Gaussian 09 GINC-KIMIK2031 CBGUSER 000034859 EM64L-G09RevD.01 8-May-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 204.18189999999993 0 1 AuxInfo=1/0/N:17,16,13,15,14,12,11,10,9,7,8,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4s5;s4;s2;s3;s6;s8;s5;s10s11;s9s12;s6;s8;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5052.inp" -scrdir="/scratch/" chk=000034859.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 000034859 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 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 1 1 1 1 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 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 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 2 3 6 4 9 5 10 7 8 7 13 11 16 18 12 17 15 19 14 20 14 21 15 22 23 24 25 26 27 28 29 30 31 32 33 1.4399 1.4195 1.4176 1.4194 1.4174 1.3972 1.4054 1.3973 1.4053 1.391 1.4991 1.3973 1.4966 1.0874 1.3914 1.4991 1.3975 1.0716 1.3915 1.0872 1.3861 1.0872 1.3862 1.0866 1.0952 1.096 1.0952 1.0859 1.0864 1.0945 1.0985 1.0945 1.096 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 7 3 3 7 1 1 11 4 4 5 4 4 12 2 2 15 3 3 14 6 6 14 8 8 15 5 5 5 23 23 24 10 10 11 9 9 12 6 6 6 28 28 29 8 8 8 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 6 6 4 9 9 5 10 10 7 8 8 7 13 13 11 16 16 5 18 18 12 17 17 15 19 19 14 20 20 14 21 21 15 22 22 23 24 25 24 25 25 11 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 119.1758 124.1532 116.671 119.2113 124.1151 116.6736 119.9533 120.5751 119.4716 119.9313 120.5828 119.4859 120.8616 122.3875 116.751 122.1702 126.4249 111.4048 120.8667 121.0315 118.1018 121.0267 122.3685 116.6048 122.1605 126.5441 111.2954 121.0235 122.2064 116.7701 119.9808 122.1357 117.8834 119.5697 121.4077 119.0226 110.6254 112.2254 110.6246 106.7025 109.803 106.708 119.5793 120.1577 120.263 119.9867 120.0408 119.9724 111.184 112.2415 111.182 103.8328 114.1328 103.8466 112.0198 110.6694 110.664 106.7426 106.7373 109.8577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 9 9 1 1 4 4 1 1 10 10 1 1 5 5 2 2 8 8 2 2 7 7 3 3 13 13 3 3 3 7 7 7 1 1 16 16 1 1 1 11 11 11 4 4 17 17 4 4 4 12 12 12 2 2 19 19 3 3 20 20 6 6 21 21 8 8 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 7 7 7 7 13 13 13 13 13 13 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 15 15 15 15 14 14 14 14 14 14 14 14 15 15 15 15 4 9 4 9 5 10 5 10 11 16 11 16 7 8 7 8 15 19 15 19 7 13 7 13 14 20 14 20 5 18 5 18 12 17 12 17 4 18 4 18 23 24 25 23 24 25 14 21 14 21 28 29 30 28 29 30 15 22 15 22 31 32 33 31 32 33 12 27 12 27 11 26 11 26 10 26 10 26 9 27 9 27 0.0093 -179.9995 -179.9962 -0.0049 -0.0145 179.9903 179.9905 -0.0047 -179.9946 0.1076 0.0002 -179.8977 0.0006 -179.99 -179.9913 0.0181 179.9948 0.0351 -0.0138 -179.9734 0.01 179.9488 -179.9948 -0.056 -0.0001 179.9966 -179.9954 0.0014 -0.0054 -179.9932 179.9853 -0.0025 -0.0093 179.968 -179.9999 -0.0226 0.0001 179.9883 -179.942 0.0462 60.9625 -179.9905 -60.9373 -119.0963 -0.0494 119.0039 0.0094 -179.9857 179.9211 -0.0739 64.0471 179.8652 -64.3009 -115.86 -0.0419 115.792 -0.005 179.9973 -179.9835 0.0188 179.9986 -61.0091 61.0167 -0.0232 118.9691 -119.0051 0.0002 -179.9789 179.9654 -0.0137 0.0097 179.9969 -179.9872 0.0 -0.0142 179.9986 179.9811 -0.0061 0.0095 179.9885 -179.9928 -0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8414 LenP2D= 28233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.19D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00777 0.00778 0.00812 0.01511 0.01566 0.01592 0.01750 0.01779 0.01825 0.01942 0.01949 0.01992 0.01994 0.02058 0.02067 0.02106 0.02146 0.02169 0.02189 0.02191 0.02196 0.02200 0.02240 0.02240 0.06754 0.07072 0.07078 0.07244 0.07251 0.07399 0.14403 0.15973 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16047 0.16076 0.16180 0.21921 0.22107 0.23441 0.23494 0.23616 0.24872 0.24919 0.24962 0.24989 0.25124 0.25147 0.32456 0.32557 0.32585 0.33467 0.33843 0.34126 0.34188 0.34218 0.34225 0.34227 0.34240 0.34292 0.34300 0.35123 0.35145 0.35179 0.35212 0.35231 0.35301 0.37013 0.37590 0.39565 0.39948 0.40478 0.41068 0.43381 0.44309 0.44962 0.45501 0.45757 0.45962 0.46146 0.46809 0.47395 0.48175 0.85716 RFO step: Lambda=-1.05692519D-05 EMin= 7.77437550D-03 1 2 3 0.00114609 0.00000101 0.00000000 0.00000094 0.00000012 0.00000012 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 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 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 2.80071 2.75671 2.74945 2.74593 2.70814 2.75305 2.69930 2.72238 2.72666 2.60967 2.87086 2.66889 2.88277 2.06767 2.65112 2.87426 2.64716 2.04833 2.63478 2.06571 2.67252 2.07151 2.67795 2.07149 2.09165 2.08371 2.09166 2.06990 2.07088 2.08926 2.08524 2.08927 2.08434 2.09124 2.09124 2.05808 2.18455 2.04056 2.08061 2.17313 2.02945 2.11460 2.10779 2.06080 2.08819 2.11775 2.07724 2.08336 2.11156 2.08827 2.08805 2.20198 1.99316 2.14154 2.07111 2.07053 2.08328 2.11649 2.08342 2.13100 2.11365 2.03854 2.11511 2.08271 2.08536 2.14196 2.06493 2.07630 2.09764 2.08999 2.09555 1.95360 1.92643 1.95357 1.87819 1.87027 1.87819 2.07290 2.10990 2.10039 2.10726 2.08278 2.09315 1.96369 1.90849 1.96375 1.86677 1.88949 1.86670 1.92615 1.95369 1.95370 1.87729 1.87728 1.87211 0.00028 -3.14130 -3.14138 0.00023 -0.00032 3.14136 3.14133 -0.00017 -3.14147 0.00117 0.00006 -3.14048 -0.00008 -3.14157 3.14149 0.00001 3.14154 0.00031 -0.00003 -3.14126 0.00018 3.14122 -3.14151 -0.00046 0.00008 3.14159 -3.14142 0.00009 -0.00008 -3.14156 3.14141 -0.00007 0.00001 3.14139 -3.14147 -0.00010 0.00003 3.14152 -3.14102 0.00046 1.04995 3.14148 -1.05019 -2.09219 -0.00066 2.09085 0.00016 -3.14142 3.14082 -0.00075 1.06764 3.13926 -1.07235 -2.07295 -0.00133 2.07025 0.00000 3.14156 -3.14139 0.00018 3.14150 -1.05143 1.05124 -0.00031 2.08995 -2.09057 0.00004 -3.14143 3.14128 -0.00018 0.00013 3.14156 -3.14138 0.00005 -0.00026 3.14150 3.14132 -0.00011 -0.00002 3.14144 -3.14158 -0.00012 -0.00026 -0.00077 -0.00008 -0.00072 0.00024 0.00028 -0.00006 0.00003 -0.00006 -0.00015 -0.00021 -0.00023 -0.00029 0.00002 -0.00014 -0.00015 -0.00035 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00007 0.00000 -0.00005 -0.00002 -0.00005 -0.00006 -0.00005 -0.00001 -0.00010 0.00001 -0.00004 -0.00004 -0.00004 0.00017 -0.00018 0.00001 0.00002 -0.00019 0.00017 -0.00002 0.00017 -0.00015 0.00005 0.00000 -0.00005 -0.00018 -0.00007 0.00025 -0.00001 -0.00001 0.00001 -0.00004 -0.00018 0.00023 -0.00007 0.00001 0.00006 -0.00008 -0.00031 0.00039 -0.00008 -0.00012 0.00020 0.00001 -0.00008 0.00007 0.00011 -0.00005 -0.00006 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00003 -0.00011 0.00018 -0.00007 -0.00012 0.00021 -0.00009 0.00003 0.00001 0.00003 0.00004 -0.00017 0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00001 0.00010 -0.00008 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00018 0.00022 0.00015 0.00006 0.00027 0.00010 0.00016 0.00016 -0.00013 0.00005 -0.00003 0.00003 0.00006 0.00001 0.00004 -0.00002 0.00003 0.00000 0.00003 0.00006 0.00008 0.00009 0.00005 0.00006 0.00005 0.00006 0.00004 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 -0.00012 0.00019 -0.00007 0.00001 0.00011 -0.00011 0.00009 0.00001 -0.00010 0.00000 0.00007 -0.00008 -0.00006 -0.00011 0.00017 -0.00005 0.00014 -0.00009 0.00008 -0.00018 0.00011 -0.00006 -0.00010 0.00015 0.00006 -0.00039 0.00034 0.00004 -0.00026 0.00021 0.00014 -0.00029 0.00015 -0.00001 -0.00008 0.00009 0.00005 -0.00015 0.00005 0.00013 -0.00021 0.00013 -0.00008 0.00011 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00024 0.00002 0.00035 -0.00046 0.00035 -0.00012 0.00003 0.00003 0.00013 0.00013 -0.00020 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00011 -0.00001 0.00009 -0.00007 0.00003 0.00012 -0.00002 -0.00002 0.00003 0.00003 -0.00024 0.00005 0.00034 -0.00028 0.00000 0.00029 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00011 -0.00011 0.00001 0.00011 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00061 -0.00210 -0.00005 -0.00201 0.00077 0.00075 -0.00021 0.00005 -0.00018 -0.00038 -0.00075 -0.00047 -0.00089 0.00003 -0.00040 -0.00053 -0.00095 -0.00029 -0.00028 -0.00006 -0.00016 -0.00002 0.00006 -0.00005 -0.00021 -0.00015 -0.00021 -0.00026 -0.00022 -0.00003 -0.00054 0.00002 -0.00022 -0.00016 -0.00016 0.00053 -0.00029 -0.00024 -0.00015 -0.00048 0.00063 0.00003 0.00084 -0.00087 0.00030 -0.00008 -0.00022 -0.00064 -0.00032 0.00096 -0.00014 0.00030 -0.00015 -0.00007 -0.00132 0.00139 -0.00035 0.00019 0.00017 -0.00028 -0.00206 0.00234 -0.00032 -0.00084 0.00117 0.00029 -0.00045 0.00016 0.00065 -0.00023 -0.00041 -0.00017 0.00047 -0.00024 0.00029 -0.00064 0.00030 -0.00042 0.00108 -0.00065 -0.00056 0.00135 -0.00079 0.00006 0.00072 0.00007 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0.00023 0.00042 0.00017 0.00148 0.00288 -0.00069 0.00062 0.00202 0.00016 0.00001 0.00004 -0.00010 0.00000 0.00079 -0.00080 0.00012 0.00091 -0.00068 -0.00013 -0.00022 0.00000 -0.00009 0.00026 0.00017 0.00006 -0.00003 0.00007 0.00016 -0.00011 -0.00003 -0.00019 -0.00010 -0.00004 0.00005 2.80035 2.75478 2.74962 2.74408 2.70897 2.75407 2.69918 2.72259 2.72664 2.60916 2.87016 2.66839 2.88190 2.06776 2.65074 2.87377 2.64620 2.04808 2.63451 2.06568 2.67243 2.07156 2.67810 2.07150 2.09150 2.08360 2.09151 2.06969 2.07071 2.08927 2.08477 2.08933 2.08418 2.09113 2.09113 2.05849 2.18444 2.04025 2.08046 2.17276 2.02996 2.11472 2.10864 2.05983 2.08850 2.11774 2.07695 2.08266 2.11113 2.08939 2.08786 2.20242 1.99291 2.14155 2.06961 2.07203 2.08287 2.11658 2.08374 2.13078 2.11119 2.04122 2.11484 2.08161 2.08673 2.14239 2.06419 2.07660 2.09828 2.08968 2.09523 1.95349 1.92674 1.95338 1.87861 1.86942 1.87862 2.07240 2.11108 2.09970 2.10674 2.08409 2.09235 1.96377 1.90897 1.96384 1.86752 1.88734 1.86752 1.92674 1.95349 1.95353 1.87770 1.87769 1.87107 0.00081 -3.14046 -3.14090 0.00101 -0.00069 3.14091 3.14102 -0.00057 -3.14071 0.00103 0.00076 -3.14068 -0.00037 3.14142 3.14093 -0.00046 -3.14149 0.00033 0.00042 -3.14095 0.00010 -3.14144 -3.14150 0.00015 -0.00001 -3.14148 -3.14159 0.00012 -0.00024 -3.14156 3.14115 -0.00017 0.00018 -3.14150 -3.14120 0.00030 0.00038 -3.14148 -3.14127 0.00006 1.04915 3.14134 -1.04970 -2.09239 -0.00020 2.09195 -0.00041 3.14139 3.14105 -0.00034 1.06781 3.14074 -1.06946 -2.07365 -0.00071 2.07227 0.00016 3.14158 -3.14134 0.00008 3.14150 -1.05064 1.05043 -0.00019 2.09086 -2.09125 -0.00010 3.14154 3.14128 -0.00027 0.00039 -3.14146 -3.14132 0.00001 -0.00018 -3.14152 3.14120 -0.00013 -0.00021 3.14134 3.14156 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000769 0.000123 0.004882 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.518287e-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 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 2 3 6 4 9 5 10 7 8 7 13 11 16 18 12 17 15 19 14 20 14 21 15 22 23 24 25 26 27 28 29 30 31 32 33 1.4821 1.4588 1.4549 1.4531 1.4331 1.4569 1.4284 1.4406 1.4429 1.381 1.5192 1.4123 1.5255 1.0942 1.4029 1.521 1.4008 1.0839 1.3943 1.0931 1.4142 1.0962 1.4171 1.0962 1.1069 1.1027 1.1069 1.0953 1.0959 1.1056 1.1035 1.1056 1.103 1.1066 1.1066 -DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 4 1 1 5 2 2 7 3 3 7 1 1 11 4 4 5 4 4 12 2 2 15 3 3 14 6 6 14 8 8 15 5 5 5 23 23 24 10 10 11 9 9 12 6 6 6 28 28 29 8 8 8 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 6 6 4 9 9 5 10 10 7 8 8 7 13 13 11 16 16 5 18 18 12 17 17 15 19 19 14 20 20 14 21 21 15 22 22 23 24 25 24 25 25 11 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.9192 125.1654 116.9154 119.21 124.5114 116.2786 121.1575 120.7675 118.075 119.6447 121.338 119.0173 119.3675 120.9834 119.6491 119.6364 126.1641 114.1995 122.7011 118.6661 118.6328 119.3631 121.2657 119.3712 122.0972 121.1029 116.7999 121.1871 119.3307 119.4821 122.7252 118.3118 118.963 120.1861 119.7479 120.066 111.9333 110.3763 111.9313 107.6121 107.1583 107.6123 118.7684 120.8884 120.3432 120.7369 119.3344 119.9287 112.5113 109.3483 112.5145 106.9578 108.2599 106.954 110.3602 111.938 111.9386 107.5606 107.5604 107.2641 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 9 9 1 1 4 4 1 1 10 10 1 1 5 5 2 2 8 8 2 2 7 7 3 3 13 13 3 3 3 7 7 7 1 1 16 16 1 1 1 11 11 11 4 4 17 17 4 4 4 12 12 12 2 2 19 19 3 3 20 20 6 6 21 21 8 8 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 7 7 7 7 13 13 13 13 13 13 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 15 15 15 15 14 14 14 14 14 14 14 14 15 15 15 4 9 4 9 5 10 5 10 11 16 11 16 7 8 7 8 15 19 15 19 7 13 7 13 14 20 14 20 5 18 5 18 12 17 12 17 4 18 4 18 23 24 25 23 24 25 14 21 14 21 28 29 30 28 29 30 15 22 15 22 31 32 33 31 32 33 12 27 12 27 11 26 11 26 10 26 10 26 9 27 9 0.0158 -179.983 -179.9879 0.0133 -0.0186 179.9867 179.9847 -0.01 -179.9931 0.0671 0.0033 -179.9365 -0.0048 180.0015 179.9941 0.0004 -180.0028 0.0178 -0.0017 -179.981 0.01 -180.0213 -179.9951 -0.0265 0.0047 -180.0001 -179.9902 0.005 -0.0043 -179.9981 179.9895 -0.0042 0.0005 -180.0118 -179.9933 -0.0055 0.0018 -180.0044 -179.9673 0.0265 60.158 179.9938 -60.1715 -119.8735 -0.0377 119.797 0.0091 180.0101 179.9558 -0.0432 61.1712 179.8665 -61.4409 -118.7714 -0.0761 118.6166 -0.0002 179.9982 -179.9881 0.0103 179.9945 -60.2426 60.2314 -0.0178 119.7451 -119.7809 0.002 180.0095 179.9822 -0.0103 0.0076 -180.002 -179.9877 0.0028 -0.0147 -180.0051 179.9843 -0.0062 -0.001 179.9915 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:17,16,13,15,14,12,11,10,9,7,8,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4s5;s4;s2;s3;s6;s8;s5;s10s11;s9s12;s6;s8;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439932 0.000000 1.419452 2.465974 0.000000 2.466375 1.419396 2.824613 0.000000 2.438754 2.819411 1.397212 2.425234 0.000000 1.417555 2.524825 2.414680 3.793880 3.703797 0.000000 2.819706 2.438517 2.425091 1.397307 1.391015 4.234951 0.000000 3.759459 2.453423 4.229645 1.405304 3.701101 4.975850 2.420824 0.000000 2.524259 1.417418 3.793214 2.414550 4.234541 3.030728 3.703575 2.771261 0.000000 2.453458 3.759226 1.405396 4.229734 2.420646 2.771206 3.700958 5.634492 4.975300 0.000000 2.463988 3.802393 2.799993 4.928681 4.196873 1.397319 5.071047 6.211122 4.427478 2.400311 0.000000 4.284168 2.844800 5.104337 2.434454 4.859157 5.235448 3.701228 1.391396 2.410576 6.487476 6.589739 0.000000 3.832868 4.316836 2.538407 3.766311 1.499131 4.952658 2.461619 4.879222 5.729920 2.891963 5.139160 6.153984 0.000000 2.844721 4.284072 2.434546 5.104506 3.701120 2.410277 4.859099 6.487533 5.234941 1.391453 1.386091 7.126047 4.282598 0.000000 3.802116 2.463929 4.928234 2.799784 5.070836 4.427688 4.196766 2.400196 1.397521 6.210800 5.823918 1.386151 6.509280 6.589463 0.000000 2.601628 3.114581 3.844068 4.530683 5.033491 1.496561 5.307321 5.439606 2.899556 4.256874 2.391352 5.308662 6.371598 3.698358 4.191774 0.000000 5.011288 3.843890 5.172298 2.545123 4.286251 6.323139 2.896037 1.499052 4.269015 6.533863 7.472146 2.459939 5.107005 7.563226 3.745200 6.904433 0.000000 3.906616 3.432452 3.394648 2.168290 2.131279 5.320855 1.087404 2.665565 4.581295 4.551214 6.118046 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AuxInfo=1/0/N:17,16,13,15,14,12,11,10,9,7,8,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4s5;s4;s2;s3;s6;s8;s5;s10s11;s9s12;s6;s8;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.482071 0.000000 1.458785 2.519766 0.000000 2.531785 1.453086 2.874310 0.000000 2.539614 2.907175 1.456853 2.476314 0.000000 1.454945 2.607150 2.483240 3.900786 3.836109 0.000000 2.889212 2.501532 2.450064 1.440620 1.380979 4.340277 0.000000 3.866093 2.524725 4.316250 1.442884 3.769296 5.128042 2.484732 0.000000 2.580113 1.433085 3.868224 2.451346 4.336072 3.131985 3.778524 2.838477 0.000000 2.510040 3.840605 1.428408 4.301856 2.474166 2.848972 3.734447 5.742894 5.084144 0.000000 2.478650 3.871808 2.814633 5.005828 4.270379 1.412314 5.123454 6.338633 4.539508 2.417026 0.000000 4.367726 2.886582 5.181265 2.456670 4.931124 5.367455 3.764209 1.402914 2.449421 6.592204 6.713937 0.000000 3.933018 4.426196 2.590188 3.858330 1.519193 5.071870 2.508132 4.988147 5.853891 2.911469 5.183453 6.264592 0.000000 2.897293 4.376917 2.459055 5.191410 3.766244 2.480781 4.906844 6.618147 5.366014 1.394267 1.414239 7.256412 4.303506 0.000000 3.860208 2.479801 4.996718 2.823148 5.153877 4.532051 4.263620 2.444510 1.400818 6.311701 5.937687 1.417110 6.623694 6.715944 0.000000 2.657719 3.208785 3.937761 4.657097 5.190027 1.525495 5.440769 5.613895 3.016971 4.365168 2.467402 5.463973 6.520507 3.809837 4.316928 0.000000 5.114060 3.922494 5.236768 2.583288 4.309495 6.473422 2.931375 1.520993 4.359322 6.610527 7.583352 2.524821 5.171502 7.664460 3.833090 7.088078 0.000000 3.983373 3.485185 3.440344 2.187435 2.133645 5.434116 1.094165 2.682422 4.637491 4.605958 6.183112 4.080096 2.681091 5.864309 4.873996 6.518427 2.507305 0.000000 2.847843 2.198523 4.283700 3.453665 5.032512 2.857288 4.686520 3.920717 1.083931 5.300818 4.239382 3.407144 6.542060 5.297589 2.122830 2.245098 5.441023 5.617151 0.000000 3.494743 4.701919 2.182889 4.906444 2.670283 3.942098 4.046504 6.312600 6.025669 1.093126 3.410098 7.306206 2.483050 2.153855 7.179604 5.457320 6.977782 4.725316 6.328855 0.000000 3.464506 4.760196 3.910824 5.991846 5.366411 2.159809 6.199126 7.271874 5.207367 3.406147 1.096194 7.516326 6.244793 2.168673 6.601657 2.592827 8.575109 7.266652 4.705081 4.309889 0.000000 5.463912 3.982701 6.247691 3.453440 5.897471 6.442241 4.648747 2.167006 3.439290 7.665953 7.800081 1.096188 7.154552 8.351787 2.183196 6.447802 2.718635 4.777029 4.299328 8.348248 8.582420 0.000000 4.300738 4.953143 2.921347 4.519918 2.188437 5.288150 3.250302 5.681027 6.368146 2.905450 5.221036 6.919687 1.106853 4.214765 7.207781 6.763510 5.896064 3.455070 6.982251 2.292988 6.231029 7.825080 0.000000 4.705122 4.908537 3.499904 4.032189 2.165710 5.965084 2.591625 4.904767 6.287519 3.998211 6.209452 6.270859 1.102650 5.392375 6.855245 7.351682 4.758516 2.290895 7.095603 3.573796 7.285757 7.043371 1.783121 0.000000 4.300576 4.952621 2.921408 4.519285 2.188415 5.288194 3.249845 5.680195 6.367479 2.905962 5.221376 6.918772 1.106857 4.215273 7.206934 6.763807 5.895132 3.454556 6.981575 2.293916 6.231471 7.824082 1.781323 1.783126 0.000000 3.992540 5.472233 3.455998 6.255978 4.644230 3.465609 5.872438 7.689858 6.442056 2.170667 2.182882 8.350834 4.917153 1.095345 7.801551 4.648984 8.691269 6.774089 6.317455 2.494593 2.498447 9.445948 4.689875 6.019619 4.690559 0.000000 4.738432 3.462906 5.975688 3.918990 6.226554 5.180795 5.359482 3.435247 2.160398 7.235801 6.590303 2.181450 7.707381 7.507977 1.095862 4.656208 4.705296 5.952276 2.426436 8.151790 7.124951 2.513047 8.274035 7.951107 8.273115 8.573413 0.000000 3.024421 3.255434 4.363129 4.663981 5.493021 2.200208 5.582151 5.465551 2.802591 4.933158 3.218462 5.172037 6.875016 4.491528 3.966623 1.105587 6.953542 6.621603 1.962809 6.010405 3.359295 6.096548 7.052418 7.636550 7.275258 5.349453 4.199210 0.000000 3.531312 4.275485 4.634352 5.712174 5.992334 2.158744 6.397096 6.710882 4.110000 4.758362 2.482339 6.559204 7.215719 3.895491 5.379537 1.103464 8.176454 7.486849 3.272680 5.818258 2.120781 7.529450 7.371350 8.123418 7.372257 4.522526 5.632023 1.775277 0.000000 3.026112 3.258037 4.364687 4.666958 5.495269 2.200255 5.584965 5.468708 2.804993 4.933813 3.217533 5.174986 6.876938 4.491134 3.969138 1.105596 6.956769 6.624583 1.963932 6.011169 3.357374 6.099458 7.276736 7.638891 7.054079 5.348625 4.201158 1.791828 1.775241 0.000000 6.001099 4.691953 6.261498 3.490387 5.398414 7.293233 4.017693 2.167340 4.844017 7.656099 8.479611 2.599669 6.271076 8.658702 4.015218 7.744401 1.102986 3.599213 5.891424 8.062152 9.431515 2.323151 6.985375 5.823182 6.984407 9.704225 4.690243 7.529545 8.846228 7.532813 0.000000 5.336220 4.293018 5.276529 2.918597 4.222856 6.728119 2.927902 2.189920 4.886903 6.582910 7.747152 3.266699 4.901280 7.707580 4.492318 7.456858 1.106636 2.319994 5.955389 6.848010 8.766741 3.490118 5.758646 4.390105 5.475127 8.694498 5.389247 7.476662 8.522107 7.263192 1.782630 0.000000 5.336240 4.293083 5.276548 2.918533 4.222745 6.728131 2.927688 2.189927 4.887095 6.582977 7.747174 3.266913 4.901359 7.707660 4.492580 7.456543 1.106636 2.319596 5.955702 6.848072 8.766723 3.490379 5.476281 4.390010 5.757946 8.694594 5.389612 7.259755 8.521395 7.479589 1.782627 1.782183 0.000000 0.7256413 0.4155423 0.2655675 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8380 LenP2D= 28014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -656.205560843019 -656.328671455516 -0.123110612497 -656.504907100738 -0.176235645222 -656.500749950865 0.004157149873 -656.508992622742 -0.008242671877 -656.509361000935 -0.000368378193 -656.509374765267 -0.000013764331 -656.509377757643 -0.000002992377 -656.509404416396 -0.000026658752 -656.509404570117 -0.000000153721 -656.509404587021 -0.000000016904 -656.509404753578 -0.000000166557 -656.509404759435 -0.000000005857 -656.509404759738 -0.000000000303 -656.509404759742 -0.000000000005 -656.509404759802 -0.000000000060 -656.509404760 16 6.542366109747e+02 -3.773757602382e+03 1.338076330888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40443403e-02 9.15057100e-02 -1.15995156e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1 1 1 1 -0.004860951 -0.010932473 -0.000038539 0.000086496 -0.017562480 0.000040533 -0.014662421 -0.005972678 0.000001946 0.008410177 -0.008335706 0.000012798 0.041888466 0.034876729 -0.000067673 -0.015816345 -0.023873693 0.000137662 -0.025649727 0.021458098 0.000012865 0.030346869 -0.003091894 -0.000032658 0.015391369 -0.012454336 -0.000049067 -0.020641243 0.002125478 -0.000009168 -0.001400985 0.001971928 -0.000040154 0.009526992 0.004430898 0.000019853 -0.002328646 0.004145410 0.000023136 -0.009463348 0.019564567 -0.000009816 -0.010754306 -0.009704594 -0.000012429 -0.003084710 -0.013826399 -0.000004003 0.002481071 0.005239832 0.000037957 0.003647662 0.001644006 -0.000001513 -0.013520186 -0.001716082 0.000005839 0.003721132 0.006107395 0.000001967 0.000951932 -0.007149412 0.000003480 0.006600504 0.002900593 -0.000003538 -0.007746371 0.003586906 0.003300619 0.004814587 0.000471567 -0.000001260 -0.007710724 0.003564112 -0.003283189 -0.006683400 0.001976093 -0.000001287 0.000899408 -0.006391125 0.000006860 0.010814675 -0.004784129 0.000387804 -0.007550401 0.003390323 -0.000018978 0.010811558 -0.004819737 -0.000404615 0.003121824 -0.003681500 -0.000004437 -0.000824222 0.008418963 -0.003346938 -0.000816738 0.008423342 0.003335943 0.041888466 0.009916425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.529620517169 -656.529763719266 -0.000143202098 -656.529733580241 0.000030139026 -656.529777726777 -0.000044146537 -656.529779303308 -0.000001576530 -656.529845805489 -0.000066502181 -656.529846046915 -0.000000241426 -656.529845992904 0.000000054011 -656.529846126272 -0.000000133368 -656.529846134559 -0.000000008287 -656.529846134989 -0.000000000430 -656.529846134996 -0.000000000007 -656.529846135014 -0.000000000018 -656.529846135 13 6.529851978918e+02 -3.732071710505e+03 1.317943041243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -9.919413 -9.917505 -9.915774 -9.911747 -9.911247 -9.910847 -9.908937 -9.900844 -9.898384 -9.898165 -9.897564 -9.896710 -9.894244 -9.893904 -9.891802 -9.891328 -9.890484 -0.796416 -0.768403 -0.739745 -0.709450 -0.696114 -0.677805 -0.659559 -0.625937 -0.617317 -0.604527 -0.557922 -0.554231 -0.523098 -0.505339 -0.466679 -0.459464 -0.437235 -0.429642 -0.411363 -0.390910 -0.380862 -0.379884 -0.372672 -0.372132 -0.369347 -0.365326 -0.356181 -0.343484 -0.338626 -0.330105 -0.329665 -0.326488 -0.315716 -0.305373 -0.300585 -0.279168 -0.274458 -0.266277 -0.242128 -0.225737 -0.197002 -0.182602 -0.064799 -0.056567 -0.019915 0.000402 0.036582 0.082758 0.093106 0.094267 0.096847 0.108416 0.112772 0.122890 0.132121 0.134920 0.140575 0.143364 0.147320 0.156377 0.157288 0.161917 0.161959 0.173209 0.182824 0.184367 0.188862 0.195256 0.209269 0.223048 0.226617 0.240514 0.241916 0.248233 0.249086 0.256251 0.259248 0.261695 0.281551 0.288243 0.297407 0.298030 0.300547 0.303737 0.310208 0.320825 0.330174 0.341392 0.347543 0.353817 0.357149 0.372234 0.374222 0.374786 0.378884 0.384419 0.386624 0.395802 0.400174 0.403670 0.410845 0.410882 0.418375 0.429733 0.436443 0.445158 0.448207 0.452057 0.478501 0.480532 0.482471 0.501288 0.517605 0.528681 0.531445 0.537038 0.560619 0.576409 0.584252 0.591678 0.600133 0.617423 0.631672 0.642068 0.657436 0.664063 0.679473 0.687842 0.715086 0.737426 0.790471 0.818354 0.833925 0.869534 0.889672 0.901102 0.912194 0.944430 0.954036 0.978919 0.995340 0.996962 1.012979 1.027906 1.043992 1.068622 1.072655 1.088705 1.089862 1.094858 1.108381 1.110319 1.145884 1.168088 1.186318 1.197782 1.207412 1.218262 1.244494 1.269759 1.280782 1.289625 1.343394 1.397154 1.436456 1.442802 1.467071 1.495045 22.282140 22.478908 22.527322 22.580995 22.601439 22.629033 22.630517 22.635134 22.648432 22.665026 22.705521 22.712830 22.732643 22.768189 22.795042 22.810940 22.828397 15.954992 15.955851 15.954373 15.953694 15.953819 15.954850 15.953170 15.954576 15.954220 15.954828 15.953510 15.954357 15.952088 15.953239 15.955101 15.955512 15.955699 1.459883 1.483842 1.494131 1.520173 1.530426 1.492827 1.620710 1.496022 1.498886 1.496942 1.484090 1.451824 1.470881 1.478875 1.435186 1.082307 1.189928 1.256966 1.336519 1.338807 0.883060 1.263972 1.303730 0.922094 0.927059 1.238860 1.367049 1.310266 1.229844 0.976354 1.239202 1.276143 1.394174 0.984961 1.458673 1.565009 1.519288 1.052779 1.134806 1.162714 1.209575 1.229883 1.397698 1.404844 1.429911 1.485105 1.545247 1.135738 1.095083 1.688684 1.127570 1.135114 1.127813 1.056432 1.003489 1.173623 1.172634 1.600318 1.172603 1.058966 1.123957 1.043385 0.869993 1.308877 1.302563 0.992520 1.260009 1.214700 1.165063 1.387686 1.210769 1.362641 1.299319 1.397075 1.662775 1.323108 1.381223 1.319496 1.508931 1.320533 1.384315 1.324668 1.832960 1.333396 1.530317 1.645654 1.323255 1.719856 1.659500 1.690158 2.079632 1.464527 1.527819 2.311018 1.917478 2.070036 2.333494 1.890445 1.471646 2.032297 1.492586 1.827253 1.797432 1.794824 1.539413 2.326238 1.542831 2.173673 1.518834 2.022349 2.089897 2.507725 1.549214 2.343640 1.557148 2.404361 2.260944 2.200511 1.592523 2.287993 2.300298 2.440816 2.939189 1.585538 2.691045 3.470088 2.556729 2.315638 2.625323 2.706686 2.227915 2.081224 2.409347 2.520829 2.815904 2.880872 2.730840 2.920252 2.884664 2.980503 2.974419 2.852544 2.789444 2.783011 2.892785 2.530400 2.859954 2.749758 2.537313 2.703543 2.544670 2.689854 2.948103 2.640228 2.766448 2.846982 2.840290 3.070542 2.998068 2.838897 2.875067 3.041131 2.864981 2.751528 2.823467 2.847149 2.883625 2.880354 57.412707 57.406193 57.408709 57.412110 57.410423 57.407530 57.404507 57.397920 57.393729 57.398219 57.405228 57.395717 57.402805 57.398105 57.385040 57.390376 57.384585 6.529851978918D+02 PT1339S Mon May 8 16:25:07 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 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 H H H H 0.078372 0.225267 0.272702 0.286364 0.371997 0.383629 -0.814679 0.282854 -0.351548 -0.425926 -0.465492 -0.474687 -0.874680 -0.268470 -0.321118 -0.909697 -0.845475 0.256793 0.253986 0.253878 0.238628 0.240471 0.230502 0.252109 0.230555 0.231731 0.229986 0.236734 0.249674 0.236585 0.246296 0.231348 0.231314 0.00000 -9.91085 -9.90894 -9.90084 -9.89838 -9.89817 -9.89756 -9.89671 -9.89424 -9.89390 -9.89180 -9.89133 -9.89048 -0.79642 -0.76840 -0.73975 -0.70945 -0.69611 -0.67781 -0.65956 -0.62594 -0.61732 -0.60453 -0.55792 -0.55423 -0.52310 -0.50534 -0.46668 -0.45946 -0.43723 -0.42964 -0.41136 -0.39091 -0.38086 -0.37988 -0.37267 -0.37213 -0.36935 -0.36533 -0.35618 -0.34348 -0.33863 -0.33011 -0.32966 -0.32649 -0.31572 -0.30537 -0.30059 -0.27917 -0.27446 -0.26628 -0.24213 -0.22574 -0.19700 -0.18260 -0.06480 -0.05657 -0.01991 0.00040 0.03658 0.08276 0.09311 0.09427 0.09685 0.10842 0.11277 0.12289 0.13212 0.13492 0.14058 0.14336 0.14732 0.15638 0.15729 0.16192 0.16196 0.17321 0.18282 0.18437 0.18886 0.19526 0.20927 0.22305 0.22662 0.24051 0.24192 0.24823 0.24909 0.25625 0.25925 0.26169 0.28155 0.28824 0.29741 0.29803 0.30055 0.30374 0.31021 0.32082 0.33017 0.34139 0.34754 0.35382 0.35715 0.37223 0.37422 0.37479 0.37888 0.38442 0.38662 0.39580 0.40017 0.40367 0.41084 0.41088 0.41837 0.42973 0.43644 0.44516 0.44821 0.45206 0.47850 0.48053 0.48247 0.50129 0.51761 0.52868 0.53145 0.53704 0.56062 0.57641 0.58425 0.59168 0.60013 0.61742 0.63167 0.64207 0.65744 0.66406 0.67947 0.68784 0.71509 0.73743 0.79047 0.81835 0.83393 0.86953 0.88967 0.90110 0.91219 0.94443 0.95404 0.97892 0.99534 0.99696 1.01298 1.02791 1.04399 1.06862 1.07266 1.08870 1.08986 1.09486 1.10838 1.11032 1.14588 1.16809 1.18632 1.19778 1.20741 1.21826 1.24449 1.26976 1.28078 1.28963 1.34339 1.39715 1.43646 1.44280 1.46707 1.49504 22.28214 22.47891 22.52732 22.58100 22.60144 22.62903 22.63052 22.63513 22.64843 22.66503 22.70552 22.71283 22.73264 22.76819 22.79504 22.81094 22.82840 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 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 -9.91941 -9.91750 -9.91577 -9.91175 -9.91125 -9.91085 -9.90894 -9.90084 -9.89838 -9.89817 -9.89756 -9.89671 -9.89424 -9.89390 -9.89180 -9.89133 -9.89048 -0.79642 -0.76840 -0.73975 -0.70945 -0.69611 -0.67781 -0.65956 -0.62594 -0.61732 -0.60453 -0.55792 -0.55423 -0.52310 -0.50534 -0.46668 -0.45946 -0.43723 -0.42964 -0.41136 -0.39091 -0.38086 -0.37988 -0.37267 -0.37213 -0.36935 -0.36533 -0.35618 -0.34348 -0.33863 -0.33011 -0.32966 -0.32649 -0.31572 -0.30537 -0.30059 -0.27917 -0.27446 -0.26628 -0.24213 -0.22574 -0.19700 -0.18260 -0.06480 -0.05657 -0.01991 0.00040 0.03658 0.08276 0.09311 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0.26062 0.51658 0.25551 0.51696 0.26044 0.50940 0.25520 0.51422 0.24878 0.50940 0.25526 0.51283 0.24754 0.50854 0.25922 0.50854 0.25923 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 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 H H H H 0.082792 0.247288 0.268739 0.233784 0.339852 0.364696 -0.758847 0.275768 -0.363687 -0.409342 -0.438756 -0.458200 -0.864230 -0.279237 -0.295574 -0.880954 -0.837428 0.248291 0.244758 0.252074 0.224785 0.233817 0.231203 0.244788 0.231250 0.227916 0.222599 0.235403 0.237004 0.235344 0.239633 0.232244 0.232228 0.00000 -9.98755199e-03 1.39339516e-01 -8.53944774e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0254 0.3542 -0.0002 0.3551 -88.7203 -86.9325 -107.1338 1.2843 -0.0021 -0.0010 5.5419 7.3297 -12.8716 1.2843 -0.0021 -0.0010 -3.4863 -7.4260 -0.0010 -6.1528 -0.1353 -0.0018 -1.0392 1.9671 -0.0075 0.0135 -3129.2170 -1981.5644 -138.9441 -34.3654 0.0090 -36.7649 0.1000 0.0459 0.0628 -849.5133 -657.5988 -383.0960 0.0144 -0.0165 -3.5204 0 -656.5298461 7.203E-9 2.329E-4 4.1202678,5.4494526,-9.5697204,0.9548106,-0.0015631,-0.0007746 C01 [X(C17H16)] -0.0099876 0.1393395 -0.0000854 @ 0.000022028 0.000766608 -0.000024908 0.000164143 0.000746820 0.000019119 -0.000049138 -0.001125884 0.000006924 -0.000418532 -0.000606450 0.000006224 0.000276038 0.000525324 -0.000048808 -0.000051207 -0.000254355 0.000080920 -0.000356009 0.000094924 0.000007821 0.000176272 0.000110204 -0.000012822 0.000675688 -0.000535790 -0.000024997 -0.000101842 0.000009862 0.000000325 0.000176013 0.000065661 -0.000020483 -0.000173995 0.000187105 0.000007303 0.000078152 -0.000140263 0.000021841 0.000007337 0.000148801 -0.000004667 -0.000433674 -0.000119309 -0.000002765 -0.000454092 0.000254307 -0.000008617 0.000068899 -0.000219730 0.000008684 0.000170596 -0.000104513 -0.000001413 -0.000271704 0.000214805 -0.000004470 0.000153561 0.000040758 -0.000001223 0.000043260 -0.000054276 0.000001940 -0.000002138 -0.000005102 -0.000001250 -0.000034543 -0.000026087 -0.000078229 -0.000012473 -0.000020707 -0.000000225 -0.000035128 -0.000033842 0.000079554 0.000038210 -0.000133928 0.000000157 0.000108930 0.000106653 0.000003172 0.000133446 -0.000019861 -0.000103079 0.000076569 0.000067892 -0.000004633 0.000163250 -0.000020698 0.000098960 -0.000034576 0.000021755 -0.000000225 -0.000052986 0.000029204 0.000076395 -0.000050354 0.000030112 -0.000076525 204.18189999999993 AuxInfo=1/0/N:17,16,13,15,14,12,11,10,9,7,8,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4s5;s4;s2;s3;s6;s8;s5;s10s11;s9s12;s6;s8;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000034859 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:17,16,13,15,14,12,11,10,9,7,8,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4s5;s4;s2;s3;s6;s8;s5;s10s11;s9s12;s6;s8;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1835.inp" -scrdir="/scratch/" chk=000034859-Freq.chk nprocshared=8 mem=31GB #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 000034859 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 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 1 1 1 1 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 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 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 (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| 0.001135 0.000239 0.009043 0.002282 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.664740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.6136053226 202 472 202 59 59 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 33 33 33 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 0 204.18189999999993 AuxInfo=1/0/N:17,16,13,15,14,12,11,10,9,7,8,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4s5;s4;s2;s3;s6;s8;s5;s10s11;s9s12;s6;s8;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.482072 0.000000 1.458785 2.519766 0.000000 2.531786 1.453086 2.874310 0.000000 2.539614 2.907175 1.456853 2.476314 0.000000 1.454945 2.607150 2.483240 3.900786 3.836109 0.000000 2.889212 2.501532 2.450065 1.440620 1.380979 4.340277 0.000000 3.866094 2.524725 4.316250 1.442884 3.769296 5.128042 2.484733 0.000000 2.580113 1.433085 3.868223 2.451346 4.336071 3.131984 3.778524 2.838477 0.000000 2.510040 3.840605 1.428408 4.301856 2.474166 2.848973 3.734447 5.742895 5.084144 0.000000 2.478650 3.871808 2.814633 5.005829 4.270379 1.412315 5.123455 6.338633 4.539509 2.417026 0.000000 4.367726 2.886581 5.181265 2.456670 4.931123 5.367454 3.764208 1.402914 2.449421 6.592204 6.713937 0.000000 3.933018 4.426196 2.590189 3.858330 1.519194 5.071870 2.508133 4.988148 5.853891 2.911469 5.183453 6.264592 0.000000 2.897293 4.376917 2.459055 5.191411 3.766244 2.480781 4.906845 6.618147 5.366014 1.394267 1.414239 7.256412 4.303506 0.000000 3.860209 2.479802 4.996718 2.823148 5.153877 4.532051 4.263620 2.444510 1.400819 6.311702 5.937687 1.417110 6.623695 6.715944 0.000000 2.657719 3.208785 3.937761 4.657098 5.190026 1.525495 5.440770 5.613894 3.016971 4.365168 2.467402 5.463973 6.520507 3.809838 4.316928 0.000000 5.114060 3.922494 5.236768 2.583288 4.309494 6.473422 2.931374 1.520993 4.359322 6.610527 7.583353 2.524822 5.171502 7.664460 3.833090 7.088078 0.000000 3.983373 3.485185 3.440344 2.187435 2.133644 5.434116 1.094164 2.682423 4.637490 4.605958 6.183112 4.080096 2.681090 5.864309 4.873996 6.518426 2.507305 0.000000 2.847844 2.198524 4.283700 3.453665 5.032512 2.857288 4.686520 3.920717 1.083931 5.300818 4.239382 3.407144 6.542060 5.297589 2.122830 2.245098 5.441023 5.617151 0.000000 3.494743 4.701919 2.182890 4.906445 2.670284 3.942098 4.046504 6.312601 6.025669 1.093125 3.410098 7.306206 2.483050 2.153855 7.179605 5.457320 6.977782 4.725316 6.328855 0.000000 3.464506 4.760197 3.910824 5.991847 5.366411 2.159809 6.199127 7.271875 5.207368 3.406148 1.096194 7.516327 6.244793 2.168673 6.601658 2.592828 8.575110 7.266651 4.705081 4.309888 0.000000 5.463912 3.982701 6.247690 3.453440 5.897471 6.442241 4.648746 2.167006 3.439290 7.665953 7.800082 1.096188 7.154552 8.351787 2.183196 6.447802 2.718635 4.777029 4.299329 8.348249 8.582421 0.000000 4.300739 4.953144 2.921348 4.519918 2.188438 5.288151 3.250303 5.681028 6.368147 2.905450 5.221037 6.919687 1.106853 4.214765 7.207782 6.763511 5.896064 3.455070 6.982251 2.292988 6.231030 7.825081 0.000000 4.705121 4.908537 3.499904 4.032188 2.165710 5.965083 2.591625 4.904767 6.287519 3.998210 6.209453 6.270859 1.102650 5.392375 6.855245 7.351681 4.758515 2.290895 7.095602 3.573797 7.285757 7.043371 1.783121 0.000000 4.300575 4.952620 2.921408 4.519284 2.188415 5.288193 3.249844 5.680195 6.367478 2.905962 5.221376 6.918771 1.106856 4.215273 7.206934 6.763806 5.895131 3.454556 6.981574 2.293917 6.231471 7.824082 1.781323 1.783125 0.000000 3.992540 5.472233 3.455998 6.255979 4.644230 3.465610 5.872438 7.689858 6.442056 2.170666 2.182882 8.350834 4.917153 1.095345 7.801552 4.648985 8.691269 6.774088 6.317455 2.494592 2.498447 9.445948 4.689875 6.019619 4.690558 0.000000 4.738432 3.462906 5.975687 3.918990 6.226553 5.180795 5.359482 3.435246 2.160398 7.235801 6.590303 2.181449 7.707381 7.507976 1.095862 4.656208 4.705296 5.952275 2.426436 8.151790 7.124952 2.513047 8.274035 7.951106 8.273114 8.573413 0.000000 3.024420 3.255434 4.363128 4.663981 5.493020 2.200207 5.582151 5.465551 2.802592 4.933158 3.218462 5.172037 6.875015 4.491527 3.966623 1.105587 6.953542 6.621602 1.962809 6.010404 3.359295 6.096548 7.052418 7.636550 7.275257 5.349452 4.199211 0.000000 3.531311 4.275485 4.634351 5.712174 5.992334 2.158744 6.397096 6.710882 4.110001 4.758363 2.482339 6.559203 7.215720 3.895491 5.379537 1.103464 8.176454 7.486849 3.272680 5.818258 2.120782 7.529450 7.371350 8.123418 7.372257 4.522527 5.632023 1.775277 0.000000 3.026112 3.258037 4.364686 4.666958 5.495268 2.200254 5.584965 5.468707 2.804993 4.933813 3.217532 5.174986 6.876938 4.491133 3.969138 1.105595 6.956769 6.624582 1.963931 6.011168 3.357374 6.099458 7.276735 7.638891 7.054078 5.348625 4.201158 1.791827 1.775241 0.000000 6.001099 4.691953 6.261497 3.490386 5.398413 7.293233 4.017692 2.167340 4.844016 7.656099 8.479612 2.599670 6.271075 8.658702 4.015218 7.744400 1.102985 3.599213 5.891424 8.062152 9.431515 2.323150 6.985374 5.823181 6.984406 9.704224 4.690243 7.529545 8.846228 7.532813 0.000000 5.336220 4.293017 5.276529 2.918597 4.222855 6.728119 2.927902 2.189920 4.886902 6.582910 7.747152 3.266699 4.901280 7.707579 4.492318 7.456857 1.106636 2.319994 5.955388 6.848011 8.766741 3.490117 5.758647 4.390105 5.475126 8.694498 5.389247 7.476662 8.522107 7.263191 1.782629 0.000000 5.336241 4.293084 5.276548 2.918533 4.222745 6.728131 2.927687 2.189927 4.887095 6.582977 7.747175 3.266913 4.901359 7.707661 4.492580 7.456543 1.106636 2.319596 5.955703 6.848073 8.766724 3.490379 5.476282 4.390010 5.757946 8.694594 5.389612 7.259755 8.521396 7.479589 1.782627 1.782183 0.000000 C17H16 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 0 204.18189999999993 AuxInfo=1/0/N:17,16,13,15,14,12,11,10,9,7,8,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4s5;s4;s2;s3;s6;s8;s5;s10s11;s9s12;s6;s8;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7256413 0.4155422 0.2655675 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8380 LenP2D= 28014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -656.253746069849 -656.361956472820 -0.108210402971 -656.516891153613 -0.154934680793 -656.514061901345 0.002829252267 -656.529299582190 -0.015237680845 -656.529834510657 -0.000534928467 -656.529854732262 -0.000020221605 -656.529861537097 -0.000006804835 -656.529854298952 0.000007238144 -656.529854158511 0.000000140441 -656.529854516318 -0.000000357806 -656.529854587511 -0.000000071194 -656.529854596926 -0.000000009415 -656.529854597502 -0.000000000577 -656.529854597481 0.000000000021 -656.529854597517 -0.000000000036 -656.529854598 16 6.529850338068e+02 -3.732071257688e+03 1.317942763961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523560. IVT= 144192 IEndB= 144192 NGot= 4160749568 MDV= 3950408621 LenX= 3950408621 LenY= 3950367376 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389076. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 8.68D+02 2.04D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 1.33D+02 1.74D+00. 99 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 1.05D+00 8.64D-02. 99 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 2.61D-04 1.19D-03. 68 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 3.30D-08 1.53D-05. 11 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 3.03D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 4.65D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.528 -10.834 217.939 0.001 0.000 84.634 592.780 -40.425 450.232 0.012 0.024 136.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1644.300S Mon May 8 16:28:35 2017 -9.91942 -9.91751 -9.91578 -9.91175 -9.91126 -9.91085 -9.90894 -9.90085 -9.89839 -9.89816 -9.89757 -9.89671 -9.89425 -9.89391 -9.89180 -9.89133 -9.89049 -0.79642 -0.76840 -0.73975 -0.70945 -0.69611 -0.67781 -0.65956 -0.62594 -0.61732 -0.60453 -0.55792 -0.55423 -0.52310 -0.50534 -0.46668 -0.45946 -0.43724 -0.42964 -0.41136 -0.39091 -0.38087 -0.37989 -0.37267 -0.37213 -0.36935 -0.36533 -0.35618 -0.34349 -0.33863 -0.33011 -0.32967 -0.32649 -0.31572 -0.30538 -0.30059 -0.27917 -0.27446 -0.26628 -0.24213 -0.22573 -0.19700 -0.18260 -0.06480 -0.05657 -0.01992 0.00041 0.03658 0.08275 0.09310 0.09426 0.09685 0.10840 0.11276 0.12288 0.13211 0.13491 0.14057 0.14336 0.14731 0.15638 0.15728 0.16192 0.16195 0.17321 0.18283 0.18436 0.18887 0.19525 0.20925 0.22304 0.22660 0.24050 0.24189 0.24823 0.24906 0.25624 0.25923 0.26166 0.28155 0.28825 0.29735 0.29803 0.30054 0.30368 0.31021 0.32082 0.33011 0.34136 0.34755 0.35382 0.35714 0.37223 0.37423 0.37478 0.37888 0.38441 0.38662 0.39580 0.40016 0.40367 0.41082 0.41087 0.41830 0.42972 0.43643 0.44516 0.44820 0.45207 0.47849 0.48053 0.48246 0.50129 0.51763 0.52867 0.53144 0.53703 0.56063 0.57641 0.58425 0.59167 0.60014 0.61741 0.63168 0.64207 0.65743 0.66406 0.67947 0.68784 0.71509 0.73742 0.79047 0.81836 0.83396 0.86954 0.88967 0.90110 0.91219 0.94442 0.95403 0.97891 0.99532 0.99695 1.01296 1.02789 1.04398 1.06862 1.07265 1.08871 1.08985 1.09485 1.10838 1.11030 1.14586 1.16808 1.18630 1.19777 1.20738 1.21827 1.24451 1.26976 1.28078 1.28963 1.34339 1.39715 1.43644 1.44280 1.46707 1.49504 22.28214 22.47890 22.52732 22.58099 22.60143 22.62903 22.63052 22.63513 22.64843 22.66502 22.70552 22.71283 22.73264 22.76818 22.79504 22.81094 22.82839 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 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 H H H H 0.082740 0.247286 0.268453 0.234001 0.339666 0.364899 -0.758692 0.275591 -0.363496 -0.409268 -0.438862 -0.458154 -0.864206 -0.279248 -0.295585 -0.880965 -0.837432 0.248256 0.244752 0.252053 0.224796 0.233805 0.231197 0.244794 0.231245 0.227913 0.222596 0.235397 0.236996 0.235338 0.239644 0.232253 0.232237 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 C C C C C C C C C C C C C C C C C 0.082740 0.247286 0.268453 0.234001 0.339666 0.364899 -0.510436 0.275591 -0.118744 -0.157215 -0.214066 -0.224349 -0.156970 -0.051335 -0.072989 -0.173233 -0.133297 0.00000 -3.16919566e-03 1.39770982e-01 -8.56882562e-05 2.82527555e+02 -1.08344097e+01 2.17939143e+02 1.27134757e-03 4.83695797e-04 8.46344730e+01 -25.7933 -0.0005 -0.0005 0.0004 3.4234 6.4730 12.4295 61.8841 135.9600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.4921 61.8743 135.9566 178.0977 180.5522 211.0221 222.7199 236.5104 274.3245 281.1131 327.4261 328.2486 337.2549 373.0831 425.3938 447.4891 466.2929 493.0371 504.3372 533.0279 540.6149 551.1550 579.5200 597.2247 638.0276 663.6465 744.3541 744.5856 762.6289 795.9022 838.2125 847.8480 856.5574 890.5515 895.0583 906.5031 911.3287 975.6377 980.2327 993.1014 1000.3267 1021.8922 1044.1735 1046.8673 1048.8061 1050.2445 1101.8198 1127.9579 1143.2088 1183.3222 1192.7776 1232.7117 1253.4579 1257.6000 1278.2171 1291.0175 1347.8972 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