Gaussian 09 GINC-KIMIK2069 CBGUSER 000281323 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,9,7,10,3,4,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s2s4;s4;s3;s5;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32417.inp" -scrdir="/scratch/" chk=000281323.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281323 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 2 3 3 3 4 4 5 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 6 5 6 18 4 5 8 6 7 9 10 19 11 20 12 21 13 14 12 22 23 15 24 16 25 17 26 17 27 28 1.2045 1.4195 1.4356 1.0079 1.4722 1.4373 1.3838 1.5137 1.337 1.3883 1.4754 1.0971 1.4087 1.0881 1.4066 1.0849 1.4028 1.4028 1.3946 1.0882 1.0907 1.3975 1.0882 1.3975 1.0882 1.3987 1.0889 1.3987 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 5 3 3 6 2 2 3 1 1 2 4 4 10 3 3 11 5 5 12 7 7 13 8 8 12 9 9 11 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 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 6 18 18 5 8 8 6 7 7 3 9 9 2 4 4 10 19 19 11 20 20 12 21 21 13 14 14 12 22 22 11 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 110.6454 124.4979 124.8567 108.3715 132.0038 119.6247 106.1528 127.6502 126.197 108.7235 129.3464 121.9301 121.8769 132.0163 106.1067 125.2795 120.521 114.1995 118.7009 121.0853 120.2138 117.2172 121.8954 120.8874 119.8734 119.8712 120.2357 121.0224 119.1706 119.807 121.5048 118.814 119.6812 119.673 120.1375 120.1856 119.673 120.1376 120.1854 120.2174 119.7971 119.9846 120.2174 119.7973 119.9844 119.983 120.0079 120.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 5 5 18 18 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 2 2 3 3 4 4 19 19 3 3 20 20 5 5 21 21 7 7 14 14 7 7 13 13 8 8 22 22 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 27 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 9 3 9 1 4 1 4 6 7 6 7 2 9 2 9 11 20 11 20 1 2 1 2 10 19 10 19 12 21 12 21 13 14 13 14 12 22 12 22 11 23 11 23 15 24 15 24 16 25 16 25 9 23 9 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 0.0337 -179.9765 -179.9759 0.0139 -179.9434 -0.0578 0.0662 179.9518 -0.0404 179.9732 179.9768 -0.0096 0.0059 -179.9847 179.9912 0.0006 179.9861 -0.0114 0.0048 -179.9927 179.9284 0.0592 -0.085 -179.9542 179.9934 -0.0019 0.0096 -179.9858 -179.9942 0.0069 -0.0056 179.9955 -90.7697 90.8438 89.2259 -89.1606 -0.0051 179.9999 179.9924 -0.0026 0.0055 -179.999 -179.9957 -0.0002 -178.2062 2.5132 0.1743 -179.1063 178.2067 -2.5118 -0.1738 179.1076 -0.0002 -179.9956 179.9948 -0.0007 0.0231 -179.6373 179.3034 -0.357 -0.0241 179.6374 -179.3053 0.3563 -0.2204 -179.842 179.4394 -0.1822 0.2209 179.8425 -179.44 0.1816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6943 LenP2D= 23404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.16D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00892 0.01069 0.01328 0.01507 0.01667 0.01734 0.01787 0.01797 0.02015 0.02040 0.02063 0.02079 0.02083 0.02084 0.02091 0.02104 0.02106 0.02114 0.02115 0.02119 0.02130 0.02159 0.02184 0.02844 0.04183 0.15007 0.15469 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16036 0.21402 0.21999 0.22000 0.22009 0.22516 0.22668 0.23433 0.24293 0.24821 0.24964 0.25068 0.25869 0.29951 0.31855 0.34009 0.34689 0.34812 0.34901 0.34938 0.34977 0.35013 0.35021 0.35058 0.35080 0.35376 0.36192 0.37001 0.39715 0.41602 0.41653 0.41655 0.43404 0.45323 0.45535 0.45748 0.45883 0.46191 0.46687 0.46963 0.49000 0.56688 0.82236 RFO step: Lambda=-9.42746626D-08. 1 2 0.00127527 0.00000078 0.00000088 0.00000075 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 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 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 2.37801 2.67037 2.67473 1.92625 2.79215 2.70138 2.66055 2.87475 2.58277 2.65537 2.82367 2.08310 2.67774 2.07110 2.67982 2.06941 2.68123 2.68124 2.67714 2.06902 2.07044 2.66918 2.07063 2.66919 2.07064 2.67136 2.07086 2.67136 2.07086 2.07061 1.95559 2.19452 2.13308 1.87974 2.31599 2.08745 1.85832 2.23768 2.18719 1.89676 2.25703 2.12940 2.18101 2.26780 1.83437 2.21466 2.04660 2.02193 2.07890 2.10881 2.09548 2.05263 2.12388 2.10667 2.10215 2.10206 2.07774 2.10256 2.09209 2.08854 2.11543 2.08084 2.08692 2.10178 2.08669 2.09460 2.10178 2.08672 2.09458 2.09916 2.08824 2.09576 2.09916 2.08824 2.09577 2.08671 2.09824 2.09823 0.00006 -3.14154 -3.14153 0.00006 -3.14147 -0.00013 0.00012 3.14146 -0.00011 3.14132 3.14152 -0.00024 0.00004 -3.14155 -3.14159 0.00001 3.14155 -0.00005 0.00000 3.14159 3.14147 0.00014 0.00004 -3.14129 3.14153 -0.00002 -0.00026 3.14138 3.14159 0.00000 -0.00002 3.14158 -1.59438 1.60107 1.54717 -1.54057 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -3.09678 0.06039 -0.00829 -3.13431 3.09687 -0.06035 0.00839 3.13435 0.00001 -3.14158 -3.14159 0.00000 0.00463 -3.13058 3.13058 -0.00463 -0.00482 3.13048 -3.13071 0.00458 -0.00094 -3.13853 3.13425 -0.00335 0.00103 3.13862 -3.13424 0.00336 0.00005 0.00010 -0.00006 0.00001 0.00003 -0.00004 0.00001 -0.00004 -0.00003 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 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 0.00006 0.00014 -0.00010 -0.00004 0.00005 0.00001 -0.00001 -0.00004 -0.00007 -0.00004 -0.00008 0.00000 -0.00005 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00002 -0.00006 -0.00005 -0.00004 0.00009 -0.00005 -0.00001 0.00006 -0.00003 -0.00005 0.00010 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00004 -0.00002 -0.00010 0.00010 -0.00013 0.00007 0.00007 0.00004 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00012 -0.00010 0.00014 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00016 0.00013 0.00016 0.00013 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00003 0.00019 -0.00016 0.00004 0.00005 -0.00013 0.00002 -0.00012 -0.00002 -0.00003 0.00014 0.00000 0.00008 0.00004 0.00007 0.00004 0.00004 0.00005 0.00003 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00005 0.00003 0.00005 0.00003 0.00003 0.00005 -0.00019 0.00014 -0.00001 0.00005 -0.00004 0.00006 -0.00023 0.00017 -0.00007 -0.00008 0.00015 0.00013 -0.00010 -0.00003 0.00003 0.00005 -0.00008 -0.00004 0.00002 0.00002 -0.00007 -0.00003 0.00010 0.00003 -0.00002 -0.00001 0.00005 0.00000 -0.00005 -0.00004 0.00008 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00005 -0.00013 -0.00004 -0.00012 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00013 0.00014 -0.00006 -0.00002 -0.00015 -0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00200 0.00194 0.00196 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00012 0.00003 -0.00001 0.00006 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00009 0.00004 -0.00010 -0.00001 -0.00017 -0.00007 -0.00017 0.00007 -0.00012 0.00012 0.00022 -0.00001 0.00013 -0.00011 0.00009 0.00033 -0.00026 0.00000 0.00011 -0.00012 0.00002 -0.00016 -0.00009 -0.00007 0.00007 0.00000 0.00003 0.00002 0.00004 0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00021 0.00019 0.00002 0.00007 -0.00009 0.00001 -0.00027 0.00026 -0.00012 -0.00008 0.00020 0.00009 -0.00016 0.00006 0.00004 0.00006 -0.00010 -0.00003 -0.00002 0.00005 -0.00009 -0.00008 0.00017 0.00003 -0.00002 -0.00001 0.00007 0.00002 -0.00009 -0.00005 0.00014 -0.00009 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00015 0.00005 -0.00015 0.00005 0.00002 -0.00009 0.00000 -0.00010 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00017 -0.00004 0.00028 0.00006 -0.00006 -0.00002 -0.00018 -0.00014 -0.00002 -0.00002 0.00001 0.00001 0.00215 0.00206 0.00212 0.00203 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00012 0.00004 0.00003 0.00008 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00006 0.00003 -0.00009 -0.00001 -0.00014 -0.00006 -0.00013 0.00005 -0.00010 0.00008 0.00019 0.00000 0.00011 -0.00008 2.37811 2.67070 2.67448 1.92625 2.79225 2.70126 2.66057 2.87458 2.58268 2.65530 2.82374 2.08310 2.67777 2.07112 2.67987 2.06942 2.68126 2.68127 2.67716 2.06904 2.07044 2.66920 2.07064 2.66922 2.07066 2.67138 2.07087 2.67138 2.07087 2.07062 1.95561 2.19430 2.13327 1.87977 2.31606 2.08736 1.85832 2.23741 2.18746 1.89664 2.25694 2.12960 2.18111 2.26764 1.83443 2.21470 2.04666 2.02182 2.07887 2.10879 2.09553 2.05254 2.12380 2.10684 2.10218 2.10204 2.07773 2.10263 2.09211 2.08844 2.11537 2.08098 2.08683 2.10179 2.08669 2.09460 2.10179 2.08673 2.09456 2.09916 2.08825 2.09576 2.09915 2.08825 2.09576 2.08671 2.09823 2.09823 0.00002 -3.14156 -3.14156 0.00004 3.14156 -0.00008 -0.00004 3.14150 -0.00010 3.14123 3.14152 -0.00034 0.00005 -3.14155 -3.14156 0.00002 3.14155 -0.00005 -0.00001 3.14157 -3.14154 0.00010 0.00031 -3.14123 3.14147 -0.00004 -0.00044 3.14123 3.14157 -0.00002 -0.00001 3.14159 -1.59223 1.60313 1.54929 -1.53854 0.00000 3.14159 -3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 -3.09674 0.06034 -0.00817 -3.13427 3.09690 -0.06027 0.00832 3.13434 0.00001 -3.14159 -3.14158 0.00001 0.00461 -3.13063 3.13064 -0.00460 -0.00491 3.13047 -3.13085 0.00452 -0.00107 -3.13848 3.13414 -0.00326 0.00122 3.13863 -3.13413 0.00328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.005565 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.550090e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 6 5 6 18 4 5 8 6 7 9 10 19 11 20 12 21 13 14 12 22 23 15 24 16 25 17 26 17 27 28 1.2584 1.4131 1.4154 1.0193 1.4775 1.4295 1.4079 1.5212 1.3667 1.4052 1.4942 1.1023 1.417 1.096 1.4181 1.0951 1.4188 1.4189 1.4167 1.0949 1.0956 1.4125 1.0957 1.4125 1.0957 1.4136 1.0959 1.4136 1.0959 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 6 4 4 5 3 3 6 2 2 3 1 1 2 4 4 10 3 3 11 5 5 12 7 7 13 8 8 12 9 9 11 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 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 6 18 18 5 8 8 6 7 7 3 9 9 2 4 4 10 19 19 11 20 20 12 21 21 13 14 14 12 22 22 11 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 112.047 125.7367 122.2164 107.7014 132.6964 119.6023 106.4738 128.2094 125.3168 108.6761 129.3181 122.0058 124.9628 129.9354 105.1018 126.8906 117.2615 115.8479 119.1121 120.8259 120.062 117.6072 121.6895 120.7033 120.4443 120.4392 119.0458 120.4675 119.8682 119.6643 121.205 119.2233 119.5716 120.4233 119.5588 120.0118 120.4234 119.5601 120.0104 120.2732 119.6473 120.0784 120.2729 119.6476 120.0786 119.5596 120.2201 120.22 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 18 18 5 5 18 18 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 2 2 3 3 4 4 19 19 3 3 20 20 5 5 21 21 7 7 14 14 7 7 13 13 8 8 22 22 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 9 3 9 1 4 1 4 6 7 6 7 2 9 2 9 11 20 11 20 1 2 1 2 10 19 10 19 12 21 12 21 13 14 13 14 12 22 12 22 11 23 11 23 15 24 15 24 16 25 16 25 9 23 9 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 0.0036 -179.9971 -179.9961 0.0032 180.0069 -0.0074 0.0066 179.9924 -0.0064 179.9841 179.9958 -0.0137 0.002 -179.9974 -179.9998 0.0008 179.9976 -0.0028 0.0 179.9996 -180.007 0.0083 0.0021 -179.9826 179.9961 -0.0012 -0.015 179.9877 179.9998 0.0 -0.001 179.9993 -91.3512 91.7344 88.6461 -88.2683 -0.0006 179.9997 -180.0002 0.0001 0.0004 -179.9997 180.0001 0.0 -177.4321 3.4602 -0.4752 -179.5828 177.4376 -3.4578 0.4804 179.5851 0.0004 -179.9995 -179.9999 0.0002 0.2654 -179.3689 179.369 -0.2654 -0.276 179.363 -179.3766 0.2625 -0.0537 -179.8245 179.5791 -0.1918 0.059 179.8298 -179.5785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,9,7,10,3,4,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s2s4;s4;s3;s5;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310448 0.000000 3.575087 2.321791 0.000000 2.486534 2.357540 1.472168 0.000000 3.484890 1.419531 1.437284 2.359416 0.000000 1.204502 1.435612 2.387141 1.513695 2.348000 0.000000 3.114967 3.652592 2.521828 1.337035 3.658833 2.543496 0.000000 4.927526 3.623480 1.383784 2.609328 2.438632 3.756301 3.215024 0.000000 4.788555 2.538015 2.470619 3.684944 1.388333 3.703420 4.928760 2.855685 0.000000 3.078947 4.456888 3.893041 2.498667 4.832424 3.083179 1.475441 4.689160 6.180407 0.000000 5.917466 4.172442 2.402379 3.834246 2.770783 4.713246 4.599423 1.408663 2.444156 6.067023 0.000000 5.857360 3.756457 2.792016 4.239708 2.385898 4.688590 5.285291 2.440128 1.406650 6.684137 1.394615 0.000000 3.531789 5.105192 4.728357 3.374579 5.581612 3.744976 2.491301 5.523498 6.919425 1.402797 6.872986 7.461119 0.000000 3.532484 5.105731 4.728777 3.375061 5.582052 3.746151 2.491278 5.523713 6.919730 1.402801 6.873147 7.461329 2.432598 0.000000 4.294819 6.200569 6.060362 4.652337 6.836430 4.800694 3.771298 6.892632 8.198759 2.421099 8.249574 8.810179 1.397471 2.801008 0.000000 4.295380 6.201003 6.060685 4.652681 6.836783 4.801600 3.771281 6.892801 8.199010 2.421101 8.249705 8.810351 2.801009 1.397469 2.422399 0.000000 4.632192 6.683565 6.628300 5.175977 7.386240 5.252106 4.270961 7.484991 8.770530 2.795880 8.859173 9.413964 2.424197 2.424196 1.398692 1.398694 0.000000 2.654984 1.007919 3.288698 3.334260 2.156775 2.175053 4.594247 4.532173 2.880869 5.257498 4.903295 4.246179 5.820741 5.821127 6.808282 6.808602 7.254220 0.000000 4.201943 4.462114 2.802157 2.116899 4.157924 3.531019 1.097119 2.996463 5.268373 2.169720 4.397596 5.336486 3.054980 3.054500 4.304597 4.304259 4.809659 5.448835 0.000000 5.408894 4.478986 2.157256 2.935225 3.436962 4.321748 3.069551 1.088131 3.943703 4.501983 2.170499 3.422821 5.326490 5.326588 6.672905 6.672983 7.253744 5.440376 2.490426 0.000000 5.174271 2.867007 3.462846 4.524500 2.167065 4.230896 5.824330 3.940567 1.084908 6.979126 3.426900 2.173137 7.670839 7.671137 8.893588 8.893837 9.447773 2.823584 6.261395 5.028543 0.000000 6.946842 5.259393 3.385442 4.749176 3.858873 5.746360 5.339366 2.159323 3.424420 6.813755 1.088158 2.153540 7.609395 7.609459 8.989203 8.989255 9.605978 5.986936 4.945567 2.486642 4.318322 0.000000 6.859041 4.672913 3.882614 5.328803 3.374674 5.713600 6.369995 3.423791 2.155742 7.774227 2.154305 1.090709 8.539052 8.539207 9.891376 9.891505 10.503896 5.020208 6.380478 4.316246 2.489398 2.475608 0.000000 3.781673 5.038676 4.579174 3.405995 5.409044 3.831154 2.705715 5.303324 6.671618 2.164460 6.584797 7.163327 1.088202 3.418678 2.160177 3.889152 3.410882 5.757249 3.164775 5.132637 7.422337 7.296206 8.209596 0.000000 3.782843 5.039659 4.579948 3.406849 5.409860 3.833207 2.705677 5.303721 6.672189 2.164464 6.585098 7.163721 3.418677 1.088200 3.889150 2.160171 3.410879 5.757958 3.163947 5.132814 7.422896 7.296324 8.209888 4.317679 0.000000 4.996214 6.888985 6.822503 5.464446 7.550287 5.545977 4.645727 7.639826 8.885359 3.408054 8.966430 9.506954 2.156628 3.889903 1.088914 3.409121 2.159727 7.442000 5.134763 7.421164 9.548094 9.693916 10.571535 2.485747 4.978019 0.000000 4.997079 6.889687 6.823016 5.464971 7.550860 5.547378 4.645705 7.640101 8.885775 3.408058 8.966648 9.507243 3.889904 2.156628 3.409119 1.088914 2.159726 7.442528 5.134260 7.421290 9.548515 9.694005 10.571754 4.978021 2.485744 4.308277 0.000000 5.507258 7.650810 7.704403 6.245822 8.421195 6.231783 5.359247 8.573273 9.808551 3.884185 9.946486 10.485516 3.409610 3.409609 2.159473 2.159475 1.088307 8.157913 5.876896 8.333158 10.452341 10.693483 11.574505 4.308853 4.308850 2.487182 2.487181 0.000000 1.3689279 0.2474008 0.2263218 -9.92667 -9.91744 -9.91407 -9.91250 -9.91160 -9.91091 -9.90430 -9.90051 -9.90049 -9.89984 -9.89978 -9.89861 -0.98620 -0.87972 -0.78864 -0.77988 -0.74898 -0.70065 -0.67924 -0.67618 -0.65780 -0.62060 -0.56420 -0.54617 -0.54454 -0.53910 -0.50383 -0.48976 -0.46697 -0.45000 -0.41844 -0.41187 -0.40929 -0.40368 -0.39886 -0.39683 -0.39208 -0.37374 -0.37053 -0.35037 -0.33935 -0.32963 -0.32218 -0.31474 -0.30449 -0.29797 -0.28403 -0.27481 -0.22797 -0.22483 -0.22276 -0.20894 -0.19146 -0.09544 -0.03867 -0.03209 -0.03175 -0.01558 0.05710 0.06598 0.08476 0.08958 0.10728 0.11715 0.11981 0.12411 0.13708 0.13773 0.14523 0.14847 0.14865 0.16061 0.16764 0.18214 0.18851 0.20578 0.21072 0.21108 0.21440 0.23264 0.24527 0.24918 0.25271 0.26450 0.27419 0.28531 0.28615 0.29010 0.29978 0.30043 0.31276 0.32355 0.32975 0.33001 0.33985 0.35281 0.36256 0.36710 0.37306 0.37489 0.38317 0.38527 0.38749 0.39428 0.39459 0.40248 0.41564 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85921 0.97227 0.84030 1.17575 1.22419 1.01424 0.27731 0.32563 0.35215 1.15915 0.83108 0.82257 0.75241 0.96512 0.98270 1.16908 0.13129 0.18542 0.48849 1.17426 0.81381 0.74900 0.45687 0.90034 0.92564 0.81704 -0.11310 -0.14582 0.23082 1.17433 0.81381 0.75510 0.39093 0.92941 0.89648 0.79853 -0.14490 -0.07641 0.23236 1.17436 0.81390 0.76376 0.31488 0.92816 0.85622 0.79846 -0.12067 -0.01100 0.20146 1.17450 0.81382 0.79111 0.21320 0.84036 0.91674 0.75089 0.10510 0.19071 0.15661 1.17436 0.81385 0.75020 0.61372 0.93637 0.95409 0.72402 0.05548 0.18125 0.22671 1.17433 0.81401 0.75124 0.54266 0.93042 0.94287 0.76194 0.09863 0.13990 0.23350 1.17428 0.81414 0.74528 0.52216 0.91267 0.93970 0.80326 0.05489 0.14793 0.25702 1.17432 0.81389 0.75660 0.41349 0.89688 0.79093 0.93150 -0.10750 0.15582 -0.18212 1.17435 0.81414 0.75102 0.51632 0.91481 0.93538 0.77973 0.02683 0.10247 0.25225 1.17440 0.81413 0.75723 0.51765 0.94502 0.91540 0.75328 0.13028 -0.04452 0.23982 1.17437 0.81401 0.75322 0.53622 0.91917 0.77613 0.93125 0.07662 0.23101 0.17519 1.17437 0.81401 0.75322 0.53624 0.91915 0.77615 0.93125 0.07658 0.23105 0.17513 1.17439 0.81412 0.75674 0.50642 0.91765 0.76342 0.93892 0.02443 0.23035 0.09270 1.17439 0.81412 0.75674 0.50642 0.91765 0.76342 0.93893 0.02448 0.23030 0.09270 1.17439 0.81415 0.75542 0.52153 0.93581 0.76829 0.91692 0.14962 0.23827 -0.03036 0.49338 0.19076 0.51435 0.24143 0.51960 0.24278 0.51845 0.23960 0.51893 0.25086 0.51807 0.25285 0.51905 0.23807 0.51905 0.23808 0.51936 0.25163 0.51936 0.25163 0.51952 0.24995 1.9791 -1.2282 -0.0001 2.3292 -83.2934 -94.0141 -95.8214 5.8069 -0.0041 0.0013 7.7495 -2.9711 -4.7784 5.8069 -0.0041 0.0013 6.1342 2.5206 0.0126 50.2053 20.5793 -0.0224 -31.1101 2.2733 -0.0048 -0.0333 -4714.8910 -732.0809 -327.8808 -62.8977 -0.0396 31.9872 -0.0551 0.0194 0.0331 -1009.3569 -948.0062 -210.5739 0.0116 -0.0277 1.8961 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,9,7,10,3,4,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s2s4;s4;s3;s5;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372397 0.000000 3.636562 2.309557 0.000000 2.521002 2.332281 1.477541 0.000000 3.548682 1.413099 1.429509 2.347562 0.000000 1.258391 1.415407 2.402524 1.521250 2.345587 0.000000 3.122772 3.652686 2.559158 1.366744 3.679281 2.566341 0.000000 5.011161 3.634759 1.407901 2.643213 2.452354 3.797139 3.277874 0.000000 4.866000 2.547080 2.479355 3.693018 1.405160 3.713615 4.971144 2.869906 0.000000 3.092539 4.493240 3.955785 2.559794 4.882722 3.143482 1.494224 4.771471 6.249818 0.000000 6.016213 4.199166 2.435424 3.873745 2.803449 4.759718 4.669842 1.417002 2.469763 6.158091 0.000000 5.951882 3.777547 2.820316 4.271372 2.415018 4.721595 5.352892 2.459801 1.418102 6.775258 1.416681 0.000000 3.568787 5.173340 4.814385 3.457876 5.659585 3.834293 2.528699 5.625334 7.015554 1.418847 6.984959 7.576148 0.000000 3.575257 5.178220 4.816255 3.460389 5.662972 3.839453 2.528637 5.625592 7.018674 1.418850 6.985547 7.578022 2.445618 0.000000 4.361369 6.302856 6.166822 4.757609 6.940467 4.921950 3.825835 7.010479 8.319763 2.457208 8.378380 8.945813 1.412471 2.823073 0.000000 4.366587 6.306806 6.168269 4.759417 6.943194 4.925916 3.825802 7.010693 8.322361 2.457217 8.378874 8.947385 2.823079 1.412477 2.443013 0.000000 4.715362 6.804779 6.748458 5.295679 7.506153 5.391307 4.337018 7.614827 8.907235 2.843602 9.000344 9.563657 2.450831 2.450830 1.413622 1.413621 0.000000 2.685259 1.019325 3.292670 3.313736 2.172198 2.140263 4.592595 4.561435 2.910401 5.282326 4.951600 4.287467 5.875337 5.880898 6.896324 6.900995 7.361092 0.000000 4.210607 4.431817 2.791464 2.112659 4.136867 3.535843 1.102330 3.006364 5.266776 2.209994 4.416793 5.356908 3.111170 3.108530 4.378410 4.376570 4.895198 5.424454 0.000000 5.487179 4.492330 2.182829 2.974978 3.453883 4.368098 3.134558 1.095978 3.965844 4.581643 2.182882 3.451511 5.421715 5.420539 6.780338 6.779424 7.371377 5.470443 2.509151 0.000000 5.247196 2.880327 3.477631 4.533432 2.188691 4.235303 5.867176 3.964977 1.095085 7.048220 3.462287 2.189991 7.767396 7.771215 9.016830 9.020076 9.587556 2.853290 6.264742 5.060897 0.000000 7.053388 5.292983 3.428995 4.801854 3.898240 5.803058 5.424511 2.179888 3.455139 6.916963 1.094879 2.177399 7.731441 7.731224 9.125495 9.125325 9.753499 6.041863 4.984234 2.511275 4.358233 0.000000 6.957738 4.700424 3.915884 5.364997 3.409934 5.749096 6.443301 3.447851 2.174513 7.870430 2.177016 1.095629 8.659187 8.661048 10.031990 10.033580 10.658571 5.068682 6.408081 4.349755 2.512188 2.499260 0.000000 3.809496 5.093786 4.657292 3.476420 5.477845 3.903471 2.737919 5.399823 6.759353 2.178909 6.691913 7.271834 1.095731 3.438711 2.178059 3.918771 3.442843 5.800432 3.213379 5.224519 7.509914 7.414772 8.323643 0.000000 3.820300 5.102627 4.660756 3.480894 5.484096 3.912512 2.737841 5.400323 6.765140 2.178932 6.693027 7.275331 3.438726 1.095737 3.918772 2.178055 3.442840 5.810478 3.208848 5.222365 7.516966 7.414388 8.327109 4.344158 0.000000 5.067074 6.995864 6.929156 5.569024 7.656574 5.668640 4.701142 7.756860 9.008298 3.446643 9.094744 9.643083 2.174233 3.918897 1.095850 3.438027 2.179909 7.535653 5.208978 7.527241 9.674071 9.829082 10.712728 2.502613 5.014578 0.000000 5.075057 7.002189 6.931444 5.571768 7.660968 5.674760 4.701093 7.757202 9.012562 3.446653 9.095549 9.645673 3.918904 2.174241 3.438029 1.095851 2.179910 7.543249 5.206226 7.525774 9.679448 9.828798 10.715373 5.014577 2.502602 4.346743 0.000000 5.603839 7.787942 7.833697 6.374298 8.553279 6.383558 5.432699 8.710531 9.957336 3.939313 10.095621 10.645138 3.444087 3.444087 2.181320 2.181317 1.095719 8.281705 5.970072 8.456588 10.605547 10.847743 11.739232 4.348262 4.348256 2.514348 2.514348 0.000000 1.3508988 0.2397103 0.2196398 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6926 LenP2D= 23276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.951337358197 -707.037709030320 -0.086371672124 -707.103453355602 -0.065744325282 -706.716003048176 0.387450307426 -707.201024399796 -0.485021351620 -707.229119727236 -0.028095327440 -707.232353523443 -0.003233796207 -707.232645366145 -0.000291842702 -707.232669103264 -0.000023737119 -707.232672592865 -0.000003489601 -707.232570863141 0.000101729724 -707.232571097321 -0.000000234180 -707.232571093686 0.000000003635 -707.232571209494 -0.000000115808 -707.232571213798 -0.000000004304 -707.232571213998 -0.000000000200 -707.232571214132 -0.000000000134 -707.232571214146 -0.000000000014 -707.232571214 18 7.043971522629e+02 -3.753058516439e+03 1.287874651691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.78644990e-01 -4.83196657e-01 -1.98351399e-05 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.069521937 0.041389920 0.000040533 0.004090879 -0.029807023 0.000101046 -0.003993693 0.018068295 -0.000029711 0.028324220 0.013234697 0.000129285 -0.018159028 0.002465876 -0.000005856 0.063005837 -0.021889806 -0.000235181 -0.017862551 -0.016194250 0.000000467 0.003555309 -0.009658266 0.000005854 0.002947237 0.003568371 0.000006334 0.006188876 -0.000277617 0.000005163 0.000169552 -0.014348730 0.000002056 0.012571777 0.004844220 -0.000009142 0.000664610 -0.000880410 0.005128101 0.000665216 -0.000896876 -0.005125054 -0.004928681 0.001023101 0.008699708 -0.004931992 0.001016223 -0.008699470 -0.010121479 0.002307053 0.000000480 -0.001830902 0.010213189 0.000002672 0.005312417 -0.001989853 -0.000020037 -0.002271450 -0.004781557 0.000003969 0.003485586 0.005875377 -0.000002021 0.003089311 -0.003777347 0.000002283 0.003529942 -0.000531196 0.000000543 0.002885655 -0.000670505 0.003900607 0.002885716 -0.000673474 -0.003902286 -0.002362273 0.000636457 0.004099426 -0.002362475 0.000633315 -0.004099668 -0.005025678 0.001100816 -0.000000101 0.069521937 0.013551813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.242085720260 -707.242214957836 -0.000129237576 -707.242165891897 0.000049065939 -707.242220459694 -0.000054567797 -707.242222589286 -0.000002129591 -707.242222750845 -0.000000161559 -707.242222762658 -0.000000011813 -707.242222762915 -0.000000000257 -707.242222763001 -0.000000000086 -707.242222762992 0.000000000009 -707.242222763 10 7.036274685852e+02 -3.728668772810e+03 1.276135997288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745081 -14.042968 -10.009610 -9.959907 -9.933847 -9.932623 -9.923408 -9.919595 -9.919587 -9.918892 -9.918483 -9.911818 -9.903930 -9.903904 -9.903249 -9.903188 -9.902412 -0.956941 -0.884576 -0.781757 -0.776254 -0.743285 -0.696992 -0.680769 -0.670940 -0.657296 -0.619898 -0.567315 -0.544732 -0.542423 -0.540027 -0.502641 -0.490269 -0.462480 -0.450930 -0.417132 -0.413179 -0.405025 -0.400979 -0.395874 -0.394216 -0.391331 -0.369924 -0.368644 -0.347884 -0.332618 -0.332181 -0.319996 -0.314109 -0.302562 -0.299713 -0.283930 -0.271018 -0.225381 -0.223316 -0.221850 -0.204795 -0.194937 -0.100868 -0.046453 -0.034939 -0.033916 -0.020542 0.048247 0.061432 0.081984 0.085504 0.104961 0.110884 0.112314 0.120404 0.129175 0.134972 0.143811 0.145449 0.146219 0.159401 0.161631 0.174964 0.183679 0.195862 0.205645 0.209871 0.210961 0.229802 0.239938 0.247234 0.248801 0.258722 0.272446 0.286027 0.286240 0.289969 0.299393 0.300892 0.307687 0.319326 0.323034 0.329523 0.339055 0.350827 0.356997 0.360609 0.367519 0.369475 0.378273 0.381535 0.385507 0.386450 0.391468 0.395665 0.406535 0.416549 0.419564 0.425458 0.431346 0.435530 0.442043 0.446245 0.451747 0.474317 0.484174 0.486834 0.497901 0.512126 0.513575 0.532008 0.537239 0.574538 0.588480 0.598816 0.606125 0.616957 0.618813 0.631892 0.638679 0.652635 0.669798 0.687416 0.718303 0.728957 0.739024 0.801264 0.802440 0.805715 0.828629 0.857961 0.878568 0.900166 0.914357 0.921898 0.923373 0.951512 0.966438 0.968180 0.994444 1.016067 1.038783 1.065424 1.070307 1.093688 1.112302 1.137727 1.153116 1.157818 1.192235 1.199799 1.252366 1.268927 1.311784 1.369236 1.442611 1.452077 1.499223 1.760004 22.251221 22.389400 22.482462 22.542389 22.549127 22.554912 22.565486 22.592516 22.645060 22.666555 22.671971 22.688445 22.738137 22.777907 22.782653 31.503341 41.577955 29.116969 22.044128 15.956185 15.954222 15.952797 15.954655 15.952139 15.954961 15.954837 15.955194 15.956523 15.956104 15.953979 15.955962 15.955815 15.956211 15.956345 2.439035 2.051023 1.562085 1.534686 1.581248 1.597662 1.709113 1.608605 1.724578 1.539866 1.607112 1.607971 1.451387 1.569256 1.377093 1.329180 1.147102 1.338906 1.412409 1.510723 1.225547 1.276523 1.294348 1.373307 1.421426 1.186570 1.660028 1.926127 1.467167 1.243824 1.261538 1.141193 1.324582 1.487584 1.332551 1.419740 1.535638 1.242045 1.139953 2.038545 1.629430 1.599423 1.563249 1.428415 1.372699 1.644111 2.019988 1.382978 1.205475 1.379192 1.253681 1.835656 1.462985 1.177429 1.349467 1.126874 1.161264 1.360257 1.156616 1.322320 1.579520 1.562005 1.146633 1.697576 1.728242 1.126576 0.834886 1.634970 1.443271 1.345899 1.171803 1.414568 1.239115 1.816201 1.276561 1.448424 1.232623 1.834035 1.537230 1.737633 1.405572 1.360204 1.282265 1.356780 1.641938 2.071612 2.033074 1.791349 1.663277 2.145658 1.405211 1.989576 1.482861 1.916215 1.785723 2.276086 1.775884 2.360109 1.554466 2.288975 2.365795 2.048568 2.119996 1.591804 2.362997 1.591652 1.964617 1.889347 1.679206 1.840519 2.218712 2.055863 1.969436 1.984608 2.508622 2.502350 3.046821 2.104741 2.806186 2.504374 1.863989 2.808681 2.858066 2.904736 2.275591 2.648352 2.469320 2.413844 2.983703 2.650913 2.661613 2.888189 2.892313 2.972761 2.861964 2.893183 2.907609 2.933924 2.957060 2.911959 3.069963 3.030985 2.812285 2.849667 2.684101 2.738153 2.579809 2.526084 2.875189 2.829489 2.706519 2.750081 2.659838 2.793020 3.207945 3.495554 3.016908 5.196380 57.411516 57.406125 57.408844 57.408645 57.398415 57.406443 57.408508 57.398261 57.397176 57.398812 57.395113 57.394662 57.398264 57.382670 57.381579 80.073218 105.841161 7.036274685852D+02 PT1229.800S 2018-03-23T18:41:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.173475 -0.487316 0.191141 0.230370 0.280463 0.046953 -0.430066 -0.389506 -0.371334 0.356187 -0.267306 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74508 -14.04297 -10.00961 -9.95991 -9.93385 -9.93262 -9.92341 -9.91960 -9.91959 -9.91889 -9.91848 -9.91182 -9.90393 -9.90390 -9.90325 -9.90319 -9.90241 -0.95694 -0.88458 -0.78176 -0.77625 -0.74328 -0.69699 -0.68077 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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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85913 0.97631 0.86291 1.13262 1.22132 1.01655 0.28902 0.35287 0.36938 1.15914 0.83109 0.82343 0.74774 0.96797 0.98735 1.16526 0.11339 0.18837 0.47830 1.17427 0.81384 0.74788 0.46975 0.89715 0.92091 0.81528 -0.12044 -0.14091 0.23148 1.17438 0.81384 0.75402 0.42423 0.91938 0.88998 0.79058 -0.14897 -0.07967 0.23834 1.17436 0.81392 0.76325 0.31964 0.92444 0.85526 0.80308 -0.12535 -0.01595 0.20299 1.17455 0.81388 0.78778 0.25009 0.83379 0.90563 0.74327 0.10119 0.19505 0.16917 1.17441 0.81389 0.75069 0.62761 0.92440 0.94583 0.71434 0.04831 0.17850 0.23422 1.17437 0.81404 0.75096 0.55544 0.92277 0.93377 0.75772 0.09361 0.13719 0.23699 1.17432 0.81416 0.74520 0.53557 0.90323 0.93425 0.79746 0.05453 0.14199 0.25854 1.17437 0.81394 0.75562 0.43405 0.88540 0.78673 0.92348 -0.10748 0.15960 -0.18080 1.17439 0.81416 0.75145 0.52861 0.90920 0.92790 0.77334 0.02517 0.10227 0.25488 1.17443 0.81416 0.75718 0.53037 0.94003 0.90615 0.74869 0.12758 -0.04009 0.24350 1.17440 0.81404 0.75318 0.55086 0.91220 0.76986 0.92457 0.07128 0.23676 0.16897 1.17440 0.81404 0.75315 0.55092 0.91211 0.77002 0.92456 0.07104 0.23707 0.16894 1.17442 0.81415 0.75643 0.51702 0.91049 0.75964 0.93245 0.02435 0.23649 0.08991 1.17442 0.81415 0.75643 0.51705 0.91050 0.75964 0.93245 0.02463 0.23631 0.08983 1.17442 0.81417 0.75524 0.53427 0.93093 0.76226 0.90916 0.14567 0.24207 -0.02750 0.48783 0.18943 0.51254 0.25412 0.51586 0.25042 0.51390 0.24940 0.51543 0.25616 0.51543 0.25689 0.51570 0.24853 0.51570 0.24857 0.51603 0.25922 0.51603 0.25922 0.51603 0.25708 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.212634 -0.462050 0.190787 0.223897 0.284346 0.025602 -0.412192 -0.376860 -0.359249 0.355092 -0.261369 -0.202013 -0.376120 -0.376254 -0.215360 -0.215393 -0.240699 0.322734 0.233345 0.233715 0.236703 0.228402 0.227677 0.235770 0.235733 0.224751 0.224748 0.226894 0.00000 9.62807176e-01 -5.33795445e-01 -1.33446413e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4472 -1.3568 -0.0003 2.7982 -81.7491 -94.5895 -96.2297 6.1026 0.0078 0.0290 9.1070 -3.7334 -5.3736 6.1026 0.0078 0.0290 9.6116 0.5868 -0.0024 53.8929 19.4372 -0.0218 -32.3169 1.9466 -0.0183 -0.0428 -4823.6579 -745.8898 -332.2266 -65.1637 0.0139 33.8267 -0.5001 -0.1426 -0.4223 -1039.4077 -978.4327 -214.2819 0.2226 -0.0202 3.7345 0 -707.2422228 8.091E-9 3.855E-5 6.7708216,-2.775682,-3.9951396,4.5371281,0.0057931,0.0215566 C01 [X(C15H11N1O1)] 0.9628072 -0.5337954 -0.0001334 @ -0.000053213 0.000007868 0.000009915 -0.000174940 0.000043540 0.000008073 0.000007106 0.000024663 -0.000001589 -0.000103024 0.000085832 0.000036406 0.000110969 -0.000141278 -0.000001547 0.000135810 -0.000020168 -0.000028953 0.000100420 -0.000011030 -0.000010104 -0.000002060 -0.000004230 0.000000982 -0.000023543 0.000039511 0.000001159 -0.000015561 -0.000011735 0.000013467 0.000004189 0.000011473 -0.000000374 0.000018780 -0.000005785 -0.000000488 0.000003196 0.000020133 0.000005831 0.000001699 -0.000016619 -0.000004839 -0.000001378 0.000001237 0.000010834 -0.000004277 0.000004892 -0.000011551 -0.000010562 -0.000015673 -0.000000293 0.000027833 0.000001313 0.000000384 -0.000010636 -0.000002718 -0.000024317 -0.000005000 -0.000005265 0.000000266 -0.000011228 0.000015965 0.000000193 0.000010064 0.000000848 0.000000009 0.000004096 -0.000008977 0.000000012 0.000003176 -0.000003761 0.000004303 0.000002236 -0.000004860 -0.000007452 -0.000004017 -0.000002955 0.000004627 -0.000003790 -0.000001538 -0.000004832 -0.000006345 -0.000000681 -0.000000120 210.1665999999999 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,9,7,10,3,4,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s2s4;s4;s3;s5;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000281323 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,9,7,10,3,4,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s2s4;s4;s3;s5;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-424.inp" -scrdir="/scratch/" chk=000281323-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281323 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000176 0.000039 0.011177 0.002505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.691956e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.6630875101 192 452 192 58 58 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 28 28 28 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,9,7,10,3,4,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s2s4;s4;s3;s5;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372396 0.000000 3.636562 2.309556 0.000000 2.521001 2.332281 1.477540 0.000000 3.548682 1.413100 1.429509 2.347562 0.000000 1.258390 1.415407 2.402523 1.521250 2.345587 0.000000 3.122772 3.652687 2.559158 1.366745 3.679281 2.566341 0.000000 5.011160 3.634760 1.407902 2.643213 2.452354 3.797139 3.277873 0.000000 4.866000 2.547080 2.479355 3.693017 1.405160 3.713615 4.971144 2.869906 0.000000 3.092539 4.493240 3.955784 2.559794 4.882721 3.143482 1.494224 4.771470 6.249818 0.000000 6.016213 4.199166 2.435425 3.873745 2.803449 4.759718 4.669842 1.417002 2.469762 6.158091 0.000000 5.951882 3.777547 2.820317 4.271372 2.415018 4.721595 5.352893 2.459802 1.418101 6.775258 1.416681 0.000000 3.568787 5.173341 4.814384 3.457876 5.659585 3.834294 2.528700 5.625334 7.015554 1.418847 6.984960 7.576149 0.000000 3.575256 5.178220 4.816255 3.460390 5.662972 3.839453 2.528638 5.625592 7.018674 1.418850 6.985548 7.578023 2.445618 0.000000 4.361369 6.302856 6.166821 4.757609 6.940467 4.921950 3.825835 7.010479 8.319763 2.457209 8.378381 8.945813 1.412471 2.823073 0.000000 4.366587 6.306806 6.168268 4.759417 6.943194 4.925916 3.825802 7.010692 8.322361 2.457217 8.378873 8.947385 2.823079 1.412476 2.443013 0.000000 4.715362 6.804779 6.748457 5.295679 7.506153 5.391307 4.337019 7.614827 8.907235 2.843603 9.000345 9.563657 2.450831 2.450830 1.413622 1.413621 0.000000 2.685258 1.019325 3.292669 3.313736 2.172199 2.140262 4.592595 4.561435 2.910401 5.282326 4.951600 4.287467 5.875337 5.880897 6.896324 6.900994 7.361091 0.000000 4.210606 4.431817 2.791464 2.112659 4.136867 3.535843 1.102329 3.006364 5.266776 2.209994 4.416793 5.356909 3.111170 3.108530 4.378410 4.376569 4.895198 5.424454 0.000000 5.487178 4.492330 2.182829 2.974979 3.453882 4.368098 3.134558 1.095977 3.965844 4.581642 2.182883 3.451511 5.421715 5.420539 6.780338 6.779423 7.371377 5.470443 2.509151 0.000000 5.247195 2.880327 3.477630 4.533431 2.188691 4.235303 5.867176 3.964978 1.095085 7.048219 3.462287 2.189991 7.767396 7.771215 9.016829 9.020075 9.587555 2.853290 6.264742 5.060897 0.000000 7.053388 5.292984 3.428996 4.801855 3.898240 5.803058 5.424511 2.179889 3.455140 6.916963 1.094879 2.177400 7.731442 7.731225 9.125496 9.125325 9.753499 6.041864 4.984234 2.511275 4.358233 0.000000 6.957738 4.700423 3.915884 5.364996 3.409934 5.749095 6.443300 3.447851 2.174513 7.870429 2.177016 1.095628 8.659187 8.661048 10.031990 10.033579 10.658570 5.068682 6.408080 4.349755 2.512188 2.499260 0.000000 3.809495 5.093786 4.657292 3.476420 5.477845 3.903471 2.737920 5.399823 6.759354 2.178909 6.691914 7.271835 1.095731 3.438711 2.178059 3.918770 3.442843 5.800432 3.213379 5.224520 7.509913 7.414773 8.323642 0.000000 3.820300 5.102628 4.660756 3.480894 5.484096 3.912512 2.737841 5.400323 6.765140 2.178932 6.693027 7.275331 3.438726 1.095738 3.918772 2.178055 3.442840 5.810477 3.208848 5.222366 7.516965 7.414389 8.327108 4.344159 0.000000 5.067074 6.995864 6.929156 5.569024 7.656575 5.668640 4.701143 7.756860 9.008298 3.446644 9.094745 9.643083 2.174233 3.918897 1.095851 3.438027 2.179909 7.535653 5.208978 7.527242 9.674071 9.829083 10.712728 2.502613 5.014578 0.000000 5.075057 7.002189 6.931444 5.571768 7.660968 5.674760 4.701093 7.757202 9.012562 3.446653 9.095549 9.645673 3.918904 2.174241 3.438029 1.095851 2.179910 7.543249 5.206226 7.525774 9.679447 9.828799 10.715372 5.014576 2.502603 4.346743 0.000000 5.603840 7.787943 7.833697 6.374299 8.553280 6.383559 5.432700 8.710531 9.957337 3.939314 10.095621 10.645139 3.444087 3.444087 2.181320 2.181318 1.095719 8.281705 5.970072 8.456589 10.605547 10.847744 11.739232 4.348262 4.348257 2.514348 2.514348 0.000000 C15H11NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,9,7,10,3,4,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s2s4;s4;s3;s5;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3508989 0.2397103 0.2196398 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= 7750 NPrTT= 40293 LenC2= 6926 LenP2D= 23276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.972552314222 -707.046823573762 -0.074271259540 -707.097895630508 -0.051072056746 -706.753404317754 0.344491312753 -707.218942452245 -0.465538134491 -707.235535667286 -0.016593215041 -707.241720609145 -0.006184941859 -707.242284556823 -0.000563947678 -707.242304098563 -0.000019541739 -707.242307192417 -0.000003093855 -707.242220960857 0.000086231561 -707.242221127035 -0.000000166178 -707.242221150167 -0.000000023132 -707.242221281212 -0.000000131045 -707.242221314584 -0.000000033372 -707.242221315300 -0.000000000716 -707.242221315381 -0.000000000081 -707.242221315389 -0.000000000008 -707.242221315 18 7.036274789768e+02 -3.728668783711e+03 1.276135995909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.93D-15 1.15D-09 XBig12= 6.55D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.93D-15 1.15D-09 XBig12= 1.22D+02 2.10D+00. 84 vectors produced by pass 2 Test12= 8.93D-15 1.15D-09 XBig12= 6.52D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 8.93D-15 1.15D-09 XBig12= 4.28D-04 2.17D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.15D-09 XBig12= 1.41D-07 3.94D-05. 13 vectors produced by pass 5 Test12= 8.93D-15 1.15D-09 XBig12= 1.42D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.15D-09 XBig12= 2.05D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.497 -11.421 138.613 0.042 0.070 107.883 506.778 -23.034 300.748 0.098 0.181 207.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489S 2018-03-23T18:47:39.000+01:00 -18.74508 -14.04297 -10.00961 -9.95991 -9.93385 -9.93262 -9.92341 -9.91960 -9.91959 -9.91889 -9.91848 -9.91182 -9.90393 -9.90390 -9.90325 -9.90319 -9.90241 -0.95694 -0.88458 -0.78176 -0.77625 -0.74328 -0.69699 -0.68077 -0.67094 -0.65730 -0.61990 -0.56732 -0.54473 -0.54242 -0.54003 -0.50264 -0.49027 -0.46248 -0.45093 -0.41713 -0.41318 -0.40502 -0.40098 -0.39587 -0.39422 -0.39133 -0.36992 -0.36864 -0.34788 -0.33262 -0.33218 -0.32000 -0.31411 -0.30256 -0.29971 -0.28393 -0.27102 -0.22538 -0.22332 -0.22185 -0.20480 -0.19494 -0.10087 -0.04645 -0.03494 -0.03392 -0.02054 0.04825 0.06143 0.08198 0.08550 0.10496 0.11088 0.11231 0.12040 0.12917 0.13497 0.14381 0.14545 0.14622 0.15940 0.16163 0.17496 0.18368 0.19586 0.20565 0.20987 0.21096 0.22980 0.23994 0.24723 0.24880 0.25872 0.27245 0.28603 0.28624 0.28997 0.29939 0.30089 0.30769 0.31933 0.32303 0.32952 0.33905 0.35083 0.35700 0.36061 0.36752 0.36947 0.37827 0.38154 0.38551 0.38645 0.39147 0.39567 0.40654 0.41655 0.41956 0.42546 0.43135 0.43553 0.44204 0.44624 0.45175 0.47432 0.48417 0.48683 0.49790 0.51213 0.51358 0.53201 0.53724 0.57454 0.58848 0.59882 0.60613 0.61696 0.61881 0.63189 0.63868 0.65263 0.66980 0.68742 0.71830 0.72896 0.73902 0.80126 0.80244 0.80572 0.82863 0.85796 0.87857 0.90017 0.91436 0.92190 0.92337 0.95151 0.96644 0.96818 0.99444 1.01607 1.03878 1.06542 1.07031 1.09369 1.11230 1.13773 1.15312 1.15782 1.19223 1.19980 1.25237 1.26893 1.31178 1.36924 1.44261 1.45208 1.49922 1.76000 22.25122 22.38940 22.48246 22.54239 22.54913 22.55491 22.56549 22.59252 22.64506 22.66655 22.67197 22.68844 22.73814 22.77791 22.78265 31.50334 41.57795 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.212635 -0.462050 0.190791 0.223896 0.284347 0.025602 -0.412195 -0.376865 -0.359251 0.355107 -0.261368 -0.202013 -0.376131 -0.376256 -0.215359 -0.215395 -0.240700 0.322734 0.233344 0.233716 0.236704 0.228401 0.227677 0.235772 0.235733 0.224751 0.224749 0.226894 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 O N C C C C C C C C C C C C C C C -0.212635 -0.139315 0.190791 0.223896 0.284347 0.025602 -0.178851 -0.143149 -0.122547 0.355107 -0.032966 0.025664 -0.140359 -0.140524 0.009392 0.009354 -0.013806 0.00000 9.61360026e-01 -5.36399531e-01 1.02369570e-03 2.79497262e+02 -1.14213322e+01 1.38612738e+02 4.22715924e-02 6.97453165e-02 1.07883450e+02 -66.6445 -10.6044 -5.9544 -0.0008 -0.0007 -0.0006 6.3047 38.8698 56.2300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.6156 38.7182 56.2234 92.2844 145.5227 161.8926 219.4636 270.0851 322.2359 347.1173 369.6088 401.1548 437.6385 459.1630 481.8017 534.9270 561.5192 565.7941 593.7809 614.2336 631.8306 668.3297 698.9121 718.4372 736.9135 753.8604 774.6236 780.4058 817.7649 847.5623 860.8614 870.8361 876.9125 911.1470 937.3298 962.4425 972.4519 976.2830 986.7925 992.5300 1021.6111 1027.6964 1078.8830 1097.6941 1154.0896 1172.1364 1172.3958 1187.8359 1189.1272 1236.8120 1239.1559 1288.3843 1308.9838 1321.9252 1339.9689 1367.3542 1413.9030 1426.7078 1463.9031 1470.0832 1479.8438 1582.8962 1602.5219 1608.5405 1629.1087 1644.4200 1677.2016 3062.5215 3123.0999 3129.3474 3129.8485 3137.0921 3141.5415 3150.6529 3151.3045 3165.3662 3168.2852 3591.3436 3.8999 5.1498 5.8163 4.7334 6.0646 5.5853 5.5029 4.8539 7.1070 3.0640 3.1198 2.7341 4.0396 3.5527 8.7744 4.2079 2.5889 6.6501 1.3486 6.2619 6.3210 5.9356 2.0768 2.3496 2.9518 1.7381 2.5576 3.6881 4.8705 1.2748 1.3796 4.6847 1.7863 1.4852 1.4153 4.5106 1.3859 1.3219 5.8480 1.3426 2.0356 2.1314 1.6061 2.0728 3.8194 1.1722 1.0514 1.3869 1.5871 1.5248 2.5586 2.0839 1.3813 2.0701 1.7685 6.1917 3.6152 2.2357 3.1545 2.6496 2.5634 5.9477 6.6961 6.1646 7.1350 10.1952 9.4795 1.0874 1.0842 1.0876 1.0856 1.0896 1.0925 1.0970 1.0947 1.1019 1.1003 1.0798 0.0102 0.0045 0.0108 0.0238 0.0757 0.0862 0.1562 0.2086 0.4348 0.2175 0.2511 0.2592 0.4559 0.4413 1.2001 0.7094 0.4809 1.2543 0.2801 1.3920 1.4868 1.5621 0.5977 0.7145 0.9444 0.5820 0.9042 1.3234 1.9190 0.5396 0.6024 2.0932 0.8093 0.7265 0.7326 2.4617 0.7722 0.7423 3.3551 0.7793 1.2517 1.3263 1.1015 1.4715 2.9973 0.9488 0.8515 1.1529 1.3222 1.3743 2.3148 2.0381 1.3945 2.1314 1.8709 6.8206 4.2581 2.6813 3.9829 3.3737 3.3075 8.7802 10.1316 9.3977 11.1570 16.2432 15.7111 6.0090 6.2309 6.2750 6.2655 6.3181 6.3528 6.4159 6.4052 6.5047 6.5073 8.2056 0.1187 1.1426 1.3768 1.0125 0.0879 0.3419 0.3775 3.0474 4.8754 2.5439 0.0041 0.2482 2.4078 5.2865 1.5565 22.6054 19.6159 16.0016 93.1639 1.6376 6.5309 1.9669 38.2672 21.9485 13.5106 50.9441 42.2352 49.0501 5.2324 0.0450 0.1244 2.6734 14.8051 2.5108 2.5279 3.8715 0.3178 0.1598 4.5744 0.5791 6.1713 8.9197 10.9009 28.6801 206.0771 36.6027 0.0356 5.6141 3.9312 7.1017 0.7253 2.8894 0.1660 18.4330 47.8807 0.0217 4.0128 6.5463 72.7352 3.8658 42.1024 1.5242 0.0070 8.9484 151.3588 142.6845 127.9643 20.5867 1.6119 0.2438 2.0881 6.0357 17.4997 41.4433 25.1320 29.8524 24.9469 45.8903 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.00 0.09 0.21 -0.06 -0.09 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