Gaussian 09 GINC-KIMIK2021 CBGUSER 000096865 EM64L-G09RevD.01 28-Jun-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 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,15,14,13,10,12,8,7,9,17,6,5,4,3,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s2s9;s10s11;s5;s6;s13;s14s15;s1s2;s17;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10027.inp" -scrdir="/scratch/" chk=000096865.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 000096865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 18 17 11 17 28 4 7 9 8 10 6 7 13 8 14 19 20 11 21 12 22 12 23 15 24 16 25 16 26 27 18 29 30 31 1.2268 1.3954 1.4011 1.0179 1.4121 1.4048 1.4047 1.4049 1.4048 1.4121 1.405 1.4048 1.4049 1.4047 1.0901 1.0901 1.395 1.0891 1.395 1.0883 1.3911 1.0809 1.3949 1.0881 1.395 1.0881 1.3911 1.086 1.0861 1.5083 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 4 4 7 3 3 8 6 6 7 5 5 8 3 3 5 4 4 6 3 3 11 4 4 12 2 2 9 10 10 11 5 5 15 6 6 16 13 13 16 14 14 15 1 1 2 17 17 17 29 29 30 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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 17 28 28 7 9 9 8 10 10 7 13 13 8 14 14 5 19 19 6 20 20 11 21 21 12 22 22 9 12 12 11 23 23 15 24 24 16 25 25 16 26 26 15 27 27 2 18 18 29 30 31 30 31 31 128.1182 115.2688 116.613 119.3112 119.2716 121.4173 119.3047 119.2727 121.4225 119.3031 119.2727 121.4242 119.3088 119.2716 121.4196 121.3857 119.3245 119.2897 121.3865 119.307 119.3065 120.7304 119.7184 119.5512 120.7381 120.4396 118.8223 120.0028 119.9959 120.0012 119.986 115.6854 124.3286 120.7327 120.5236 118.7437 120.7337 120.5243 118.742 119.9955 119.9652 120.0393 119.9938 119.9671 120.0391 127.4486 120.7916 111.7594 109.7337 109.8192 109.8362 108.9939 109.5452 108.8927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 17 17 28 28 11 11 28 28 7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 7 7 13 13 6 6 13 13 6 6 7 7 5 5 14 14 5 5 8 8 3 3 21 21 4 4 22 22 2 2 9 9 5 5 24 24 6 6 25 25 13 13 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 11 11 11 11 17 17 17 17 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 9 12 9 12 1 18 1 18 8 10 8 10 5 19 5 19 11 21 11 21 6 20 6 20 12 22 12 22 8 14 8 14 3 19 3 19 15 24 15 24 4 20 4 20 16 25 16 25 2 12 2 12 11 23 11 23 10 23 10 23 16 26 16 26 15 27 15 27 14 27 14 27 29 30 31 29 30 31 179.9111 -0.0035 -0.0511 -179.9657 0.1905 179.9976 -179.8478 -0.0407 -0.0191 -180.0 179.9953 0.0144 0.0147 -179.9959 180.0 -0.0106 0.0094 -179.9919 -179.9758 0.0228 0.0099 -179.9898 179.9904 -0.0094 -0.0289 179.9897 179.9906 0.0092 -0.0086 179.9953 -179.9907 0.0133 -0.0007 -179.9902 179.9809 -0.0085 -0.0182 179.9968 -179.9999 0.0151 0.004 -179.9962 -180.0 -0.0002 0.0004 179.9959 -179.9956 0.0 -179.9338 -0.0192 0.0676 179.9821 0.0194 179.9951 -179.999 -0.0233 179.9194 -0.0541 0.0048 -179.9687 0.0093 -179.9969 179.9945 -0.0116 -0.0095 -179.9994 179.9949 0.005 0.0047 179.9946 -179.9891 0.0008 118.0662 -1.7241 -121.4534 -61.7555 178.4542 58.7248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7842 LenP2D= 26034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.97D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00651 0.01074 0.01678 0.01715 0.01752 0.01982 0.01993 0.02001 0.02002 0.02003 0.02006 0.02024 0.02024 0.02024 0.02038 0.02088 0.02090 0.02091 0.02091 0.02092 0.02097 0.02169 0.02170 0.02173 0.02183 0.02186 0.07132 0.07446 0.11624 0.15714 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16115 0.16135 0.21998 0.22053 0.22502 0.22825 0.23059 0.23687 0.23882 0.24128 0.24545 0.24715 0.24960 0.25014 0.31084 0.34374 0.34392 0.34529 0.34758 0.34805 0.34893 0.34966 0.35029 0.35030 0.35267 0.35295 0.35589 0.37508 0.38232 0.39920 0.40800 0.41156 0.41568 0.41781 0.43960 0.44388 0.44621 0.44798 0.44843 0.45001 0.45624 0.45800 0.45837 0.46018 0.46732 0.49252 0.56129 0.89009 RFO step: Lambda=-1.13835944D-06. 1 2 3 0.00106460 0.00000107 0.00000000 0.00000085 0.00000009 0.00000009 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 A54 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 D76 D77 D78 2.38990 2.69087 2.64719 1.93378 2.76063 2.67978 2.71199 2.67385 2.72144 2.76194 2.67705 2.72499 2.67813 2.72319 2.07437 2.07401 2.64446 2.07644 2.62257 2.07218 2.73233 2.06181 2.62943 2.07269 2.62957 2.07259 2.71990 2.07056 2.07023 2.89192 2.09007 2.07731 2.08990 2.26072 2.00539 2.01708 2.07645 2.07250 2.13424 2.08402 2.06244 2.13672 2.08213 2.06952 2.13154 2.07745 2.07353 2.13221 2.12312 2.08242 2.07765 2.12321 2.07931 2.08067 2.11819 2.06662 2.09837 2.13158 2.06914 2.08247 2.06083 2.12741 2.09495 2.08671 2.12562 2.07085 2.11120 2.07115 2.10084 2.11101 2.07054 2.10164 2.10187 2.09773 2.08359 2.09925 2.09944 2.08450 2.16470 2.14043 1.97805 1.94133 1.89385 1.94516 1.89663 1.88777 1.89814 -3.14137 0.00019 -0.00059 3.14097 -0.00197 3.13754 3.14044 -0.00324 -0.00001 -3.14158 -3.14159 0.00003 0.00001 -3.14159 3.14159 -0.00001 -0.00001 3.14156 -3.14158 -0.00001 0.00001 -3.14157 3.14157 0.00000 -0.00002 3.14154 -3.14158 -0.00003 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14157 -0.00001 -0.00002 3.14159 3.14158 0.00000 -0.00001 3.14157 3.14159 -0.00002 0.00000 -3.14159 3.14159 0.00000 3.14153 -0.00003 -0.00004 3.14158 -0.00002 3.14138 -3.14158 -0.00017 -3.14151 0.00026 0.00005 -3.14136 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00001 3.14159 -3.14159 -0.00001 2.05343 -0.03197 -2.12157 -1.08611 3.11167 1.02208 0.00020 -0.00005 -0.00036 0.00001 -0.00032 0.00003 0.00002 0.00010 0.00000 -0.00032 0.00007 -0.00006 0.00007 -0.00006 -0.00002 -0.00002 -0.00009 -0.00003 0.00001 -0.00004 -0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00011 0.00001 -0.00005 0.00001 -0.00009 0.00001 0.00008 0.00002 0.00002 -0.00004 0.00000 0.00011 -0.00011 0.00001 0.00006 -0.00008 0.00001 0.00006 -0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00007 0.00004 0.00002 -0.00009 0.00001 0.00007 0.00013 -0.00020 0.00007 -0.00004 -0.00001 0.00005 -0.00005 0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00001 -0.00011 0.00010 0.00004 -0.00002 0.00006 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00009 -0.00010 -0.00051 -0.00013 -0.00065 -0.00006 -0.00022 -0.00001 -0.00034 -0.00072 -0.00006 -0.00030 -0.00009 -0.00031 -0.00010 -0.00010 -0.00009 -0.00016 0.00006 -0.00009 -0.00009 -0.00013 0.00003 -0.00010 0.00002 -0.00010 -0.00024 -0.00020 -0.00019 -0.00034 -0.00022 -0.00026 -0.00022 -0.00014 -0.00006 0.00021 -0.00001 0.00007 -0.00006 0.00003 0.00034 -0.00037 0.00003 0.00014 -0.00017 0.00003 0.00015 -0.00018 -0.00003 -0.00005 0.00008 -0.00006 0.00003 0.00003 -0.00017 0.00008 0.00009 -0.00031 -0.00009 0.00040 0.00055 -0.00060 0.00005 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0.00006 -0.00003 -0.00005 0.00006 0.00012 0.00001 0.00002 0.00002 0.00002 0.00014 0.00012 0.00012 -0.00019 0.00024 0.00007 0.00023 0.00001 -0.00015 0.00013 0.00012 -0.00002 -0.00009 0.00001 0.00017 -0.00018 0.00005 0.00013 -0.00018 0.00003 0.00008 -0.00011 -0.00011 0.00003 0.00008 -0.00009 0.00000 0.00009 -0.00018 0.00015 0.00003 -0.00012 0.00002 0.00011 -0.00008 -0.00022 0.00030 -0.00015 0.00020 -0.00005 -0.00015 0.00013 0.00002 -0.00014 0.00014 0.00000 0.00004 0.00014 -0.00018 0.00005 0.00014 -0.00019 0.00017 -0.00018 0.00001 0.00027 -0.00049 0.00044 -0.00002 -0.00030 0.00008 0.00012 0.00006 -0.00002 -0.00008 0.00054 -0.00100 0.00068 -0.00086 0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00005 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 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2.13119 2.07752 2.07376 2.13191 2.12298 2.08240 2.07781 2.12305 2.07934 2.08079 2.11784 2.06685 2.09849 2.13115 2.06907 2.08297 2.06129 2.12659 2.09530 2.08658 2.12554 2.07106 2.11093 2.07131 2.10095 2.11074 2.07074 2.10171 2.10187 2.09811 2.08320 2.09928 2.09982 2.08409 2.16493 2.13972 1.97853 1.94160 1.89373 1.94567 1.89647 1.88733 1.89806 -3.14126 0.00032 -0.00063 3.14095 -0.00143 3.13663 3.14113 -0.00399 0.00002 -3.14155 -3.14157 0.00005 -0.00001 3.14159 3.14158 -0.00001 -0.00002 3.14155 3.14158 -0.00004 -0.00001 -3.14159 3.14156 -0.00002 -0.00003 3.14152 3.14159 -0.00004 0.00002 -3.14158 -3.14158 0.00001 -0.00001 3.14157 3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14157 3.14159 -0.00002 -0.00001 -3.14159 3.14158 0.00000 3.14154 -0.00004 -0.00003 3.14158 -0.00002 3.14140 -3.14158 -0.00016 -3.14152 0.00024 0.00006 -3.14137 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00001 3.14159 -3.14158 0.00000 2.05013 -0.03516 -2.12489 -1.08799 3.10991 1.02018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000062 0.005816 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161958e-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 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 18 17 11 17 28 4 7 9 8 10 6 7 13 8 14 19 20 11 21 12 22 12 23 15 24 16 25 16 26 27 18 29 30 31 1.2647 1.4239 1.4008 1.0233 1.4609 1.4181 1.4351 1.4149 1.4401 1.4616 1.4166 1.442 1.4172 1.4411 1.0977 1.0975 1.3994 1.0988 1.3878 1.0965 1.4459 1.0911 1.3914 1.0968 1.3915 1.0968 1.4393 1.0957 1.0955 1.5303 1.106 1.0993 1.1059 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 11 11 17 4 4 7 3 3 8 6 6 7 5 5 8 3 3 5 4 4 6 3 3 11 4 4 12 2 2 9 10 10 11 5 5 15 6 6 16 13 13 16 14 14 15 1 1 2 17 17 17 29 29 30 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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 17 28 28 7 9 9 8 10 10 7 13 13 8 14 14 5 19 19 6 20 20 11 21 21 12 22 22 9 12 12 11 23 23 15 24 24 16 25 25 16 26 26 15 27 27 2 18 18 29 30 31 30 31 31 129.5296 114.9004 115.57 118.9716 118.7453 122.2831 119.4055 118.1692 122.4253 119.2972 118.5747 122.1281 119.0291 118.8045 122.1664 121.6458 119.3139 119.0403 121.6508 119.1358 119.2134 121.3632 118.4088 120.228 122.1305 118.553 119.3165 118.0768 121.8914 120.0318 119.5599 121.789 118.6511 120.9629 118.668 120.3691 120.9517 118.6333 120.415 120.428 120.191 119.381 120.2781 120.2891 119.4328 124.0283 122.6375 113.3341 111.2298 108.5098 111.4495 108.6688 108.1614 108.7555 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D75 D76 D77 17 17 28 28 11 11 28 28 7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 7 7 13 13 6 6 13 13 6 6 7 7 5 5 14 14 5 5 8 8 3 3 21 21 4 4 22 22 2 2 9 9 5 5 24 24 6 6 25 25 13 13 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 11 11 11 11 17 17 17 17 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 9 12 9 12 1 18 1 18 8 10 8 10 5 19 5 19 11 21 11 21 6 20 6 20 12 22 12 22 8 14 8 14 3 19 3 19 15 24 15 24 4 20 4 20 16 25 16 25 2 12 2 12 11 23 11 23 10 23 10 23 16 26 16 26 15 27 15 27 14 27 14 27 29 30 31 29 30 -179.9875 0.0108 -0.0339 179.9644 -0.1128 179.7677 179.9338 -0.1856 -0.0007 -179.999 -179.9998 0.0018 0.0007 180.0004 179.9998 -0.0005 -0.0004 179.9983 180.0005 -0.0009 0.0007 -179.9985 179.999 -0.0002 -0.0009 179.9968 180.0008 -0.0015 0.0007 -179.9996 -179.9989 0.0008 -0.0007 179.9996 179.9989 -0.0008 -0.0011 179.9996 179.9993 0.0 -0.0007 179.9985 179.9996 -0.0011 0.0001 -179.9998 179.9998 -0.0002 179.9964 -0.002 -0.0023 179.9994 -0.0014 179.988 -179.9991 -0.0097 -179.9954 0.0148 0.0029 -179.9869 0.0005 180.0007 179.9998 0.0 -0.0007 -180.0001 179.9992 -0.0002 0.0004 179.9998 -179.9998 -0.0004 117.6527 -1.8319 -121.5569 -62.2298 178.2856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,16,15,14,13,10,12,8,7,9,17,6,5,4,3,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s2s9;s10s11;s5;s6;s13;s14s15;s1s2;s17;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357594 0.000000 5.368540 3.706253 0.000000 5.286141 4.203669 1.412129 0.000000 7.788189 6.130775 2.450153 2.828012 0.000000 7.731602 6.443650 2.827907 2.450153 1.412129 0.000000 6.716245 4.866983 1.404822 2.431043 1.404959 2.431061 0.000000 6.586057 5.608469 2.431002 1.404868 2.431084 1.404904 2.787481 0.000000 4.390077 2.416650 1.404732 2.430473 3.739123 4.232573 2.450333 3.710767 0.000000 4.188167 3.688127 2.430522 1.404771 4.232716 3.739189 3.710822 2.450470 2.785859 0.000000 3.010946 1.395423 2.433556 2.808248 4.883697 5.080774 3.724560 4.213058 1.395044 2.412663 0.000000 2.863713 2.413162 2.808445 2.433631 5.080977 4.883773 4.213210 3.724680 2.412899 1.394985 1.391113 0.000000 9.107692 7.317552 3.739189 4.232716 1.404771 2.430522 2.450570 3.710880 4.900903 5.637453 6.148774 6.456355 0.000000 9.012047 7.829919 4.232573 3.739123 2.430474 1.404732 3.710840 2.450433 5.637272 4.900903 6.456097 6.148772 2.785859 0.000000 10.204762 8.554144 4.883663 5.080847 2.433522 2.808305 3.724689 4.213152 6.148674 6.456223 7.317185 7.448374 1.394935 2.412767 0.000000 10.162301 8.777777 5.080791 4.883687 2.808289 2.433545 4.213190 3.724627 6.456120 6.148753 7.448220 7.317284 2.412744 1.394986 1.391123 0.000000 1.226781 1.401075 4.944888 5.187643 7.394128 7.558607 6.189233 6.569864 3.753249 4.351943 2.514739 2.957534 8.633480 8.910021 9.827353 9.949877 0.000000 2.382071 2.409280 6.113552 6.551172 8.526276 8.845305 7.230431 7.951152 4.791669 5.821854 3.768881 4.434425 9.675374 10.224761 10.940301 11.187054 1.508264 0.000000 7.072185 4.987955 2.159097 3.417124 2.158845 3.416922 1.090054 3.877535 2.682451 4.586402 4.072463 4.847321 2.682141 4.586109 4.072049 4.846860 6.374785 7.227130 0.000000 6.850237 6.222486 3.417012 2.158974 3.417072 2.159001 3.877566 1.090085 4.586233 2.682331 4.846966 4.072296 4.586313 2.682277 4.847043 4.072241 7.020624 8.469154 4.967620 0.000000 4.909279 2.642868 2.162439 3.418447 4.089658 4.871821 2.688844 4.589865 1.089066 3.874901 2.151941 3.396575 5.028701 6.254247 6.372957 6.893463 4.043107 4.777545 2.459082 5.541198 0.000000 4.571697 4.554352 3.422519 2.169494 4.881692 4.101669 4.596439 2.701135 3.873952 1.088256 3.390594 2.143366 6.264578 5.041895 6.905283 6.385931 4.988517 6.493755 5.546546 2.472678 4.962941 0.000000 2.184500 2.716730 3.887065 3.379800 6.116592 5.807424 5.291350 4.552217 3.419590 2.102719 2.190775 1.080904 7.503728 7.002338 8.450235 8.232561 2.710454 4.211392 5.922249 4.701518 4.326735 2.388212 0.000000 9.395019 7.421462 4.103034 4.882792 2.170278 3.422949 2.702614 4.597204 5.043414 6.265729 6.387452 6.906760 1.088128 3.873800 2.142365 3.389976 8.790132 9.696237 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13245 0.85924 0.97243 0.84300 1.31784 1.07567 1.01289 0.42364 0.20936 0.37473 1.15911 0.83112 0.82387 0.73796 0.97890 0.98723 1.16950 0.09177 0.17935 0.48650 1.17426 0.81372 0.75743 0.38565 0.94203 0.93170 0.77911 -0.12710 -0.32072 0.19560 1.17425 0.81373 0.75691 0.39247 0.94554 0.92748 0.78492 -0.06431 -0.35327 0.20220 1.17427 0.81373 0.75812 0.39094 0.94462 0.93023 0.77796 -0.07885 -0.31793 0.20000 1.17426 0.81373 0.75737 0.39175 0.94378 0.92928 0.78253 -0.08062 -0.31933 0.20228 1.17429 0.81388 0.74573 0.59141 0.92627 0.93740 0.77636 0.20355 0.23807 0.26028 1.17432 0.81385 0.74805 0.59692 0.92947 0.94161 0.76106 0.20651 0.23167 0.25272 1.17423 0.81396 0.73961 0.58163 0.92140 0.92704 0.81700 0.20561 0.23518 0.27102 1.17435 0.81391 0.75147 0.57136 0.93018 0.94748 0.74941 0.09363 0.18619 0.24821 1.17432 0.81398 0.76696 0.25992 0.85359 0.94805 0.80893 -0.10871 -0.23427 0.19439 1.17428 0.81399 0.74874 0.56198 0.96840 0.92312 0.76547 0.11745 0.09131 0.23561 1.17434 0.81398 0.75256 0.53858 0.92705 0.94338 0.76287 0.06928 0.20668 0.24897 1.17434 0.81397 0.75316 0.53902 0.92605 0.94623 0.75902 0.06374 0.21161 0.24685 1.17437 0.81410 0.75472 0.51589 0.94150 0.93057 0.75689 0.10280 0.01540 0.24544 1.17436 0.81411 0.75417 0.51580 0.94487 0.92565 0.76027 0.13341 -0.01680 0.24667 1.17450 0.81417 0.79296 0.21920 0.87788 0.88706 0.73758 0.09118 0.03960 0.15783 1.17415 0.81425 0.72701 0.71574 0.91106 0.92031 0.92998 0.20431 0.22333 0.19627 0.51997 0.23638 0.51940 0.23010 0.52000 0.24465 0.51980 0.23249 0.51035 0.17357 0.52061 0.23543 0.52045 0.23438 0.52070 0.24515 0.52056 0.24510 0.50001 0.18763 0.51006 0.25233 0.50758 0.22381 0.51038 0.25477 -0.2203 3.3564 0.0013 3.3636 -96.7003 -91.2129 -110.5268 18.0215 0.0011 -0.0144 2.7797 8.2671 -11.0468 18.0215 0.0011 -0.0144 -68.2792 -3.1055 -0.0831 -16.9710 85.0872 0.0766 10.0838 -1.6005 0.0274 -0.0707 -7106.4044 -820.1082 -125.7833 385.7265 0.6366 -13.9266 0.0971 -0.4838 -0.0878 -1351.9722 -1358.4100 -190.6794 -0.6627 0.0639 -5.2268 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,15,14,13,10,12,8,7,9,17,6,5,4,3,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s2s9;s10s11;s5;s6;s13;s14s15;s1s2;s17;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354685 0.000000 5.424869 3.753939 0.000000 5.375427 4.290887 1.460864 0.000000 7.874654 6.199965 2.475033 2.869849 0.000000 7.840073 6.539062 2.876636 2.472856 1.461555 0.000000 6.779599 4.919656 1.418077 2.480313 1.416632 2.483814 0.000000 6.696365 5.705424 2.483135 1.414941 2.480897 1.417205 2.842476 0.000000 4.392294 2.421080 1.435125 2.492030 3.798043 4.311189 2.498890 3.781932 0.000000 4.258651 3.761463 2.488857 1.440122 4.309237 3.802066 3.781037 2.502244 2.830911 0.000000 3.015281 1.423950 2.471508 2.867294 4.946517 5.156103 3.776452 4.282074 1.399389 2.448767 0.000000 2.922718 2.508720 2.870076 2.475051 5.156638 4.947907 4.287851 3.773649 2.464587 1.387806 1.445889 0.000000 9.228364 7.421375 3.803618 4.311311 1.442002 2.496323 2.501795 3.786480 5.000683 5.751013 6.251749 6.573071 0.000000 9.168000 7.965354 4.317196 3.800528 2.498477 1.441052 3.789235 2.501924 5.752014 5.004166 6.570778 6.250372 2.845606 0.000000 10.326219 8.654195 4.940791 5.144419 2.465772 2.858369 3.768438 4.275308 6.240395 6.559942 7.412240 7.551530 1.391435 2.455104 0.000000 10.300053 8.896484 5.150982 4.937710 2.862271 2.464868 4.278675 3.768525 6.560709 6.243726 7.551612 7.412758 2.456883 1.391508 1.439312 0.000000 1.264681 1.400832 5.016852 5.309796 7.489143 7.688050 6.259856 6.707806 3.769044 4.467005 2.555219 3.082941 8.757997 9.084609 9.953845 10.101879 0.000000 2.455391 2.450000 6.198144 6.691539 8.625574 8.986161 7.307232 8.104104 4.828347 5.958204 3.841168 4.585099 9.799483 10.408499 11.066342 11.345136 1.530337 0.000000 7.125105 5.033714 2.177189 3.476825 2.172909 3.477458 1.097710 3.940182 2.734038 4.662809 4.127841 4.933301 2.728919 4.668361 4.114124 4.918519 6.427378 7.282088 0.000000 6.978891 6.330808 3.476968 2.172277 3.476467 2.175154 3.939994 1.097519 4.661363 2.733598 4.921190 4.116869 4.668114 2.732633 4.918554 4.117811 7.178834 8.643618 5.037701 0.000000 4.906723 2.640665 2.183445 3.482588 4.137511 4.948951 2.725218 4.661760 1.098807 3.929716 2.171154 3.465154 5.115935 6.364364 6.453461 6.993609 4.038317 4.787515 2.498996 5.618649 0.000000 4.687284 4.653040 3.479966 2.187684 4.950122 4.145431 4.662251 2.732725 3.927457 1.096549 3.443846 2.149110 6.366741 5.124673 6.997195 6.461849 5.144426 6.670768 5.620455 2.504428 5.026263 0.000000 2.187971 2.732914 3.960701 3.471899 6.227202 5.928104 5.378643 4.669971 3.439499 2.170655 2.189476 1.091062 7.651080 7.170910 8.597704 8.386833 2.769474 4.292146 6.003124 4.833608 4.349725 2.499642 0.000000 9.482723 7.495373 4.145726 4.950912 2.190866 3.486872 2.731896 4.666592 5.120642 6.363827 6.468126 7.009230 1.096820 3.942427 2.163852 3.455397 8.876224 9.778449 2.498661 5.624811 4.997656 7.096827 8.100126 0.000000 9.376236 8.424296 4.955341 4.142079 3.487981 2.189588 4.668449 2.731421 6.364310 5.123548 7.003729 6.463177 3.942374 1.096769 3.454400 2.164362 9.437536 10.833617 5.624729 2.502174 7.094659 5.006598 7.278438 5.039194 0.000000 11.333515 9.578263 5.918441 6.216619 3.460297 3.953932 4.659414 5.370955 7.157185 7.639989 8.383943 8.598273 2.161022 3.438674 1.095693 2.195359 10.906064 11.960503 4.821485 5.995542 7.262276 8.092336 9.654840 2.496960 4.349022 0.000000 11.291278 9.958104 6.223277 5.915980 3.957646 3.459861 5.374133 4.660413 7.640913 7.161495 8.598037 8.384068 3.440106 2.161984 2.195781 1.095517 11.140846 12.408024 5.994982 4.826784 8.088655 7.272373 9.324545 4.349322 2.499295 2.515215 0.000000 3.223247 1.023314 3.965306 4.796876 6.281633 6.837203 4.911667 6.184482 2.532057 4.522180 2.074089 3.391914 7.374097 8.278175 8.679131 9.083136 2.060808 2.495668 4.798842 6.928579 2.299945 5.493721 3.739176 7.297454 8.847520 9.531256 10.167346 0.000000 3.169148 2.767724 6.349259 6.962076 8.709051 9.164992 7.363174 8.366395 4.959144 6.345563 4.137391 5.016630 9.818116 10.592712 11.112041 11.467229 2.188835 1.106017 7.245514 8.965700 4.779862 7.114488 4.835813 9.727963 11.071879 11.967906 12.539236 2.571372 0.000000 2.561708 3.368479 7.109160 7.458729 9.566302 9.828146 8.283700 8.855436 5.787411 6.572893 4.677720 5.185385 10.784211 11.230401 12.022455 12.228368 2.149052 1.099264 8.319753 9.300103 5.836751 7.157923 4.679738 10.809521 11.584084 12.943099 13.275372 3.565092 1.791649 0.000000 3.192007 2.744264 6.323128 6.948196 8.679521 9.144501 7.329973 8.353318 4.928475 6.342803 4.119519 5.015550 9.783818 10.573684 11.080765 11.442881 2.191530 1.105930 7.204543 8.959305 4.737047 7.119333 4.847022 9.687983 11.058381 11.933790 12.516197 2.525758 1.791333 1.792550 0.000000 1.6264083 0.1717267 0.1554809 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 9045 NPrTT= 46777 LenC2= 7803 LenP2D= 25797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.193104404224 -746.295104836039 -0.102000431815 -746.373876334255 -0.078771498216 -745.937524405068 0.436351929188 -746.475738194034 -0.538213788966 -746.509546324883 -0.033808130849 -746.511410028061 -0.001863703178 -746.511645340672 -0.000235312610 -746.511697093752 -0.000051753081 -746.511704562355 -0.000007468602 -746.511878469338 -0.000173906984 -746.511878694131 -0.000000224793 -746.511878638677 0.000000055454 -746.511878811344 -0.000000172668 -746.511878817335 -0.000000005991 -746.511878817783 -0.000000000448 -746.511878817832 -0.000000000049 -746.511878817843 -0.000000000010 -746.511878817848 -0.000000000006 -746.511878818 19 7.439660082803e+02 -4.041872318870e+03 1.399004548513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.66880783e-02 1.32049560e+00 5.25211745e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000796629 -0.052673610 -0.000028808 0.008274902 0.002662002 0.000033079 -0.006789375 0.025586324 -0.000061036 -0.020049913 -0.024350249 0.000047626 0.016406681 0.022280232 0.000017407 0.009727056 -0.025050966 -0.000003988 0.000567056 0.006566706 0.000014990 0.000514754 -0.005893034 -0.000002524 0.019566741 0.007250192 -0.000040930 0.024257095 -0.002721178 -0.000048317 -0.002046706 0.021964341 0.000044384 -0.020587045 -0.050832396 0.000026710 -0.026115901 0.012628136 -0.000028138 -0.027756026 -0.007006868 -0.000000705 0.007251587 0.031660206 -0.000002687 0.000057656 -0.032799396 0.000022721 0.001165017 0.045031350 -0.000066197 0.004459627 0.004075161 0.000490577 0.000257043 0.004692942 -0.000004668 -0.000402943 -0.004581782 0.000000924 -0.000447395 0.006190431 0.000003530 -0.001843071 -0.004614521 0.000008282 0.010731286 0.003700521 -0.000018700 0.002978512 0.005304528 0.000003663 0.001877937 -0.005786213 0.000002552 -0.004983554 0.004244982 -0.000002306 -0.005607656 -0.003103873 -0.000001061 0.002979709 0.003673424 0.000044625 0.002113320 0.006883347 -0.005116805 0.002342006 -0.002204913 -0.000077870 0.001898231 0.007224175 0.004743669 0.052673610 0.013551261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.529606795402 -746.529660389922 -0.000053594521 -746.529654564314 0.000005825608 -746.529662170771 -0.000007606456 -746.529832814617 -0.000170643846 -746.529832993265 -0.000000178648 -746.529832989090 0.000000004175 -746.529833173242 -0.000000184152 -746.529833197889 -0.000000024647 -746.529833198122 -0.000000000232 -746.529833198346 -0.000000000224 -746.529833198338 0.000000000008 -746.529833198353 -0.000000000014 -746.529833198 13 7.427418307629e+02 -4.004006105092e+03 1.380807432566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.744152 -14.049948 -10.015223 -9.961693 -9.922404 -9.918855 -9.918253 -9.917831 -9.911560 -9.910929 -9.909501 -9.908554 -9.907806 -9.907748 -9.907286 -9.907251 -9.906738 -9.904757 -0.957453 -0.870222 -0.802148 -0.773177 -0.730809 -0.713884 -0.693424 -0.681420 -0.662938 -0.639418 -0.591217 -0.576779 -0.550294 -0.540466 -0.532600 -0.498290 -0.479712 -0.454177 -0.447027 -0.430859 -0.413684 -0.412270 -0.405184 -0.400708 -0.386820 -0.373368 -0.371141 -0.365675 -0.363812 -0.355246 -0.349046 -0.348392 -0.342876 -0.320281 -0.311679 -0.301368 -0.289092 -0.288791 -0.269667 -0.250550 -0.230024 -0.209812 -0.207793 -0.174144 -0.092331 -0.052620 -0.036288 -0.020780 -0.003727 0.028765 0.039265 0.087020 0.097540 0.097893 0.104023 0.110054 0.118514 0.118928 0.129527 0.131187 0.132994 0.136436 0.140696 0.167287 0.171322 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22.568601 22.583792 22.603896 22.636814 22.677949 22.714566 22.737264 22.756466 22.777883 22.786775 22.800570 31.486000 41.538008 29.117424 22.044790 15.958944 15.956696 15.953488 15.953653 15.953227 15.953400 15.953125 15.954938 15.953924 15.955711 15.955042 15.952981 15.954982 15.954844 15.953122 15.953972 2.463416 2.102558 1.493779 1.524882 1.564795 1.592456 1.568693 1.597836 1.636158 1.643930 1.560385 1.579181 1.423012 1.363761 1.679116 1.486127 1.337385 1.173593 1.409314 1.548546 1.080588 1.403052 1.243529 1.388551 1.294729 1.304808 1.236686 0.980541 1.551841 1.503566 1.834180 1.086656 1.494032 1.185499 1.411571 1.588787 1.416518 1.435102 1.074735 1.325985 1.186912 2.388128 1.425511 1.346223 1.406717 1.729342 1.490989 1.809692 1.353693 1.715229 1.215174 1.269732 1.211815 1.780112 1.154097 1.345737 1.163480 1.107676 1.286590 1.183959 1.540370 1.216321 1.177041 1.398889 1.685938 1.220296 1.438885 1.619551 1.352949 1.366557 1.237260 1.320362 1.086439 1.380050 1.189867 1.272298 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57.376940 80.072498 105.846448 7.427418307629D+02 PT1218.800S 2017-06-28T22:14:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.221250 -0.445308 0.468310 0.420080 0.406902 0.404959 -0.667238 -0.656171 -0.686697 -0.466188 0.522830 -0.400363 -0.437677 -0.433995 -0.251691 -0.252503 0.208039 -0.816402 0.243650 0.250501 0.235343 0.247713 0.316085 0.243959 0.245175 0.234152 0.234347 0.312363 0.237611 0.268608 0.234854 0.00000 -9.91885 -9.91825 -9.91783 -9.91156 -9.91093 -9.90950 -9.90855 -9.90781 -9.90775 -9.90729 -9.90725 -9.90674 -9.90476 -0.95745 -0.87022 -0.80215 -0.77318 -0.73081 -0.71388 -0.69342 -0.68142 -0.66294 -0.63942 -0.59122 -0.57678 -0.55029 -0.54047 -0.53260 -0.49829 -0.47971 -0.45418 -0.44703 -0.43086 -0.41368 -0.41227 -0.40518 -0.40071 -0.38682 -0.37337 -0.37114 -0.36568 -0.36381 -0.35525 -0.34905 -0.34839 -0.34288 -0.32028 -0.31168 -0.30137 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13252 0.85920 0.97355 0.86274 1.31782 1.04486 1.01549 0.44053 0.22167 0.38695 1.15916 0.83111 0.82437 0.74810 0.97062 0.98272 1.16387 0.09655 0.18429 0.48635 1.17435 0.81379 0.75342 0.44356 0.92595 0.91210 0.77000 -0.10949 -0.34092 0.20238 1.17434 0.81381 0.75286 0.45137 0.93058 0.90583 0.77566 -0.06958 -0.35494 0.20884 1.17436 0.81380 0.75388 0.45329 0.92916 0.90847 0.76727 -0.07487 -0.33145 0.20689 1.17435 0.81381 0.75326 0.45344 0.92753 0.90839 0.77166 -0.07806 -0.33229 0.20914 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0.51545 0.25433 0.51538 0.24230 0.50488 0.18351 0.51626 0.24454 0.51609 0.24320 0.51607 0.25662 0.51600 0.25604 0.49810 0.19060 0.50488 0.25667 0.50485 0.22527 0.50526 0.25902 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.255342 -0.447132 0.454857 0.411227 0.399195 0.398766 -0.667397 -0.657672 -0.688268 -0.434098 0.515687 -0.373401 -0.424703 -0.420723 -0.242381 -0.243966 0.211937 -0.801553 0.241667 0.248630 0.230218 0.242319 0.311607 0.239200 0.240705 0.227315 0.227960 0.311304 0.238447 0.269880 0.235716 0.00000 -1.68021039e-01 1.40682756e+00 -4.37553922e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4271 3.5758 -0.0111 3.6012 -96.3567 -90.6682 -111.5769 19.4154 -0.0558 0.0160 3.1773 8.8657 -12.0430 19.4154 -0.0558 0.0160 -71.8115 -0.2567 -0.3187 -16.4524 95.0023 -0.4099 10.6909 -0.4641 -0.0288 -0.0420 -7265.2421 -859.0709 -128.0995 438.5524 -1.8579 -15.4796 0.2574 -1.5004 -0.2638 -1379.7097 -1407.2177 -199.7172 -0.3048 -0.1346 -6.0591 0 -746.5298332 4.04E-9 1.368E-4 2.3622171,6.5914508,-8.9536679,14.434838,-0.0414992,0.0118732 C01 [X(C16H13N1O1)] -0.168021 1.4068276 -0.0043755 @ 0.000077107 -0.000184688 -0.000033097 0.000364361 -0.000241229 0.000010749 -0.000060597 -0.000421435 -0.000001234 0.000216674 0.000499626 0.000000623 -0.000182608 -0.000427581 0.000000557 -0.000071176 0.000445033 0.000000295 0.000027014 0.000138888 0.000001057 -0.000048227 -0.000189033 -0.000000376 0.000066105 0.000045282 -0.000000535 -0.000040101 -0.000187708 0.000000473 -0.000211497 0.000113228 -0.000003901 0.000142132 0.000115362 0.000001209 0.000128206 0.000061530 -0.000000905 0.000110439 -0.000088780 -0.000000540 -0.000018967 -0.000014838 -0.000000236 -0.000010722 0.000016032 0.000000398 -0.000358804 0.000428949 0.000031883 -0.000057506 -0.000202468 0.000007541 0.000008099 -0.000021190 -0.000000061 0.000008790 0.000020604 -0.000000375 0.000006060 -0.000026670 -0.000000377 -0.000022555 0.000040766 0.000000399 -0.000009996 -0.000028864 -0.000000497 -0.000012564 -0.000023059 0.000000029 -0.000010137 0.000022507 0.000000108 -0.000008855 -0.000048972 0.000000281 0.000001027 0.000044800 -0.000000043 -0.000034698 0.000015533 -0.000000130 0.000027447 0.000023191 0.000004983 -0.000044537 0.000027214 0.000007617 0.000020087 0.000047968 -0.000025895 222.1772999999999 AuxInfo=1/0/N:18,16,15,14,13,10,12,8,7,9,17,6,5,4,3,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s2s9;s10s11;s5;s6;s13;s14s15;s1s2;s17;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000096865 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,15,14,13,10,12,8,7,9,17,6,5,4,3,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s2s9;s10s11;s5;s6;s13;s14s15;s1s2;s17;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18046.inp" -scrdir="/scratch/" chk=000096865-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 000096865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000467 0.000130 0.058213 0.012510 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.462375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.9270206792 206 484 206 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,16,15,14,13,10,12,8,7,9,17,6,5,4,3,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s2s9;s10s11;s5;s6;s13;s14s15;s1s2;s17;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354686 0.000000 5.424869 3.753939 0.000000 5.375428 4.290887 1.460864 0.000000 7.874654 6.199964 2.475032 2.869848 0.000000 7.840073 6.539063 2.876636 2.472856 1.461556 0.000000 6.779599 4.919655 1.418076 2.480312 1.416632 2.483814 0.000000 6.696365 5.705425 2.483136 1.414941 2.480897 1.417205 2.842476 0.000000 4.392295 2.421079 1.435125 2.492030 3.798042 4.311189 2.498889 3.781933 0.000000 4.258652 3.761463 2.488857 1.440122 4.309237 3.802066 3.781037 2.502244 2.830912 0.000000 3.015281 1.423949 2.471508 2.867294 4.946517 5.156103 3.776452 4.282075 1.399389 2.448768 0.000000 2.922718 2.508720 2.870076 2.475051 5.156637 4.947907 4.287850 3.773649 2.464587 1.387807 1.445888 0.000000 9.228364 7.421375 3.803618 4.311311 1.442002 2.496323 2.501796 3.786480 5.000683 5.751013 6.251749 6.573071 0.000000 9.168000 7.965353 4.317195 3.800527 2.498477 1.441052 3.789235 2.501923 5.752013 5.004165 6.570777 6.250372 2.845606 0.000000 10.326220 8.654194 4.940791 5.144419 2.465772 2.858369 3.768438 4.275308 6.240395 6.559942 7.412240 7.551530 1.391434 2.455105 0.000000 10.300053 8.896484 5.150982 4.937710 2.862271 2.464868 4.278675 3.768525 6.560709 6.243725 7.551612 7.412758 2.456882 1.391508 1.439312 0.000000 1.264682 1.400832 5.016852 5.309796 7.489142 7.688050 6.259855 6.707806 3.769044 4.467005 2.555218 3.082941 8.757997 9.084608 9.953845 10.101878 0.000000 2.455390 2.450000 6.198144 6.691539 8.625573 8.986161 7.307232 8.104104 4.828347 5.958204 3.841168 4.585098 9.799483 10.408498 11.066342 11.345135 1.530336 0.000000 7.125106 5.033713 2.177189 3.476825 2.172909 3.477459 1.097711 3.940183 2.734038 4.662809 4.127841 4.933301 2.728920 4.668361 4.114124 4.918519 6.427377 7.282088 0.000000 6.978891 6.330808 3.476968 2.172277 3.476467 2.175154 3.939993 1.097519 4.661363 2.733597 4.921190 4.116869 4.668115 2.732633 4.918555 4.117811 7.178833 8.643618 5.037701 0.000000 4.906723 2.640665 2.183445 3.482588 4.137510 4.948952 2.725217 4.661760 1.098806 3.929716 2.171153 3.465153 5.115935 6.364364 6.453461 6.993609 4.038316 4.787515 2.498996 5.618649 0.000000 4.687285 4.653040 3.479966 2.187684 4.950122 4.145431 4.662251 2.732725 3.927458 1.096549 3.443846 2.149110 6.366741 5.124672 6.997195 6.461849 5.144426 6.670768 5.620455 2.504427 5.026263 0.000000 2.187971 2.732914 3.960701 3.471900 6.227201 5.928104 5.378642 4.669971 3.439499 2.170656 2.189476 1.091063 7.651080 7.170909 8.597704 8.386833 2.769474 4.292146 6.003124 4.833608 4.349724 2.499643 0.000000 9.482723 7.495373 4.145726 4.950912 2.190866 3.486873 2.731896 4.666592 5.120642 6.363827 6.468126 7.009229 1.096821 3.942427 2.163852 3.455397 8.876223 9.778449 2.498660 5.624811 4.997655 7.096827 8.100126 0.000000 9.376236 8.424295 4.955341 4.142078 3.487981 2.189587 4.668448 2.731421 6.364310 5.123547 7.003729 6.463176 3.942374 1.096769 3.454401 2.164363 9.437535 10.833616 5.624729 2.502174 7.094658 5.006597 7.278438 5.039195 0.000000 11.333516 9.578263 5.918441 6.216619 3.460297 3.953932 4.659414 5.370956 7.157185 7.639989 8.383943 8.598273 2.161022 3.438675 1.095694 2.195359 10.906063 11.960503 4.821486 5.995543 7.262276 8.092336 9.654841 2.496960 4.349022 0.000000 11.291278 9.958103 6.223277 5.915980 3.957646 3.459861 5.374133 4.660413 7.640913 7.161494 8.598037 8.384068 3.440106 2.161984 2.195781 1.095517 11.140845 12.408024 5.994982 4.826784 8.088655 7.272373 9.324545 4.349322 2.499296 2.515215 0.000000 3.223247 1.023313 3.965306 4.796875 6.281632 6.837204 4.911667 6.184482 2.532057 4.522180 2.074088 3.391914 7.374097 8.278174 8.679130 9.083135 2.060808 2.495668 4.798842 6.928578 2.299944 5.493721 3.739175 7.297454 8.847519 9.531256 10.167346 0.000000 3.169148 2.767724 6.349259 6.962076 8.709050 9.164992 7.363173 8.366395 4.959144 6.345563 4.137390 5.016630 9.818116 10.592711 11.112040 11.467228 2.188835 1.106017 7.245513 8.965700 4.779861 7.114488 4.835813 9.727962 11.071879 11.967906 12.539235 2.571372 0.000000 2.561708 3.368480 7.109160 7.458729 9.566301 9.828146 8.283700 8.855436 5.787410 6.572894 4.677719 5.185385 10.784211 11.230400 12.022455 12.228368 2.149052 1.099264 8.319753 9.300102 5.836751 7.157923 4.679738 10.809521 11.584084 12.943099 13.275372 3.565091 1.791649 0.000000 3.192007 2.744264 6.323128 6.948196 8.679521 9.144501 7.329973 8.353318 4.928475 6.342804 4.119519 5.015550 9.783818 10.573684 11.080765 11.442881 2.191530 1.105930 7.204543 8.959305 4.737047 7.119334 4.847022 9.687983 11.058380 11.933790 12.516197 2.525758 1.791332 1.792549 0.000000 C16H13NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,15,14,13,10,12,8,7,9,17,6,5,4,3,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s2s9;s10s11;s5;s6;s13;s14s15;s1s2;s17;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6264083 0.1717267 0.1554809 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= 9045 NPrTT= 46777 LenC2= 7803 LenP2D= 25797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.229224274040 -746.176620073450 0.052604200590 -746.408005338206 -0.231385264757 -746.452742738674 -0.044737400467 -746.521922970276 -0.069180231603 -746.527685248768 -0.005762278491 -746.529424951462 -0.001739702694 -746.529621858954 -0.000196907491 -746.529657946382 -0.000036087429 -746.529828806368 -0.000170859986 -746.529828404632 0.000000401737 -746.529829173770 -0.000000769138 -746.529829247479 -0.000000073709 -746.529829278766 -0.000000031287 -746.529829284182 -0.000000005416 -746.529829284329 -0.000000000147 -746.529829284332 -0.000000000004 -746.529829284342 -0.000000000010 -746.529829284 18 7.427418327934e+02 -4.004006089051e+03 1.380807406294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747258. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.30D-15 1.04D-09 XBig12= 1.36D+03 2.37D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 2.36D+02 2.56D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 1.56D+00 1.48D-01. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 4.06D-04 2.75D-03. 73 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 9.78D-08 4.42D-05. 15 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 1.03D-11 2.54D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 2.66D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.818 11.713 182.552 0.030 -0.006 75.001 783.250 60.082 450.107 -0.035 0.025 113.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.400S 2017-06-28T22:22:23.000+02:00 -18.74415 -14.04995 -10.01523 -9.96169 -9.92240 -9.91886 -9.91825 -9.91783 -9.91156 -9.91093 -9.90950 -9.90855 -9.90781 -9.90775 -9.90729 -9.90725 -9.90674 -9.90476 -0.95745 -0.87022 -0.80215 -0.77318 -0.73081 -0.71388 -0.69342 -0.68142 -0.66294 -0.63942 -0.59122 -0.57678 -0.55029 -0.54047 -0.53260 -0.49829 -0.47971 -0.45418 -0.44703 -0.43086 -0.41369 -0.41227 -0.40518 -0.40071 -0.38682 -0.37337 -0.37114 -0.36568 -0.36381 -0.35525 -0.34905 -0.34839 -0.34288 -0.32028 -0.31168 -0.30137 -0.28909 -0.28879 -0.26967 -0.25055 -0.23002 -0.20981 -0.20779 -0.17414 -0.09233 -0.05262 -0.03629 -0.02078 -0.00373 0.02876 0.03926 0.08702 0.09754 0.09789 0.10402 0.11005 0.11851 0.11892 0.12953 0.13119 0.13299 0.13644 0.14070 0.16729 0.17132 0.17328 0.18781 0.19536 0.20624 0.21583 0.22190 0.23202 0.23305 0.24267 0.24493 0.25616 0.25626 0.25962 0.26836 0.27452 0.27777 0.29055 0.29217 0.29943 0.30458 0.31105 0.31689 0.33331 0.33604 0.33843 0.35204 0.35873 0.36112 0.36584 0.36627 0.37456 0.37614 0.38252 0.38893 0.39569 0.39765 0.39832 0.40405 0.41346 0.42076 0.42098 0.43278 0.45052 0.45892 0.46509 0.47402 0.48425 0.49257 0.49526 0.50220 0.52486 0.54549 0.54907 0.54953 0.55828 0.55966 0.58002 0.59136 0.61792 0.62536 0.64741 0.66688 0.67664 0.68743 0.69681 0.72117 0.76060 0.76264 0.78340 0.79977 0.81071 0.82262 0.84725 0.84956 0.87835 0.91743 0.92986 0.94141 0.95283 0.97793 0.98462 0.99022 1.00405 1.02435 1.02938 1.04366 1.07000 1.08421 1.08895 1.10700 1.14370 1.14785 1.17399 1.20025 1.22405 1.24250 1.29089 1.30745 1.34232 1.37316 1.39314 1.41560 1.44799 1.47416 1.67540 22.25341 22.40418 22.43529 22.50053 22.56574 22.56860 22.58379 22.60389 22.63681 22.67795 22.71457 22.73726 22.75647 22.77788 22.78678 22.80057 31.48600 41.53801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.255325 -0.447131 0.454848 0.411224 0.399177 0.398780 -0.667394 -0.657672 -0.688274 -0.434094 0.515693 -0.373363 -0.424703 -0.420721 -0.242377 -0.243972 0.211885 -0.801544 0.241668 0.248631 0.230218 0.242318 0.311596 0.239200 0.240704 0.227313 0.227961 0.311306 0.238447 0.269880 0.235717 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 O N C C C C C C C C C C C C C C C C -0.255325 -0.135824 0.454848 0.411224 0.399177 0.398780 -0.425726 -0.409040 -0.458055 -0.191776 0.515693 -0.061767 -0.185503 -0.180017 -0.015064 -0.016011 0.211885 -0.057500 0.00000 -1.49379353e-01 -1.40892627e+00 4.55699055e-03 3.97818269e+02 1.17127859e+01 1.82551504e+02 3.03630641e-02 -5.64692875e-03 7.50010721e+01 -76.2716 -9.0385 -5.5590 -0.0007 -0.0004 0.0003 4.7587 40.3024 58.2174 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 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 -76.2666 40.2931 58.1937 105.2377 109.8276 122.8364 206.3185 211.5017 254.5620 257.5421 326.8877 339.8373 400.1785 408.2311 431.2336 471.1387 473.8432 501.5284 540.2847 563.8127 576.5446 614.4617 628.6926 629.9571 668.2404 686.9566 747.4463 752.8983 757.3391 782.1818 791.4988 822.2017 837.1126 848.6669 872.1114 900.6932 913.2004 914.5898 935.9218 963.5997 967.7329 988.9821 994.6535 1003.1092 1014.0032 1030.3874 1113.1740 1155.3272 1171.2804 1187.0032 1194.7552 1205.4253 1245.0411 1275.3200 1283.6918 1292.9572 1316.0342 1347.5900 1376.2211 1396.3544 1418.5457 1429.4333 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