.466781 -0.466767 0.341822 -0.223565 -0.349898 -0.517860 -0.288555 0.387919 0.209448 0.209435 0.225328 0.225335 0.256687 0.256680 0.271087 0.271093 0.274406 0.262827 0.262035 0.343820 0.00000 -1.54853350e+00 2.49586481e-01 -2.69548975e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9360 0.6344 -0.0007 3.9868 -140.8581 -164.8550 -157.7619 2.1529 -0.0037 0.0129 13.6336 -10.3634 -3.2702 2.1529 -0.0037 0.0129 -264.2101 -39.9968 0.1791 49.7049 -40.9823 0.1027 -49.0169 -26.5324 -0.0583 -0.1930 -7666.1887 -3058.5544 -2576.9531 -491.7078 1.2779 -193.7640 -0.3546 1.6127 0.6216 -1971.0647 -1786.1663 -997.8913 0.1360 -0.2998 -210.2977 0 -779.1627376 8.474E-9 1.225E-4 10.1362264,-7.7048979,-2.4313286,1.6006196,-0.00273,0.0095899 C01 [X(C14H12I3N1O2)] -1.5485335 0.2495865 -0.0002695 @ 0.000000823 -0.000007432 0.000043011 0.000002913 -0.000005105 -0.000037504 -0.000048343 -0.000019567 -0.000000077 0.000087983 0.000496040 -0.000006276 -0.000079232 0.000101203 -0.000000817 -0.000033806 -0.000218608 -0.000001606 0.000128038 0.000082036 0.000005980 -0.000034984 -0.000057433 -0.000008931 -0.000221680 0.000098952 -0.000003523 -0.000050374 -0.000021020 0.000001489 -0.000048983 -0.000018112 0.000006246 0.000107078 -0.000102150 -0.000000130 0.000154681 -0.000010651 0.000121502 0.000158858 -0.000019639 -0.000118559 -0.000321661 -0.000449245 0.000000180 -0.000049963 -0.000285917 -0.000000529 -0.000115247 -0.000005036 -0.000001213 -0.000081796 0.000470365 -0.000001445 0.000101574 0.000236119 -0.000000337 0.000237407 -0.000338126 0.000001371 -0.000041107 -0.000013979 -0.000033241 -0.000047262 -0.000010161 0.000031397 0.000050877 -0.000014665 -0.000019080 0.000050290 -0.000019495 0.000017747 -0.000010135 0.000015994 -0.000008867 -0.000009446 0.000014452 0.000008359 0.000009189 0.000071922 -0.000015079 0.000016741 0.000071282 0.000020790 -0.000027269 0.000098132 -0.000000830 0.000079598 -0.000016762 0.000000227 -0.000025770 -0.000078206 0.000000013 0.000061008 -0.000045188 -0.000000271 594.8687100000002 AuxInfo=1/0/N:17,19,7,9,10,11,16,8,15,18,14,13,20,12,3,2,1,6,5,4/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32IIIOONCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s4;s1s11s12;s2s10s12;s4;s15;s15;s3s16;s17;s5s18s19;s7;s7;s9;s9;s10;s11;s6;s6;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000165262 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12I3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 594.8687100000002 0 1 AuxInfo=1/0/N:17,19,7,9,10,11,16,8,15,18,14,13,20,12,3,2,1,6,5,4/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32IIIOONCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s4;s1s11s12;s2s10s12;s4;s15;s15;s3s16;s17;s5s18s19;s7;s7;s9;s9;s10;s11;s6;s6;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27687.inp" -scrdir="/scratch/" chk=000165262-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 000165262 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 32 127 127 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 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 5 5 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000684 0.000166 0.035034 0.009720 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.618141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.5093432083 227 513 227 70 70 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 32 32 32 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 0 594.8687100000002 AuxInfo=1/0/N:17,19,7,9,10,11,16,8,15,18,14,13,20,12,3,2,1,6,5,4/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32IIIOONCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s4;s1s11s12;s2s10s12;s4;s15;s15;s3s16;s17;s5s18s19;s7;s7;s9;s9;s10;s11;s6;s6;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.164690 0.000000 6.480799 6.482663 0.000000 3.264344 3.264317 5.591363 0.000000 7.032421 7.034720 3.348972 5.642358 0.000000 7.562374 7.563472 8.820515 7.956911 11.463462 0.000000 5.626267 5.626389 8.090450 5.781580 10.150048 2.567767 0.000000 4.436352 4.436372 7.100279 4.265286 8.843586 3.887877 1.516847 0.000000 6.271223 6.272299 7.612100 6.504607 10.098158 1.465142 1.573516 2.561434 0.000000 4.959574 3.091115 6.779932 3.746038 8.316848 4.709806 2.550669 1.418498 3.393901 0.000000 3.091087 4.959559 6.779320 3.746016 8.316126 4.709187 2.550596 1.418492 3.393202 2.440089 0.000000 3.100472 3.100470 5.727778 1.406634 6.517970 6.572618 4.376393 2.861039 5.129809 2.461152 2.461128 0.000000 2.143911 4.428610 6.107105 2.456300 7.180903 6.000580 3.846592 2.456255 4.608712 2.816069 1.409427 1.418939 0.000000 4.428612 2.143932 6.107781 2.456310 7.181734 6.001065 3.846633 2.456243 4.609222 1.409432 2.816038 1.418945 2.435839 0.000000 3.778306 3.779185 4.426158 1.426391 4.220446 8.548139 6.638051 5.163236 7.084263 4.624021 4.623741 2.443243 3.343628 3.343999 0.000000 4.140529 4.141739 3.102118 2.493525 3.773504 7.984748 6.422054 5.075891 6.553318 4.617326 4.616942 2.882452 3.565831 3.566317 1.409468 0.000000 4.586110 4.587332 4.972719 2.402733 3.698673 9.958053 8.002833 6.509246 8.493675 5.921688 5.921305 3.697634 4.573500 4.573982 1.411855 2.458119 0.000000 5.177811 5.179593 2.159359 3.756565 2.493727 8.998582 7.664449 6.389529 7.616474 5.927974 5.927415 4.290878 4.908685 4.909353 2.422890 1.410408 2.813361 0.000000 5.537844 5.539601 4.438625 3.699332 2.398415 10.771440 9.016898 7.566933 9.322957 6.981872 6.981331 4.871285 5.676142 5.676797 2.430928 2.831407 1.403652 2.435281 0.000000 5.813512 5.815528 3.106808 4.250124 1.396503 10.358828 8.890079 7.538094 8.954823 7.007017 7.006394 5.132974 5.837705 5.838445 2.826028 2.468957 2.455694 1.417171 1.418829 0.000000 6.492988 5.583012 8.785280 6.268492 10.783902 2.802775 1.106787 2.169521 2.187689 2.708479 3.418405 4.893784 4.598687 4.099488 7.196688 7.057347 8.529686 8.316141 9.584140 9.511550 0.000000 5.583053 6.492709 8.785482 6.268333 10.783790 2.802784 1.106793 2.169437 2.187703 3.418193 2.708530 4.893649 4.099467 4.598468 7.196581 7.057390 8.529464 8.316165 9.583935 9.511450 1.782220 0.000000 6.585846 5.697868 7.050025 6.327904 9.603704 2.099623 2.194822 2.780388 1.106423 3.151443 3.774884 5.010888 4.775379 4.300417 6.785102 6.158858 8.186844 7.150349 8.940934 8.502715 2.533369 3.094571 0.000000 5.696258 6.587015 7.050237 6.327755 9.603557 2.099622 2.194851 2.780343 1.106428 3.775610 3.150422 5.010766 4.299613 4.775896 6.784986 6.158892 8.186613 7.150353 8.940707 8.502586 3.094581 2.533426 1.772114 0.000000 6.053674 3.143065 7.330775 4.623968 8.963317 4.604837 2.757543 2.178827 3.480159 1.094368 3.434087 3.448120 3.910345 2.171144 5.441617 5.382796 6.693765 6.615614 7.709312 7.697090 2.504404 3.743035 3.050192 4.122885 0.000000 3.143026 6.053661 7.329750 4.623950 8.962119 4.603677 2.757403 2.178811 3.478913 3.434082 1.094370 3.448099 2.171136 3.910316 5.441200 5.382207 6.693173 6.614715 7.708447 7.696078 3.743287 2.504607 4.121607 3.048359 4.342175 0.000000 7.634907 8.295270 9.421346 8.406703 12.031102 1.022937 2.919714 4.295190 2.118674 5.318303 4.911329 7.019609 6.269378 6.592498 9.049826 8.533567 10.450842 9.567699 11.294508 10.914594 3.255752 2.750091 2.994917 2.439223 5.329127 4.581576 0.000000 8.294545 7.636050 9.421179 8.406896 12.031231 1.022947 2.919819 4.295326 2.118725 4.912003 5.317956 7.019781 6.592269 6.269956 9.049973 8.533583 10.451081 9.567718 11.294730 10.914720 2.750201 3.255869 2.439233 2.994944 4.582746 5.328357 1.704053 0.000000 4.024544 4.025262 3.168607 2.758142 4.670553 6.918684 5.482240 4.228806 5.500777 3.873910 3.873683 2.574772 3.075813 3.076089 2.179822 1.092297 3.448417 2.182227 3.923702 3.458937 6.152065 6.152270 5.099482 5.099709 4.635908 4.635560 7.481728 7.481614 0.000000 4.784766 4.785636 6.065665 2.585916 4.579232 10.491437 8.366785 6.850881 9.029732 6.247726 6.247431 3.990464 4.872563 4.872927 2.167462 3.438995 1.093156 3.906323 2.181844 3.452907 8.833063 8.832758 8.782482 8.782181 7.013039 7.012587 10.950006 10.950316 4.338787 0.000000 6.351074 6.352907 5.262718 4.583622 2.573212 11.857166 10.062069 8.595641 10.405867 7.987357 7.986784 5.842014 6.648336 6.649015 3.433347 3.924608 2.182369 3.416049 1.093504 2.157008 10.611202 10.610935 10.025612 10.025323 8.698300 8.697371 12.373851 12.374126 5.016895 2.540671 0.000000 7.349663 7.352041 2.702629 6.122254 0.995249 11.248204 10.143437 8.924765 9.937293 8.444285 8.443528 6.828547 7.418597 7.419455 4.701801 3.967112 4.429805 2.566350 3.244745 1.979583 10.800484 10.800437 9.407179 9.407096 9.054877 9.053611 11.829368 11.829434 4.696105 5.392006 3.551559 0.000000 C14H12I3NO2 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 0 594.8687100000002 AuxInfo=1/0/N:17,19,7,9,10,11,16,8,15,18,14,13,20,12,3,2,1,6,5,4/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32IIIOONCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s4;s1s11s12;s2s10s12;s4;s15;s15;s3s16;s17;s5s18s19;s7;s7;s9;s9;s10;s11;s6;s6;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1183648 0.0833123 0.0744300 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= 10011 NPrTT= 49552 LenC2= 8813 LenP2D= 28383. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 5.34D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -778.895739536144 -778.559812576990 0.335926959155 -778.960876260388 -0.401063683399 -779.144296330064 -0.183420069675 -779.143264527944 0.001031802120 -779.156444833886 -0.013180305943 -779.162224640789 -0.005779806903 -779.162566664581 -0.000342023792 -779.162613679257 -0.000047014676 -779.162626605110 -0.000012925854 -779.162627913800 -0.000001308690 -779.162628263072 -0.000000349271 -779.162628277119 -0.000000014047 -779.162628282647 -0.000000005528 -779.162628282775 -0.000000000128 -779.162628282789 -0.000000000014 -779.162628282811 -0.000000000022 -779.162628283 17 7.515383607584e+02 -4.447255653848e+03 1.593045321598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950736. IVT= 176293 IEndB= 176293 NGot= 939524096 MDV= 604499423 LenX= 604499423 LenY= 604447453 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523545 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340784224. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 4.65D+02 1.11D+01. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.30D+02 2.98D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 7.21D-01 1.32D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 5.96D-04 2.41D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 1.91D-07 4.49D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 2.51D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 4.55D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 491 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.662 0.018 226.316 -45.381 -0.035 240.392 438.104 0.046 406.878 -81.137 -0.128 447.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2736.500S 2017-09-11T08:14:21.000+02:00 -18.81610 -18.79884 -13.98368 -9.99697 -9.98358 -9.98021 -9.97405 -9.97404 -9.96584 -9.94303 -9.93579 -9.93431 -9.93429 -9.92859 -9.92066 -9.91946 -9.91467 -1.00034 -0.97987 -0.81899 -0.80933 -0.79573 -0.73599 -0.72753 -0.71204 -0.69250 -0.66097 -0.65224 -0.64272 -0.64113 -0.59150 -0.57274 -0.56477 -0.56039 -0.53159 -0.50538 -0.50220 -0.47243 -0.46050 -0.45653 -0.43918 -0.41199 -0.40885 -0.39240 -0.38866 -0.38491 -0.38140 -0.38091 -0.37607 -0.37581 -0.35624 -0.34486 -0.34319 -0.33469 -0.32289 -0.31986 -0.30908 -0.30862 -0.29118 -0.28309 -0.26265 -0.25859 -0.25624 -0.24434 -0.23803 -0.22921 -0.22788 -0.22193 -0.19335 -0.18568 -0.09190 -0.08291 -0.06995 -0.06331 -0.06145 -0.05426 -0.03188 0.01802 0.02854 0.03302 0.03508 0.03781 0.04191 0.04738 0.05076 0.05109 0.06202 0.06541 0.06724 0.07569 0.09207 0.10168 0.11182 0.11407 0.11419 0.13085 0.14635 0.14964 0.15035 0.15447 0.15669 0.15814 0.17291 0.17936 0.18451 0.19009 0.20536 0.20939 0.21472 0.23124 0.24423 0.24940 0.26265 0.27959 0.28077 0.29334 0.29358 0.30089 0.30309 0.30620 0.32198 0.33658 0.34017 0.34433 0.34811 0.35134 0.36055 0.36860 0.37042 0.37999 0.38078 0.38804 0.38984 0.39188 0.39704 0.40650 0.40829 0.41956 0.43011 0.43352 0.43680 0.44220 0.45713 0.46339 0.46902 0.48462 0.48905 0.49394 0.49762 0.50358 0.51537 0.52233 0.52901 0.56383 0.58849 0.60204 0.61707 0.61862 0.63073 0.63780 0.64749 0.65522 0.69727 0.69877 0.70413 0.72757 0.74127 0.75869 0.77543 0.80091 0.81752 0.83452 0.85119 0.86253 0.86835 0.89393 0.91798 0.93462 0.94454 0.94723 0.95808 0.97273 0.98461 0.99394 0.99398 1.00577 1.03448 1.05196 1.06858 1.07698 1.08398 1.09425 1.11882 1.13974 1.16203 1.18063 1.19988 1.22699 1.26342 1.26905 1.28751 1.33980 1.40101 1.44303 1.46511 1.72131 1.80693 12.93330 13.45362 13.69054 22.24659 22.28733 22.49229 22.50661 22.55388 22.55927 22.56280 22.61369 22.62970 22.65127 22.67845 22.68109 22.76346 22.77099 31.45298 41.51907 41.56704 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 I I I O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.144791 0.144755 0.104294 -0.277812 -0.405742 -0.545497 -0.559114 0.532345 -0.395029 -0.364033 -0.363910 0.500229 -0.466833 -0.466811 0.341905 -0.223707 -0.349744 -0.517702 -0.288600 0.387911 0.209467 0.209453 0.225352 0.225358 0.256680 0.256673 0.271067 0.271072 0.274492 0.262803 0.262060 0.343826 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 I I I O O N C C C C C C C C C C C C C C 0.144791 0.144755 0.104294 -0.277812 -0.061916 -0.003358 -0.140194 0.532345 0.055681 -0.107353 -0.107236 0.500229 -0.466833 -0.466811 0.341905 0.050785 -0.086941 -0.517702 -0.026540 0.387911 0.00000 -1.32144694e+00 -1.68167097e-03 8.43917390e-01 2.64661652e+02 1.77508012e-02 2.26316158e+02 -4.53807634e+01 -3.52552873e-02 2.40392191e+02 -4.6023 -3.6082 -3.3513 -0.0005 -0.0004 -0.0003 10.4099 15.5338 18.8343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8107 15.3784 18.8130 21.1007 40.6575 71.5170 86.2757 90.5840 113.9974 142.9611 149.6763 166.0134 179.9535 190.8439 210.4721 218.3487 234.9908 275.5559 276.0225 337.4143 340.0750 359.6676 382.3979 419.1403 439.5739 449.9535 493.6738 507.0133 512.6279 515.2343 547.0484 549.6275 634.9697 650.8219 688.5840 692.3305 693.6600 753.8704 766.0733 798.5492 819.8262 850.5329 853.2874 869.7171 890.7804 895.2396 943.3463 951.1195 974.1499 1007.1494 1028.7843 1086.0622 1105.5245 1112.1130 1155.2512 1164.2371 1196.7591 1200.0298 1225.8970 1250.5975 1259.9858 1267.6207 1291.8785 1328.5952 1344.5100 1345.4503 1376.3843 1384.6425 1409.6377 1423.5752 1459.7997 1464.4629 1475.3352 1533.3336 1575.2176 1583.1218 1612.6610 1645.5594 2984.1501 2994.6075 3035.5744 3063.7052 3151.3536 3154.9065 3164.6518 3175.5456 3184.1401 3468.0790 3479.0117 3606.9935 12.9422 5.2372 7.3369 8.8045 41.8180 6.4829 1.7351 17.9424 6.5489 5.0378 12.5954 4.5743 4.2251 10.2680 8.0800 8.5092 9.7025 4.4569 1.1029 4.0807 6.3310 4.0357 6.2391 1.1077 3.1098 4.4015 5.2096 7.1145 5.8179 2.0776 2.7023 3.6749 4.1692 6.2531 7.1075 6.4402 4.2447 7.6020 1.1314 6.0130 1.4275 5.3668 1.4629 1.9702 5.3296 1.3490 1.2734 1.3440 4.8853 3.1617 3.9128 1.2207 4.3656 1.3513 1.6869 1.8606 1.6533 1.6796 4.5160 2.5432 1.3702 1.4124 1.6531 1.1796 1.1976 5.8178 2.6508 4.9925 3.9614 3.8374 1.0951 3.0756 1.0964 7.9817 6.9631 7.2300 7.4060 1.0926 1.0591 1.0600 1.1027 1.1066 1.0919 1.0929 1.0884 1.0921 1.0977 1.0650 1.0446 1.0988 0.0007 0.0007 0.0015 0.0023 0.0407 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