Gaussian 09 GINC-KIMIK2023 CBGUSER 000108476 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,11,10,15,16,13,6,7,12,14,5,8,9,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;;s10;s1s10;s11;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22487.inp" -scrdir="/scratch/" chk=000108476.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108476 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 9 12 8 9 5 8 25 6 9 20 7 21 22 8 23 24 11 12 26 27 13 28 29 30 31 14 32 33 15 16 17 34 18 35 19 36 19 37 38 1.3678 1.421 1.2213 1.2236 1.4356 1.3908 1.0154 1.517 1.4951 1.0936 1.5285 1.0941 1.0975 1.5091 1.0945 1.0926 1.5272 1.5221 1.0972 1.0972 1.5303 1.0973 1.0974 1.0964 1.0964 1.5072 1.0978 1.0977 1.3871 1.3871 1.3949 1.0864 1.3949 1.0863 1.3947 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 5 5 8 4 4 4 6 6 9 5 5 5 7 7 21 6 6 6 8 8 23 2 2 4 1 1 3 11 11 11 12 12 26 10 10 10 13 13 28 1 1 1 10 10 30 11 11 11 14 14 32 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 8 25 25 6 9 20 9 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 7 7 3 5 5 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 115.831 112.9741 123.8128 123.1613 103.7792 106.7303 109.3102 112.7926 113.7561 110.0137 104.3015 114.5812 109.397 111.9561 108.8255 107.6528 103.5009 111.4121 111.8238 108.7651 111.0356 110.1073 127.2586 125.3362 107.3758 126.0265 109.9179 124.0556 111.6568 110.2915 110.2288 109.3999 109.2261 105.866 111.2612 109.4251 109.6118 109.9821 109.7432 106.7093 108.8614 109.4573 109.3914 109.9981 110.0249 109.0931 111.6921 110.0923 110.1079 109.4657 109.5954 105.7109 119.4479 119.4362 121.116 119.444 121.1174 119.4385 119.442 121.1098 119.4481 119.9962 120.003 120.0008 119.9922 120.0067 120.001 120.0097 119.9982 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 9 9 9 8 8 8 25 25 25 5 5 25 25 4 4 4 9 9 9 20 20 20 4 4 6 6 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 32 32 33 33 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 12 12 12 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 5 10 30 31 6 9 20 6 9 20 2 7 2 7 7 21 22 7 21 22 7 21 22 1 3 1 3 1 3 8 23 24 8 23 24 8 23 24 2 4 2 4 2 4 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 0.003 179.9784 179.9999 -59.7369 59.7437 -17.7203 101.6349 -139.418 164.8273 -75.8174 43.1297 -177.6573 0.4413 -0.1859 177.9127 27.1809 149.9273 -89.102 -87.9415 34.8048 155.7755 145.8624 -91.3913 29.5794 179.5117 -0.5123 -67.1546 112.8214 61.0233 -119.0006 -26.8932 89.819 -146.4835 -151.339 -34.6268 89.0707 89.7873 -153.5005 -29.803 -164.9789 16.8762 76.4598 -101.6851 -44.8498 137.0053 178.261 -60.0011 56.6976 -59.8786 61.8592 178.5579 56.6656 178.4034 -64.8979 -179.3677 60.7037 -59.5036 58.2593 -61.6693 178.1233 -57.1942 -177.1228 62.6699 178.5326 56.7033 -59.4622 57.1193 -64.71 179.1246 -59.9806 178.1901 62.0246 -90.0193 90.0144 32.1705 -147.7958 147.6811 -32.2852 -179.9749 0.1497 -0.0092 -179.8846 179.9826 -0.1459 0.0169 179.8884 -0.0038 -179.9644 179.8738 -0.0868 -0.0116 179.9569 -179.8852 0.0832 0.0089 -179.9797 179.9694 -0.0192 -0.0011 179.9875 -179.9696 0.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9133 LenP2D= 28951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.03D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00366 0.00404 0.00472 0.00659 0.00756 0.01042 0.01116 0.01353 0.01608 0.02115 0.02156 0.02158 0.02158 0.02162 0.02178 0.02200 0.02213 0.02232 0.02301 0.03575 0.03581 0.03706 0.04055 0.04141 0.04470 0.04819 0.04919 0.04930 0.05279 0.05319 0.05427 0.05496 0.05689 0.06183 0.06780 0.07053 0.07898 0.08209 0.08293 0.08569 0.09246 0.10933 0.11249 0.12075 0.12164 0.12815 0.13611 0.13956 0.15548 0.15954 0.15999 0.16000 0.16000 0.16005 0.19591 0.21433 0.21899 0.21975 0.22000 0.22006 0.22113 0.22676 0.23122 0.23630 0.24735 0.24983 0.25151 0.26625 0.27821 0.28837 0.29338 0.29885 0.30020 0.30585 0.31880 0.32473 0.33929 0.33939 0.33957 0.33974 0.33984 0.33993 0.34064 0.34090 0.34225 0.34244 0.34416 0.34448 0.34558 0.35056 0.35240 0.35264 0.35271 0.35284 0.35509 0.41121 0.42321 0.42946 0.45136 0.45288 0.46490 0.46681 0.47632 0.48305 0.50947 0.89838 0.94382 RFO step: Lambda=-1.66387323D-07. 1 2 3 0.00166915 0.00000217 0.00000000 0.00000132 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.63293 2.83165 2.37585 2.36158 2.76084 2.63764 1.92888 2.97039 2.91325 2.08903 2.92386 2.07985 2.08488 2.91138 2.08949 2.08097 2.92262 2.88712 2.09245 2.09209 2.93684 2.09465 2.09461 2.08935 2.08941 2.87627 2.09350 2.09358 2.68145 2.68138 2.67099 2.07416 2.67069 2.07411 2.67246 2.07121 2.67255 2.07122 2.07071 2.02921 2.00442 2.14479 2.10571 1.79162 1.95665 1.95869 1.96733 1.92412 1.86709 1.82021 1.94370 1.89436 1.99312 1.92440 1.88597 1.82959 1.96452 1.98489 1.88237 1.92132 1.87866 2.19122 2.22671 1.86521 2.16403 1.91234 2.20675 1.94574 1.91841 1.91764 1.90708 1.90695 1.86626 1.95854 1.92104 1.92012 1.90267 1.90181 1.85672 1.86977 1.89043 1.88877 1.96205 1.96217 1.88816 1.96165 1.89555 1.89510 1.92275 1.92087 1.86509 2.10979 2.10684 2.06602 2.11061 2.08348 2.08907 2.11097 2.08298 2.08921 2.09650 2.09275 2.09392 2.09627 2.09306 2.09384 2.08599 2.09854 2.09865 -0.00658 -3.13618 -3.13669 -1.01628 1.02689 -0.31895 1.79687 -2.38450 3.07487 -1.09250 1.00932 -3.06819 0.06382 -0.17267 2.95935 0.43287 2.59061 -1.61854 -1.67563 0.48212 2.55616 2.52261 -1.60283 0.47121 3.06901 -0.06021 -1.20288 1.95108 0.91482 -2.21441 -0.40582 1.63550 -2.50527 -2.53124 -0.48992 1.65250 1.62476 -2.61710 -0.47469 -2.92455 0.22688 1.26173 -1.87003 -0.78337 2.36806 -3.13307 -1.01086 1.02966 -1.01568 1.10652 -3.13614 1.03343 -3.12755 -1.08703 -3.13803 1.07048 -1.06532 1.02119 -1.05349 3.09390 -1.01513 -3.08981 1.05758 -3.12655 1.02471 -0.99732 1.02396 -1.10796 -3.13000 -0.99563 -3.12756 1.13359 -1.54949 1.55622 0.56694 -2.61053 2.61917 -0.55831 3.10466 -0.04394 -0.00187 3.13271 -3.10478 0.04391 0.00181 -3.13268 0.00020 3.13683 -3.13436 0.00227 -0.00008 -3.13677 3.13439 -0.00230 0.00157 3.13827 -3.13505 0.00164 -0.00163 -3.13832 3.13506 -0.00163 0.00001 -0.00016 0.00017 0.00009 -0.00001 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 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-0.00011 0.00000 0.00006 -0.00004 0.00011 0.00001 0.00020 0.00007 0.00009 -0.00004 -0.00019 -0.00006 -0.00009 0.00004 -0.00015 -0.00083 0.00021 0.00020 0.00009 -0.00008 0.00003 0.00003 0.00008 0.00000 0.00012 0.00005 -0.00002 0.00006 -0.00003 0.00006 0.00003 0.00004 0.00001 0.00001 -0.00003 0.00004 0.00006 0.00009 0.00012 -0.00004 0.00003 0.00002 0.00010 0.00007 -0.00005 0.00005 -0.00001 0.00005 0.00004 0.00002 0.00002 0.00001 0.00002 0.00032 0.00006 -0.00028 -0.00008 0.00009 0.00007 0.00021 -0.00026 0.00009 -0.00019 0.00015 -0.00022 0.00002 -0.00018 0.00032 -0.00006 0.00015 0.00031 -0.00002 0.00006 -0.00037 -0.00014 -0.00005 -0.00001 0.00007 0.00001 -0.00019 0.00018 -0.00012 0.00009 0.00004 -0.00003 -0.00007 0.00011 0.00007 0.00004 0.00001 -0.00001 0.00000 -0.00012 0.00018 0.00036 0.00024 -0.00005 -0.00024 -0.00044 0.00006 -0.00002 0.00001 -0.00004 -0.00007 0.00006 0.00004 0.00007 -0.00012 0.00007 -0.00010 0.00003 0.00007 -0.00011 0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00024 -0.00049 0.00226 0.00250 0.00230 0.00013 -0.00009 -0.00013 0.00141 0.00119 0.00114 0.00081 0.00064 -0.00047 -0.00064 -0.00085 -0.00110 -0.00129 -0.00086 -0.00111 -0.00130 -0.00051 -0.00076 -0.00096 -0.00282 -0.00309 -0.00283 -0.00309 -0.00300 -0.00326 0.00120 0.00152 0.00156 0.00147 0.00179 0.00184 0.00144 0.00176 0.00181 -0.00131 -0.00114 -0.00179 -0.00161 -0.00145 -0.00127 -0.00011 -0.00005 -0.00016 -0.00017 -0.00011 -0.00022 0.00004 0.00010 -0.00001 0.00098 0.00045 0.00125 0.00096 0.00043 0.00123 0.00090 0.00037 0.00117 0.00025 0.00028 0.00021 0.00016 0.00019 0.00012 0.00031 0.00033 0.00027 0.00182 0.00169 0.00180 0.00167 0.00182 0.00168 -0.00013 -0.00017 0.00000 -0.00004 0.00014 0.00014 0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00005 0.00004 -0.00002 0.00003 -0.00002 0.00010 0.00000 0.00004 -0.00006 -0.00009 0.00000 -0.00003 0.00006 2.63278 2.83082 2.37606 2.36178 2.76093 2.63756 1.92891 2.97042 2.91333 2.08903 2.92398 2.07990 2.08486 2.91144 2.08947 2.08103 2.92265 2.88717 2.09246 2.09210 2.93681 2.09469 2.09466 2.08944 2.08953 2.87623 2.09353 2.09360 2.68155 2.68145 2.67094 2.07421 2.67068 2.07415 2.67250 2.07122 2.67257 2.07124 2.07072 2.02953 2.00448 2.14452 2.10563 1.79171 1.95672 1.95890 1.96707 1.92421 1.86690 1.82035 1.94348 1.89437 1.99294 1.92472 1.88591 1.82974 1.96483 1.98487 1.88243 1.92096 1.87852 2.19117 2.22669 1.86528 2.16404 1.91216 2.20692 1.94562 1.91851 1.91768 1.90705 1.90687 1.86636 1.95860 1.92108 1.92013 1.90266 1.90181 1.85660 1.86995 1.89080 1.88901 1.96199 1.96193 1.88772 1.96171 1.89553 1.89511 1.92271 1.92080 1.86516 2.10983 2.10691 2.06590 2.11068 2.08338 2.08910 2.11104 2.08288 2.08925 2.09651 2.09272 2.09394 2.09628 2.09302 2.09388 2.08596 2.09854 2.09867 -0.00682 -3.13667 -3.13443 -1.01378 1.02919 -0.31882 1.79678 -2.38463 3.07627 -1.09131 1.01046 -3.06739 0.06446 -0.17314 2.95870 0.43202 2.58952 -1.61983 -1.67648 0.48102 2.55486 2.52210 -1.60359 0.47025 3.06619 -0.06330 -1.20571 1.94799 0.91182 -2.21767 -0.40463 1.63702 -2.50370 -2.52977 -0.48812 1.65434 1.62620 -2.61534 -0.47288 -2.92586 0.22574 1.25995 -1.87164 -0.78482 2.36679 -3.13317 -1.01091 1.02950 -1.01585 1.10641 -3.13636 1.03347 -3.12745 -1.08704 -3.13705 1.07092 -1.06407 1.02215 -1.05306 3.09513 -1.01423 -3.08944 1.05875 -3.12630 1.02499 -0.99711 1.02412 -1.10778 -3.12988 -0.99532 -3.12722 1.13386 -1.54767 1.55791 0.56875 -2.60886 2.62098 -0.55662 3.10453 -0.04411 -0.00187 3.13267 -3.10465 0.04405 0.00182 -3.13267 0.00014 3.13684 -3.13438 0.00231 -0.00004 -3.13679 3.13442 -0.00233 0.00167 3.13827 -3.13502 0.00158 -0.00172 -3.13832 3.13503 -0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000020 0.009307 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.643582e-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 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 9 12 8 9 5 8 25 6 9 20 7 21 22 8 23 24 11 12 26 27 13 28 29 30 31 14 32 33 15 16 17 34 18 35 19 36 19 37 38 1.3933 1.4984 1.2572 1.2497 1.461 1.3958 1.0207 1.5719 1.5416 1.1055 1.5472 1.1006 1.1033 1.5406 1.1057 1.1012 1.5466 1.5278 1.1073 1.1071 1.5541 1.1084 1.1084 1.1056 1.1057 1.5221 1.1078 1.1079 1.419 1.4189 1.4134 1.0976 1.4133 1.0976 1.4142 1.096 1.4143 1.096 1.0958 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 5 5 8 4 4 4 6 6 9 5 5 5 7 7 21 6 6 6 8 8 23 2 2 4 1 1 3 11 11 11 12 12 26 10 10 10 13 13 28 1 1 1 10 10 30 11 11 11 14 14 32 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 8 25 25 6 9 20 9 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 7 7 3 5 5 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 116.2653 114.8445 122.8876 120.6483 102.6522 112.1078 112.2249 112.7198 110.2439 106.9761 104.2902 111.3657 108.5387 114.1972 110.2601 108.0582 104.8277 112.5584 113.7256 107.8516 110.0838 107.6394 125.5478 127.5808 106.8688 123.9896 109.5691 126.4373 111.4826 109.917 109.8725 109.2678 109.26 106.9287 112.216 110.0673 110.0147 109.015 108.966 106.3823 107.1301 108.3139 108.2186 112.417 112.4238 108.1836 112.3941 108.6071 108.5812 110.1654 110.0576 106.862 120.8821 120.7128 118.3741 120.9293 119.3746 119.6949 120.9497 119.3462 119.7028 120.1208 119.9058 119.9728 120.1077 119.9238 119.968 119.5183 120.2372 120.2439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 9 9 9 8 8 8 25 25 25 5 5 25 25 4 4 4 9 9 9 20 20 20 4 4 6 6 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 32 32 33 33 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 12 12 12 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 5 10 30 31 6 9 20 6 9 20 2 7 2 7 7 21 22 7 21 22 7 21 22 1 3 1 3 1 3 8 23 24 8 23 24 8 23 24 2 4 2 4 2 4 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 -0.3771 -179.6898 -179.7189 -58.2286 58.8365 -18.2746 102.9529 -136.6218 176.1769 -62.5957 57.8297 -175.7946 3.6567 -9.8932 169.558 24.8014 148.4312 -92.7352 -96.0063 27.6236 146.4571 144.535 -91.8351 26.9984 175.8416 -3.45 -68.9198 111.7886 52.415 -126.8765 -23.2519 93.7073 -143.5412 -145.0295 -28.0703 94.6812 93.0918 -149.949 -27.1975 -167.5643 12.9991 72.2919 -107.1447 -44.8836 135.6798 -179.5114 -57.9182 58.995 -58.194 63.3992 -179.6877 59.2113 -179.1955 -62.2824 -179.7957 61.3337 -61.0382 58.5099 -60.3607 177.2674 -58.1625 -177.0331 60.595 -179.138 58.7117 -57.1422 58.6685 -63.4817 -179.3357 -57.0456 -179.1958 64.9502 -88.7792 89.1651 32.4834 -149.5723 150.0672 -31.9885 177.8841 -2.5177 -0.1072 179.491 -177.891 2.5158 0.1039 -179.4894 0.0112 179.7269 -179.5857 0.13 -0.0045 -179.7238 179.5873 -0.132 0.0901 179.8094 -179.6254 0.0939 -0.0934 -179.8127 179.6258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,11,10,15,16,13,6,7,12,14,5,8,9,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;;s10;s1s10;s11;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498378 0.000000 2.310169 4.173165 0.000000 3.566114 2.341501 2.618613 0.000000 2.345095 3.535293 2.404474 1.435603 0.000000 2.951110 3.560723 3.427103 2.323687 1.516959 0.000000 3.963854 2.429218 3.629673 2.337817 2.404761 1.528463 0.000000 4.355033 1.221315 3.344233 1.390794 2.356670 2.385516 1.509127 0.000000 1.367792 4.272819 1.223626 2.352015 1.495088 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1.413269 2.443549 0.000000 8.967750 14.334154 10.063870 12.534424 11.360353 11.746329 12.721882 13.282283 10.045742 6.648445 5.144552 7.595569 4.373994 2.852434 2.450290 2.450032 1.414206 1.414252 0.000000 2.565537 4.395878 3.193593 2.139692 1.105469 2.212536 3.363812 3.258015 2.143324 4.793846 6.259222 3.998341 7.284427 8.686361 9.559217 9.320795 10.867673 10.657947 11.372179 0.000000 2.679779 4.576526 3.651161 3.290811 2.223204 1.100610 2.236349 3.376535 2.661916 4.497129 5.910272 3.903420 6.833660 8.229916 8.745609 9.224543 10.099487 10.517923 10.917325 2.782453 0.000000 3.739956 4.098262 4.498249 2.880618 2.188768 1.103272 2.189379 2.975657 3.454899 5.772583 7.282711 5.188456 8.144010 9.604850 10.257024 10.492684 11.630881 11.839670 12.365137 2.355901 1.783636 0.000000 4.229644 2.909597 3.694239 2.990011 3.021722 2.220170 1.105711 2.154199 3.422937 6.247492 7.452468 5.213250 8.617147 9.855148 10.205893 10.852198 11.453506 12.034378 12.314152 4.050076 2.471867 3.079334 0.000000 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8.270989 5.156891 2.190205 1.108440 2.777610 2.183211 2.787568 3.169808 3.798769 4.343653 4.823046 5.052259 6.693893 6.001483 7.537065 7.272688 8.584366 7.995090 2.550702 3.104953 0.000000 4.149694 9.573557 5.259016 7.615708 6.484253 7.142187 8.169967 8.508639 5.164181 2.189514 1.108419 2.785307 2.182557 2.774067 3.776119 3.160908 4.797200 4.328364 5.029553 6.465005 6.522521 7.792002 7.939052 9.137504 7.798652 3.105063 2.541753 1.774903 0.000000 2.123425 6.732352 2.716217 5.125736 4.126244 4.564930 5.273276 5.712130 2.710230 2.201121 2.834414 1.105637 4.275950 5.286993 5.773438 6.143780 6.943303 7.254932 7.611308 4.581441 3.963829 5.463603 4.869924 6.260948 5.505788 2.537500 3.102885 2.616854 3.177037 0.000000 2.122213 7.061540 2.718668 5.091186 4.123682 5.063216 5.960311 6.047571 2.713118 2.201228 2.832183 1.105666 4.279635 5.281596 6.131227 5.768671 7.237847 6.932591 7.595199 4.236023 4.722805 5.815880 5.820529 7.004747 5.204684 3.103281 2.538898 3.160700 2.622615 1.791062 0.000000 5.110791 10.609825 6.936812 8.769749 7.400897 7.450987 8.610004 9.425677 6.427732 2.793339 2.177442 4.206578 1.107835 2.169451 2.712341 3.415730 4.104019 4.600463 4.879046 7.353962 6.532808 7.891837 8.384577 9.340378 9.262499 2.570430 3.139789 2.522939 3.089528 4.444016 4.797501 0.000000 5.098924 10.812849 6.937382 8.740024 7.386653 7.748097 9.032256 9.621945 6.421739 2.780425 2.177133 4.203095 1.107875 2.168108 3.417785 2.705048 4.600443 4.097408 4.875546 7.128813 6.999368 8.117743 8.957781 9.836997 9.080493 3.107522 2.564511 3.089802 2.531877 4.790872 4.454898 1.779526 0.000000 6.867688 12.019350 8.203288 10.420236 9.176414 9.189714 10.098461 10.933368 8.000466 4.650810 3.471112 5.683532 2.761272 2.178554 1.097598 3.433269 2.177047 3.917885 3.442383 9.336469 8.222465 9.799142 9.632089 10.845916 10.889161 4.517891 5.299780 3.042851 4.108511 5.496937 6.158096 2.510143 3.744322 0.000000 6.844432 12.453087 8.207826 10.358232 9.146008 9.766754 10.959211 11.341995 7.988881 4.629551 3.472725 5.678620 2.757179 2.178186 3.433057 1.097570 3.917522 2.176970 3.442219 8.896227 9.106703 10.233488 10.817239 11.865513 10.508768 5.272682 4.475773 4.130820 3.045463 6.170378 5.498386 3.738445 2.498627 4.341649 0.000000 9.084005 14.168184 10.157600 12.598853 11.425875 11.555268 12.395106 13.139422 10.135951 6.848271 5.438521 7.756481 4.735468 3.453822 2.178029 3.915992 1.096035 3.438162 2.179453 11.596756 10.620483 12.217850 11.858853 13.185161 12.974936 6.907603 7.433112 4.987051 5.688892 7.520027 8.006159 4.806669 5.550252 2.503613 5.013529 0.000000 9.066758 14.538625 10.161596 12.547893 11.401774 12.020040 13.106874 13.481998 10.127132 6.834191 5.439919 7.753225 4.733444 3.453971 3.916338 2.178090 3.438130 1.096043 2.179449 11.245332 11.319899 12.569550 12.841331 14.036971 12.657389 7.424089 6.869715 5.717259 4.975422 8.026280 7.510417 5.548909 4.798369 5.013902 2.503879 4.345952 0.000000 10.011301 15.312130 11.015343 13.542936 12.396821 12.798088 13.740604 14.283463 11.054870 7.718950 6.201524 8.615054 5.469736 3.948203 3.444263 3.444082 2.182073 2.182185 1.095772 12.424502 11.970680 13.436320 13.301707 14.623032 13.762510 8.076300 8.059692 6.056766 6.032978 8.590490 8.572041 5.955254 5.951505 4.347968 4.347954 2.513585 2.513666 0.000000 1.5145734 0.0842035 0.0836193 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 8992 LenP2D= 28420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.888834668564 -861.822663651546 0.066171017019 -862.154980158874 -0.332316507328 -862.126146690027 0.028833468847 -862.275301869837 -0.149155179810 -862.310130781710 -0.034828911873 -862.311050795696 -0.000920013987 -862.311497584815 -0.000446789119 -862.311512807593 -0.000015222778 -862.311533411094 -0.000020603502 -862.311532305735 0.000001105360 -862.311534102219 -0.000001796485 -862.311534111376 -0.000000009156 -862.311534126105 -0.000000014729 -862.311534128089 -0.000000001984 -862.311534128203 -0.000000000114 -862.311534128194 0.000000000009 -862.311534128 17 8.594632970847e+02 -4.618678984160e+03 1.593210194944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75802329e+00 -2.23403663e-01 1.52095823e+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 32 33 34 35 36 37 38 8 8 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 1 1 1 1 1 1 1 1 -0.012843534 -0.006992955 0.019291990 -0.045247693 0.010198462 -0.031474195 0.009883536 0.015565048 -0.036239112 -0.027413086 -0.002254901 0.001782292 -0.002874154 0.018448048 0.004654545 -0.000721908 -0.022860142 0.011279334 0.005447489 -0.005700807 0.007801640 0.024452815 0.002269609 0.014583422 0.001903498 -0.007584677 0.022662730 -0.005649988 0.000408494 0.001841276 -0.005464469 -0.000992026 0.002986845 0.033010090 0.000623764 -0.009029299 0.003865614 -0.001363388 0.001281173 -0.025862773 -0.004591630 0.017877422 0.005594528 -0.010999490 -0.009363232 0.007753876 0.013109445 0.000460630 0.004196581 -0.009759290 -0.007753837 0.006197293 0.011479517 0.000871992 0.012321574 0.001569209 -0.006090518 0.006538003 -0.000811869 0.009176820 0.006123745 0.001769296 0.002623378 -0.000987889 0.000130111 0.004720068 0.000885845 -0.004169603 -0.006544038 -0.003694131 -0.004042371 -0.003670812 -0.000154161 0.001965319 -0.003601590 -0.000763375 -0.006993651 0.000413200 0.000266802 0.004314930 0.005563527 0.001908439 -0.003279625 -0.006081558 0.002331886 0.006457534 -0.002003320 -0.000331652 -0.000500866 -0.007904209 0.000468367 0.006254650 -0.004745436 -0.003291796 -0.006348154 0.000157234 -0.002227740 0.004882378 0.004703158 -0.004760228 -0.005274368 0.001042173 -0.003945690 0.003789496 0.004750902 0.002963504 -0.004984430 -0.003723812 0.003982558 0.005672123 0.000587735 0.006138224 0.000596809 -0.002888518 0.045247693 0.010659021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.332820304664 -862.332848363698 -0.000028059034 -862.332846966946 0.000001396752 -862.332848651723 -0.000001684778 -862.332848669118 -0.000000017395 -862.332848682542 -0.000000013424 -862.332848683130 -0.000000000588 -862.332848683196 -0.000000000066 -862.332848683185 0.000000000011 -862.332848683 9 8.580641198348e+02 -4.558132568244e+03 1.563815841136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818499 -18.774958 -18.731819 -14.028263 -10.038472 -10.000153 -9.973346 -9.965857 -9.924635 -9.918355 -9.912614 -9.912160 -9.910138 -9.909356 -9.909329 -9.908313 -9.907980 -9.907402 -9.907357 -1.020489 -0.946852 -0.942824 -0.866074 -0.781326 -0.745631 -0.724226 -0.707839 -0.683051 -0.676165 -0.651639 -0.600219 -0.571450 -0.548484 -0.544341 -0.540943 -0.529483 -0.519348 -0.476109 -0.462639 -0.459995 -0.451765 -0.425460 -0.420305 -0.413500 -0.404822 -0.399311 -0.391309 -0.383157 -0.377341 -0.375002 -0.372890 -0.366908 -0.353410 -0.345187 -0.337266 -0.334391 -0.329022 -0.322346 -0.317279 -0.308372 -0.304641 -0.301833 -0.295284 -0.294259 -0.270169 -0.241618 -0.228449 -0.222311 -0.219869 -0.199378 -0.061318 -0.040820 -0.039664 -0.019039 0.034085 0.054458 0.071153 0.080447 0.087057 0.089182 0.094628 0.097056 0.101835 0.116891 0.121716 0.125539 0.129943 0.130739 0.134136 0.134998 0.144483 0.149905 0.151169 0.161822 0.165379 0.169229 0.177386 0.178221 0.186486 0.194094 0.200807 0.202938 0.210314 0.217787 0.222652 0.227341 0.231525 0.245469 0.248827 0.251079 0.260706 0.267901 0.276962 0.280554 0.287043 0.294015 0.301552 0.302294 0.311234 0.314369 0.320997 0.322408 0.337669 0.344779 0.347505 0.352286 0.362716 0.365306 0.368876 0.371368 0.375179 0.384084 0.391124 0.401247 0.403484 0.408834 0.413445 0.418709 0.427536 0.432177 0.439545 0.448702 0.462534 0.479426 0.481563 0.486501 0.501301 0.508202 0.512582 0.516278 0.533328 0.561400 0.571537 0.598139 0.606211 0.609249 0.629576 0.649263 0.660249 0.669752 0.692751 0.712797 0.741374 0.742445 0.762759 0.772853 0.793458 0.811279 0.836712 0.842022 0.846292 0.870291 0.873716 0.905841 0.909781 0.913592 0.914693 0.920250 0.950953 0.954656 0.963064 0.971110 0.994051 1.006358 1.030962 1.036488 1.060509 1.082866 1.097797 1.106553 1.111047 1.121510 1.128539 1.144880 1.155200 1.180862 1.192405 1.221575 1.237427 1.297517 1.315738 1.329607 1.366183 1.413162 1.432365 1.499508 1.646667 1.672236 1.738442 22.323807 22.361801 22.429088 22.484693 22.532827 22.550548 22.554520 22.582962 22.605266 22.637455 22.642323 22.657929 22.671468 22.672315 22.774231 31.466152 41.495683 41.530749 41.557301 29.115605 29.116997 29.117597 22.045518 15.956446 15.958447 15.958077 15.958857 15.957621 15.955685 15.956192 15.957128 15.958247 15.956317 15.955565 15.956874 15.956310 15.954753 15.955393 2.484961 2.534518 2.734898 2.032538 1.468315 1.435006 1.550724 1.531409 1.630367 1.602717 1.644020 1.631370 1.489455 1.427442 1.384579 1.449255 1.535017 1.538317 1.311276 1.164467 1.346839 1.131054 1.468849 1.402554 1.431274 1.618463 1.413945 1.519503 1.378877 1.269741 1.234200 1.318699 1.401308 1.352186 1.505930 2.019775 1.258907 1.465372 1.428779 1.522007 1.277293 1.239069 1.597841 1.506215 1.198655 2.244505 2.402416 1.131730 1.728183 1.552017 2.337596 2.276258 1.366128 1.436571 2.144646 2.173985 1.314218 1.115418 1.128282 1.304642 1.337056 1.282224 1.284999 1.084648 1.207475 1.355152 1.251237 1.396793 1.267536 1.416221 1.284245 1.747858 1.221429 1.350124 1.415122 1.307038 1.520719 1.151243 1.156982 2.057774 1.337834 1.366795 1.353631 1.436482 1.810465 1.504605 1.315813 1.298556 1.492702 1.210788 1.389305 1.123442 1.372125 1.429660 1.631458 1.170223 1.250161 1.316944 1.738757 1.754624 1.521430 1.838046 1.474266 1.495429 1.599794 1.531843 1.895438 2.134993 2.181621 1.641064 2.047984 1.626510 2.349486 1.925835 1.752880 2.139583 2.071941 2.164155 1.750886 1.803110 2.196637 1.715150 1.913657 2.316127 2.145604 2.049978 3.077567 2.117995 2.187392 2.100278 2.062086 2.483238 2.351615 2.130610 2.381141 2.265903 2.153818 3.091190 1.995638 1.730904 2.165492 2.364454 2.251032 2.708405 2.371659 2.531072 2.484169 2.573490 2.667600 2.821457 2.901683 2.702401 2.831684 2.823228 2.985292 2.907351 2.911451 2.976237 2.934036 2.967631 2.910145 2.971240 3.036212 3.054010 2.619853 2.923275 2.915466 2.837980 2.629529 2.694997 2.731640 2.591168 2.723779 2.599467 2.815418 2.566067 2.703260 2.768858 2.653958 2.812044 3.198209 2.690151 2.826012 2.953092 3.421963 2.812509 2.930038 5.069834 5.123321 5.291160 57.407954 57.410229 57.404062 57.411085 57.409447 57.406379 57.407067 57.403345 57.393398 57.396981 57.375043 57.377886 57.395938 57.384020 57.381684 80.075332 105.850009 105.841351 105.844940 8.580641198348D+02 PT2329.400S Thu Aug 3 04:15:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H H H -0.225579 -0.213312 -0.195110 -0.339998 -0.257988 -0.464472 -0.534167 0.144902 0.246644 -0.392232 -0.389073 -0.283765 -0.573778 0.523134 -0.430991 -0.430267 -0.236043 -0.236737 -0.247333 0.281249 0.250938 0.247595 0.257318 0.258026 0.327318 0.214107 0.214763 0.219262 0.216799 0.222909 0.224184 0.211968 0.213333 0.241885 0.241733 0.229775 0.229807 0.233197 0.00000 -10.00015 -9.97335 -9.96586 -9.92463 -9.91836 -9.91261 -9.91216 -9.91014 -9.90936 -9.90933 -9.90831 -9.90798 -9.90740 -9.90736 -1.02049 -0.94685 -0.94282 -0.86607 -0.78133 -0.74563 -0.72423 -0.70784 -0.68305 -0.67616 -0.65164 -0.60022 -0.57145 -0.54848 -0.54434 -0.54094 -0.52948 -0.51935 -0.47611 -0.46264 -0.45999 -0.45176 -0.42546 -0.42030 -0.41350 -0.40482 -0.39931 -0.39131 -0.38316 -0.37734 -0.37500 -0.37289 -0.36691 -0.35341 -0.34519 -0.33727 -0.33439 -0.32902 -0.32235 -0.31728 -0.30837 -0.30464 -0.30183 -0.29528 -0.29426 -0.27017 -0.24162 -0.22845 -0.22231 -0.21987 -0.19938 -0.06132 -0.04082 -0.03966 -0.01904 0.03409 0.05446 0.07115 0.08045 0.08706 0.08918 0.09463 0.09706 0.10184 0.11689 0.12172 0.12554 0.12994 0.13074 0.13414 0.13500 0.14448 0.14991 0.15117 0.16182 0.16538 0.16923 0.17739 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85927 0.95078 0.89867 0.97655 1.24345 1.19458 0.15645 0.45064 0.40171 1.13252 0.85919 0.97534 0.84792 1.03625 1.30706 1.03540 0.26532 0.44502 0.33567 1.13255 0.85913 0.97913 0.85188 1.31047 1.01503 1.04710 0.44182 0.35139 0.22945 1.15918 0.83117 0.82745 0.69496 0.99773 0.98497 1.12773 0.18354 0.18119 0.36453 1.17434 0.81407 0.72921 0.63249 0.79889 0.89439 0.90907 0.01364 0.09237 0.13991 1.17429 0.81424 0.72609 0.63705 0.91592 0.83110 0.91187 0.17875 0.09339 0.16235 1.17424 0.81426 0.72656 0.63593 0.89243 0.89576 0.89983 0.15127 0.16372 0.15944 1.17462 0.81417 0.79535 0.23350 0.82804 0.87597 0.75711 0.07728 0.15301 0.13603 1.17467 0.81392 0.80972 0.24230 0.85085 0.73510 0.84359 0.04531 0.16554 0.07932 1.17427 0.81422 0.72445 0.61876 0.85731 0.92396 0.88963 0.05483 0.18389 0.13350 1.17432 0.81424 0.72493 0.62024 0.84347 0.91832 0.88729 0.05223 0.20223 0.14555 1.17444 0.81413 0.74810 0.62706 0.71341 0.96947 0.89061 0.01640 0.20684 0.11776 1.17426 0.81416 0.72093 0.69687 0.85983 0.92387 0.88976 0.07194 0.24447 0.16768 1.17443 0.81396 0.75680 0.39697 0.87491 0.89054 0.80603 -0.08797 -0.18237 0.05300 1.17440 0.81405 0.75172 0.55158 0.88990 0.90454 0.81594 0.13128 0.19796 0.18198 1.17440 0.81405 0.75173 0.55166 0.88774 0.89706 0.82559 0.10854 0.16393 0.23899 1.17442 0.81415 0.75579 0.52016 0.88367 0.90199 0.81617 0.05554 0.09557 0.21012 1.17442 0.81415 0.75579 0.52007 0.88681 0.90628 0.80880 0.07898 0.13493 0.14744 1.17442 0.81418 0.75476 0.53422 0.90095 0.88577 0.81608 0.16252 0.01655 0.18282 0.51182 0.22215 0.51226 0.24342 0.51435 0.24128 0.50765 0.23912 0.50950 0.23543 0.48895 0.18450 0.51193 0.27715 0.51190 0.27503 0.51316 0.27352 0.51313 0.27230 0.51269 0.25786 0.51250 0.25654 0.51296 0.27845 0.51295 0.27915 0.51638 0.25281 0.51641 0.25282 0.51618 0.25937 0.51619 0.25938 0.51586 0.25558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H H H -0.264510 -0.239690 -0.217938 -0.352456 -0.198370 -0.445051 -0.513426 0.154922 0.239659 -0.374827 -0.382819 -0.278229 -0.563797 0.503699 -0.413347 -0.413680 -0.227579 -0.227667 -0.242276 0.266033 0.244313 0.244372 0.253229 0.255076 0.326548 0.210925 0.213068 0.213317 0.214569 0.229449 0.230961 0.208588 0.207906 0.230811 0.230775 0.224451 0.224431 0.228560 0.00000 1.98181199e+00 -3.26869574e-01 1.36144381e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0373 -0.8308 3.4604 6.1676 -155.5043 -103.0562 -117.6197 5.4408 -23.4036 5.6941 -30.1109 22.3372 7.7737 5.4408 -23.4036 5.6941 444.6197 8.6409 1.7409 -12.9391 4.5014 87.8413 12.7442 -4.8852 -0.4602 9.7847 -18348.8908 -592.1883 -518.4652 212.3600 -1201.3798 -59.5218 19.1493 -3.6112 17.8681 -2365.8777 -2780.3459 -188.5220 106.1547 -5.3703 -5.0807 0 -862.3328487 5.982E-9 4.2E-5 -22.3867099,16.607143,5.779567,4.0451288,-17.399982,4.2334347 C01 [X(C15H19N1O3)] 1.981812 -0.3268696 1.3614438 @ 0.000140213 0.000059047 -0.000044507 -0.000123851 0.000029589 -0.000110007 0.000012960 0.000017442 -0.000086267 -0.000001836 -0.000050683 -0.000028217 -0.000065157 0.000025665 0.000031493 -0.000022989 -0.000048687 0.000005957 0.000067726 0.000003524 -0.000017750 0.000106748 0.000007141 0.000161062 -0.000003831 -0.000025497 0.000044138 0.000002516 -0.000013145 0.000018693 -0.000021246 -0.000002714 0.000004841 -0.000160160 -0.000076048 0.000136461 0.000040562 -0.000000848 -0.000010736 -0.000085164 -0.000009078 0.000054862 0.000060141 0.000007260 -0.000051882 0.000057987 0.000012239 -0.000021418 -0.000023975 -0.000004622 0.000009026 -0.000013334 -0.000002456 0.000009403 0.000006896 0.000011613 -0.000006857 0.000038892 -0.000008895 0.000002258 0.000009719 0.000009572 -0.000014068 0.000012076 0.000008465 0.000004123 -0.000013350 -0.000018426 -0.000008203 -0.000021372 0.000004670 -0.000017441 0.000000040 0.000004576 0.000011184 -0.000002912 -0.000002647 -0.000012998 -0.000004600 0.000002121 -0.000001277 0.000005716 0.000001765 -0.000009310 0.000005635 0.000008451 -0.000008097 0.000006839 0.000023052 -0.000033723 0.000019823 0.000020799 -0.000018917 -0.000000934 -0.000006110 -0.000004202 -0.000004818 0.000007493 -0.000002979 -0.000010903 -0.000005796 0.000002048 -0.000011008 -0.000000075 0.000014554 -0.000001635 0.000000888 -0.000006331 -0.000002611 0.000005907 0.000006873 0.000001198 0.000004448 -0.000001787 242.16539999999986 AuxInfo=1/0/N:19,17,18,11,10,15,16,13,6,7,12,14,5,8,9,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;;s10;s1s10;s11;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000108476 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,11,10,15,16,13,6,7,12,14,5,8,9,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;;s10;s1s10;s11;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23142.inp" -scrdir="/scratch/" chk=000108476-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108476 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000050 0.076029 0.027913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.396801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.9197619772 228 532 228 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,11,10,15,16,13,6,7,12,14,5,8,9,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;;s10;s1s10;s11;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.718043 0.000000 2.334474 4.463220 0.000000 3.693808 2.359942 2.855883 0.000000 2.399317 3.608287 2.495370 1.460975 0.000000 3.049043 3.667246 3.542992 2.368794 1.571860 0.000000 4.176438 2.513336 3.862086 2.360031 2.462785 1.547239 0.000000 4.541697 1.257248 3.605828 1.395777 2.407531 2.446949 1.540635 0.000000 1.393287 4.467119 1.249693 2.491253 1.541624 2.592134 3.348836 3.370400 0.000000 2.434771 8.095010 4.263947 6.126561 4.814315 5.206528 6.371716 6.926959 3.731010 0.000000 3.830437 9.352465 5.240501 7.457954 6.228702 6.655273 7.710531 8.238749 4.985939 1.546586 0.000000 1.498444 6.845368 2.772148 4.942948 3.799782 4.429749 5.394418 5.749453 2.456496 1.527800 2.541015 0.000000 5.008200 10.639399 6.691427 8.700269 7.376920 7.657318 8.823779 9.475895 6.289139 2.573857 1.554107 3.929092 0.000000 6.338155 11.889521 7.772881 9.999736 8.734011 9.060328 10.149021 10.766912 7.537608 3.930809 2.556219 5.097200 1.522058 0.000000 7.103685 12.436577 8.411860 10.717254 9.478050 9.654246 10.623380 11.346161 8.249395 4.772309 3.398921 5.832916 2.558749 1.418963 0.000000 7.091318 12.674095 8.414550 10.683687 9.461776 9.967447 11.092179 11.569372 8.243318 4.760957 3.400105 5.830464 2.556571 1.418924 2.437303 0.000000 8.392452 13.654793 9.541198 11.966173 10.770852 10.996206 11.917561 12.598829 9.483264 6.086770 4.632140 7.054315 3.860972 2.464325 1.413424 2.819977 0.000000 8.381910 13.871960 9.543548 11.935982 10.756434 11.272808 12.338271 12.800665 9.477919 6.077818 4.633019 7.052257 3.859529 2.464404 2.820313 1.413269 2.443549 0.000000 8.967750 14.334153 10.063870 12.534425 11.360354 11.746329 12.721882 13.282283 10.045743 6.648445 5.144552 7.595569 4.373995 2.852434 2.450289 2.450033 1.414206 1.414252 0.000000 2.565537 4.395877 3.193594 2.139692 1.105468 2.212535 3.363812 3.258015 2.143323 4.793846 6.259222 3.998341 7.284426 8.686361 9.559217 9.320795 10.867672 10.657947 11.372180 0.000000 2.679779 4.576525 3.651161 3.290810 2.223204 1.100609 2.236348 3.376535 2.661917 4.497130 5.910273 3.903420 6.833660 8.229917 8.745610 9.224543 10.099487 10.517923 10.917325 2.782453 0.000000 3.739955 4.098262 4.498248 2.880617 2.188768 1.103271 2.189379 2.975657 3.454898 5.772582 7.282710 5.188455 8.144009 9.604850 10.257023 10.492683 11.630880 11.839669 12.365137 2.355900 1.783635 0.000000 4.229644 2.909597 3.694239 2.990011 3.021723 2.220170 1.105711 2.154199 3.422937 6.247492 7.452468 5.213250 8.617147 9.855148 10.205894 10.852198 11.453506 12.034378 12.314152 4.050076 2.471867 3.079334 0.000000 5.135795 2.795409 4.963143 3.198531 3.385705 2.231073 1.101203 2.179765 4.409189 7.251160 8.613854 6.383813 9.641578 10.993088 11.428528 11.984002 12.741744 13.243430 13.597151 4.130853 2.854811 2.420649 1.781341 0.000000 4.154985 2.656038 2.977259 1.020719 2.189928 3.358194 3.328040 2.107744 2.895490 6.529325 7.783431 5.271155 9.079596 10.323617 11.102152 10.894641 12.303683 12.116229 12.777609 2.601744 4.235676 3.814537 3.865519 4.131824 0.000000 2.651317 8.065606 4.653850 6.232013 4.857555 4.905295 6.082243 6.867186 3.971720 1.107279 2.187408 2.162569 2.807500 4.229528 4.865439 5.274821 6.252237 6.576605 6.997056 4.900857 4.034724 5.414142 5.936164 6.854228 6.787963 0.000000 2.648207 8.338692 4.654543 6.201698 4.852925 5.366456 6.680640 7.144767 3.972025 1.107085 2.186691 2.162325 2.814812 4.225184 5.284761 4.838332 6.578324 6.224383 6.982449 4.578857 4.775288 5.764030 6.731254 7.533000 6.545867 1.779212 0.000000 4.147518 9.329672 5.247617 7.634075 6.483303 6.800890 7.684888 8.270989 5.156892 2.190206 1.108440 2.777610 2.183211 2.787568 3.169808 3.798769 4.343652 4.823046 5.052258 6.693894 6.001483 7.537064 7.272688 8.584366 7.995090 2.550703 3.104954 0.000000 4.149695 9.573556 5.259017 7.615708 6.484253 7.142187 8.169967 8.508639 5.164182 2.189514 1.108419 2.785308 2.182556 2.774067 3.776119 3.160907 4.797200 4.328363 5.029553 6.465006 6.522521 7.792001 7.939053 9.137504 7.798653 3.105063 2.541752 1.774903 0.000000 2.123425 6.732351 2.716217 5.125736 4.126244 4.564929 5.273276 5.712129 2.710230 2.201122 2.834415 1.105637 4.275950 5.286994 5.773438 6.143780 6.943303 7.254932 7.611309 4.581441 3.963829 5.463602 4.869923 6.260948 5.505788 2.537500 3.102886 2.616855 3.177038 0.000000 2.122214 7.061540 2.718669 5.091187 4.123683 5.063217 5.960312 6.047572 2.713118 2.201228 2.832183 1.105666 4.279635 5.281596 6.131227 5.768670 7.237847 6.932591 7.595199 4.236024 4.722806 5.815879 5.820530 7.004748 5.204684 3.103281 2.538898 3.160701 2.622615 1.791062 0.000000 5.110791 10.609825 6.936812 8.769749 7.400898 7.450986 8.610004 9.425677 6.427732 2.793339 2.177442 4.206578 1.107836 2.169452 2.712342 3.415730 4.104018 4.600463 4.879047 7.353962 6.532808 7.891836 8.384577 9.340377 9.262499 2.570431 3.139788 2.522940 3.089528 4.444016 4.797501 0.000000 5.098924 10.812848 6.937382 8.740024 7.386653 7.748096 9.032256 9.621945 6.421739 2.780424 2.177133 4.203094 1.107875 2.168108 3.417786 2.705049 4.600443 4.097409 4.875547 7.128813 6.999368 8.117742 8.957780 9.836996 9.080493 3.107522 2.564510 3.089802 2.531877 4.790872 4.454898 1.779526 0.000000 6.867688 12.019349 8.203287 10.420236 9.176415 9.189714 10.098461 10.933368 8.000467 4.650810 3.471111 5.683532 2.761272 2.178554 1.097599 3.433269 2.177047 3.917885 3.442382 9.336469 8.222465 9.799141 9.632089 10.845915 10.889161 4.517891 5.299780 3.042850 4.108511 5.496937 6.158096 2.510143 3.744322 0.000000 6.844432 12.453087 8.207826 10.358233 9.146008 9.766754 10.959211 11.341995 7.988881 4.629551 3.472725 5.678621 2.757179 2.178187 3.433057 1.097571 3.917521 2.176970 3.442219 8.896228 9.106704 10.233488 10.817239 11.865514 10.508769 5.272683 4.475772 4.130821 3.045463 6.170379 5.498386 3.738446 2.498627 4.341649 0.000000 9.084006 14.168183 10.157600 12.598853 11.425875 11.555267 12.395105 13.139422 10.135951 6.848270 5.438520 7.756481 4.735468 3.453822 2.178029 3.915992 1.096035 3.438162 2.179452 11.596756 10.620484 12.217849 11.858853 13.185161 12.974937 6.907603 7.433112 4.987050 5.688892 7.520028 8.006158 4.806669 5.550253 2.503613 5.013530 0.000000 9.066758 14.538624 10.161596 12.547893 11.401774 12.020040 13.106874 13.481998 10.127132 6.834190 5.439919 7.753225 4.733444 3.453970 3.916337 2.178089 3.438130 1.096043 2.179450 11.245332 11.319899 12.569549 12.841331 14.036971 12.657389 7.424089 6.869715 5.717258 4.975421 8.026280 7.510416 5.548909 4.798369 5.013902 2.503879 4.345952 0.000000 10.011301 15.312130 11.015343 13.542936 12.396822 12.798088 13.740604 14.283464 11.054871 7.718950 6.201524 8.615054 5.469737 3.948203 3.444262 3.444082 2.182073 2.182186 1.095771 12.424502 11.970680 13.436319 13.301707 14.623031 13.762511 8.076301 8.059691 6.056765 6.032978 8.590491 8.572041 5.955254 5.951505 4.347968 4.347954 2.513585 2.513666 0.000000 C15H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,11,10,15,16,13,6,7,12,14,5,8,9,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;;s10;s1s10;s11;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5145734 0.0842035 0.0836193 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= 11628 NPrTT= 59109 LenC2= 8992 LenP2D= 28420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.927603687431 -861.778077413301 0.149526274130 -862.175179105123 -0.397101691822 -862.139516783493 0.035662321630 -862.273948050802 -0.134431267309 -862.331271076241 -0.057323025439 -862.332210564121 -0.000939487880 -862.332788953612 -0.000578389491 -862.332812754211 -0.000023800599 -862.332852273629 -0.000039519418 -862.332849437472 0.000002836157 -862.332852779927 -0.000003342455 -862.332852807673 -0.000000027746 -862.332852854768 -0.000000047095 -862.332852858116 -0.000000003348 -862.332852858322 -0.000000000206 -862.332852858330 -0.000000000008 -862.332852858324 0.000000000006 -862.332852858 18 8.580640046237e+02 -4.558132366750e+03 1.563815747291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790350. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.81D+02 7.10D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D+02 2.08D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.37D-01 6.41D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.99D-04 1.29D-03. 69 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.85D-08 1.36D-05. 4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.76D-12 1.20D-07. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 6.23D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 530 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.633 10.080 148.860 7.033 -9.958 134.109 337.895 22.107 279.162 8.907 -25.737 258.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2292.900S Thu Aug 3 04:25:29 2017 -18.81850 -18.77496 -18.73182 -14.02826 -10.03848 -10.00015 -9.97335 -9.96586 -9.92463 -9.91836 -9.91261 -9.91216 -9.91014 -9.90936 -9.90934 -9.90831 -9.90799 -9.90741 -9.90736 -1.02049 -0.94685 -0.94282 -0.86607 -0.78134 -0.74563 -0.72422 -0.70784 -0.68305 -0.67617 -0.65164 -0.60022 -0.57145 -0.54849 -0.54434 -0.54094 -0.52948 -0.51935 -0.47611 -0.46265 -0.46000 -0.45176 -0.42546 -0.42030 -0.41350 -0.40482 -0.39931 -0.39131 -0.38316 -0.37734 -0.37500 -0.37289 -0.36690 -0.35341 -0.34519 -0.33726 -0.33439 -0.32902 -0.32235 -0.31728 -0.30837 -0.30464 -0.30183 -0.29528 -0.29426 -0.27017 -0.24162 -0.22845 -0.22231 -0.21987 -0.19938 -0.06132 -0.04082 -0.03967 -0.01904 0.03409 0.05446 0.07115 0.08044 0.08705 0.08918 0.09462 0.09706 0.10183 0.11689 0.12171 0.12554 0.12995 0.13074 0.13414 0.13500 0.14449 0.14990 0.15117 0.16182 0.16538 0.16924 0.17739 0.17822 0.18649 0.19410 0.20081 0.20294 0.21031 0.21779 0.22265 0.22734 0.23153 0.24547 0.24885 0.25107 0.26070 0.26791 0.27695 0.28053 0.28704 0.29401 0.30154 0.30229 0.31123 0.31437 0.32101 0.32241 0.33768 0.34479 0.34751 0.35228 0.36272 0.36530 0.36888 0.37137 0.37517 0.38408 0.39109 0.40120 0.40350 0.40883 0.41345 0.41870 0.42752 0.43216 0.43954 0.44870 0.46253 0.47942 0.48157 0.48650 0.50127 0.50820 0.51257 0.51628 0.53334 0.56139 0.57153 0.59813 0.60620 0.60924 0.62957 0.64927 0.66029 0.66975 0.69275 0.71280 0.74138 0.74244 0.76276 0.77285 0.79345 0.81130 0.83672 0.84201 0.84627 0.87030 0.87371 0.90585 0.90980 0.91360 0.91469 0.92026 0.95096 0.95466 0.96307 0.97110 0.99405 1.00636 1.03097 1.03650 1.06052 1.08287 1.09780 1.10653 1.11105 1.12152 1.12854 1.14488 1.15520 1.18086 1.19241 1.22157 1.23743 1.29752 1.31575 1.32961 1.36618 1.41315 1.43237 1.49952 1.64667 1.67223 1.73844 22.32380 22.36180 22.42909 22.48469 22.53282 22.55054 22.55453 22.58296 22.60527 22.63745 22.64234 22.65793 22.67146 22.67231 22.77422 31.46615 41.49568 41.53075 41.55730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H H H -0.264525 -0.239694 -0.217947 -0.352401 -0.198404 -0.445077 -0.513320 0.154875 0.239634 -0.374806 -0.382827 -0.278254 -0.563713 0.503703 -0.413271 -0.413820 -0.227626 -0.227608 -0.242292 0.266059 0.244312 0.244380 0.253215 0.255052 0.326548 0.210920 0.213069 0.213334 0.214558 0.229467 0.230957 0.208574 0.207881 0.230813 0.230786 0.224482 0.224400 0.228569 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 O O N C C C C C C C C C C C C C C C -0.264525 -0.239694 -0.217947 -0.025853 0.067654 0.043614 -0.005053 0.154875 0.239634 0.049183 0.045065 0.182169 -0.147258 0.503703 -0.182458 -0.183034 -0.003144 -0.003208 -0.013723 0.00000 -1.97841528e+00 4.76601459e-01 1.32181832e+00 2.35632884e+02 1.00801676e+01 1.48859655e+02 7.03254183e+00 -9.95830168e+00 1.34108561e+02 -9.6771 -4.9303 -0.0005 -0.0002 0.0007 2.5717 6.3421 18.9104 23.9698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9049 18.3967 23.0364 30.5350 38.1001 62.4817 74.8206 97.1139 98.8285 118.3804 163.8490 173.4433 190.2929 260.1056 312.7511 319.6675 332.6761 369.6573 403.2896 431.5116 464.9271 495.3323 514.4615 578.8957 584.0083 618.5267 625.6480 635.2038 682.3820 705.6161 743.9113 759.4225 777.7064 788.9143 798.2018 811.7965 844.8208 853.4190 876.8202 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