Gaussian 09 GINC-KIMIK2101 CBGUSER 000147417 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1812999999999 0 1 AuxInfo=1/0/N:18,17,16,15,14,9,4,11,12,6,13,3,10,7,5,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2s6;s3;s7;s7s9;s5;s10;s12s13;s10;s13;s15;s16s17;s4;s4;s6;s6;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10274.inp" -scrdir="/scratch/" chk=000147417.chk nprocshared=8 mem=21GB #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 000147417 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 8 3 5 8 4 9 6 19 20 7 12 8 21 22 10 11 11 23 13 15 24 14 25 14 16 26 17 27 18 28 18 29 30 1.218 1.3903 1.4079 1.4689 1.4936 1.3781 1.5297 1.0949 1.0949 1.4242 1.405 1.5089 1.0942 1.0943 1.442 1.4251 1.3978 1.0852 1.4181 1.4187 1.0874 1.3916 1.0856 1.3942 1.4057 1.0886 1.3978 1.0869 1.3908 1.0887 1.3855 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 3 6 6 19 2 2 7 4 4 4 8 8 21 5 5 10 1 1 2 3 3 11 7 7 13 7 7 9 5 5 14 10 10 14 12 12 13 10 10 17 13 13 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 8 8 4 9 9 6 19 20 19 20 20 7 12 12 8 21 22 21 22 22 10 11 11 2 6 6 11 23 23 13 15 15 9 24 24 14 25 25 14 16 16 13 26 26 17 27 27 18 28 28 18 29 29 17 30 30 122.9259 106.5067 130.5673 114.0593 119.9324 126.0084 104.0037 111.0091 111.0238 110.8365 110.841 109.0714 118.0777 122.9603 118.9621 105.3903 111.0672 111.0668 109.7426 109.762 109.7265 119.5242 117.3845 123.0913 125.6187 124.3415 110.0398 118.668 121.1097 120.2223 119.3604 124.2946 116.345 123.0115 120.8662 116.1223 121.3831 121.5678 117.0491 119.8718 120.8082 119.32 120.8983 118.3733 120.7284 122.3533 121.1907 116.456 121.0374 120.5491 118.4135 119.972 119.9099 120.1181 119.4841 120.2131 120.3027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 3 3 8 8 3 3 5 5 2 2 2 9 9 9 2 2 4 4 3 3 3 19 19 19 20 20 20 2 2 12 12 2 2 7 7 4 4 21 21 22 22 5 5 11 11 5 5 10 10 3 3 23 23 7 7 15 15 7 7 13 13 5 5 25 25 10 10 16 16 10 10 14 14 10 10 27 27 13 13 28 28 15 15 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 9 4 9 7 12 7 12 1 6 1 6 6 19 20 6 19 20 11 23 11 23 8 21 22 8 21 22 8 21 22 10 11 10 11 14 25 14 25 1 2 1 2 1 2 13 15 13 15 9 24 9 24 7 24 7 24 14 16 14 16 17 27 17 27 13 26 13 26 12 26 12 26 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 179.9637 0.0003 -0.041 179.9956 -0.0052 179.9902 -179.9993 -0.0039 179.9712 -0.0629 -0.0339 179.9319 0.1239 -119.117 119.3775 -179.9154 60.8437 -60.6618 0.0093 179.9827 -179.9494 0.024 -0.1497 118.633 -118.9554 119.2088 -122.0085 0.4031 -119.5279 -0.7452 121.6664 -179.9953 0.0004 0.0092 -179.9952 -179.9999 0.0003 -0.0045 179.9957 -179.8974 0.1363 60.4391 -119.5272 -60.2242 119.8095 -0.0046 179.9856 180.0 -0.0098 0.0094 179.9984 -179.9951 -0.0061 -0.0144 179.9962 -179.9881 0.0225 -0.0047 180.0 -179.9957 0.009 -179.9948 0.0104 -0.0043 -179.9991 -0.005 -179.9955 179.9948 0.0043 0.0096 179.9999 -179.9951 -0.0048 -0.0096 179.9939 179.9951 -0.0014 -0.0002 179.9972 179.9949 -0.0078 0.0049 -179.9937 -179.9986 0.0028 0.0 179.9986 -179.9973 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7987 LenP2D= 26960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.70D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00543 0.00869 0.01443 0.01571 0.01726 0.01736 0.01797 0.01828 0.01874 0.01935 0.01949 0.01966 0.01991 0.02064 0.02107 0.02109 0.02126 0.02140 0.02184 0.02191 0.02206 0.02248 0.02255 0.03924 0.04094 0.05488 0.05864 0.08009 0.08443 0.08593 0.10849 0.13233 0.16000 0.16000 0.16000 0.16000 0.16008 0.16040 0.16149 0.22000 0.22268 0.22580 0.22710 0.22767 0.23790 0.24542 0.24780 0.24927 0.24997 0.25326 0.26528 0.28712 0.30558 0.32560 0.33806 0.34255 0.34295 0.34327 0.34507 0.34969 0.35002 0.35143 0.35270 0.35292 0.35320 0.35336 0.35391 0.37379 0.38650 0.39122 0.40185 0.40974 0.41901 0.43040 0.44068 0.44552 0.45338 0.45481 0.45823 0.46057 0.47160 0.47642 0.49547 0.92415 RFO step: Lambda=-2.63477444D-06. 1 2 0.00094404 0.00000049 0.00000029 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.38894 2.66235 2.71458 2.81327 2.87761 2.67873 2.93555 2.09037 2.09032 2.72999 2.72849 2.91968 2.08827 2.08818 2.76909 2.70737 2.65109 2.07071 2.72926 2.70153 2.06824 2.61407 2.06648 2.72866 2.70192 2.07271 2.64850 2.06830 2.64344 2.07213 2.69283 2.07048 2.06985 2.12718 1.90917 2.24684 1.95851 2.09361 2.23106 1.82236 1.93706 1.93742 1.95504 1.95535 1.85859 2.06089 2.12620 2.09609 1.85458 1.97125 1.97175 1.90186 1.90227 1.86093 2.08245 2.06849 2.13224 2.23216 2.17087 1.88016 2.07993 2.10546 2.09780 2.07513 2.14951 2.05854 2.13627 2.08355 2.06337 2.10043 2.05912 2.12364 2.08900 2.08990 2.10429 2.12326 2.09674 2.06318 2.11844 2.09692 2.06782 2.11197 2.07002 2.10119 2.10174 2.09041 2.09104 2.08578 2.10238 2.09502 3.14134 -0.00010 -0.00023 3.14150 0.00009 -3.14151 -3.14152 0.00006 3.14129 -0.00094 -0.00028 3.14067 0.00129 -2.10832 2.11146 -3.14047 1.03311 -1.03029 0.00005 -3.14152 -3.14138 0.00025 -0.00177 2.08243 -2.08676 2.09583 -2.10315 0.01084 -2.09997 -0.01577 2.09822 3.14158 -0.00002 0.00000 3.14158 -3.14157 0.00006 0.00001 -3.14154 -3.14050 0.00170 1.01370 -2.12728 -1.01070 2.13150 -0.00001 3.14156 -3.14159 -0.00002 -0.00004 3.14154 3.14154 -0.00006 0.00003 -3.14155 3.14159 0.00001 0.00000 3.14158 -3.14157 0.00001 -3.14158 0.00000 -0.00001 3.14157 -0.00001 3.14159 3.14153 -0.00005 0.00001 3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00000 -0.00032 0.00011 -0.00006 -0.00033 -0.00016 -0.00021 -0.00032 -0.00005 -0.00004 -0.00019 0.00005 -0.00022 -0.00009 -0.00008 0.00030 0.00028 0.00007 -0.00006 -0.00030 0.00024 -0.00014 0.00008 -0.00003 -0.00005 0.00008 -0.00008 0.00003 -0.00014 -0.00005 -0.00005 -0.00014 -0.00007 -0.00005 -0.00007 -0.00016 0.00023 0.00002 0.00006 -0.00009 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00015 -0.00021 0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00013 0.00015 -0.00004 -0.00010 0.00014 -0.00003 -0.00001 0.00004 -0.00008 0.00026 -0.00018 0.00002 0.00009 -0.00011 -0.00006 0.00006 -0.00001 0.00015 0.00017 -0.00032 -0.00005 0.00004 0.00001 0.00006 0.00007 -0.00013 -0.00004 0.00012 -0.00008 0.00000 0.00007 -0.00006 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00025 -0.00031 0.00002 -0.00044 -0.00041 0.00043 0.00045 -0.00007 0.00052 -0.00091 0.00038 -0.00002 0.00013 0.00007 -0.00028 -0.00016 0.00022 -0.00011 -0.00035 0.00047 0.00000 -0.00047 0.00047 -0.00012 -0.00012 0.00024 -0.00035 0.00093 -0.00058 0.00007 0.00049 -0.00056 -0.00032 0.00008 0.00024 0.00062 0.00062 -0.00124 -0.00022 0.00042 -0.00019 0.00021 0.00040 -0.00061 -0.00021 0.00060 -0.00039 0.00000 0.00048 -0.00048 -0.00003 0.00040 -0.00036 -0.00020 -0.00009 -0.00031 -0.00020 0.00007 0.00000 0.00020 0.00014 -0.00090 0.00070 -0.00102 0.00058 -0.00020 -0.00050 0.00013 -0.00032 -0.00062 0.00001 0.00005 -0.00005 0.00017 0.00007 0.00061 0.00033 0.00077 0.00033 0.00005 0.00049 0.00085 0.00057 0.00101 -0.00003 0.00000 0.00003 0.00006 0.00003 0.00001 -0.00003 -0.00006 0.00072 -0.00080 0.00074 -0.00079 0.00071 -0.00082 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00006 0.00001 -0.00005 0.00011 0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00004 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 2.38872 2.66262 2.71449 2.81225 2.87711 2.67838 2.93439 2.09026 2.09022 2.72945 2.72878 2.91899 2.08804 2.08798 2.76981 2.70802 2.65118 2.07053 2.72848 2.70209 2.06789 2.61414 2.06639 2.72869 2.70213 2.07248 2.64853 2.06794 2.64330 2.07200 2.69262 2.07029 2.06972 2.12680 1.90864 2.24775 1.95857 2.09387 2.23075 1.82238 1.93662 1.93701 1.95547 1.95580 1.85851 2.06142 2.12529 2.09648 1.85456 1.97138 1.97182 1.90158 1.90212 1.86115 2.08234 2.06814 2.13271 2.23216 2.17039 1.88063 2.07981 2.10534 2.09804 2.07478 2.15044 2.05796 2.13634 2.08404 2.06281 2.10011 2.05919 2.12388 2.08963 2.09051 2.10305 2.12304 2.09715 2.06299 2.11865 2.09732 2.06722 2.11176 2.07063 2.10080 2.10174 2.09088 2.09056 2.08575 2.10278 2.09466 3.14115 -0.00020 -0.00054 3.14130 0.00016 -3.14151 -3.14132 0.00020 3.14039 -0.00024 -0.00131 3.14125 0.00108 -2.10882 2.11159 -3.14079 1.03249 -1.03028 0.00010 -3.14157 -3.14120 0.00032 -0.00116 2.08276 -2.08599 2.09616 -2.10310 0.01133 -2.09912 -0.01520 2.09923 3.14155 -0.00002 0.00003 -3.14154 -3.14154 0.00007 -0.00002 3.14159 -3.13978 0.00090 1.01444 -2.12807 -1.00999 2.13069 -0.00002 3.14157 3.14156 -0.00004 -0.00007 3.14157 3.14154 0.00000 0.00004 3.14158 -3.14148 0.00006 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14158 0.00000 -3.14159 3.14157 -0.00002 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000092 0.004908 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.411236e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 8 3 5 8 4 9 6 19 20 7 12 8 21 22 10 11 11 23 13 15 24 14 25 14 16 26 17 27 18 28 18 29 30 1.2642 1.4089 1.4365 1.4887 1.5228 1.4175 1.5534 1.1062 1.1061 1.4447 1.4439 1.545 1.1051 1.105 1.4653 1.4327 1.4029 1.0958 1.4443 1.4296 1.0945 1.3833 1.0935 1.4439 1.4298 1.0968 1.4015 1.0945 1.3988 1.0965 1.425 1.0957 1.0953 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 5 2 2 4 3 3 3 6 6 19 2 2 7 4 4 4 8 8 21 5 5 10 1 1 2 3 3 11 7 7 13 7 7 9 5 5 14 10 10 14 12 12 13 10 10 17 13 13 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 8 8 4 9 9 6 19 20 19 20 20 7 12 12 8 21 22 21 22 22 10 11 11 2 6 6 11 23 23 13 15 15 9 24 24 14 25 25 14 16 16 13 26 26 17 27 27 18 28 28 18 29 29 17 30 30 121.8783 109.3871 128.7346 112.2146 119.9552 127.8302 104.4135 110.9856 111.0062 112.0153 112.0334 106.4891 118.0803 121.8224 120.0973 106.2597 112.9445 112.9727 108.9683 108.9923 106.6232 119.3155 118.5159 122.1686 127.8936 124.3815 107.725 119.171 120.6337 120.1952 118.8964 123.1578 117.9458 122.3993 119.3786 118.2222 120.3456 117.9787 121.6757 119.6911 119.7422 120.5667 121.654 120.1342 118.2117 121.3778 120.1448 118.4774 121.007 118.6036 120.3895 120.4207 119.7716 119.8076 119.5066 120.4574 120.036 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 5 8 8 3 3 8 8 3 3 5 5 2 2 2 9 9 9 2 2 4 4 3 3 3 19 19 19 20 20 20 2 2 12 12 2 2 7 7 4 4 21 21 22 22 5 5 11 11 5 5 10 10 3 3 23 23 7 7 15 15 7 7 13 13 5 5 25 25 10 10 16 16 10 10 14 14 10 10 27 27 13 13 28 28 15 15 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 9 4 9 7 12 7 12 1 6 1 6 6 19 20 6 19 20 11 23 11 23 8 21 22 8 21 22 8 21 22 10 11 10 11 14 25 14 25 1 2 1 2 1 2 13 15 13 15 9 24 9 24 7 24 7 24 14 16 14 16 17 27 17 27 13 26 13 26 12 26 12 26 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 179.9856 -0.006 -0.0134 179.995 0.0051 -179.9953 -179.996 0.0036 179.9827 -0.054 -0.0163 179.947 0.0737 -120.7979 120.9776 -179.9355 59.1929 -59.0315 0.0026 -179.9956 -179.9876 0.0142 -0.1011 119.3147 -119.5627 120.0825 -120.5016 0.6209 -120.3192 -0.9033 120.2192 179.9995 -0.001 -0.0001 -180.0006 -179.9989 0.0036 0.0007 180.0032 -179.9377 0.0974 58.0809 -121.884 -57.9091 122.126 -0.0004 179.9983 180.0002 -0.0011 -0.0022 179.997 179.9972 -0.0036 0.0014 180.0022 -180.0004 0.0004 0.0003 179.9994 -179.9985 0.0006 -179.9994 0.0001 -0.0007 179.9987 -0.0008 -180.0 179.9966 -0.0027 0.0003 -180.0004 -179.9988 0.0005 -0.0001 180.0002 179.999 -0.0007 0.0003 180.0001 -179.9992 0.0006 -0.0003 -180.0 179.9994 -0.0003 0.0002 -180.0001 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:18,17,16,15,14,9,4,11,12,6,13,3,10,7,5,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2s6;s3;s7;s7s9;s5;s10;s12s13;s10;s13;s15;s16s17;s4;s4;s6;s6;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392755 0.000000 3.466863 1.390346 0.000000 3.594939 2.420127 1.493579 0.000000 3.094893 1.407875 2.458275 3.757973 0.000000 2.415393 2.440018 2.382524 1.529679 3.821608 0.000000 4.490208 2.428573 2.835349 4.321512 1.424210 4.813559 0.000000 1.218023 1.468914 2.291576 2.417020 2.613368 1.508942 3.851054 0.000000 4.722650 2.396702 1.378063 2.559284 2.843252 3.728866 2.481006 3.605595 0.000000 5.514310 3.749737 4.277340 5.762235 2.476265 6.180942 1.442011 5.082188 3.809206 0.000000 5.109637 2.742460 2.387676 3.806973 2.434458 4.726918 1.425147 4.186878 1.397779 2.520809 0.000000 3.049749 2.471497 3.751805 4.885544 1.404954 4.579116 2.437234 3.128180 4.248194 2.815258 3.720395 0.000000 5.454095 4.246679 5.119561 6.534551 2.839133 6.647462 2.468910 5.335899 4.949586 1.418068 3.795253 2.423353 0.000000 4.383514 3.741369 4.896805 6.155846 2.438568 5.957512 2.819870 4.518655 5.109489 2.433912 4.243920 1.391569 1.394156 0.000000 6.886367 4.957095 5.214316 6.702004 3.804906 7.332131 2.529359 6.361693 4.417313 1.418738 3.019570 4.231400 2.410263 3.697400 0.000000 6.747504 5.652251 6.499873 7.930180 4.244541 8.047430 3.763832 6.713509 6.226512 2.455392 4.974593 3.698514 1.405737 2.416435 2.768379 0.000000 7.944132 6.201442 6.573816 8.066151 4.942324 8.616972 3.808317 7.549828 5.814701 2.467658 4.417076 5.068399 2.797527 4.191281 1.397845 2.398094 0.000000 7.885385 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0.000000 3.589069 1.408853 0.000000 3.698792 2.434315 1.522763 0.000000 3.166389 1.436494 2.487167 3.799977 0.000000 2.488203 2.450291 2.430961 1.553426 3.858422 0.000000 4.586015 2.470666 2.861613 4.374457 1.444650 4.868757 0.000000 1.264170 1.488720 2.365080 2.478760 2.637428 1.545028 3.901782 0.000000 4.869992 2.447165 1.417525 2.641206 2.875304 3.822047 2.484864 3.707608 0.000000 5.611096 3.812255 4.326937 5.838148 2.511411 6.255204 1.465341 5.143511 3.829965 0.000000 5.244593 2.804797 2.432303 3.886714 2.473004 4.814108 1.432676 4.277263 1.402897 2.536776 0.000000 3.066611 2.517042 3.811343 4.943551 1.443852 4.613425 2.502742 3.130018 4.319154 2.886298 3.798424 0.000000 5.518465 4.306884 5.177447 6.611023 2.870579 6.713293 2.505684 5.377847 4.990379 1.444260 3.833801 2.468799 0.000000 4.387124 3.773602 4.939979 6.203687 2.452830 5.983047 2.867717 4.512279 5.156788 2.497358 4.299331 1.383308 1.443945 0.000000 6.991549 5.016127 5.250926 6.769318 3.842350 7.403958 2.546069 6.427317 4.412961 1.429588 3.010065 4.314322 2.462680 3.787120 0.000000 6.832832 5.736658 6.578016 8.029167 4.300293 8.138066 3.815950 6.779932 6.279376 2.485777 5.021277 3.767504 1.429796 2.495818 2.823617 0.000000 8.041399 6.262278 6.613939 8.136119 4.979143 8.689686 3.826047 7.612161 5.814121 2.468695 4.411271 5.145382 2.837271 4.281214 1.401524 2.439442 0.000000 7.977878 6.572697 7.193131 8.700160 5.170763 9.020196 4.332207 7.770575 6.628667 2.867425 5.259661 4.930246 2.462058 3.779699 2.453026 1.398848 1.424982 0.000000 4.413072 3.187081 2.179208 1.106177 4.477490 2.219241 4.923017 3.246502 2.985049 6.368617 4.285200 5.647331 7.211934 6.872560 7.205518 8.610173 8.581800 9.216718 0.000000 4.415269 3.188406 2.179446 1.106148 4.478814 2.219445 4.923733 3.248320 2.984425 6.369428 4.285111 5.649085 7.213200 6.874221 7.205943 8.611429 8.582355 9.217658 1.772507 0.000000 2.807515 3.197836 3.203964 2.229960 4.543099 1.105063 5.582824 2.172144 4.543537 6.940864 5.542952 5.186274 7.343146 6.550658 8.100059 8.752832 9.369390 9.666359 2.983500 2.399258 0.000000 2.806889 3.199698 3.205947 2.230274 4.545351 1.105018 5.585554 2.172422 4.546025 6.943702 5.545776 5.188133 7.345728 6.552777 8.103112 8.755487 9.372472 9.669270 2.399401 2.982440 1.772256 0.000000 5.774483 3.443780 2.189300 2.921401 3.971043 4.350015 3.472611 4.553761 1.095771 4.707130 2.171440 5.414885 5.962963 6.225867 5.054332 7.189475 6.441433 7.399282 3.012069 3.010448 5.007906 5.010261 0.000000 6.335343 3.899133 3.415928 4.781159 3.466115 5.837019 2.188351 5.368838 2.148988 2.764665 1.094465 4.685307 4.196641 4.955248 2.673932 5.164945 4.021392 5.105964 5.070528 5.070069 6.550257 6.553236 2.471637 0.000000 2.297400 2.726258 4.131126 4.984372 2.182196 4.315227 3.478271 2.770222 4.928816 3.979538 4.653573 1.093532 3.469502 2.167491 5.407825 4.661311 6.214717 5.907652 5.712285 5.714338 4.787239 4.788428 6.008856 5.618741 0.000000 4.802087 4.667494 5.919402 7.097193 3.451102 6.703513 3.964446 5.177612 6.228452 3.479134 5.396159 2.154062 2.187555 1.096829 4.648386 2.702542 4.894661 4.097627 7.779276 7.781131 7.206994 7.208855 7.305222 6.035849 2.508237 0.000000 7.380649 5.175389 5.110645 6.582189 4.226080 7.428473 2.794781 6.650131 4.036087 2.193893 2.695737 4.986258 3.463147 4.684089 1.094496 3.917740 2.150584 3.434467 6.931813 6.931825 8.134920 8.138043 4.468479 1.996848 6.062821 5.621558 0.000000 7.067669 6.330956 7.316271 8.708067 4.912975 8.646281 4.682776 7.204293 7.167562 3.471215 5.976016 4.083662 2.178956 2.703659 3.920083 1.096526 3.439452 2.170494 9.320932 9.322417 9.217696 9.220147 8.126084 6.205728 4.793931 2.445711 5.014260 0.000000 9.065516 7.176725 7.388732 8.898853 5.957533 9.569458 4.709109 8.570960 6.445861 3.457067 5.060275 6.217225 3.932924 5.376866 2.165570 3.430567 1.095653 2.187059 9.290316 9.290648 10.255268 10.258456 6.934843 4.463616 7.293689 5.972492 2.467457 4.344439 0.000000 8.963857 7.649774 8.288370 9.794673 6.237680 10.093517 5.427525 8.816690 7.709540 3.962709 6.331604 5.899483 3.456415 4.664075 3.442345 2.170213 2.189249 1.095320 10.307428 10.308396 10.729304 10.732230 8.455553 6.115997 6.826133 4.795092 4.330937 2.508770 2.517877 0.000000 1.0558087 0.2718712 0.2167869 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= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7961 LenP2D= 26787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -729.019020617838 -729.109407324013 -0.090386706175 -729.194426363841 -0.085019039828 -726.962325693273 2.232100670568 -729.052470784260 -2.090145090987 -729.268421980186 -0.215951195926 -729.278268825221 -0.009846845035 -729.280573103671 -0.002304278450 -729.280833288553 -0.000260184882 -729.280840112888 -0.000006824334 -729.280933034534 -0.000092921646 -729.280932201887 0.000000832646 -729.280933397441 -0.000001195554 -729.280933434505 -0.000000037064 -729.280933454789 -0.000000020284 -729.280933457973 -0.000000003184 -729.280933458029 -0.000000000056 -729.280933458019 0.000000000010 -729.280933458023 -0.000000000005 -729.280933458 19 7.268026162502e+02 -4.051974616053e+03 1.418062144304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70136391e-01 -1.37136506e+00 -4.54370314e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000778785 0.072649877 0.000053444 -0.018588149 -0.004855877 -0.000006776 -0.005673812 0.000195986 0.000038916 -0.006445481 0.000239084 -0.000089797 0.000627607 -0.005249064 -0.000006040 -0.007283429 -0.008971380 0.000115633 -0.004090986 -0.014375350 0.000007529 0.007419264 -0.030914730 -0.000073219 0.019986894 -0.017755556 0.000022546 0.008465186 -0.013660006 0.000014895 0.003551051 -0.008699059 -0.000027258 0.017514444 0.033517020 -0.000003400 0.013591313 -0.001767062 -0.000015581 -0.035950085 0.018954979 0.000009838 0.001182059 -0.011335457 -0.000011878 0.018406342 0.002348584 0.000006820 -0.009803631 -0.022296217 0.000006225 0.011040348 0.022744384 -0.000002454 -0.002711786 -0.007013607 0.002855515 -0.002712109 -0.007037075 -0.002805686 -0.005544568 0.005569804 -0.002144378 -0.005542761 0.005595638 0.002061280 -0.001632664 -0.006956369 -0.000010386 0.006805539 -0.001928672 0.000004147 -0.008729291 -0.000282444 0.000003254 0.003961939 0.003777148 -0.000004659 -0.004803627 -0.004858714 0.000003540 -0.002080458 0.005929029 0.000000614 0.003294229 -0.005414879 -0.000000859 0.006525407 0.001849986 -0.000001824 0.072649877 0.012381245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.298457205931 -729.298495513634 -0.000038307703 -729.298484452044 0.000011061590 -729.298497984375 -0.000013532331 -729.298498494678 -0.000000510303 -729.298498521381 -0.000000026703 -729.298498529150 -0.000000007769 -729.298498530196 -0.000000001046 -729.298498530270 -0.000000000074 -729.298498530286 -0.000000000016 -729.298498530 10 7.255580348756e+02 -4.016969078122e+03 1.401285522771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 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 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 -18.748338 -9.984094 -9.930191 -9.928587 -9.928355 -9.926122 -9.923373 -9.921946 -9.918453 -9.916962 -9.916077 -9.913500 -9.912705 -9.912364 -9.911302 -9.910987 -9.907797 -9.903147 -0.941705 -0.814014 -0.790900 -0.754341 -0.734672 -0.698628 -0.695225 -0.659723 -0.652140 -0.618439 -0.574746 -0.565759 -0.562099 -0.533978 -0.496589 -0.483788 -0.457525 -0.453956 -0.430342 -0.427017 -0.421948 -0.405630 -0.391646 -0.390436 -0.378404 -0.368088 -0.365681 -0.352217 -0.352003 -0.348195 -0.337653 -0.332755 -0.326004 -0.322205 -0.301726 -0.300482 -0.292524 -0.285370 -0.257339 -0.244883 -0.211377 -0.201398 -0.195749 -0.099160 -0.072753 -0.050865 -0.029227 0.008769 0.025168 0.079115 0.084522 0.087140 0.090116 0.103408 0.110463 0.123322 0.126189 0.133810 0.135225 0.139917 0.153850 0.159244 0.165598 0.180416 0.187434 0.204603 0.208938 0.209517 0.214304 0.220430 0.226682 0.240455 0.243959 0.247333 0.252837 0.253126 0.259623 0.265917 0.275534 0.289959 0.290672 0.295269 0.304208 0.316552 0.324118 0.325935 0.329809 0.333626 0.342861 0.348662 0.348920 0.354904 0.361095 0.363812 0.370316 0.371669 0.384332 0.386231 0.391654 0.392844 0.396473 0.407340 0.413133 0.415909 0.420560 0.428014 0.447522 0.452678 0.471785 0.479429 0.480905 0.491458 0.502934 0.508974 0.517151 0.532072 0.539508 0.557445 0.559049 0.573376 0.599142 0.606443 0.610342 0.610470 0.641814 0.649754 0.654406 0.669555 0.703889 0.709940 0.739534 0.778909 0.788046 0.825864 0.833357 0.836821 0.859214 0.880108 0.898719 0.933929 0.945828 0.951385 0.954971 0.962285 0.978282 0.998737 1.008002 1.023937 1.042265 1.056993 1.072210 1.121297 1.131923 1.157184 1.167852 1.168999 1.186949 1.203787 1.216570 1.256635 1.282209 1.306420 1.354069 1.418601 1.445888 1.472442 1.524255 1.726045 22.247399 22.450282 22.509930 22.535126 22.568758 22.583120 22.590864 22.613119 22.646534 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85916 0.97456 0.86920 1.34052 1.05554 0.97341 0.44248 0.21619 0.36034 1.17431 0.81370 0.74649 0.50124 0.91490 0.91450 0.79173 -0.03536 0.02421 0.24441 1.17443 0.81374 0.75978 0.43453 0.90851 0.93235 0.72930 -0.09575 -0.18150 0.20525 1.17424 0.81421 0.72096 0.65388 0.86609 0.88597 0.93171 0.10934 0.14235 0.24192 1.17435 0.81372 0.75338 0.47524 0.91528 0.92509 0.76097 -0.17049 -0.16410 0.20397 1.17425 0.81416 0.72376 0.65065 0.89706 0.85145 0.93231 0.15749 0.06599 0.25153 1.17433 0.81374 0.74905 0.48471 0.91341 0.91534 0.77782 -0.17033 -0.15527 0.22140 1.17466 0.81369 0.79036 0.35903 0.91640 0.86788 0.66751 0.12606 0.07082 0.17583 1.17435 0.81402 0.74672 0.56667 0.91827 0.93753 0.77064 0.09823 0.16820 0.24552 1.17434 0.81373 0.74952 0.48811 0.91218 0.91813 0.77387 -0.09119 -0.13194 0.21851 1.17439 0.81395 0.75366 0.55841 0.93646 0.93148 0.73833 0.15831 0.11271 0.23861 1.17435 0.81395 0.74971 0.58855 0.94916 0.92965 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0.000009362 -0.000201224 0.000425661 0.000000036 0.000013331 -0.000236997 -0.000060703 -0.000230677 -0.000038977 -0.000002956 0.000079697 0.000366048 0.000000317 0.000047758 -0.000186892 -0.000001331 -0.000248064 0.000071912 0.000001375 -0.000267265 -0.000628640 -0.000000086 0.000261161 0.000207310 -0.000000125 0.000106022 -0.000075445 -0.000000495 -0.000036069 0.000269324 -0.000000252 0.000081653 -0.000037365 0.000000084 -0.000008432 0.000000483 -0.000000064 0.000058669 -0.000008036 -0.000031906 0.000060688 -0.000006015 0.000024210 0.000082318 -0.000039946 0.000043835 0.000076737 -0.000046444 -0.000034243 0.000006822 0.000064267 0.000001657 -0.000155523 0.000047270 0.000000850 0.000040717 -0.000004467 -0.000001338 -0.000022364 -0.000079165 0.000000234 0.000137882 0.000109515 -0.000000359 0.000069919 -0.000067555 -0.000000077 0.000007496 0.000104598 0.000000066 -0.000036770 -0.000042600 0.000000000 220.1812999999999 AuxInfo=1/0/N:18,17,16,15,14,9,4,11,12,6,13,3,10,7,5,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2s6;s3;s7;s7s9;s5;s10;s12s13;s10;s13;s15;s16s17;s4;s4;s6;s6;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000147417 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:18,17,16,15,14,9,4,11,12,6,13,3,10,7,5,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2s6;s3;s7;s7s9;s5;s10;s12s13;s10;s13;s15;s16s17;s4;s4;s6;s6;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12992.inp" -scrdir="/scratch/" chk=000147417-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 000147417 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000717 0.000166 0.004352 0.001528 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.753701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.8270209281 204 480 204 61 61 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 30 30 30 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 0 220.1812999999999 AuxInfo=1/0/N:18,17,16,15,14,9,4,11,12,6,13,3,10,7,5,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2s6;s3;s7;s7s9;s5;s10;s12s13;s10;s13;s15;s16s17;s4;s4;s6;s6;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475125 0.000000 3.589069 1.408853 0.000000 3.698792 2.434315 1.522763 0.000000 3.166389 1.436494 2.487167 3.799976 0.000000 2.488203 2.450292 2.430961 1.553426 3.858421 0.000000 4.586014 2.470665 2.861613 4.374457 1.444651 4.868757 0.000000 1.264170 1.488720 2.365080 2.478760 2.637427 1.545028 3.901782 0.000000 4.869992 2.447165 1.417524 2.641205 2.875304 3.822047 2.484864 3.707608 0.000000 5.611095 3.812255 4.326937 5.838147 2.511411 6.255204 1.465340 5.143510 3.829965 0.000000 5.244593 2.804797 2.432303 3.886714 2.473005 4.814108 1.432676 4.277263 1.402897 2.536776 0.000000 3.066610 2.517042 3.811343 4.943551 1.443852 4.613425 2.502742 3.130017 4.319154 2.886298 3.798424 0.000000 5.518465 4.306883 5.177446 6.611023 2.870579 6.713293 2.505684 5.377846 4.990379 1.444260 3.833801 2.468799 0.000000 4.387124 3.773602 4.939979 6.203686 2.452830 5.983047 2.867717 4.512279 5.156788 2.497358 4.299331 1.383309 1.443946 0.000000 6.991549 5.016126 5.250926 6.769317 3.842351 7.403958 2.546069 6.427317 4.412961 1.429589 3.010065 4.314323 2.462680 3.787120 0.000000 6.832831 5.736657 6.578016 8.029167 4.300294 8.138066 3.815950 6.779932 6.279376 2.485777 5.021277 3.767504 1.429796 2.495818 2.823618 0.000000 8.041399 6.262277 6.613939 8.136118 4.979144 8.689686 3.826047 7.612161 5.814120 2.468695 4.411271 5.145382 2.837271 4.281214 1.401524 2.439443 0.000000 7.977878 6.572697 7.193132 8.700160 5.170764 9.020196 4.332207 7.770576 6.628668 2.867426 5.259661 4.930247 2.462059 3.779699 2.453027 1.398849 1.424983 0.000000 4.413072 3.187081 2.179208 1.106176 4.477489 2.219241 4.923017 3.246502 2.985049 6.368617 4.285200 5.647331 7.211933 6.872559 7.205517 8.610173 8.581800 9.216718 0.000000 4.415270 3.188407 2.179446 1.106149 4.478814 2.219446 4.923733 3.248320 2.984425 6.369428 4.285112 5.649085 7.213200 6.874221 7.205943 8.611429 8.582355 9.217658 1.772507 0.000000 2.807516 3.197836 3.203964 2.229960 4.543098 1.105063 5.582823 2.172143 4.543537 6.940863 5.542952 5.186274 7.343145 6.550657 8.100058 8.752831 9.369390 9.666359 2.983500 2.399257 0.000000 2.806888 3.199698 3.205947 2.230274 4.545350 1.105018 5.585554 2.172421 4.546025 6.943702 5.545777 5.188132 7.345728 6.552776 8.103112 8.755486 9.372472 9.669270 2.399401 2.982440 1.772256 0.000000 5.774483 3.443780 2.189300 2.921400 3.971043 4.350015 3.472612 4.553761 1.095771 4.707130 2.171441 5.414885 5.962963 6.225867 5.054332 7.189476 6.441434 7.399283 3.012069 3.010448 5.007906 5.010261 0.000000 6.335342 3.899132 3.415927 4.781158 3.466115 5.837019 2.188351 5.368837 2.148988 2.764665 1.094464 4.685307 4.196640 4.955248 2.673931 5.164945 4.021392 5.105964 5.070528 5.070069 6.550256 6.553235 2.471637 0.000000 2.297400 2.726258 4.131126 4.984372 2.182196 4.315227 3.478271 2.770222 4.928816 3.979537 4.653573 1.093531 3.469502 2.167490 5.407825 4.661310 6.214717 5.907651 5.712285 5.714338 4.787239 4.788428 6.008856 5.618740 0.000000 4.802087 4.667494 5.919403 7.097193 3.451103 6.703513 3.964446 5.177613 6.228452 3.479133 5.396160 2.154062 2.187555 1.096829 4.648386 2.702541 4.894661 4.097627 7.779276 7.781132 7.206994 7.208855 7.305222 6.035849 2.508237 0.000000 7.380648 5.175388 5.110644 6.582188 4.226080 7.428472 2.794781 6.650131 4.036087 2.193893 2.695736 4.986258 3.463146 4.684089 1.094495 3.917740 2.150584 3.434467 6.931813 6.931826 8.134920 8.138043 4.468480 1.996849 6.062820 5.621557 0.000000 7.067669 6.330955 7.316271 8.708066 4.912975 8.646281 4.682776 7.204292 7.167562 3.471215 5.976016 4.083663 2.178957 2.703658 3.920084 1.096525 3.439453 2.170494 9.320931 9.322417 9.217696 9.220147 8.126084 6.205728 4.793930 2.445711 5.014259 0.000000 9.065516 7.176724 7.388732 8.898853 5.957533 9.569458 4.709109 8.570959 6.445861 3.457067 5.060275 6.217225 3.932924 5.376866 2.165570 3.430567 1.095652 2.187059 9.290316 9.290648 10.255268 10.258455 6.934844 4.463616 7.293688 5.972491 2.467457 4.344439 0.000000 8.963857 7.649773 8.288369 9.794673 6.237681 10.093517 5.427525 8.816690 7.709540 3.962709 6.331603 5.899484 3.456416 4.664076 3.442345 2.170214 2.189249 1.095320 10.307428 10.308396 10.729304 10.732229 8.455553 6.115997 6.826133 4.795092 4.330936 2.508770 2.517876 0.000000 C17H12O 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 0 220.1812999999999 AuxInfo=1/0/N:18,17,16,15,14,9,4,11,12,6,13,3,10,7,5,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2s6;s3;s7;s7s9;s5;s10;s12s13;s10;s13;s15;s16s17;s4;s4;s6;s6;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0558086 0.2718712 0.2167869 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= 8778 NPrTT= 45564 LenC2= 7961 LenP2D= 26787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -729.056205289185 -729.136119409610 -0.079914120425 -729.189157399646 -0.053037990036 -728.781747850001 0.407409549645 -729.266435930909 -0.484688080908 -729.297818680140 -0.031382749231 -729.298360206248 -0.000541526108 -729.298424096686 -0.000063890439 -729.298439604321 -0.000015507634 -729.298508920539 -0.000069316218 -729.298507659554 0.000001260985 -729.298509269964 -0.000001610410 -729.298509227261 0.000000042702 -729.298509281955 -0.000000054694 -729.298509282580 -0.000000000625 -729.298509282623 -0.000000000043 -729.298509282633 -0.000000000010 -729.298509283 17 7.255579601900e+02 -4.016968907662e+03 1.401285417262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.38D-15 1.08D-09 XBig12= 9.66D+02 2.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.38D-15 1.08D-09 XBig12= 1.64D+02 2.09D+00. 90 vectors produced by pass 2 Test12= 9.38D-15 1.08D-09 XBig12= 1.06D+00 9.40D-02. 90 vectors produced by pass 3 Test12= 9.38D-15 1.08D-09 XBig12= 6.20D-04 2.66D-03. 73 vectors produced by pass 4 Test12= 9.38D-15 1.08D-09 XBig12= 1.47D-07 3.79D-05. 16 vectors produced by pass 5 Test12= 9.38D-15 1.08D-09 XBig12= 2.32D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.08D-09 XBig12= 4.75D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.713 -5.688 200.285 0.000 0.008 77.536 619.865 -6.782 490.992 -0.013 0.013 122.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2016S 2017-07-20T02:47:20.000+02:00 -18.74834 -9.98409 -9.93019 -9.92859 -9.92836 -9.92612 -9.92337 -9.92195 -9.91845 -9.91696 -9.91608 -9.91350 -9.91271 -9.91237 -9.91130 -9.91099 -9.90780 -9.90315 -0.94171 -0.81402 -0.79090 -0.75434 -0.73467 -0.69863 -0.69523 -0.65972 -0.65214 -0.61844 -0.57475 -0.56576 -0.56210 -0.53398 -0.49659 -0.48379 -0.45753 -0.45396 -0.43034 -0.42702 -0.42195 -0.40563 -0.39165 -0.39044 -0.37840 -0.36809 -0.36568 -0.35222 -0.35200 -0.34820 -0.33765 -0.33276 -0.32600 -0.32221 -0.30173 -0.30048 -0.29252 -0.28537 -0.25734 -0.24488 -0.21138 -0.20140 -0.19575 -0.09916 -0.07275 -0.05087 -0.02923 0.00877 0.02517 0.07911 0.08452 0.08714 0.09011 0.10340 0.11046 0.12332 0.12619 0.13381 0.13522 0.13992 0.15385 0.15924 0.16560 0.18041 0.18743 0.20460 0.20893 0.20951 0.21430 0.22043 0.22668 0.24045 0.24396 0.24732 0.25284 0.25312 0.25962 0.26591 0.27553 0.28995 0.29067 0.29526 0.30420 0.31655 0.32412 0.32593 0.32981 0.33362 0.34285 0.34866 0.34891 0.35490 0.36109 0.36381 0.37031 0.37167 0.38433 0.38623 0.39165 0.39284 0.39647 0.40734 0.41313 0.41591 0.42056 0.42801 0.44752 0.45267 0.47178 0.47943 0.48091 0.49146 0.50293 0.50897 0.51715 0.53207 0.53951 0.55745 0.55905 0.57337 0.59914 0.60644 0.61034 0.61047 0.64181 0.64975 0.65441 0.66956 0.70389 0.70994 0.73953 0.77891 0.78805 0.82586 0.83337 0.83682 0.85922 0.88011 0.89872 0.93393 0.94582 0.95138 0.95497 0.96229 0.97828 0.99873 1.00800 1.02394 1.04226 1.05699 1.07221 1.12129 1.13192 1.15718 1.16785 1.16900 1.18695 1.20378 1.21657 1.25664 1.28221 1.30642 1.35407 1.41860 1.44589 1.47244 1.52425 1.72604 22.24740 22.45028 22.50993 22.53513 22.56876 22.58312 22.59086 22.61312 22.64653 22.67831 22.68090 22.69353 22.73261 22.75567 22.77552 22.78177 22.81763 41.56383 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.223924 -0.090110 0.319345 -0.540643 0.312573 -0.518653 0.275800 0.037733 -0.440139 0.174759 -0.416293 -0.459729 0.429905 -0.485054 -0.353079 -0.439241 -0.256909 -0.249233 0.240033 0.239967 0.253213 0.253187 0.244205 0.226530 0.302919 0.238823 0.219555 0.244767 0.228684 0.231010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.223924 -0.090110 0.319345 -0.060643 0.312573 -0.012253 0.275800 0.037733 -0.195934 0.174759 -0.189762 -0.156810 0.429905 -0.246231 -0.133524 -0.194474 -0.028225 -0.018224 0.00000 -2.75987224e-01 -1.44681104e+00 3.35579815e-04 3.19712908e+02 -5.68836970e+00 2.00285092e+02 -2.04976344e-04 7.73004656e-03 7.75357018e+01 -6.2178 -0.0007 0.0003 0.0005 5.1572 15.1914 59.0141 75.2158 88.1828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.0044 75.1928 88.1657 126.7408 167.3733 191.4324 231.9208 257.8447 303.6803 353.9661 399.1673 430.7118 441.1563 474.7294 518.4786 523.7736 525.6111 539.9362 581.6827 590.9469 603.0008 629.1635 647.0885 685.1139 731.1622 762.3873 776.9818 785.1775 829.5189 833.6466 850.6608 859.0102 866.2693 896.1569 958.9069 961.4973 971.6461 991.8072 1000.3000 1009.8556 1016.7580 1019.6260 1040.5404 1074.6791 1136.6884 1143.2064 1166.6832 1177.8680 1187.6169 1199.9221 1224.5904 1236.9709 1246.6266 1253.4051 1271.6492 1301.0583 1323.7778 1373.3513 1403.1470 1404.8889 1426.4489 1434.1955 1441.5528 1452.5954 1463.4543 1500.8781 1535.0917 1578.1651 1598.5245 1608.3277 1620.4790 1627.5441 2993.4262 3017.5343 3039.0438 3074.2214 3122.6866 3126.2508 3129.1543 3133.5137 3148.6051 3158.2005 3165.7608 3167.3262 4.3304 4.4906 2.0453 3.6471 5.9882 4.6719 3.8824 7.0392 3.7296 6.8976 3.3582 5.0451 3.2990 5.9478 2.9583 5.2452 3.1616 5.1242 7.5529 2.9109 6.3795 2.7622 7.1998 5.8075 2.4867 1.3119 5.7168 1.7111 6.0843 1.6012 1.5957 4.5703 2.0542 1.8689 1.4147 4.6310 1.4147 1.3408 1.9906 2.7847 1.3536 4.7540 2.3546 3.3650 1.2150 1.5542 1.3060 1.1481 1.6916 1.1147 2.3942 1.7953 1.5432 1.7624 1.7313 2.2041 2.6879 3.3168 3.0611 6.0739 2.2618 1.4713 2.5997 1.8626 1.2746 3.5279 4.3206 7.8139 6.4194 9.0548 7.4084 6.8745 1.0599 1.0620 1.1021 1.1014 1.0866 1.0892 1.0878 1.0888 1.0949 1.0951 1.0986 1.0963 0.0089 0.0150 0.0094 0.0345 0.0988 0.1009 0.1230 0.2757 0.2026 0.5092 0.3153 0.5514 0.3783 0.7898 0.4685 0.8478 0.5146 0.8802 1.5057 0.5989 1.3667 0.6442 1.7762 1.6061 0.7833 0.4493 2.0334 0.6215 2.4667 0.6557 0.6803 1.9870 0.9082 0.8843 0.7664 2.5225 0.7869 0.7771 1.1735 1.6732 0.8244 2.9120 1.5021 2.2898 0.9249 1.1968 1.0474 0.9384 1.4057 0.9456 2.1154 1.6185 1.4130 1.6313 1.6495 2.1982 2.7752 3.6859 3.5508 7.0631 2.7116 1.7831 3.1830 2.3156 1.6084 4.6823 5.9988 11.4663 9.6646 13.7999 11.4620 10.7290 5.5957 5.6975 5.9972 6.1329 6.2425 6.2717 6.2754 6.2987 6.3951 6.4355 6.4870 6.4798 0.1522 5.5895 0.0327 0.6489 3.6018 0.0576 4.7005 1.4612 1.6214 1.0496 0.9533 0.8952 10.9884 0.5240 0.9945 12.4100 0.3737 3.1871 1.0537 1.3799 16.0860 1.9285 10.9365 0.2391 2.7446 67.1451 0.8605 15.5182 2.4516 7.0022 23.1598 4.3253 35.4018 26.4408 5.1800 18.1856 0.9378 0.2594 0.0236 3.8787 0.3318 0.1138 19.8051 37.5966 0.4038 11.2410 1.4502 3.7877 48.9839 0.0072 12.3983 9.7232 34.5072 19.1656 1.4941 28.9721 10.4950 47.2807 6.7835 3.1377 3.3545 3.4051 5.9947 21.5724 8.6020 50.2077 16.9256 55.9326 6.1192 173.5739 55.4926 24.1771 26.7639 14.8504 7.8519 12.8955 0.8526 12.6572 4.2646 14.3429 12.7863 26.9509 37.8786 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