Gaussian 09 GINC-KIMIK2030 CBGUSER 000294580 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:11,8,7,10,9,6,5,4,13,12,3,2,1/CRV:9.3,10.3,12.1,13.1/rA:28O1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s1s3s9;s2s3s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23369.inp" -scrdir="/scratch/" chk=000294580.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 12 13 28 5 6 9 14 7 10 15 8 11 16 8 17 18 19 20 12 21 22 13 23 24 25 26 27 1.2145 1.2146 1.4256 1.4251 1.0378 1.5576 1.5574 1.5328 1.1175 1.5473 1.5339 1.1178 1.5434 1.5252 1.1162 1.5341 1.1023 1.1045 1.1013 1.1047 1.5054 1.1158 1.1102 1.5056 1.1103 1.1155 1.0964 1.0965 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 11 5 5 5 8 8 17 6 6 6 7 7 19 4 4 4 12 12 21 5 5 5 13 13 23 6 6 6 25 25 26 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 28 28 6 9 14 9 14 14 7 10 15 10 15 15 8 11 16 11 16 16 8 17 18 17 18 18 7 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 3 9 9 3 10 10 130.3919 114.8001 114.7883 106.5701 114.6737 107.7349 110.7601 108.7772 108.1616 106.6679 114.7162 107.8225 110.9013 108.4586 108.0869 105.2163 112.4427 109.3231 112.5582 108.427 108.7453 106.1362 111.241 111.401 111.7761 110.2882 106.0849 105.2667 111.6367 111.0592 112.0567 110.7897 106.1364 112.8856 109.3079 111.1166 107.6826 110.3893 105.0994 112.9547 111.0136 109.4532 110.4009 107.598 105.056 111.6051 111.2195 112.2031 107.2976 107.1354 107.1046 116.6256 123.8399 119.5252 116.6468 123.7237 119.624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 28 28 12 12 28 28 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 10 10 10 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 11 11 11 16 16 16 4 4 4 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 4 4 21 21 22 22 5 5 23 23 24 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 1 9 1 9 2 10 2 10 7 10 15 7 10 15 7 10 15 8 11 16 8 11 16 8 11 16 12 21 22 12 21 22 12 21 22 8 17 18 8 17 18 8 17 18 13 23 24 13 23 24 13 23 24 7 19 20 7 19 20 7 19 20 25 26 27 25 26 27 25 26 27 6 19 20 6 19 20 6 19 20 1 3 1 3 1 3 2 3 2 3 2 3 178.4562 -2.6156 0.1817 179.1099 -179.3191 1.5068 -1.0444 179.7815 -1.6284 121.5862 -117.951 -124.5615 -1.3469 119.1159 114.971 -121.8144 -1.3516 20.2529 143.1058 -96.0113 145.6028 -91.5443 29.3386 -95.6493 27.2036 148.0864 -72.2463 167.9365 52.3932 167.1049 47.2877 -68.2556 47.9851 -71.8321 172.6246 -17.8025 -139.5921 102.2692 -143.3618 94.8486 -23.2901 98.0949 -23.6947 -141.8334 73.5267 -51.1003 -166.6182 -165.558 69.815 -45.7029 -46.7901 -171.417 73.0651 -31.3869 -153.1922 88.5703 -154.1657 84.029 -34.2085 85.49 -36.3154 -154.5529 60.385 -179.8247 -59.8744 179.0101 -61.1996 58.7507 -60.829 58.9613 178.9116 30.5818 152.1142 -89.5534 152.0289 -86.4387 31.8936 -90.2112 31.3212 149.6535 -118.8586 62.295 1.8897 -176.9568 116.106 -62.7405 120.2233 -60.6643 -114.8164 64.296 -0.6922 178.4203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5601 LenP2D= 19578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00373 0.00430 0.00675 0.00836 0.01138 0.01357 0.01508 0.02155 0.02677 0.02737 0.03552 0.03822 0.03919 0.04105 0.04249 0.04467 0.04745 0.04884 0.05140 0.05315 0.05397 0.05481 0.05498 0.05573 0.05672 0.06181 0.06270 0.06802 0.06983 0.07103 0.08262 0.09492 0.09791 0.09970 0.11215 0.12360 0.13744 0.14501 0.15947 0.16001 0.16028 0.16031 0.18698 0.18801 0.19857 0.23457 0.24309 0.24892 0.25009 0.26300 0.27186 0.27632 0.27775 0.28133 0.28705 0.30364 0.30712 0.31757 0.31807 0.31882 0.31979 0.32043 0.32195 0.32573 0.32635 0.33181 0.33379 0.33528 0.34059 0.34081 0.34133 0.34401 0.39652 0.41326 0.42705 0.86287 0.97845 RFO step: Lambda=-1.35728329D-08. 1 2 0.00094106 0.00000060 0.00000058 0.00000040 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 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 D90 D91 D92 2.38608 2.38605 2.67694 2.67700 1.94577 2.98195 2.95988 2.93060 2.09466 2.94791 2.92987 2.09243 2.92881 2.90952 2.10203 2.91924 2.08701 2.09553 2.08777 2.09505 2.87645 2.08521 2.09304 2.87691 2.09308 2.08505 2.09028 2.08944 2.09136 2.32577 1.97882 1.97850 1.85157 2.01114 1.89594 1.94285 1.88219 1.87630 1.83925 2.01675 1.89131 1.94715 1.89005 1.87568 1.81163 1.98701 1.88328 2.00125 1.87793 1.89630 1.82088 1.95659 1.91882 1.98049 1.91359 1.87341 1.80185 1.96608 1.91551 1.97487 1.92724 1.87805 2.00124 1.91340 1.91947 1.83886 1.91812 1.86665 2.00145 1.91936 1.91117 1.91832 1.84074 1.86673 1.95055 1.94109 1.93218 1.87633 1.87958 1.88116 2.06245 2.14128 2.07940 2.06228 2.14102 2.07987 -3.12268 0.02996 0.00304 -3.12751 3.12899 -0.01992 0.00327 3.13754 0.01777 2.17575 -2.00229 -2.14034 0.01764 2.12278 2.03719 -2.08802 0.01712 0.41117 2.59867 -1.57825 2.61146 -1.48423 0.62204 -1.61755 0.56995 2.67621 -1.23363 2.98585 0.93815 2.94045 0.87674 -1.17096 0.88272 -1.18100 3.05449 -0.44281 -2.59295 1.60790 -2.64432 1.48872 -0.59361 1.57811 -0.57203 -2.65436 1.21215 -0.95996 -3.00636 -2.97080 1.14027 -0.90613 -0.90144 -3.07355 1.16323 -0.68892 -2.82519 1.36590 -2.86729 1.27963 -0.81247 1.30433 -0.83194 -2.92404 1.01924 3.11637 -1.07593 3.10204 -1.08402 1.00687 -1.07971 1.01741 3.10831 0.70535 2.83573 -1.34123 2.83987 -1.31293 0.79330 -1.34896 0.78142 2.88765 -2.12185 1.00817 -0.01648 3.11354 1.98885 -1.16432 2.11620 -1.01773 -1.99432 1.15493 0.01219 -3.12175 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00005 -0.00005 0.00000 -0.00006 0.00001 0.00008 0.00000 0.00001 0.00009 0.00000 -0.00003 0.00008 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00006 0.00009 -0.00013 0.00004 -0.00006 0.00003 0.00001 0.00008 -0.00002 -0.00006 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00002 -0.00011 -0.00001 0.00000 0.00002 0.00004 0.00006 0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00002 0.00007 -0.00007 -0.00005 0.00001 0.00001 0.00002 -0.00015 -0.00007 -0.00003 0.00008 0.00006 0.00013 -0.00003 -0.00004 -0.00005 0.00004 0.00005 0.00004 -0.00004 -0.00004 0.00009 -0.00003 -0.00001 0.00005 -0.00030 -0.00033 0.00040 0.00037 0.00122 0.00108 0.00053 0.00039 0.00041 0.00041 0.00043 0.00054 0.00054 0.00056 0.00050 0.00050 0.00052 -0.00031 -0.00029 -0.00035 -0.00032 -0.00030 -0.00035 -0.00044 -0.00042 -0.00047 -0.00010 -0.00011 -0.00007 -0.00004 -0.00005 -0.00001 0.00002 0.00001 0.00005 -0.00033 -0.00028 -0.00035 -0.00035 -0.00030 -0.00037 -0.00025 -0.00021 -0.00027 -0.00026 -0.00020 -0.00030 -0.00023 -0.00017 -0.00027 -0.00034 -0.00028 -0.00038 0.00009 0.00012 0.00008 0.00007 0.00010 0.00007 0.00008 0.00011 0.00007 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00003 0.00002 0.00014 0.00012 0.00009 0.00006 0.00004 0.00002 0.00018 0.00016 0.00013 -0.00039 -0.00036 -0.00042 -0.00039 -0.00039 -0.00036 -0.00092 -0.00078 -0.00106 -0.00091 -0.00084 -0.00069 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00007 0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00007 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00006 -0.00002 0.00002 0.00005 0.00003 -0.00001 -0.00009 -0.00004 0.00011 0.00000 0.00003 0.00007 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00004 0.00005 -0.00003 0.00006 -0.00003 -0.00002 0.00007 0.00000 0.00001 -0.00005 0.00001 -0.00005 -0.00009 -0.00003 -0.00001 0.00007 0.00004 0.00004 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00005 -0.00010 -0.00024 -0.00016 0.00026 0.00034 0.00073 0.00085 0.00023 0.00035 0.00042 0.00051 0.00045 0.00044 0.00052 0.00046 0.00047 0.00055 0.00049 -0.00036 -0.00034 -0.00035 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-0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00010 0.00000 0.00003 0.00001 0.00001 0.00005 -0.00002 0.00003 0.00002 0.00003 -0.00006 0.00000 0.00014 -0.00007 -0.00003 -0.00004 0.00002 -0.00003 -0.00024 -0.00010 -0.00004 0.00015 0.00009 0.00017 -0.00004 -0.00003 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00006 0.00007 0.00002 0.00003 -0.00005 -0.00054 -0.00049 0.00065 0.00070 0.00195 0.00193 0.00076 0.00074 0.00083 0.00092 0.00087 0.00098 0.00106 0.00102 0.00096 0.00105 0.00100 -0.00067 -0.00063 -0.00070 -0.00075 -0.00071 -0.00078 -0.00080 -0.00076 -0.00083 -0.00042 -0.00041 -0.00031 -0.00033 -0.00032 -0.00022 -0.00035 -0.00034 -0.00024 -0.00066 -0.00060 -0.00069 -0.00063 -0.00057 -0.00066 -0.00064 -0.00058 -0.00067 -0.00026 -0.00020 -0.00033 -0.00022 -0.00016 -0.00029 -0.00024 -0.00018 -0.00031 0.00027 0.00022 0.00019 0.00022 0.00017 0.00015 0.00029 0.00024 0.00021 -0.00006 -0.00007 -0.00007 0.00005 0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00023 0.00027 0.00025 0.00016 0.00021 0.00018 0.00023 0.00028 0.00025 -0.00048 -0.00054 -0.00051 -0.00057 -0.00056 -0.00062 -0.00167 -0.00164 -0.00186 -0.00184 -0.00154 -0.00152 2.38610 2.38607 2.67692 2.67697 1.94576 2.98182 2.95996 2.93069 2.09466 2.94791 2.92997 2.09243 2.92880 2.90954 2.10202 2.91924 2.08700 2.09553 2.08778 2.09505 2.87643 2.08521 2.09306 2.87685 2.09305 2.08503 2.09027 2.08943 2.09136 2.32571 1.97885 1.97855 1.85157 2.01114 1.89602 1.94273 1.88227 1.87627 1.83927 2.01667 1.89134 1.94724 1.89000 1.87567 1.81173 1.98700 1.88326 2.00123 1.87792 1.89626 1.82078 1.95659 1.91886 1.98050 1.91360 1.87346 1.80184 1.96611 1.91552 1.97491 1.92718 1.87805 2.00138 1.91333 1.91944 1.83881 1.91814 1.86662 2.00120 1.91926 1.91114 1.91847 1.84083 1.86690 1.95051 1.94106 1.93216 1.87636 1.87961 1.88119 2.06244 2.14123 2.07947 2.06229 2.14105 2.07982 -3.12322 0.02947 0.00369 -3.12680 3.13094 -0.01799 0.00403 3.13828 0.01860 2.17667 -2.00142 -2.13936 0.01871 2.12380 2.03815 -2.08697 0.01813 0.41049 2.59804 -1.57895 2.61071 -1.48493 0.62126 -1.61835 0.56920 2.67539 -1.23405 2.98543 0.93784 2.94012 0.87642 -1.17118 0.88237 -1.18134 3.05425 -0.44347 -2.59355 1.60721 -2.64495 1.48815 -0.59427 1.57747 -0.57261 -2.65503 1.21189 -0.96016 -3.00669 -2.97102 1.14012 -0.90642 -0.90168 -3.07373 1.16292 -0.68865 -2.82497 1.36609 -2.86707 1.27980 -0.81232 1.30462 -0.83170 -2.92382 1.01918 3.11629 -1.07599 3.10209 -1.08398 1.00691 -1.07972 1.01740 3.10830 0.70557 2.83600 -1.34098 2.84004 -1.31272 0.79348 -1.34873 0.78170 2.88790 -2.12233 1.00764 -0.01700 3.11297 1.98828 -1.16493 2.11454 -1.01937 -1.99618 1.15310 0.01065 -3.12326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.006899 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.887385e-08 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 12 13 28 5 6 9 14 7 10 15 8 11 16 8 17 18 19 20 12 21 22 13 23 24 25 26 27 1.2627 1.2626 1.4166 1.4166 1.0297 1.578 1.5663 1.5508 1.1084 1.56 1.5504 1.1073 1.5499 1.5397 1.1123 1.5448 1.1044 1.1089 1.1048 1.1087 1.5222 1.1034 1.1076 1.5224 1.1076 1.1034 1.1061 1.1057 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 12 13 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 11 5 5 5 8 8 17 6 6 6 7 7 19 4 4 4 12 12 21 5 5 5 13 13 23 6 6 6 25 25 26 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 28 28 6 9 14 9 14 14 7 10 15 10 15 15 8 11 16 11 16 16 8 17 18 17 18 18 7 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 3 9 9 3 10 10 133.2568 113.3782 113.3598 106.087 115.2297 108.6295 111.317 107.8415 107.5041 105.3812 115.5513 108.3638 111.5634 108.2921 107.4685 103.7988 113.8472 107.9041 114.6629 107.5974 108.6502 104.3287 112.1043 109.9404 113.4738 109.6405 107.3386 103.2386 112.6483 109.7505 113.1519 110.4228 107.6042 114.6626 109.6297 109.9778 105.3588 109.9004 106.9512 114.6745 109.9715 109.5022 109.9117 105.4668 106.9555 111.7581 111.2161 110.7055 107.5058 107.6922 107.7827 118.1697 122.6864 119.1407 118.1598 122.6713 119.1676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 28 28 12 12 28 28 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 10 10 10 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 11 11 11 16 16 16 4 4 4 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 4 4 21 21 22 22 5 5 23 23 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 1 9 1 9 2 10 2 10 7 10 15 7 10 15 7 10 15 8 11 16 8 11 16 8 11 16 12 21 22 12 21 22 12 21 22 8 17 18 8 17 18 8 17 18 13 23 24 13 23 24 13 23 24 7 19 20 7 19 20 7 19 20 25 26 27 25 26 27 25 26 27 6 19 20 6 19 20 6 19 20 1 3 1 3 1 3 2 3 2 3 2 -178.9164 1.7165 0.174 -179.193 179.2777 -1.1414 0.1871 179.768 1.0183 124.6616 -114.7229 -122.6324 1.0108 121.6264 116.7222 -119.6345 0.981 23.5581 148.8928 -90.4272 149.6254 -85.0398 35.6402 -92.6789 32.6558 153.3358 -70.6816 171.0764 53.7521 168.4754 50.2333 -67.0909 50.5759 -67.6662 175.0095 -25.3712 -148.5652 92.1258 -151.5084 85.2976 -34.0115 90.4192 -32.7748 -152.0839 69.4511 -55.0016 -172.2519 -170.2144 65.3329 -51.9174 -51.6489 -176.1016 66.6481 -39.4724 -161.8716 78.2602 -164.2837 73.3171 -46.5511 74.7324 -47.6668 -167.535 58.3982 178.5546 -61.6461 177.7336 -62.11 57.6893 -61.8629 58.2934 178.0928 40.4135 162.4754 -76.8468 162.7128 -75.2254 45.4525 -77.2898 44.772 165.4499 -121.5728 57.7642 -0.9444 178.3926 113.9526 -66.7104 121.2495 -58.3115 -114.2662 66.1728 0.6982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:11,8,7,10,9,6,5,4,13,12,3,2,1/CRV:9.3,10.3,12.1,13.1/rA:28O1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s1s3s9;s2s3s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.486967 0.000000 2.249248 2.249157 0.000000 3.478941 4.385019 3.125156 0.000000 4.361107 3.488564 3.114709 1.557575 0.000000 4.716717 5.765341 4.622916 1.557381 2.497011 0.000000 5.752362 4.706192 4.611079 2.490506 1.547283 2.445908 0.000000 5.929653 5.932851 5.347239 2.463583 2.463126 1.543394 1.534110 0.000000 2.403673 4.301845 2.532542 1.532758 2.601656 2.543033 3.668175 3.751469 0.000000 4.303384 2.402639 2.533559 2.603215 1.533879 3.651610 2.537774 3.737480 2.838964 0.000000 5.085233 6.939806 5.532302 2.562318 3.776061 1.525247 3.786852 2.552367 3.368776 5.031032 0.000000 1.214504 3.617673 1.425570 2.531868 3.223943 3.887411 4.623076 4.959767 1.505425 3.101294 4.565117 0.000000 3.617208 1.214599 1.425086 3.239954 2.533972 4.629023 3.877898 4.958569 3.099548 1.505611 5.801967 2.587677 0.000000 3.367683 4.660450 3.291488 1.117502 2.176066 2.189671 3.185293 3.006678 2.160081 3.329605 2.588534 2.676456 3.620630 0.000000 4.597272 3.378619 3.254705 2.177434 1.117779 3.216084 2.176859 3.025466 3.311187 2.160278 4.226666 3.573685 2.669342 2.240239 0.000000 4.893915 6.052506 4.874259 2.195888 3.047797 1.116250 2.890710 2.171918 2.575396 3.826618 2.160247 4.069270 4.885641 3.057604 3.979052 0.000000 6.546826 4.926452 5.215878 3.368265 2.201159 3.387771 1.102337 2.196219 4.634828 3.094718 4.559467 5.422881 4.318370 3.838464 2.340370 3.940804 0.000000 6.139902 4.862632 4.914195 3.111563 2.204783 2.949570 1.104463 2.179071 3.944172 2.577105 4.402953 4.967867 4.070478 4.009519 3.034035 2.983077 1.763413 0.000000 6.798681 6.785366 6.260779 3.407913 3.403897 2.201932 2.198950 1.101336 4.505987 4.481418 3.025925 5.831726 5.820434 4.037280 4.051396 2.392296 2.741115 2.395907 0.000000 6.357809 6.384848 5.834731 2.960074 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85923 0.97351 0.83111 1.25811 1.11560 1.03665 0.39204 0.23265 0.35615 1.13244 0.85923 0.97351 0.83106 1.13777 1.24646 1.02607 0.26973 0.36291 0.34899 1.15928 0.83098 0.83728 0.72443 1.00214 0.97188 1.11979 0.23532 0.04713 0.44361 1.17435 0.81404 0.72286 0.58805 0.86139 0.86269 0.89003 0.04738 0.02527 0.12316 1.17433 0.81408 0.72367 0.56379 0.86143 0.85713 0.89746 0.03062 0.02138 0.13048 1.17435 0.81410 0.72598 0.55672 0.84876 0.86705 0.89658 0.02367 0.03642 0.13441 1.17429 0.81417 0.72468 0.63461 0.84882 0.89910 0.91828 0.08373 0.17074 0.24429 1.17429 0.81419 0.72434 0.62175 0.89196 0.85454 0.91967 0.15266 0.09241 0.23263 1.17422 0.81410 0.72630 0.66066 0.86408 0.93885 0.89683 0.12636 0.18908 0.15302 1.17423 0.81410 0.72669 0.66346 0.86674 0.93129 0.90025 0.09087 0.21575 0.15565 1.17422 0.81429 0.72686 0.69071 0.91113 0.90205 0.91067 0.21143 0.19371 0.21998 1.17455 0.81393 0.79713 0.24200 0.89012 0.84781 0.75038 0.13361 0.06839 0.15085 1.17455 0.81395 0.79748 0.24281 0.90193 0.83768 0.74875 0.11058 0.09425 0.14974 0.51422 0.23748 0.51498 0.22918 0.51596 0.25965 0.51642 0.25314 0.51701 0.25781 0.51688 0.25912 0.51542 0.27434 0.50435 0.24958 0.50896 0.26491 0.50885 0.26796 0.50430 0.24543 0.51509 0.26243 0.51460 0.26103 0.51411 0.26694 0.47894 0.17255 -4.2559 1.1668 1.1448 4.5590 -86.0149 -90.7622 -74.9060 -2.2234 1.3330 0.2847 -2.1205 -6.8679 8.9884 -2.2234 1.3330 0.2847 -0.9008 29.4136 -1.8998 -27.9446 -20.5694 2.1390 9.4189 0.1755 5.2918 4.1696 -2101.6506 -1183.9117 -182.6096 -98.9965 -17.3816 34.2232 -11.6186 -6.4470 -3.5588 -617.0386 -367.8856 -208.0533 12.1339 7.4335 -5.3577 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 0 166.11249999999995 AuxInfo=1/0/N:11,8,7,10,9,6,5,4,13,12,3,2,1/CRV:9.3,10.3,12.1,13.1/rA:28O1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s1s3s9;s2s3s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.577935 0.000000 2.299956 2.299846 0.000000 3.579527 4.470324 3.135469 0.000000 4.480340 3.577396 3.140693 1.577980 0.000000 4.815720 5.866666 4.643732 1.566299 2.512579 0.000000 5.851274 4.822752 4.636986 2.495865 1.559965 2.425911 0.000000 6.020262 6.020419 5.354519 2.452216 2.452074 1.549860 1.544795 0.000000 2.446862 4.392720 2.534490 1.550808 2.642197 2.573779 3.680111 3.788563 0.000000 4.393377 2.446891 2.535076 2.646565 1.550423 3.715147 2.571988 3.797838 2.907844 0.000000 5.161562 7.070199 5.564210 2.602654 3.851507 1.539654 3.840881 2.600781 3.360789 5.118366 0.000000 1.262660 3.674221 1.416578 2.586882 3.288787 3.948427 4.670664 5.010078 1.522153 3.143521 4.617416 0.000000 3.674309 1.262641 1.416607 3.282568 2.586934 4.688071 3.948153 5.011685 3.142892 1.522397 5.882134 2.600726 0.000000 3.488530 4.738455 3.309058 1.108445 2.199128 2.178487 3.207695 2.950493 2.160488 3.358126 2.643323 2.742421 3.657827 0.000000 4.771721 3.488635 3.330892 2.194764 1.107264 3.204016 2.178024 2.934573 3.363850 2.158820 4.307957 3.682729 2.749217 2.280984 0.000000 4.996271 6.104173 4.870829 2.182163 2.990749 1.112345 2.750092 2.163744 2.613987 3.828112 2.168688 4.121990 4.896856 3.046760 3.908483 0.000000 6.697051 5.010746 5.258345 3.427843 2.224806 3.419747 1.104398 2.228283 4.673264 3.059919 4.714863 5.503748 4.369115 3.955088 2.395819 3.817596 0.000000 6.111447 5.024508 4.888731 3.012166 2.200696 2.799555 1.108905 2.183488 3.826710 2.638902 4.291675 4.905688 4.146185 3.939535 3.058266 2.665757 1.783064 0.000000 6.943779 6.954335 6.342750 3.437788 3.440768 2.222918 2.224638 1.104801 4.617785 4.634674 3.005147 5.948716 5.956862 3.988136 3.976294 2.459907 2.717572 2.479460 0.000000 6.314194 6.300486 5.680095 2.835102 2.832144 2.189169 2.193339 1.108653 4.332634 4.332445 2.761842 5.382577 5.375655 2.921963 2.899465 3.079723 2.500667 3.095305 1.786218 0.000000 2.496363 5.431508 3.400904 2.184568 3.574693 2.733807 4.434571 4.193425 1.103444 4.000059 3.025972 2.103395 4.200456 2.539136 4.248142 2.706736 5.474223 4.574717 4.911786 4.697812 0.000000 3.126406 4.425998 2.880852 2.192135 2.851938 2.876320 3.636271 3.957690 1.107591 2.725630 3.900480 2.165972 3.203090 3.084305 3.789548 2.505004 4.654400 3.455446 4.629154 4.722291 1.776797 0.000000 4.419926 3.128361 2.877852 2.866897 2.191729 3.688503 2.861499 3.973518 2.729795 1.107609 5.121787 3.199878 2.166344 3.795392 3.083143 3.474971 3.543941 2.519767 4.651078 4.730813 3.746277 2.136875 0.000000 5.432687 2.498272 3.402430 3.577661 2.182525 4.472525 2.745127 4.205010 3.999741 1.103363 5.931610 4.201459 2.104998 4.240617 2.528661 4.581267 2.851951 2.736926 4.936679 4.693928 5.083389 3.742231 1.776796 0.000000 4.593447 7.216276 5.430896 2.869988 4.349836 2.203781 4.609468 3.559802 3.118156 5.427248 1.106126 4.278516 5.992911 2.858616 4.854035 2.541621 5.566406 4.960153 3.998793 3.792296 2.448458 3.723309 5.330850 6.361634 0.000000 6.178839 8.007872 6.581754 3.561956 4.650029 2.196632 4.307183 2.894487 4.288526 5.911597 1.105681 5.633863 6.818911 3.710854 5.154892 2.510108 5.121203 4.634071 2.881655 3.099706 3.904078 4.653805 5.823014 6.644927 1.783766 0.000000 5.376470 7.171610 5.739479 2.879312 4.014206 2.190943 4.107840 2.853270 3.868630 5.420838 1.106702 4.892986 6.063217 2.505880 4.183307 3.097124 4.814225 4.790238 3.388922 2.565766 3.620428 4.593335 5.636263 6.187290 1.786716 1.787386 0.000000 2.427048 2.426569 1.029657 4.076369 4.083000 5.606828 5.604284 6.324104 3.429266 3.429647 6.423353 2.055339 2.055155 4.082570 4.107928 5.865901 6.153460 5.885471 7.335438 6.572065 4.156985 3.810314 3.806006 4.158547 6.216975 7.471177 6.520684 0.000000 1.1587262 0.6186611 0.4256651 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5592 LenP2D= 19488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.154592053826 -594.051939716546 0.102652337280 -594.409576543627 -0.357636827081 -594.474316873296 -0.064740329670 -594.507332351789 -0.033015478493 -594.515050532302 -0.007718180513 -594.515389964072 -0.000339431770 -594.515400984789 -0.000011020717 -594.515472163187 -0.000071178398 -594.515471475330 0.000000687857 -594.515472395683 -0.000000920354 -594.515472422124 -0.000000026441 -594.515472429568 -0.000000007444 -594.515472431054 -0.000000001486 -594.515472431118 -0.000000000065 -594.515472431124 -0.000000000006 -594.515472431 16 5.921404013263e+02 -3.057711542172e+03 1.035177598868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67441033e+00 4.59058375e-01 4.50400684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 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 0.018738846 -0.069033170 -0.014085426 0.051994717 0.047507990 -0.018579942 -0.013340503 0.003695600 0.002732331 -0.004851062 -0.000919033 -0.004970952 0.000757872 0.004927959 -0.009404772 -0.002016588 0.001622272 -0.000807497 -0.003299494 0.007540118 -0.000131957 -0.005115624 0.001714037 0.000355177 -0.007580041 -0.007520563 0.009007970 -0.002458812 0.011194613 0.007915496 -0.003592597 -0.005768964 0.002983034 -0.000836170 0.051135063 0.011205225 -0.027398404 -0.041882871 0.014930003 -0.001847055 0.000121511 0.006060653 -0.000388119 0.000249719 0.006505068 0.001908416 0.000742010 -0.003131115 0.000271526 0.002152124 -0.000357812 0.002009787 -0.001464646 0.002800346 -0.002442833 0.000695623 0.001456688 0.001221314 -0.002250922 -0.002757230 0.006217704 0.004324316 -0.003937936 -0.000284610 0.000631467 -0.002712294 -0.000668209 -0.000421873 -0.002447144 0.002867589 -0.007388910 -0.003364558 0.002195807 -0.006375962 0.001524404 -0.006010391 -0.000293500 0.002417225 0.001474261 0.002831534 -0.006042543 -0.007527327 0.002234457 0.002837558 0.069033170 0.014436103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.527423379214 -594.527442604644 -0.000019225430 -594.527442325033 0.000000279611 -594.527442712931 -0.000000387898 -594.527442737100 -0.000000024169 -594.527442740274 -0.000000003174 -594.527442740289 -0.000000000015 -594.527442740302 -0.000000000013 -594.527442740309 -0.000000000006 -594.527442740 9 5.916055087514e+02 -3.039256411616e+03 1.026230388338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759086 -18.759055 -14.052765 -10.026574 -10.026549 -9.923443 -9.922596 -9.922494 -9.921271 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85916 0.97731 0.85455 1.26033 1.07945 1.03008 0.40743 0.24870 0.37133 1.13254 0.85916 0.97731 0.85470 1.12033 1.22930 1.02014 0.28772 0.37783 0.36235 1.15926 0.83100 0.83790 0.71397 1.01487 0.97462 1.11401 0.22982 0.02632 0.43263 1.17437 0.81406 0.72177 0.60045 0.85512 0.85464 0.89221 0.04912 0.02619 0.14002 1.17436 0.81410 0.72291 0.57430 0.85133 0.85157 0.90027 0.01938 0.03342 0.13443 1.17436 0.81411 0.72471 0.56173 0.84399 0.86179 0.89825 0.01262 0.02380 0.13379 1.17431 0.81418 0.72426 0.64036 0.84311 0.89921 0.91083 0.07921 0.18973 0.21469 1.17431 0.81420 0.72366 0.63054 0.89125 0.85068 0.91314 0.16865 0.09576 0.21146 1.17424 0.81412 0.72672 0.65932 0.85361 0.94187 0.89672 0.11637 0.17869 0.16069 1.17424 0.81412 0.72685 0.66324 0.85783 0.93382 0.90006 0.07858 0.20218 0.16564 1.17425 0.81431 0.72438 0.70746 0.90563 0.89312 0.90926 0.20923 0.18910 0.22260 1.17462 0.81398 0.79628 0.26808 0.88448 0.83489 0.73500 0.14541 0.05967 0.16052 1.17462 0.81400 0.79665 0.26815 0.89057 0.82751 0.73632 0.10879 0.10109 0.15743 0.51724 0.23733 0.51826 0.22912 0.51708 0.26775 0.51504 0.25471 0.51432 0.27681 0.51479 0.26022 0.51333 0.28326 0.50853 0.24398 0.50948 0.26621 0.50950 0.26792 0.50818 0.24329 0.51103 0.26966 0.51046 0.26839 0.50991 0.27683 0.48275 0.16489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N 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 -0.220869 -0.221385 -0.334416 -0.127949 -0.076063 -0.049151 -0.489904 -0.473646 -0.522341 -0.516569 -0.749338 0.127060 0.124880 0.245427 0.252613 0.215173 0.230243 0.208866 0.224993 0.203408 0.247489 0.224304 0.222583 0.248524 0.219309 0.221151 0.213256 0.352351 0.00000 -1.74716575e+00 4.94859643e-01 4.35965072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4409 1.2578 1.1081 4.7467 -87.0708 -91.4490 -75.3314 -2.0526 1.4399 0.5303 -2.4537 -6.8319 9.2856 -2.0526 1.4399 0.5303 -8.4443 32.1966 -1.5829 -30.6878 -21.2301 3.4141 8.9601 -0.1229 4.3730 4.7688 -2172.2639 -1221.9276 -178.6565 -105.4602 -14.9169 37.8020 -8.4746 -4.2195 -0.0208 -639.5587 -379.0991 -215.4680 15.0160 7.1429 -5.7039 0 -594.5274427 3.241E-9 1.285E-5 -1.8242791,-5.079362,6.9036411,-1.5260499,1.0705561,0.3942665 C01 [X(C10H15N1O2)] -1.7471657 0.4948596 0.4359651 @ -0.000008911 0.000024406 0.000003082 -0.000029653 -0.000001756 -0.000014545 0.000040914 -0.000003817 0.000025451 0.000008193 0.000020879 0.000010592 -0.000021663 -0.000010110 -0.000004831 -0.000011691 -0.000028356 -0.000015716 0.000000095 0.000000692 -0.000021204 -0.000003534 0.000001507 0.000024123 0.000019821 0.000006042 -0.000016138 0.000034870 0.000000335 0.000019359 0.000017998 0.000019566 0.000003957 -0.000009682 -0.000017373 -0.000022047 0.000003709 0.000029318 0.000004433 0.000001657 -0.000002274 -0.000005141 -0.000001676 0.000003575 -0.000000943 -0.000001395 -0.000003667 0.000003638 -0.000006302 -0.000007521 0.000008528 -0.000006417 -0.000002841 0.000012494 -0.000002332 -0.000005332 -0.000007381 -0.000001339 -0.000004549 -0.000013294 0.000005689 -0.000001411 0.000002391 -0.000006322 -0.000002031 0.000004529 -0.000014462 -0.000003457 -0.000002871 -0.000006039 -0.000001387 0.000009461 0.000003346 -0.000005466 -0.000004714 0.000000003 -0.000006742 -0.000004090 0.000002040 -0.000006123 -0.000004518 -0.000006916 0.000007893 0.000005394 166.11249999999995 AuxInfo=1/0/N:11,8,7,10,9,6,5,4,13,12,3,2,1/CRV:9.3,10.3,12.1,13.1/rA:28O1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s1s3s9;s2s3s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000294580 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:11,8,7,10,9,6,5,4,13,12,3,2,1/CRV:9.3,10.3,12.1,13.1/rA:28O1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s1s3s9;s2s3s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24005.inp" -scrdir="/scratch/" chk=000294580-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 000294580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000079 0.000022 0.022039 0.005180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.229416e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.8930889262 160 372 160 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,8,7,10,9,6,5,4,13,12,3,2,1/CRV:9.3,10.3,12.1,13.1/rA:28O1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s1s3s9;s2s3s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.577935 0.000000 2.299956 2.299846 0.000000 3.579527 4.470324 3.135468 0.000000 4.480341 3.577396 3.140693 1.577980 0.000000 4.815720 5.866665 4.643731 1.566299 2.512579 0.000000 5.851274 4.822752 4.636987 2.495864 1.559964 2.425911 0.000000 6.020262 6.020419 5.354519 2.452215 2.452074 1.549859 1.544795 0.000000 2.446862 4.392720 2.534489 1.550808 2.642198 2.573779 3.680112 3.788563 0.000000 4.393378 2.446892 2.535076 2.646565 1.550423 3.715146 2.571987 3.797837 2.907844 0.000000 5.161561 7.070198 5.564209 2.602654 3.851507 1.539654 3.840882 2.600781 3.360789 5.118366 0.000000 1.262660 3.674220 1.416577 2.586882 3.288787 3.948427 4.670664 5.010078 1.522154 3.143521 4.617416 0.000000 3.674309 1.262640 1.416607 3.282568 2.586935 4.688071 3.948153 5.011685 3.142892 1.522398 5.882134 2.600725 0.000000 3.488530 4.738454 3.309057 1.108446 2.199129 2.178487 3.207696 2.950494 2.160489 3.358126 2.643324 2.742421 3.657827 0.000000 4.771721 3.488634 3.330893 2.194764 1.107264 3.204016 2.178023 2.934573 3.363850 2.158820 4.307957 3.682728 2.749217 2.280984 0.000000 4.996271 6.104173 4.870828 2.182163 2.990749 1.112345 2.750092 2.163744 2.613987 3.828111 2.168687 4.121991 4.896856 3.046761 3.908483 0.000000 6.697051 5.010746 5.258346 3.427843 2.224806 3.419746 1.104398 2.228283 4.673264 3.059919 4.714862 5.503748 4.369115 3.955089 2.395820 3.817595 0.000000 6.111448 5.024508 4.888731 3.012166 2.200696 2.799555 1.108905 2.183489 3.826711 2.638902 4.291675 4.905688 4.146186 3.939536 3.058266 2.665757 1.783063 0.000000 6.943779 6.954334 6.342750 3.437788 3.440767 2.222918 2.224638 1.104801 4.617786 4.634674 3.005147 5.948716 5.956862 3.988136 3.976294 2.459906 2.717572 2.479460 0.000000 6.314193 6.300485 5.680095 2.835102 2.832144 2.189169 2.193339 1.108653 4.332634 4.332445 2.761842 5.382576 5.375655 2.921963 2.899465 3.079723 2.500667 3.095305 1.786218 0.000000 2.496363 5.431508 3.400903 2.184568 3.574694 2.733808 4.434572 4.193425 1.103445 4.000059 3.025972 2.103396 4.200457 2.539136 4.248142 2.706736 5.474223 4.574718 4.911786 4.697812 0.000000 3.126406 4.425998 2.880852 2.192135 2.851938 2.876319 3.636271 3.957690 1.107590 2.725630 3.900479 2.165973 3.203090 3.084305 3.789548 2.505003 4.654400 3.455446 4.629153 4.722291 1.776797 0.000000 4.419926 3.128361 2.877853 2.866896 2.191729 3.688502 2.861499 3.973518 2.729796 1.107609 5.121787 3.199878 2.166345 3.795392 3.083143 3.474971 3.543941 2.519767 4.651077 4.730813 3.746278 2.136875 0.000000 5.432687 2.498271 3.402430 3.577661 2.182525 4.472524 2.745127 4.205010 3.999741 1.103363 5.931609 4.201459 2.104998 4.240617 2.528660 4.581267 2.851951 2.736926 4.936679 4.693928 5.083389 3.742231 1.776796 0.000000 4.593448 7.216276 5.430896 2.869988 4.349836 2.203782 4.609468 3.559802 3.118156 5.427248 1.106126 4.278516 5.992912 2.858617 4.854035 2.541621 5.566405 4.960153 3.998793 3.792295 2.448458 3.723308 5.330850 6.361634 0.000000 6.178839 8.007872 6.581754 3.561956 4.650029 2.196633 4.307184 2.894488 4.288527 5.911598 1.105682 5.633864 6.818911 3.710855 5.154893 2.510109 5.121203 4.634072 2.881656 3.099706 3.904078 4.653805 5.823014 6.644928 1.783766 0.000000 5.376469 7.171610 5.739479 2.879313 4.014206 2.190943 4.107841 2.853270 3.868630 5.420838 1.106702 4.892986 6.063217 2.505880 4.183307 3.097124 4.814225 4.790238 3.388922 2.565766 3.620428 4.593335 5.636263 6.187290 1.786716 1.787387 0.000000 2.427048 2.426569 1.029657 4.076368 4.083000 5.606827 5.604283 6.324104 3.429265 3.429647 6.423352 2.055337 2.055155 4.082569 4.107928 5.865901 6.153460 5.885471 7.335438 6.572065 4.156984 3.810314 3.806006 4.158547 6.216975 7.471177 6.520684 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:11,8,7,10,9,6,5,4,13,12,3,2,1/CRV:9.3,10.3,12.1,13.1/rA:28O1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s1s3s9;s2s3s10;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1587262 0.6186612 0.4256652 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= 5886 NPrTT= 29721 LenC2= 5592 LenP2D= 19488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.165030603876 -593.979167040995 0.185863562881 -594.402842706294 -0.423675665299 -594.511018976357 -0.108176270062 -594.521125846593 -0.010106870237 -594.527177812951 -0.006051966358 -594.527303616936 -0.000125803985 -594.527310012654 -0.000006395719 -594.527431021641 -0.000121008987 -594.527430215161 0.000000806480 -594.527431318096 -0.000001102934 -594.527431324713 -0.000000006617 -594.527431334587 -0.000000009874 -594.527431335501 -0.000000000914 -594.527431335607 -0.000000000106 -594.527431335617 -0.000000000010 -594.527431336 16 5.916055571102e+02 -3.039256478733e+03 1.026230401361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048425. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 2.02D+02 1.00D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 8.51D+01 1.73D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 1.39D-01 4.87D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 1.41D-04 9.99D-04. 43 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 1.62D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 1.48D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 4.21D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.463 4.483 130.461 3.836 -0.120 83.227 193.967 17.538 247.726 13.330 1.903 149.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1335S 2018-04-17T11:32:37.000+02:00 -18.75909 -18.75905 -14.05277 -10.02657 -10.02655 -9.92344 -9.92260 -9.92249 -9.92127 -9.91406 -9.90555 -9.90190 -9.89317 -0.98000 -0.96332 -0.85392 -0.78850 -0.71858 -0.71080 -0.66773 -0.62267 -0.60452 -0.57971 -0.53665 -0.51666 -0.50383 -0.46315 -0.44548 -0.44243 -0.42058 -0.40170 -0.38901 -0.38243 -0.37980 -0.37762 -0.36708 -0.35785 -0.35202 -0.34333 -0.32552 -0.30998 -0.30329 -0.29501 -0.29349 -0.28526 -0.28187 -0.25011 -0.23498 -0.21181 -0.07935 -0.02514 0.05304 0.06842 0.06884 0.07674 0.08280 0.10425 0.11015 0.11835 0.12100 0.12577 0.13534 0.13997 0.14911 0.15330 0.15960 0.16020 0.16629 0.16810 0.17768 0.19306 0.19799 0.20566 0.21363 0.21815 0.23454 0.25264 0.25806 0.26445 0.27296 0.27420 0.28849 0.29392 0.30220 0.31872 0.32773 0.33890 0.34977 0.35675 0.37242 0.38196 0.38688 0.39495 0.40368 0.41626 0.42969 0.44722 0.46044 0.46448 0.47758 0.49091 0.50324 0.50501 0.51598 0.52906 0.54845 0.57407 0.60411 0.61301 0.63354 0.66178 0.67014 0.71079 0.75420 0.77444 0.77517 0.79763 0.85626 0.86897 0.87267 0.89045 0.90484 0.91041 0.94233 0.96257 0.96744 1.00242 1.02075 1.03030 1.05601 1.08702 1.09534 1.11735 1.13702 1.13889 1.17152 1.18322 1.20250 1.21318 1.24206 1.30704 1.36542 1.43342 1.45682 1.57628 1.65073 1.65753 22.36377 22.45862 22.48653 22.56469 22.59910 22.63705 22.64515 22.67324 22.68300 22.68862 31.44605 41.52408 41.53127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N 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 -0.220869 -0.221379 -0.334418 -0.127892 -0.076075 -0.049170 -0.489907 -0.473620 -0.522318 -0.516591 -0.749338 0.127048 0.124877 0.245411 0.252623 0.215172 0.230244 0.208863 0.224988 0.203402 0.247481 0.224293 0.222584 0.248527 0.219308 0.221150 0.213254 0.352353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.220869 -0.221379 0.017935 0.117519 0.176548 0.166002 -0.050800 -0.045231 -0.050543 -0.045480 -0.095627 0.127048 0.124877 0.00000 1.73954156e+00 -5.16674334e-01 4.40969667e-01 1.30462662e+02 4.48293201e+00 1.30461422e+02 3.83581996e+00 -1.20106150e-01 8.32266249e+01 -15.5455 -6.7106 -0.0006 0.0006 0.0008 11.8269 25.3047 103.9643 117.6331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8692 103.9072 117.6292 150.1258 177.9036 195.1627 221.2769 280.1063 316.6421 328.9203 335.3679 398.8088 437.7878 475.8224 530.4796 550.7387 559.0274 578.8621 624.3206 686.6455 779.2069 812.7584 834.7090 837.7704 873.7127 903.1829 912.4212 926.8617 946.1624 966.4085 989.7316 1015.0572 1055.5266 1077.2178 1095.6280 1133.0717 1139.5471 1156.1505 1164.0103 1185.4148 1201.4796 1257.9863 1269.6965 1281.4967 1293.2684 1302.2549 1305.8707 1311.7432 1318.4063 1321.4498 1332.4847 1340.0786 1344.8193 1387.9970 1390.8635 1442.2773 1468.2053 1469.8139 1474.0216 1476.2889 1478.6777 1615.6179 1628.6981 2942.4702 2970.2467 2972.7520 2978.6225 2983.8745 2991.3268 2995.0979 3005.7242 3054.9922 3061.7964 3065.2004 3069.7156 3075.4203 3078.4440 3462.2751 4.2055 3.8104 5.4760 3.8788 2.4394 1.7315 1.3903 3.6469 3.6878 3.6681 3.4855 3.2705 2.8122 2.6479 3.0114 2.6054 2.5304 3.8444 2.9510 4.6025 3.0770 1.9482 1.9731 1.9168 2.2671 1.5840 2.7292 1.9045 2.2201 1.4208 1.7993 2.6450 1.6357 2.1556 2.5334 2.0936 1.7304 1.8833 1.5481 1.6006 1.5370 1.3991 1.4122 1.4238 1.6060 1.3055 1.8237 1.5993 1.8344 1.3268 1.4929 1.5770 1.5973 1.8233 1.2137 1.0876 1.0837 1.0771 1.0544 1.0934 1.0521 10.1887 4.2610 1.0828 1.0366 1.0805 1.0664 1.0638 1.0699 1.0684 1.0784 1.0977 1.1006 1.1005 1.0994 1.0962 1.0964 1.0747 0.0015 0.0242 0.0446 0.0515 0.0455 0.0389 0.0401 0.1686 0.2178 0.2338 0.2310 0.3065 0.3176 0.3532 0.4993 0.4656 0.4659 0.7590 0.6777 1.2785 1.1007 0.7582 0.8100 0.7926 1.0197 0.7613 1.3387 0.9639 1.1710 0.7818 1.0385 1.6057 1.0737 1.4737 1.7918 1.5837 1.3239 1.4832 1.2358 1.3252 1.3073 1.3045 1.3413 1.3777 1.5826 1.3044 1.8323 1.6213 1.8786 1.3651 1.5617 1.6686 1.7020 2.0696 1.3834 1.3329 1.3764 1.3709 1.3498 1.4040 1.3553 15.6692 6.6595 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