Gaussian 09 GINC-KIMIK2069 CBGUSER 000292075 EM64L-G09RevD.01 10-Apr-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 240.17599999999987 0 1 AuxInfo=1/0/N:12,11,17,18,16,19,8,15,13,7,6,14,9,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1/rA:31O1NN2N2N1C3C3C3C3C3CCC3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s2;;s6s7;s7;s1s2s9;s6;s7;s3;s4s13;s5s9;s14;s16;s17;s4s18;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-508.inp" -scrdir="/scratch/" chk=000292075.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 000292075 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 4 5 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 10 3 6 10 13 14 19 15 8 11 8 9 12 20 10 15 21 22 23 24 25 26 14 27 16 17 28 18 29 19 30 31 1.2119 1.39 1.4091 1.4775 1.3009 1.3662 1.3541 1.1574 1.3792 1.4884 1.4213 1.3867 1.4875 1.0897 1.4519 1.4218 1.1048 1.0984 1.1055 1.1023 1.1018 1.1022 1.4893 1.1098 1.4058 1.3995 1.089 1.3957 1.0905 1.4079 1.0876 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 14 2 2 8 8 8 9 6 6 7 7 7 10 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 3 3 14 4 4 13 14 14 17 16 16 18 17 17 19 4 4 18 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 6 10 10 13 19 8 11 11 9 12 12 7 20 20 10 15 15 2 9 9 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 13 16 16 17 28 28 18 29 29 19 30 30 18 31 31 114.1519 123.7789 121.9415 122.5794 117.9518 118.9788 119.4236 121.5924 119.2971 118.2789 122.424 122.4043 119.1657 118.4299 122.3615 121.8795 115.759 116.7797 128.2084 115.0117 111.6241 112.7168 111.61 107.5418 105.3687 107.5904 111.3076 113.9574 111.3249 106.4803 106.8582 106.4934 116.3382 128.8595 114.8003 114.3509 122.7209 122.9168 118.3927 120.4454 121.1618 119.5338 120.051 120.4151 118.659 120.9961 120.3448 122.7408 115.9275 121.3315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 5 5 15 15 9 9 25 25 -1 -2 179.1438 estimate D2E/DX2|estimate D2E/DX2 180.0226 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 6 10 3 3 10 10 3 3 6 6 2 2 19 19 14 14 2 2 11 11 2 2 2 8 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 15 15 3 3 27 27 4 4 13 13 14 14 28 28 16 16 29 29 17 17 30 30 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 3 3 6 6 6 6 10 10 10 10 13 13 14 14 19 19 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 8 11 8 11 1 9 1 9 14 27 13 16 18 31 7 20 7 20 21 22 23 21 22 23 6 20 6 20 10 15 10 15 24 25 26 24 25 26 1 2 1 2 4 16 4 16 17 28 17 28 18 29 18 29 19 30 19 30 4 31 4 31 163.4898 -20.5555 176.925 -3.8943 0.8873 -179.932 3.6156 -176.2455 179.2651 -0.596 179.6557 -0.8957 179.0605 0.2542 -0.3669 179.7966 -0.6791 179.3057 -179.8413 0.1435 -60.1354 178.7034 57.4893 119.0231 -2.1381 -123.3521 0.1951 -179.7898 -179.8448 0.1703 0.0949 -179.9273 -179.8635 0.1143 -59.7458 179.8221 59.3601 120.213 -0.2191 -120.6811 -179.7419 0.1003 0.279 -179.8788 142.7081 -38.4882 -36.8189 141.9848 0.0064 -179.9043 -178.698 1.3913 -0.1624 179.8167 179.7476 -0.2733 0.0586 179.9237 -179.9204 -0.0553 0.2156 -179.9566 -179.6504 0.1774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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= 9591 NPrTT= 49890 LenC2= 8263 LenP2D= 26893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.08D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00449 0.00813 0.00931 0.01119 0.01343 0.01539 0.01544 0.01791 0.01850 0.01861 0.02030 0.02049 0.02063 0.02077 0.02081 0.02101 0.02121 0.02127 0.02225 0.03104 0.03993 0.05187 0.07181 0.07345 0.07371 0.07406 0.07621 0.09137 0.15136 0.15861 0.15976 0.15994 0.16000 0.16000 0.16001 0.16006 0.16009 0.16022 0.16044 0.16117 0.21985 0.22243 0.22625 0.23489 0.24112 0.24282 0.24811 0.24953 0.25000 0.25086 0.25312 0.25318 0.25749 0.32064 0.32671 0.32772 0.33143 0.33273 0.33434 0.33474 0.33559 0.33689 0.33718 0.33929 0.33994 0.34779 0.34842 0.35008 0.35173 0.37034 0.40994 0.41475 0.41746 0.42392 0.43759 0.44702 0.45125 0.45885 0.47001 0.48605 0.51844 0.53082 0.65805 0.86119 0.92135 1.23731 RFO step: Lambda=-1.87020077D-07. 1 2 3 0.00189794 0.00000240 0.00000000 0.00000078 0.00000006 0.00000006 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 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 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 2.39155 2.66701 2.65667 2.76484 2.49210 2.59989 2.57419 2.26105 2.62476 2.84730 2.70320 2.65341 2.85720 2.06469 2.77305 2.71149 2.08543 2.08233 2.08582 2.09027 2.08034 2.09021 2.79327 2.06732 2.68832 2.66153 2.06621 2.67594 2.06951 2.67404 2.06827 2.07089 1.96949 2.17933 2.13436 2.14503 2.05437 2.08547 2.06887 2.12884 2.06238 2.08365 2.13715 2.13609 2.06191 2.08518 2.14078 2.11892 2.02348 2.11006 2.16583 2.00729 1.94204 1.91028 1.94145 1.90605 1.85769 1.90529 1.92740 1.95864 1.92732 1.89031 1.86685 1.89042 2.05658 2.19392 2.03269 1.99195 2.13850 2.15274 2.07428 2.07986 2.12905 2.07707 2.10333 2.10279 2.06809 2.11702 2.09808 2.15406 2.01996 2.10916 3.12151 3.14177 -3.13019 0.01392 -3.14085 0.00224 -0.00170 3.14138 -0.00208 3.14044 -3.14092 0.00159 -3.14078 0.00151 3.14074 -0.00129 0.00034 -3.14149 0.00063 -3.14082 3.14068 -0.00077 -1.02952 -3.13772 1.03859 2.11361 0.00541 -2.10147 0.00045 -3.14129 -3.14089 0.00056 -0.00050 -3.14153 3.14083 -0.00020 -1.03128 3.14095 1.02991 2.11058 -0.00037 -2.11141 -3.14111 -0.00048 -0.00005 3.14058 -3.13249 0.00954 0.00846 -3.13269 0.00139 -3.13979 -3.14067 0.00133 -0.00052 3.14119 3.14066 -0.00083 -0.00036 3.14153 3.14112 -0.00018 0.00048 -3.14087 -3.14141 0.00043 0.00008 -0.00004 0.00002 0.00001 -0.00006 0.00007 0.00001 0.00006 0.00004 0.00001 0.00004 0.00005 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00008 -0.00011 0.00003 -0.00014 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00004 0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00016 -0.00020 -0.00026 -0.00033 -0.00008 -0.00006 -0.00001 0.00001 0.00030 0.00005 0.00022 -0.00003 0.00012 -0.00029 -0.00009 0.00014 -0.00007 -0.00009 0.00003 -0.00001 0.00001 -0.00003 0.00022 0.00020 0.00022 0.00024 0.00023 0.00024 -0.00001 0.00003 0.00000 0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00021 0.00005 -0.00024 0.00002 -0.00027 -0.00050 0.00010 -0.00013 -0.00014 -0.00014 0.00012 0.00011 0.00005 0.00003 0.00005 0.00003 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00004 0.00006 0.00006 -0.00006 -0.00012 0.00011 -0.00001 0.00009 0.00004 -0.00002 0.00011 0.00011 -0.00005 0.00013 0.00007 0.00000 -0.00012 -0.00002 0.00007 0.00000 -0.00009 -0.00002 -0.00001 0.00001 -0.00012 0.00006 0.00005 -0.00005 0.00005 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00018 0.00005 0.00004 0.00009 -0.00013 -0.00001 0.00008 -0.00006 -0.00003 -0.00008 0.00011 0.00001 -0.00006 0.00006 -0.00007 0.00006 0.00002 -0.00015 -0.00003 0.00009 -0.00014 0.00003 0.00021 -0.00007 -0.00003 -0.00002 0.00007 0.00002 0.00002 -0.00014 0.00008 0.00006 0.00010 -0.00009 -0.00001 0.00005 -0.00012 0.00007 0.00002 0.00002 -0.00005 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0.00001 -0.00006 0.00005 -0.00007 0.00007 0.00000 -0.00013 -0.00003 0.00009 -0.00013 0.00002 0.00020 -0.00006 -0.00002 -0.00001 0.00007 0.00002 0.00002 -0.00014 0.00007 0.00007 0.00011 -0.00008 -0.00003 0.00004 -0.00010 0.00006 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00018 -0.00004 -0.00183 -0.00059 0.00195 0.00152 0.00075 0.00032 -0.00168 -0.00279 -0.00033 -0.00143 0.00005 -0.00049 -0.00015 -0.00035 0.00027 0.00014 0.00018 0.00003 0.00063 0.00048 -0.00265 -0.00238 -0.00266 -0.00310 -0.00283 -0.00310 -0.00031 -0.00016 -0.00038 -0.00023 -0.00048 -0.00002 -0.00042 0.00005 0.00051 0.00048 0.00048 0.00044 0.00042 0.00041 0.00015 0.00130 -0.00029 0.00086 0.00083 0.00103 0.00132 0.00152 0.00025 0.00038 0.00003 0.00016 -0.00006 0.00016 -0.00019 0.00002 -0.00002 0.00032 -0.00024 0.00010 -0.00009 0.00005 -0.00042 -0.00029 2.39161 2.66696 2.65656 2.76495 2.49209 2.59997 2.57423 2.26104 2.62487 2.84739 2.70316 2.65353 2.85726 2.06469 2.77295 2.71148 2.08549 2.08233 2.08573 2.09025 2.08033 2.09023 2.79317 2.06737 2.68836 2.66149 2.06626 2.67598 2.06951 2.67403 2.06827 2.07089 1.96953 2.17929 2.13436 2.14482 2.05441 2.08550 2.06896 2.12873 2.06237 2.08372 2.13710 2.13607 2.06184 2.08528 2.14078 2.11887 2.02353 2.10999 2.16590 2.00729 1.94191 1.91024 1.94154 1.90592 1.85771 1.90549 1.92733 1.95861 1.92731 1.89038 1.86687 1.89044 2.05644 2.19399 2.03276 1.99206 2.13842 2.15271 2.07432 2.07975 2.12911 2.07708 2.10336 2.10275 2.06808 2.11701 2.09809 2.15405 2.01996 2.10917 3.12133 3.14173 -3.13202 0.01333 -3.13890 0.00376 -0.00095 -3.14148 -0.00375 3.13765 -3.14125 0.00016 -3.14073 0.00102 3.14059 -0.00163 0.00061 -3.14135 0.00081 -3.14079 3.14131 -0.00029 -1.03217 -3.14010 1.03593 2.11051 0.00258 -2.10457 0.00014 -3.14145 -3.14126 0.00034 -0.00098 -3.14155 3.14041 -0.00015 -1.03077 3.14143 1.03039 2.11102 0.00004 -2.11100 -3.14096 0.00083 -0.00034 3.14145 -3.13167 0.01056 0.00978 -3.13117 0.00164 -3.13941 -3.14064 0.00149 -0.00057 3.14135 3.14046 -0.00080 -0.00039 -3.14134 3.14088 -0.00008 0.00039 -3.14083 3.14136 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000026 0.008146 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.022028e-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 R31 R32 1 2 2 2 3 4 4 5 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 10 3 6 10 13 14 19 15 8 11 8 9 12 20 10 15 21 22 23 24 25 26 14 27 16 17 28 18 29 19 30 31 1.2656 1.4113 1.4058 1.4631 1.3188 1.3758 1.3622 1.1965 1.389 1.5067 1.4305 1.4041 1.512 1.0926 1.4674 1.4349 1.1036 1.1019 1.1038 1.1061 1.1009 1.1061 1.4781 1.094 1.4226 1.4084 1.0934 1.416 1.0951 1.415 1.0945 1.0959 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 3 3 6 2 14 2 2 8 8 8 9 6 6 7 7 7 10 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 3 3 14 4 4 13 14 14 17 16 16 18 17 17 19 4 4 18 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 6 10 10 13 19 8 11 11 9 12 12 7 20 20 10 15 15 2 9 9 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 13 16 16 17 28 28 18 29 29 19 30 30 18 31 31 112.8432 124.8666 122.29 122.901 117.707 119.4887 118.5377 121.9735 118.1655 119.3846 122.4499 122.389 118.139 119.472 122.6575 121.4054 115.9371 120.8976 124.0931 115.0092 111.2706 109.4507 111.2369 109.2085 106.4377 109.1653 110.4317 112.2215 110.4273 108.3068 106.9629 108.3129 117.8333 125.7023 116.4643 114.1306 122.5267 123.3426 118.8473 119.167 121.9857 119.0073 120.512 120.4807 118.4928 121.2963 120.2109 123.4188 115.7354 120.8458 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 5 15 9 25 -1 178.8492 -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 6 10 3 3 10 10 3 3 6 6 2 2 19 19 14 14 2 2 11 11 2 2 2 8 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 15 15 3 3 27 27 4 4 13 13 14 14 28 28 16 16 29 29 17 17 30 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 3 3 6 6 6 6 10 10 10 10 13 13 14 14 19 19 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 8 11 8 11 1 9 1 9 14 27 13 16 18 31 7 20 7 20 21 22 23 21 22 23 6 20 6 20 10 15 10 15 24 25 26 24 25 26 1 2 1 2 4 16 4 16 17 28 17 28 18 29 18 29 19 30 19 30 4 31 4 -179.3469 0.7975 -179.9574 0.1281 -0.0975 -180.012 -0.119 179.9338 -179.9617 0.0912 -179.9534 0.0867 179.9511 -0.0737 0.0194 -179.9939 0.0362 -179.9558 179.9476 -0.0443 -58.987 -179.7779 59.507 121.1007 0.3099 -120.4053 0.0257 -179.9825 -179.9595 0.0323 -0.0284 -179.9962 179.9564 -0.0114 -59.088 179.9631 59.0096 120.9274 -0.0215 -120.975 -179.9725 -0.0272 -0.0031 179.9422 -179.4787 0.5463 0.4849 -179.4901 0.0798 -179.8968 -179.9474 0.0761 -0.0296 179.9768 179.9463 -0.0473 -0.0209 -180.0039 179.9727 -0.0103 0.0274 -179.9587 180.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17599999999987 AuxInfo=1/0/N:12,11,17,18,16,19,8,15,13,7,6,14,9,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1/rA:31O1NN2N2N1C3C3C3C3C3CCC3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s2;;s6s7;s7;s1s2s9;s6;s7;s3;s4s13;s5s9;s14;s16;s17;s4s18;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294554 0.000000 2.798163 1.389993 0.000000 4.719510 4.689849 3.483242 0.000000 3.605484 4.865870 5.998233 8.266645 0.000000 3.585344 1.409110 2.349568 5.735903 5.418215 0.000000 3.629775 2.823824 4.208233 7.416141 3.508879 2.454286 0.000000 4.066454 2.402295 3.622446 6.989999 4.856725 1.379223 1.421339 0.000000 2.398590 2.470804 3.781954 6.669526 2.579167 2.839396 1.386742 2.423275 0.000000 1.211865 1.477467 2.529551 5.246394 3.472761 2.524160 2.487262 2.859435 1.451902 0.000000 4.796584 2.502354 2.710599 5.764642 6.906562 1.488440 3.823690 2.503721 4.327828 3.878345 0.000000 4.914513 4.309540 5.690989 8.885339 3.655626 3.785766 1.487500 2.497231 2.519475 3.864010 4.997153 0.000000 2.655330 2.360480 1.300920 2.400482 6.204723 3.559595 5.093537 4.741452 4.370044 2.944194 3.965266 6.573411 0.000000 4.057760 3.691180 2.372690 1.366156 7.649505 4.694411 6.496867 5.989164 5.840657 4.418022 4.703706 7.983857 1.489317 0.000000 2.838420 3.757879 4.955859 7.475187 1.157430 4.260796 2.455040 3.743537 1.421808 2.433889 5.749160 2.935615 5.298884 6.769734 0.000000 4.978843 4.292552 2.934159 2.432858 8.499644 5.066853 7.070531 6.403231 6.561236 5.201418 4.795113 8.541887 2.543557 1.405765 7.576719 0.000000 6.278253 5.669967 4.294794 2.810883 9.837247 6.392078 8.458061 7.746931 7.949731 6.574208 5.964265 9.929263 3.801812 2.409480 8.941359 1.399453 0.000000 6.734590 6.376746 5.001515 2.424407 10.340036 7.205263 9.199955 8.560358 8.592461 7.169592 6.843710 10.686244 4.242707 2.755978 9.502220 2.414937 1.395663 0.000000 6.026775 5.923809 4.633688 1.354084 9.590743 6.882441 8.697634 8.186792 7.988985 6.559257 6.718567 10.175202 3.654445 2.331120 8.807488 2.760775 2.411374 1.407875 0.000000 5.156132 3.390346 4.482818 7.840962 5.668862 2.134182 2.163921 1.089743 3.399505 3.949018 2.708579 2.668148 5.671356 6.825107 4.614653 7.130361 8.425999 9.284879 8.984124 0.000000 5.018576 2.828876 2.725644 5.253059 7.379180 2.155900 4.470282 3.234213 4.842562 4.233255 1.104762 5.675839 3.793004 4.372837 6.235602 4.588992 5.650235 6.363205 6.154145 3.470781 0.000000 5.709093 3.435804 3.801485 6.824430 7.409651 2.164415 4.060661 2.640423 4.859876 4.687022 1.098409 4.974843 5.061315 5.778322 6.263856 5.789685 6.896523 7.806968 7.737020 2.379563 1.777215 0.000000 4.993770 2.811325 2.633596 5.542638 7.382041 2.156268 4.489580 3.258627 4.846591 4.220300 1.105469 5.705334 3.851995 4.353973 6.238856 4.145825 5.266763 6.296613 6.375112 3.510478 1.757814 1.778338 0.000000 5.577858 4.800605 6.153539 9.273243 4.366937 4.121618 2.149252 2.808371 3.249590 4.505433 5.177283 1.102279 7.056013 8.445036 3.696549 9.053442 10.416161 11.116033 10.557524 2.709790 5.729819 5.020328 6.029232 0.000000 5.006348 4.897207 6.281449 9.310552 2.921855 4.629320 2.181172 3.450229 2.683427 4.133510 5.945065 1.101770 7.015163 8.472735 2.517796 9.112872 10.509487 11.214722 10.631175 3.753135 6.589082 6.015883 6.613771 1.765776 0.000000 5.580448 4.803627 6.134898 9.477341 4.370735 4.118567 2.149420 2.805950 3.252338 4.508652 5.174616 1.102218 7.117644 8.468077 3.700238 8.867096 10.245725 11.114774 10.726497 2.707106 5.998172 5.005042 5.768750 1.770477 1.765878 0.000000 2.103558 2.762832 2.176134 2.626281 5.645084 4.112012 5.163376 5.101440 4.201852 2.782412 4.788831 6.587819 1.109758 2.199129 4.875416 3.416463 4.554692 4.775414 3.948046 6.113716 4.629816 5.860513 4.809205 7.089634 6.867590 7.240873 0.000000 4.906925 3.968059 2.742309 3.410199 8.249754 4.582047 6.602393 5.876318 6.211876 4.957306 4.267872 8.033374 2.784506 2.171090 7.287818 1.089025 2.172946 3.410824 3.849321 6.545380 4.288452 5.202835 3.459822 8.597455 8.648432 8.240660 3.751655 0.000000 7.093149 6.351752 5.015099 3.901333 10.585055 6.943283 9.067144 8.282869 8.643528 7.318481 6.383575 10.510402 4.698813 3.404060 9.671163 2.162395 1.090454 2.162852 3.407899 8.885816 6.154489 7.226299 5.554132 11.022289 11.132027 10.729052 5.510627 2.509077 0.000000 7.803081 7.454322 6.074445 3.398569 11.407193 8.246262 10.278080 9.609699 9.679913 8.256355 7.805964 11.763383 5.328750 3.843092 10.582325 3.408961 2.166562 1.087557 2.170706 10.305162 7.294868 8.730145 7.225269 12.183216 12.300595 12.179523 5.830760 4.324335 2.507800 0.000000 6.686835 6.752444 5.529098 2.082537 10.166127 7.736856 9.461538 9.007396 8.704376 7.291041 7.609532 10.920366 4.482914 3.306637 9.443664 3.857450 3.418342 2.189254 1.097310 9.815516 6.966715 8.618361 7.349383 11.256543 11.333057 11.538258 4.591797 4.945559 4.334810 2.527901 0.000000 0.9089042 0.1777579 0.1541318 -10.02437 -9.98643 -9.95929 -9.95846 -9.95688 -9.95099 -9.94852 -9.93976 -9.93485 -9.92829 -9.92793 -9.92464 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0.22706 0.51681 0.23888 0.51619 0.24541 0.51537 0.23793 2.9122 4.2981 -6.7734 8.5343 -91.2977 -112.0241 -120.7967 -17.1827 12.0297 6.2035 16.7418 -3.9846 -12.7572 -17.1827 12.0297 6.2035 145.9842 -49.1494 -215.6415 -2.9714 31.8003 -130.9011 47.0433 4.1037 -78.3183 -20.7696 -6486.1487 -725.7893 -1301.3367 -172.4841 477.5534 107.9120 237.2946 255.2874 293.9639 -1472.6541 -1600.6645 -348.7009 226.4476 104.5419 -58.5269 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 0 240.17599999999987 AuxInfo=1/0/N:12,11,17,18,16,19,8,15,13,7,6,14,9,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1/rA:31O1NN2N2N1C3C3C3C3C3CCC3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s2;;s6s7;s7;s1s2s9;s6;s7;s3;s4s13;s5s9;s14;s16;s17;s4s18;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375688 0.000000 2.920655 1.411322 0.000000 4.591667 4.794278 3.594566 0.000000 3.595426 4.916350 6.082994 8.160728 0.000000 3.657213 1.405849 2.347071 5.938480 5.468817 0.000000 3.685796 2.847293 4.251649 7.532513 3.561955 2.470640 0.000000 4.136342 2.414136 3.640686 7.183491 4.914186 1.388965 1.430470 0.000000 2.415980 2.471706 3.813517 6.667553 2.631221 2.838006 1.404122 2.431863 0.000000 1.265554 1.463090 2.548200 5.200311 3.538017 2.512895 2.519647 2.871296 1.467432 0.000000 4.879428 2.504104 2.673658 6.054143 6.975096 1.506724 3.860205 2.532946 4.344609 3.874050 0.000000 4.971960 4.358171 5.759379 9.025630 3.698742 3.834959 1.511964 2.540617 2.556524 3.917941 5.070580 0.000000 2.744423 2.398529 1.318765 2.395928 6.282501 3.594531 5.162482 4.795730 4.412689 2.965570 3.977408 6.666474 0.000000 4.152210 3.730151 2.396726 1.375801 7.729267 4.727642 6.560853 6.037352 5.882267 4.442080 4.708837 8.072085 1.478135 0.000000 2.814857 3.769367 5.001052 7.392964 1.196495 4.272324 2.475899 3.764433 1.434858 2.460498 5.778644 2.963518 5.344591 6.816819 0.000000 5.290999 4.282833 2.875898 2.453847 8.776964 4.926372 7.100544 6.310695 6.669578 5.319314 4.458170 8.596832 2.553475 1.422596 7.771603 0.000000 6.556169 5.689669 4.280794 2.842840 10.097969 6.308687 8.508729 7.696540 8.060266 6.686892 5.720458 10.003879 3.819441 2.437379 9.125737 1.408419 0.000000 6.845658 6.450301 5.058279 2.445647 10.441010 7.279205 9.296981 8.645730 8.663447 7.222332 6.891652 10.808373 4.256839 2.781470 9.574654 2.433736 1.416047 0.000000 5.953754 6.026505 4.734010 1.362204 9.518853 7.070620 8.817329 8.371181 8.004544 6.537583 6.981123 10.320373 3.654862 2.343326 8.754459 2.774087 2.432965 1.415042 0.000000 5.228674 3.394756 4.481168 8.071276 5.745540 2.134097 2.185838 1.092586 3.422434 3.963806 2.720356 2.734532 5.714012 6.856670 4.654512 6.955717 8.300167 9.352410 9.199879 0.000000 5.079049 2.814919 2.631110 5.710243 7.436474 2.166675 4.508262 3.268144 4.850540 4.210527 1.103562 5.755625 3.824214 4.360937 6.254541 3.977290 5.176346 6.374966 6.548235 3.497778 0.000000 5.763894 3.413191 3.764672 7.147241 7.436105 2.142472 4.042360 2.612872 4.834288 4.653814 1.101921 4.993886 5.074442 5.794416 6.251888 5.451587 6.647052 7.878598 8.042844 2.333150 1.797845 0.000000 5.082767 2.818012 2.639807 5.709500 7.435251 2.166411 4.504675 3.264058 4.849600 4.212697 1.103769 5.750067 3.827105 4.367815 6.253473 3.997407 5.194182 6.383690 6.549543 3.491570 1.767913 1.797532 0.000000 5.635745 4.841854 6.200191 9.541251 4.416892 4.160267 2.162681 2.839105 3.281958 4.552612 5.241514 1.106122 7.173695 8.536824 3.728475 8.971580 10.366621 11.230317 10.809052 2.765904 5.808097 5.024848 6.066504 0.000000 5.006074 4.909665 6.318412 9.352405 2.930537 4.648233 2.181035 3.471391 2.686818 4.152647 5.992026 1.100869 7.067982 8.522255 2.512735 9.192455 10.598913 11.295613 10.684801 3.809060 6.637871 6.016942 6.632778 1.788962 0.000000 5.635500 4.840823 6.199404 9.533911 4.417548 4.159440 2.162604 2.838488 3.282153 4.552357 5.240145 1.106094 7.169704 8.534035 3.729035 8.974379 10.368876 11.228017 10.802512 2.765222 6.070326 5.025204 5.799239 1.777879 1.789008 0.000000 2.058419 2.739897 2.149366 2.543172 5.648572 4.108310 5.181945 5.116913 4.179810 2.726879 4.788099 6.630963 1.093978 2.196113 4.850060 3.499764 4.633476 4.801142 3.904417 6.130658 4.716986 5.856278 4.714252 7.209987 6.864097 7.202640 0.000000 5.351168 3.875264 2.570348 3.425844 8.651347 4.232561 6.567382 5.616981 6.342039 5.118366 3.529637 8.024783 2.782052 2.176100 7.569204 1.093393 2.193309 3.441284 3.866238 6.145184 3.029828 4.460226 3.065516 8.337384 8.719601 8.345008 3.856879 0.000000 7.467205 6.350913 4.974355 3.937973 10.952304 6.774911 9.099155 8.157186 8.787800 7.474517 5.963371 10.565141 4.724991 3.438157 9.932896 2.179264 1.095137 2.185809 3.433563 8.643162 5.376133 6.773753 5.400285 10.870760 11.237926 10.876251 5.619250 2.543670 0.000000 7.913522 7.538435 6.141651 3.422690 11.508185 8.335913 10.385661 9.709706 9.757464 8.314753 7.874961 11.896511 5.349249 3.875234 10.657709 3.436806 2.193910 1.094480 2.181474 10.389409 7.328434 8.827731 7.337101 12.308745 12.389814 12.306388 5.860992 4.367937 2.540111 0.000000 6.496287 6.880623 5.658609 2.086366 9.975155 8.005596 9.606053 9.266565 8.691146 7.229385 8.011407 11.091870 4.482287 3.316943 9.310088 3.869426 3.436774 2.189396 1.095870 10.139652 7.593492 9.085188 7.590886 11.611842 11.377423 11.602514 4.515808 4.960923 4.356935 2.527657 0.000000 0.8929677 0.1779247 0.1486429 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= 205 205 205 205 205 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 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 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= 9591 NPrTT= 49890 LenC2= 8221 LenP2D= 26760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.09D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -833.416208142668 -833.136036387184 0.280171755484 -833.652139795734 -0.516103408550 -833.719511805445 -0.067372009711 -833.757217850908 -0.037706045463 -833.766323581128 -0.009105730220 -833.766851508562 -0.000527927434 -833.766958497896 -0.000106989334 -833.766980656343 -0.000022158447 -833.766984340646 -0.000003684303 -833.766948448547 0.000035892099 -833.766948387517 0.000000061030 -833.766948600603 -0.000000213087 -833.766948642237 -0.000000041634 -833.766948664087 -0.000000021850 -833.766948665158 -0.000000001070 -833.766948665263 -0.000000000106 -833.766948665249 0.000000000014 -833.766948665251 -0.000000000002 -833.766948665 19 8.305038100886e+02 -4.480932129672e+03 1.546797460853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14576579e+00 1.69098497e+00 -2.66487366e+00 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026194776 -0.050566603 0.050957521 -0.020143924 0.011538422 -0.009884865 -0.001853577 0.004279572 -0.010021812 -0.003066688 -0.002190009 0.007960112 -0.048289669 -0.047254175 0.055050897 0.003292031 -0.005690706 0.003864277 -0.000514582 0.004599133 -0.004777302 -0.005571631 0.001957448 -0.001573753 0.003971594 -0.004846565 0.003453543 -0.013192746 0.042512784 -0.043134547 0.014664646 0.003619502 -0.006595166 -0.017927231 -0.000684153 0.002745008 0.017476779 -0.009701100 0.016977932 -0.008963900 0.000812865 0.005756603 0.041819015 0.041479084 -0.048160758 -0.004401290 0.000886689 -0.006877726 0.001123988 -0.002553072 -0.012449871 0.009424836 0.001761146 0.006327744 0.003257835 0.002078790 0.005320271 0.000934817 0.001718523 -0.001733972 0.000721993 -0.000737901 0.001120148 -0.005624443 -0.000355118 0.001203599 0.000147664 -0.000840549 0.001598285 0.000606711 0.003317826 -0.000856319 0.002567319 -0.001347873 0.001226993 0.000545274 0.000540413 -0.003449331 -0.000301904 0.007576018 -0.009228204 -0.003081243 -0.000605011 -0.001264755 0.001498286 -0.000956994 -0.002802871 0.004807356 -0.000223083 0.000225295 -0.000122091 -0.000125305 -0.000976977 0.055050897 0.016775324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -833.782348532786 -833.782407563923 -0.000059031137 -833.782407556992 0.000000006930 -833.782514030455 -0.000106473462 -833.782507829331 0.000006201124 -833.782514600933 -0.000006771602 -833.782514751624 -0.000000150691 -833.782514838365 -0.000000086741 -833.782514839988 -0.000000001622 -833.782514840524 -0.000000000537 -833.782514840589 -0.000000000065 -833.782514840569 0.000000000020 -833.782514841 12 8.297468921993e+02 -4.459412175317e+03 1.536472686970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754230 -14.112707 -14.058968 -14.014214 -14.011345 -10.027158 -9.991119 -9.964700 -9.963103 -9.956860 -9.956032 -9.951190 -9.946522 -9.940746 -9.934308 -9.932477 -9.931367 -9.921474 -9.915235 -0.989354 -0.939396 -0.882656 -0.840323 -0.830178 -0.779325 -0.747486 -0.738087 -0.714628 -0.683257 -0.668170 -0.626034 -0.603924 -0.588824 -0.571011 -0.550699 -0.515805 -0.500824 -0.471681 -0.469801 -0.442704 -0.440892 -0.428182 -0.423620 -0.402750 -0.399240 -0.394647 -0.387884 -0.382964 -0.379343 -0.377890 -0.368001 -0.356744 -0.347891 -0.347071 -0.340645 -0.313539 -0.306321 -0.298062 -0.292955 -0.278715 -0.270136 -0.264938 -0.239334 -0.219666 -0.214535 -0.211106 -0.120164 -0.087580 -0.073164 -0.054499 -0.019517 -0.014064 0.009158 0.048125 0.067842 0.079153 0.087038 0.089643 0.093068 0.097598 0.106854 0.114962 0.118422 0.122262 0.130881 0.135266 0.144447 0.147772 0.157784 0.158735 0.175093 0.178617 0.189327 0.193867 0.203016 0.209584 0.217829 0.221219 0.227604 0.234237 0.237094 0.237981 0.247865 0.255508 0.262537 0.280406 0.291750 0.293357 0.294282 0.308407 0.311321 0.315598 0.316725 0.325611 0.333761 0.335955 0.340597 0.347106 0.354391 0.361836 0.369187 0.375718 0.380821 0.384239 0.390187 0.392451 0.400439 0.400843 0.419277 0.425595 0.429929 0.440324 0.444002 0.460573 0.462681 0.467272 0.477295 0.509134 0.520830 0.538561 0.543231 0.561325 0.570701 0.572109 0.580624 0.589171 0.606800 0.611980 0.614788 0.633364 0.644565 0.659849 0.675512 0.678166 0.694489 0.704214 0.756449 0.777796 0.818260 0.818566 0.837799 0.852648 0.864897 0.877939 0.888639 0.916072 0.927020 0.941710 0.947130 0.966075 0.980527 0.992988 1.021314 1.042121 1.049761 1.063259 1.070540 1.091280 1.103167 1.108140 1.125674 1.155241 1.163257 1.178395 1.248725 1.266405 1.301625 1.318968 1.345704 1.369564 1.394952 1.403401 1.470589 1.520223 1.731129 22.284015 22.302171 22.458832 22.478610 22.515373 22.574165 22.599733 22.606179 22.609295 22.630390 22.660876 22.677760 22.722144 22.744247 31.431615 31.496473 31.505648 31.539162 41.558150 29.116886 22.045627 22.046025 22.045901 22.047967 15.955421 15.956105 15.955492 15.954411 15.953017 15.952970 15.955590 15.947493 15.955893 15.955478 15.954184 15.952766 15.955368 15.955249 2.147578 2.466437 1.822817 1.867819 2.158453 1.729382 1.698485 1.691223 1.711281 1.594928 1.490391 1.709824 1.674848 1.557855 1.663435 1.608940 1.490125 1.310201 1.396298 1.337668 1.172968 1.544865 1.463362 1.408670 1.283339 0.962708 1.646290 1.083967 1.143207 1.565995 1.113270 1.374839 1.754620 1.329763 1.414376 1.519316 1.504963 1.291768 1.982076 1.528021 1.290542 1.319254 2.043480 1.431404 2.029436 2.175887 1.705226 1.632277 1.741931 1.547525 1.897545 1.653468 1.947474 1.905744 2.281874 1.147191 1.880063 1.178167 1.428931 1.954969 1.579337 1.938747 1.251430 1.339320 1.309933 1.450034 1.197635 1.266843 0.890655 1.689860 1.292420 1.253770 1.519296 1.581682 1.273127 1.516620 1.344047 1.328769 1.680920 1.683511 1.274067 1.289992 1.441172 1.377244 1.265886 1.642654 1.535414 1.532734 1.772101 1.344736 1.811423 1.505825 1.320371 1.669636 1.301657 1.881781 2.116423 2.190028 1.360616 1.732353 2.460193 2.080708 1.817467 1.521294 2.017620 1.502937 2.372880 2.001999 1.717533 1.971354 1.442333 2.363256 1.419060 2.498927 2.321447 2.015907 2.765288 2.118691 2.270957 1.601223 2.305849 2.967256 3.211198 2.008596 1.975068 3.272662 2.232065 2.510786 1.791766 2.052072 2.122394 2.205597 2.112454 2.155031 2.073513 2.340002 2.027838 2.093525 2.545327 2.568097 2.540019 2.696250 3.843576 3.022003 2.940211 3.072525 2.766198 2.881192 2.910926 2.933567 2.799680 2.988543 2.945576 2.804879 2.525576 2.794018 2.533252 3.057832 2.749543 2.823176 2.705220 2.973354 2.910654 2.858349 2.735221 2.899967 2.664346 2.861379 2.806913 3.027352 3.373832 3.831557 3.907584 3.357182 4.096665 5.128139 57.410934 57.410430 57.412816 57.412431 57.402656 57.408054 57.398818 57.394071 57.396586 57.399716 57.392688 57.394189 57.384118 57.389103 80.091523 80.056462 80.058197 80.061213 105.843070 8.297468921993D+02 PT3438.300S 2018-04-10T11:09:03.000+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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.219471 -0.291205 0.005489 -0.021509 0.002570 0.425703 0.374690 -0.489088 0.005524 0.162422 -0.767154 -0.808948 -0.266174 0.086196 -0.245786 -0.291270 -0.177516 -0.170605 -0.362203 0.244875 0.255825 0.231664 0.256709 0.245379 0.268340 0.245106 0.311687 0.259333 0.244314 0.238399 0.246704 0.00000 -10.02716 -9.99112 -9.96470 -9.96310 -9.95686 -9.95603 -9.95119 -9.94652 -9.94075 -9.93431 -9.93248 -9.93137 -9.92147 -9.91523 -0.98935 -0.93940 -0.88266 -0.84032 -0.83018 -0.77932 -0.74749 -0.73809 -0.71463 -0.68326 -0.66817 -0.62603 -0.60392 -0.58882 -0.57101 -0.55070 -0.51580 -0.50082 -0.47168 -0.46980 -0.44270 -0.44089 -0.42818 -0.42362 -0.40275 -0.39924 -0.39465 -0.38788 -0.38296 -0.37934 -0.37789 -0.36800 -0.35674 -0.34789 -0.34707 -0.34064 -0.31354 -0.30632 -0.29806 -0.29296 -0.27872 -0.27014 -0.26494 -0.23933 -0.21967 -0.21453 -0.21111 -0.12016 -0.08758 -0.07316 -0.05450 -0.01952 -0.01406 0.00916 0.04812 0.06784 0.07915 0.08704 0.08964 0.09307 0.09760 0.10685 0.11496 0.11842 0.12226 0.13088 0.13527 0.14445 0.14777 0.15778 0.15874 0.17509 0.17862 0.18933 0.19387 0.20302 0.20958 0.21783 0.22122 0.22760 0.23424 0.23709 0.23798 0.24787 0.25551 0.26254 0.28041 0.29175 0.29336 0.29428 0.30841 0.31132 0.31560 0.31673 0.32561 0.33376 0.33595 0.34060 0.34711 0.35439 0.36184 0.36919 0.37572 0.38082 0.38424 0.39019 0.39245 0.40044 0.40084 0.41928 0.42559 0.42993 0.44032 0.44400 0.46057 0.46268 0.46727 0.47729 0.50913 0.52083 0.53856 0.54323 0.56133 0.57070 0.57211 0.58062 0.58917 0.60680 0.61198 0.61479 0.63336 0.64456 0.65985 0.67551 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85916 0.97324 0.86870 1.26231 1.03811 1.07656 0.39320 0.34640 0.30202 1.15933 0.83085 0.83619 0.76387 0.91333 1.08921 1.02874 0.12529 0.33433 0.19391 1.15986 0.83014 0.89491 0.78181 0.81706 0.96096 1.10024 -0.03996 0.26706 0.22731 1.15980 0.83025 0.89237 0.76238 0.97932 0.88912 1.04051 -0.03068 0.25439 0.25193 1.16045 0.82961 0.95265 0.77329 0.88763 0.86051 0.95234 0.20471 0.21731 0.18456 1.17447 0.81398 0.77586 0.28073 0.94342 0.77298 0.81689 -0.04180 0.09907 -0.04128 1.17448 0.81386 0.76479 0.39833 0.92187 0.76169 0.86597 -0.10637 0.10534 -0.05830 1.17426 0.81404 0.73998 0.57228 0.90304 0.85286 0.90436 0.05562 0.25317 0.20490 1.17423 0.81391 0.74351 0.47826 0.88547 0.87967 0.88586 -0.04764 0.16106 -0.00164 1.17450 0.81381 0.78657 0.25024 0.90009 0.79143 0.80619 0.05795 0.14867 0.11504 1.17418 0.81429 0.72724 0.70644 0.92719 0.92583 0.88618 0.17387 0.22265 0.19082 1.17416 0.81429 0.72218 0.73950 0.86074 0.93377 0.94835 0.13881 0.21670 0.23730 1.17444 0.81397 0.77799 0.58162 0.90212 0.77129 0.90137 -0.00042 0.18662 0.19383 1.17441 0.81393 0.76840 0.41382 0.90712 0.80412 0.85959 -0.08815 0.16456 0.08167 1.17457 0.81358 0.78208 0.34189 0.83325 0.81606 0.88107 0.21989 0.19518 0.17022 1.17438 0.81405 0.75720 0.52538 0.93115 0.79908 0.88248 0.04128 0.20382 0.14770 1.17444 0.81415 0.75996 0.51221 0.92355 0.78844 0.88527 -0.01316 0.19163 0.14583 1.17442 0.81417 0.75966 0.51017 0.94552 0.79166 0.86689 0.13787 0.15139 0.01076 1.17444 0.81416 0.77119 0.49490 0.87394 0.80612 0.89908 0.14168 0.20415 0.17700 0.51347 0.24494 0.50390 0.24225 0.51073 0.26498 0.50385 0.24217 0.50485 0.25300 0.50782 0.22544 0.50487 0.25300 0.49605 0.16810 0.51159 0.22390 0.51444 0.24426 0.51289 0.25178 0.51543 0.23692 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.252220 -0.275046 0.000620 -0.029394 -0.023051 0.405658 0.358347 -0.474515 0.027314 0.155510 -0.748681 -0.785802 -0.302841 0.100539 -0.227806 -0.276516 -0.182315 -0.162512 -0.356667 0.241591 0.253848 0.224292 0.253983 0.242150 0.266741 0.242130 0.335851 0.264508 0.241300 0.235331 0.247653 0.00000 1.23405264e+00 1.71288425e+00 -3.11141627e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1366 4.3537 -7.9084 9.5570 -88.6323 -110.4067 -127.1237 -9.6963 16.2375 2.6846 20.0886 -1.6858 -18.4028 -9.6963 16.2375 2.6846 155.8284 -72.3088 -260.2952 -6.9861 19.2485 -146.3115 60.6532 5.0374 -74.7991 -26.4940 -6521.9080 -575.5621 -1666.2895 -32.4343 585.8827 218.1008 265.5854 417.1616 326.9335 -1394.3377 -1760.6750 -345.2363 104.5378 90.7080 -7.6129 0 -833.7825148 5.806E-9 2.826E-5 14.9353468,-1.2533306,-13.6820163,-7.208978,12.0722064,1.9959398 C01 [X(C14H12N4O1)] 1.2340526 1.7128843 -3.1114163 @ 0.000057078 -0.000012632 0.000068346 0.000013132 -0.000023247 -0.000058309 0.000063988 0.000004595 0.000027785 0.000040943 -0.000034922 0.000038028 -0.000040711 -0.000010503 0.000046399 0.000024444 0.000002289 -0.000004425 -0.000027875 0.000009469 -0.000007620 -0.000025868 0.000046079 -0.000005506 -0.000002366 0.000052285 0.000045692 0.000003038 -0.000086745 -0.000066644 0.000007218 -0.000045458 -0.000026989 0.000004233 -0.000000498 0.000002563 -0.000096324 -0.000000914 -0.000017158 -0.000038661 0.000045689 -0.000025637 0.000039454 0.000001821 -0.000040737 -0.000003149 -0.000017727 0.000020182 -0.000006896 -0.000004268 -0.000025018 0.000020506 -0.000024441 -0.000001947 0.000004153 -0.000009613 0.000002889 0.000004366 0.000004922 -0.000003501 -0.000002467 0.000021860 -0.000006650 -0.000012718 0.000009007 -0.000003463 0.000012225 0.000015852 0.000024781 0.000003318 0.000004536 -0.000003918 -0.000004137 0.000000441 0.000005942 -0.000011124 -0.000005700 -0.000006122 -0.000017385 0.000024878 0.000032571 -0.000019281 0.000013673 -0.000012500 0.000008961 0.000008628 0.000001983 0.000008235 0.000012113 -0.000002042 -0.000006330 -0.000001470 0.000001024 240.17599999999987 AuxInfo=1/0/N:12,11,17,18,16,19,8,15,13,7,6,14,9,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1/rA:31O1NN2N2N1C3C3C3C3C3CCC3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s2;;s6s7;s7;s1s2s9;s6;s7;s3;s4s13;s5s9;s14;s16;s17;s4s18;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292075 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:12,11,17,18,16,19,8,15,13,7,6,14,9,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1/rA:31O1NN2N2N1C3C3C3C3C3CCC3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s2;;s6s7;s7;s1s2s9;s6;s7;s3;s4s13;s5s9;s14;s16;s17;s4s18;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1255.inp" -scrdir="/scratch/" chk=000292075-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 000292075 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000106 0.000040 0.064192 0.018836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.223447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.4101239030 214 504 214 66 66 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 0 240.17599999999987 AuxInfo=1/0/N:12,11,17,18,16,19,8,15,13,7,6,14,9,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1/rA:31O1NN2N2N1C3C3C3C3C3CCC3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s2;;s6s7;s7;s1s2s9;s6;s7;s3;s4s13;s5s9;s14;s16;s17;s4s18;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375687 0.000000 2.920654 1.411322 0.000000 4.591667 4.794278 3.594565 0.000000 3.595425 4.916349 6.082993 8.160727 0.000000 3.657212 1.405849 2.347072 5.938480 5.468816 0.000000 3.685795 2.847293 4.251649 7.532513 3.561954 2.470640 0.000000 4.136341 2.414135 3.640686 7.183490 4.914185 1.388964 1.430470 0.000000 2.415979 2.471705 3.813517 6.667553 2.631221 2.838005 1.404122 2.431862 0.000000 1.265553 1.463090 2.548201 5.200311 3.538016 2.512895 2.519647 2.871295 1.467432 0.000000 4.879427 2.504105 2.673659 6.054143 6.975095 1.506724 3.860205 2.532946 4.344609 3.874050 0.000000 4.971959 4.358170 5.759379 9.025630 3.698742 3.834958 1.511963 2.540617 2.556524 3.917940 5.070580 0.000000 2.744422 2.398529 1.318764 2.395928 6.282500 3.594531 5.162482 4.795729 4.412689 2.965570 3.977408 6.666473 0.000000 4.152209 3.730151 2.396725 1.375801 7.729265 4.727641 6.560852 6.037351 5.882266 4.442079 4.708837 8.072085 1.478135 0.000000 2.814857 3.769367 5.001053 7.392964 1.196494 4.272325 2.475899 3.764433 1.434859 2.460498 5.778644 2.963519 5.344591 6.816819 0.000000 5.290998 4.282833 2.875897 2.453847 8.776963 4.926372 7.100543 6.310694 6.669577 5.319314 4.458170 8.596831 2.553475 1.422597 7.771603 0.000000 6.556169 5.689669 4.280793 2.842840 10.097968 6.308687 8.508728 7.696539 8.060266 6.686892 5.720458 10.003879 3.819441 2.437380 9.125737 1.408419 0.000000 6.845658 6.450301 5.058278 2.445647 10.441010 7.279205 9.296981 8.645729 8.663447 7.222332 6.891652 10.808372 4.256839 2.781470 9.574654 2.433736 1.416047 0.000000 5.953754 6.026505 4.734009 1.362205 9.518853 7.070621 8.817329 8.371181 8.004544 6.537583 6.981123 10.320373 3.654863 2.343326 8.754459 2.774087 2.432965 1.415041 0.000000 5.228674 3.394756 4.481169 8.071276 5.745539 2.134097 2.185839 1.092587 3.422434 3.963806 2.720356 2.734532 5.714012 6.856670 4.654512 6.955717 8.300167 9.352411 9.199879 0.000000 5.079049 2.814920 2.631110 5.710242 7.436473 2.166675 4.508263 3.268144 4.850540 4.210527 1.103562 5.755626 3.824214 4.360937 6.254542 3.977289 5.176345 6.374966 6.548235 3.497779 0.000000 5.763894 3.413192 3.764673 7.147241 7.436105 2.142473 4.042361 2.612872 4.834289 4.653815 1.101921 4.993886 5.074442 5.794416 6.251889 5.451587 6.647052 7.878598 8.042844 2.333151 1.797846 0.000000 5.082767 2.818012 2.639808 5.709500 7.435250 2.166411 4.504675 3.264057 4.849600 4.212697 1.103770 5.750067 3.827105 4.367815 6.253473 3.997407 5.194182 6.383691 6.549544 3.491570 1.767914 1.797532 0.000000 5.635745 4.841854 6.200192 9.541251 4.416893 4.160267 2.162682 2.839105 3.281958 4.552613 5.241514 1.106123 7.173696 8.536824 3.728476 8.971580 10.366621 11.230317 10.809052 2.765904 5.808098 5.024849 6.066504 0.000000 5.006074 4.909665 6.318412 9.352404 2.930537 4.648233 2.181035 3.471391 2.686818 4.152647 5.992026 1.100869 7.067981 8.522255 2.512735 9.192455 10.598912 11.295612 10.684802 3.809061 6.637871 6.016942 6.632778 1.788963 0.000000 5.635500 4.840823 6.199405 9.533911 4.417549 4.159440 2.162604 2.838489 3.282153 4.552358 5.240146 1.106095 7.169704 8.534034 3.729035 8.974379 10.368875 11.228017 10.802513 2.765222 6.070326 5.025204 5.799239 1.777879 1.789009 0.000000 2.058419 2.739897 2.149365 2.543172 5.648571 4.108310 5.181944 5.116912 4.179810 2.726879 4.788099 6.630962 1.093978 2.196113 4.850060 3.499765 4.633476 4.801142 3.904418 6.130658 4.716985 5.856279 4.714253 7.209987 6.864096 7.202640 0.000000 5.351168 3.875264 2.570348 3.425843 8.651346 4.232561 6.567382 5.616981 6.342039 5.118366 3.529637 8.024783 2.782051 2.176100 7.569205 1.093392 2.193308 3.441284 3.866237 6.145185 3.029828 4.460226 3.065517 8.337384 8.719601 8.345008 3.856879 0.000000 7.467205 6.350914 4.974354 3.937973 10.952304 6.774911 9.099155 8.157186 8.787800 7.474517 5.963371 10.565141 4.724992 3.438158 9.932896 2.179264 1.095137 2.185809 3.433562 8.643163 5.376133 6.773753 5.400286 10.870761 11.237926 10.876251 5.619251 2.543670 0.000000 7.913521 7.538436 6.141650 3.422691 11.508184 8.335913 10.385661 9.709706 9.757464 8.314753 7.874961 11.896510 5.349249 3.875234 10.657709 3.436806 2.193910 1.094480 2.181473 10.389409 7.328433 8.827731 7.337102 12.308745 12.389813 12.306388 5.860992 4.367937 2.540111 0.000000 6.496287 6.880623 5.658608 2.086367 9.975154 8.005596 9.606053 9.266565 8.691146 7.229385 8.011407 11.091869 4.482287 3.316944 9.310088 3.869426 3.436775 2.189396 1.095871 10.139652 7.593492 9.085189 7.590887 11.611843 11.377423 11.602514 4.515808 4.960923 4.356935 2.527657 0.000000 C14H12N4O 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 0 240.17599999999987 AuxInfo=1/0/N:12,11,17,18,16,19,8,15,13,7,6,14,9,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1/rA:31O1NN2N2N1C3C3C3C3C3CCC3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s2;;s6s7;s7;s1s2s9;s6;s7;s3;s4s13;s5s9;s14;s16;s17;s4s18;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8929678 0.1779247 0.1486429 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= 9591 NPrTT= 49890 LenC2= 8221 LenP2D= 26760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.09D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -833.428965008133 -833.002001652881 0.426963355251 -833.536848444827 -0.534846791946 -833.741877133819 -0.205028688992 -833.758759736086 -0.016882602267 -833.779645068666 -0.020885332580 -833.782038141945 -0.002393073280 -833.782322936073 -0.000284794127 -833.782384806496 -0.000061870423 -833.782392103308 -0.000007296812 -833.782483370497 -0.000091267189 -833.782481965846 0.000001404651 -833.782483751161 -0.000001785316 -833.782483733620 0.000000017541 -833.782483771611 -0.000000037991 -833.782483778862 -0.000000007251 -833.782483779355 -0.000000000493 -833.782483779385 -0.000000000030 -833.782483779405 -0.000000000020 -833.782483779 19 8.297470728354e+02 -4.459412690117e+03 1.536473009599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604948. 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= 23005 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= 1.02D-14 1.04D-09 XBig12= 9.91D+02 2.05D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 3.09D+02 3.26D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.98D+00 1.20D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 1.27D-03 4.58D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 2.66D-07 5.98D-05. 21 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 2.13D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 1.98D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 472 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.320 -3.622 206.474 -0.074 -0.330 78.368 614.949 -5.991 491.046 -0.320 -1.007 122.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.900S 2018-04-10T11:17:06.000+02:00 -18.75423 -14.11270 -14.05895 -14.01421 -14.01134 -10.02715 -9.99111 -9.96470 -9.96310 -9.95686 -9.95603 -9.95118 -9.94652 -9.94074 -9.93431 -9.93247 -9.93136 -9.92148 -9.91523 -0.98935 -0.93939 -0.88265 -0.84032 -0.83018 -0.77932 -0.74748 -0.73808 -0.71463 -0.68326 -0.66817 -0.62603 -0.60392 -0.58882 -0.57101 -0.55070 -0.51580 -0.50082 -0.47168 -0.46980 -0.44270 -0.44089 -0.42818 -0.42362 -0.40275 -0.39924 -0.39465 -0.38788 -0.38297 -0.37934 -0.37789 -0.36800 -0.35674 -0.34789 -0.34707 -0.34064 -0.31354 -0.30632 -0.29806 -0.29295 -0.27871 -0.27013 -0.26493 -0.23933 -0.21966 -0.21453 -0.21110 -0.12016 -0.08758 -0.07316 -0.05449 -0.01952 -0.01406 0.00916 0.04813 0.06784 0.07916 0.08704 0.08965 0.09307 0.09760 0.10687 0.11497 0.11842 0.12226 0.13089 0.13527 0.14445 0.14779 0.15779 0.15877 0.17509 0.17862 0.18933 0.19389 0.20302 0.20959 0.21786 0.22123 0.22763 0.23424 0.23710 0.23802 0.24787 0.25553 0.26254 0.28040 0.29176 0.29337 0.29429 0.30839 0.31133 0.31560 0.31673 0.32563 0.33378 0.33596 0.34062 0.34712 0.35437 0.36184 0.36919 0.37573 0.38083 0.38427 0.39020 0.39245 0.40042 0.40084 0.41928 0.42561 0.42991 0.44035 0.44402 0.46058 0.46270 0.46729 0.47731 0.50915 0.52088 0.53853 0.54323 0.56134 0.57070 0.57212 0.58061 0.58915 0.60678 0.61194 0.61479 0.63338 0.64458 0.65983 0.67551 0.67814 0.69449 0.70421 0.75645 0.77778 0.81824 0.81856 0.83781 0.85265 0.86488 0.87792 0.88864 0.91608 0.92703 0.94170 0.94714 0.96608 0.98050 0.99300 1.02132 1.04212 1.04976 1.06325 1.07052 1.09131 1.10315 1.10815 1.12570 1.15525 1.16331 1.17839 1.24873 1.26639 1.30163 1.31898 1.34573 1.36957 1.39498 1.40342 1.47057 1.52022 1.73112 22.28402 22.30217 22.45883 22.47862 22.51538 22.57417 22.59973 22.60618 22.60930 22.63039 22.66088 22.67777 22.72215 22.74425 31.43163 31.49649 31.50566 31.53917 41.55814 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.252244 -0.275089 0.000628 -0.029334 -0.023050 0.405691 0.358395 -0.474553 0.027248 0.155651 -0.748661 -0.785804 -0.302881 0.100368 -0.227777 -0.276506 -0.182265 -0.162527 -0.356635 0.241570 0.253851 0.224274 0.253975 0.242157 0.266739 0.242129 0.335900 0.264458 0.241292 0.235342 0.247658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N C C C C C C C C C C C C C C -0.252244 -0.275089 0.000628 -0.029334 -0.023050 0.405691 0.358395 -0.232983 0.027248 0.155651 -0.016561 -0.034779 0.033019 0.100368 -0.227777 -0.012048 0.059027 0.072815 -0.108977 0.00000 -1.27364602e+00 3.53793583e+00 5.34107068e-03 3.53319563e+02 -3.62184108e+00 2.06473748e+02 -7.37086239e-02 -3.29678701e-01 7.83683613e+01 -35.0606 -8.7699 -3.7211 -3.2833 0.0004 0.0007 0.0007 21.3515 33.9774 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 -35.0538 21.2808 33.9658 63.4140 78.7803 88.9001 129.7278 163.8292 186.4520 203.3104 222.0006 235.0473 243.0065 250.6379 290.3590 357.0293 368.5434 406.8639 407.2655 429.7400 462.1115 485.6554 494.5009 513.2633 578.1201 599.1640 609.8383 618.6231 639.3931 645.2907 701.7579 745.2160 759.0252 790.8300 846.2972 850.0556 880.7744 907.1986 955.1805 959.3677 965.9685 1000.5075 1007.5788 1016.7809 1032.5672 1036.6494 1040.6938 1048.2087 1058.2148 1085.0121 1125.4346 1159.3070 1209.0315 1227.9717 1233.9633 1276.7306 1318.6274 1328.4670 1366.7378 1397.9136 1401.3402 1406.1808 1413.1055 1449.0117 1451.2536 1459.3765 1469.9345 1471.3266 1538.3573 1549.4687 1557.3323 1574.0836 1577.8505 1633.9178 2175.6889 2985.6699 3000.9206 3062.2361 3084.9933 3110.3276 3111.5011 3133.4172 3143.7779 3157.7023 3165.7151 3170.3106 3177.2487 1.0301 4.6554 5.5611 5.6844 5.2393 5.2054 8.5145 4.2513 2.1539 6.4770 1.4488 3.2664 4.1603 5.0304 2.8687 6.3023 5.1684 3.7004 6.0528 5.8733 8.8965 5.3836 6.8024 3.2847 6.0388 4.2381 7.4907 4.4639 4.5707 5.1450 7.0799 1.9516 7.2217 1.9831 1.2476 4.7149 6.7641 1.3085 2.3908 4.8394 1.4394 1.4765 1.3614 2.9462 2.3279 1.8733 1.5743 1.5353 3.1549 1.6927 5.0438 1.0810 2.7721 2.5336 1.8840 1.6709 3.5377 3.1058 4.1519 1.6655 1.7199 1.2591 1.9417 1.0471 2.4471 1.1616 1.0458 1.2343 7.6133 5.4165 5.7840 7.6617 6.1796 7.1165 12.6313 1.0385 1.0364 1.0968 1.0966 1.1010 1.0986 1.0877 1.0904 1.0924 1.0953 1.0924 1.1001 0.0007 0.0012 0.0038 0.0135 0.0192 0.0242 0.0844 0.0672 0.0441 0.1577 0.0421 0.1063 0.1447 0.1862 0.1425 0.4733 0.4136 0.3609 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