Gaussian 09 GINC-KIMIK2080 CBGUSER 000280033 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17599999999987 0 1 AuxInfo=1/0/N:18,19,13,8,15,16,6,14,17,11,12,7,9,10,4,3,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:35O1NNN2N2CC3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s5s7;s1s2s7;s4s7;s3s9;s8;s2s4;s11;s12s15;s3s5;s13;s17;s6;s6;s8;s8;s13;s13;s14;s15;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31905.inp" -scrdir="/scratch/" chk=000280033.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280033 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 12 13 13 13 14 15 15 16 17 18 18 18 19 19 19 10 6 10 14 12 17 29 11 14 9 17 8 20 21 9 10 11 13 22 23 12 15 16 18 24 25 26 16 27 28 19 30 31 32 33 34 35 1.2089 1.4915 1.459 1.4015 1.4101 1.419 1.0011 1.4075 1.3189 1.4037 1.3509 1.5353 1.1106 1.1204 1.4174 1.4682 1.4128 1.5344 1.1062 1.1098 1.4398 1.4331 1.4091 1.5265 1.109 1.1077 1.1031 1.3758 1.0924 1.0879 1.4758 1.0959 1.0962 1.0967 1.1084 1.1002 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 10 12 12 17 11 9 2 2 2 8 8 20 9 9 10 6 6 6 13 13 22 5 5 7 1 1 2 4 4 7 3 3 9 8 8 8 18 18 24 2 2 4 11 11 16 12 12 15 3 3 5 13 13 13 30 30 31 17 17 17 33 33 34 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 14 14 17 29 29 14 17 8 20 21 20 21 21 10 11 11 13 22 23 22 23 23 7 12 12 2 7 7 7 15 15 9 16 16 18 24 25 24 25 25 4 26 26 16 27 27 15 28 28 5 19 19 30 31 32 31 32 32 33 34 35 34 35 35 118.891 119.51 121.554 106.5168 125.568 127.9152 118.9405 106.5835 111.1419 109.3152 107.9899 111.3519 110.0455 106.8468 121.9265 117.1123 120.9611 110.772 110.7898 109.6683 110.0822 109.856 105.5431 131.1251 109.3453 119.5296 116.8511 129.6812 113.4651 121.3508 116.5551 122.0941 105.9163 131.6065 122.4772 111.4661 109.8262 110.1457 109.5875 109.6994 105.9659 123.7247 117.6438 118.6303 121.1459 117.6094 121.2447 117.6408 120.6703 121.6889 111.6381 121.9968 126.3651 111.8121 111.1405 111.6047 107.4128 107.3586 107.2712 110.2403 112.2322 112.2438 106.7074 106.7195 108.3974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 14 14 6 6 14 14 6 6 10 10 17 17 29 29 12 12 29 29 14 14 11 11 17 17 9 9 2 2 2 20 20 20 21 21 21 10 10 11 11 9 9 11 11 9 9 10 10 6 6 6 22 22 22 23 23 23 5 5 7 7 4 4 7 7 3 3 9 9 8 8 8 24 24 24 25 25 25 11 11 27 27 3 3 3 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 6 6 6 6 6 6 10 10 10 10 14 14 14 14 12 12 12 12 17 17 17 17 11 11 14 14 9 9 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 8 20 21 8 20 21 1 7 1 7 4 26 4 26 9 16 9 16 5 19 5 19 7 15 2 26 7 12 3 19 13 22 23 13 22 23 13 22 23 5 12 5 12 1 2 1 2 4 15 4 15 18 24 25 18 24 25 18 24 25 3 16 3 16 16 27 16 27 15 28 15 28 30 31 32 30 31 32 30 31 32 12 28 12 28 33 34 35 33 34 35 102.5732 -134.1153 -18.2218 -75.0245 48.2871 164.1805 2.5668 -177.9659 -179.8867 -0.4194 178.3041 -2.1068 0.7725 -179.6385 -0.0198 179.9779 179.9495 -0.0529 0.0026 -179.9983 -179.9657 0.0333 0.2759 -179.7081 -0.6742 179.7405 179.9629 -0.0288 0.0162 -179.9827 179.6899 57.2223 -58.8871 57.553 -64.9146 178.9759 -60.7332 176.7992 60.6898 0.0113 -179.9977 179.9003 -0.1087 -0.68 179.9376 179.4353 0.0528 -179.8684 0.1147 0.0218 -179.9951 -179.7716 58.58 -57.7613 -56.8929 -178.5413 65.1174 58.916 -62.7324 -179.0737 0.0303 -179.9676 -179.9625 0.0396 179.9364 -0.0725 -0.0474 179.9437 -179.967 0.0286 0.0304 -179.9741 60.3151 -179.662 -59.9589 -177.8981 -57.8753 61.8278 -61.9527 58.0702 177.7733 -0.0269 179.9776 179.9823 -0.0132 179.9547 -61.2469 61.1335 -0.0464 118.752 -118.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9229 LenP2D= 29779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.02D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00231 0.00310 0.00416 0.00785 0.01062 0.01103 0.01448 0.01511 0.01545 0.01637 0.01685 0.01736 0.01751 0.01769 0.02011 0.02035 0.02135 0.02212 0.02762 0.03546 0.03595 0.04092 0.04253 0.04257 0.04821 0.04833 0.05249 0.05507 0.05561 0.07264 0.07674 0.08123 0.08306 0.09351 0.12079 0.12155 0.12677 0.14964 0.15928 0.15995 0.16000 0.16000 0.16001 0.16011 0.16033 0.16036 0.16627 0.21674 0.21932 0.22094 0.22222 0.23111 0.23512 0.23938 0.24525 0.24915 0.24986 0.25004 0.25092 0.25375 0.28176 0.28991 0.29317 0.29961 0.31440 0.32357 0.32580 0.32670 0.32723 0.32853 0.33027 0.33134 0.33408 0.33663 0.33704 0.33795 0.34076 0.34123 0.34347 0.34546 0.35063 0.35104 0.36175 0.36942 0.39522 0.39895 0.40390 0.41996 0.42383 0.43621 0.44247 0.44486 0.45353 0.48118 0.50981 0.53764 0.60080 0.82511 RFO step: Lambda=-1.17701944D-07. 1 2 3 0.00235549 0.00000491 0.00000000 0.00000419 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.38862 2.80713 2.73107 2.62590 2.64461 2.65455 1.92490 2.66498 2.49483 2.66981 2.54300 2.91896 2.09044 2.08586 2.69782 2.78819 2.72154 2.91969 2.09529 2.08954 2.71522 2.70482 2.67050 2.91730 2.09500 2.09702 2.07108 2.64517 2.06628 2.06913 2.82951 2.09071 2.08883 2.08980 2.07872 2.09037 2.09041 2.04720 2.10331 2.13220 1.88007 2.20391 2.19920 2.04118 1.84165 1.96375 1.88341 1.87101 1.93294 1.91192 1.89873 2.14396 2.04845 2.09077 1.95085 1.91275 1.89482 1.91636 1.91341 1.87393 2.28120 1.91964 2.08235 2.08479 2.21851 1.97989 2.13380 2.03228 2.11710 1.83039 2.29992 2.15288 1.96231 1.90415 1.91434 1.91013 1.91111 1.85890 2.18850 2.01960 2.07508 2.12237 2.03931 2.12151 2.04323 2.12979 2.11017 1.95303 2.14316 2.18700 1.93983 1.94357 1.93498 1.88147 1.87945 1.88191 1.89111 1.95239 1.95244 1.89186 1.89215 1.88221 1.44099 -2.70450 -0.66200 -1.66826 0.46944 2.51194 0.02854 -3.11411 3.13721 -0.00544 3.11065 -0.03494 0.00301 3.14061 -0.00067 3.14042 -3.14081 0.00028 0.00073 -3.14103 3.14088 -0.00089 0.00481 -3.13887 -0.00235 -3.13983 -3.14050 0.00001 -0.00045 3.14132 -3.10951 1.04503 -0.99678 1.06414 -1.06451 -3.10632 -1.03024 3.12430 1.08249 0.00470 -3.13573 3.14050 0.00007 0.00058 -3.13985 -3.13508 0.00767 3.13937 -0.00003 -0.00784 3.13595 3.13986 1.01748 -1.01251 -1.01676 -3.13915 1.11405 1.03796 -1.08443 -3.11441 0.00042 -3.14073 3.14107 -0.00008 -3.13953 0.00117 -0.00002 3.14069 -3.14098 0.00086 0.00003 -3.14132 1.05378 -3.13133 -1.03598 -3.11042 -1.01235 1.08300 -1.07886 1.01921 3.11456 0.00002 3.14137 -3.14065 0.00070 3.13781 -1.06092 1.05296 -0.00398 2.08047 -2.08883 0.00008 0.00002 -0.00009 0.00000 0.00003 -0.00001 -0.00005 0.00001 0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 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-0.00066 -0.00062 -0.00057 -0.00056 -0.00053 -0.00015 -0.00015 -0.00022 -0.00022 -0.00059 -0.00055 -0.00068 -0.00022 -0.00018 -0.00031 2.38888 2.80713 2.73084 2.62577 2.64463 2.65447 1.92485 2.66502 2.49495 2.66990 2.54303 2.91896 2.09041 2.08584 2.69775 2.78795 2.72165 2.91972 2.09527 2.08956 2.71525 2.70476 2.67044 2.91739 2.09500 2.09700 2.07107 2.64516 2.06629 2.06909 2.82962 2.09067 2.08879 2.08975 2.07868 2.09035 2.09039 2.04720 2.10335 2.13218 1.88008 2.20407 2.19903 2.04108 1.84159 1.96358 1.88346 1.87097 1.93290 1.91190 1.89898 2.14411 2.04841 2.09065 1.95078 1.91273 1.89485 1.91633 1.91351 1.87392 2.28117 1.91964 2.08238 2.08458 2.21852 1.98008 2.13383 2.03227 2.11708 1.83038 2.29992 2.15288 1.96218 1.90433 1.91423 1.91011 1.91115 1.85897 2.18852 2.01973 2.07493 2.12241 2.03930 2.12148 2.04320 2.12994 2.11004 1.95308 2.14323 2.18687 1.93973 1.94354 1.93488 1.88154 1.87951 1.88200 1.89100 1.95229 1.95234 1.89199 1.89233 1.88222 1.44008 -2.70553 -0.66275 -1.66954 0.46803 2.51081 0.02832 -3.11419 3.13737 -0.00513 3.11167 -0.03491 0.00363 3.14024 -0.00032 3.14039 -3.14078 -0.00007 0.00014 -3.14129 3.14060 -0.00083 0.00473 -3.13867 -0.00308 -3.13954 -3.14057 -0.00031 0.00011 3.14154 -3.11184 1.04280 -0.99901 1.06190 -1.06664 -3.10846 -1.03275 3.12190 1.08008 0.00373 -3.13642 3.13990 -0.00025 0.00009 -3.14050 -3.13596 0.00664 3.13999 0.00029 -0.00685 3.13663 3.13806 1.01567 -1.01444 -1.01866 -3.14105 1.11203 1.03609 -1.08630 -3.11641 0.00040 -3.14041 3.14083 0.00002 -3.13991 0.00087 -0.00010 3.14068 -3.14040 0.00145 0.00017 -3.14117 1.05300 -3.13211 -1.03672 -3.11109 -1.01301 1.08238 -1.07943 1.01865 3.11403 -0.00013 3.14121 -3.14087 0.00048 3.13722 -1.06148 1.05228 -0.00420 2.08030 -2.08913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.009829 0.002356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.770755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 12 13 13 13 14 15 15 16 17 18 18 18 19 19 19 10 6 10 14 12 17 29 11 14 9 17 8 20 21 9 10 11 13 22 23 12 15 16 18 24 25 26 16 27 28 19 30 31 32 33 34 35 1.264 1.4855 1.4452 1.3896 1.3995 1.4047 1.0186 1.4102 1.3202 1.4128 1.3457 1.5446 1.1062 1.1038 1.4276 1.4754 1.4402 1.545 1.1088 1.1057 1.4368 1.4313 1.4132 1.5438 1.1086 1.1097 1.096 1.3998 1.0934 1.0949 1.4973 1.1064 1.1054 1.1059 1.1 1.1062 1.1062 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 10 12 12 17 11 9 2 2 2 8 8 20 9 9 10 6 6 6 13 13 22 5 5 7 1 1 2 4 4 7 3 3 9 8 8 8 18 18 24 2 2 4 11 11 16 12 12 15 3 3 5 13 13 13 30 30 31 17 17 17 33 33 34 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 14 14 17 29 29 14 17 8 20 21 20 21 21 10 11 11 13 22 23 22 23 23 7 12 12 2 7 7 7 15 15 9 16 16 18 24 25 24 25 25 4 26 26 16 27 27 15 28 28 5 19 19 30 31 32 31 32 32 33 34 35 34 35 35 117.2957 120.511 122.1663 107.7201 126.2748 126.0051 116.951 105.5188 112.5147 107.9117 107.2009 110.7492 109.5449 108.7895 122.8396 117.3673 119.7923 111.7754 109.5923 108.5653 109.7996 109.6303 107.3682 130.7031 109.9873 119.3096 119.4495 127.1112 113.4393 122.2578 116.4409 121.3012 104.8735 131.7756 123.3509 112.4322 109.1 109.6838 109.4424 109.4986 106.5069 125.3917 115.7147 118.8932 121.6027 116.8438 121.5535 117.0683 122.0279 120.9038 111.9003 122.7938 125.3059 111.1439 111.3584 110.8662 107.8003 107.6843 107.8254 108.3528 111.8634 111.8665 108.3954 108.4123 107.8429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 14 14 14 6 6 14 14 6 6 10 10 17 17 29 29 12 12 29 29 14 14 11 11 17 17 9 9 2 2 2 20 20 20 21 21 21 10 10 11 11 9 9 11 11 9 9 10 10 6 6 6 22 22 22 23 23 23 5 5 7 7 4 4 7 7 3 3 9 9 8 8 8 24 24 24 25 25 25 11 11 27 27 3 3 3 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 6 6 6 6 6 6 10 10 10 10 14 14 14 14 12 12 12 12 17 17 17 17 11 11 14 14 9 9 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 8 20 21 8 20 21 1 7 1 7 4 26 4 26 9 16 9 16 5 19 5 19 7 15 2 26 7 12 3 19 13 22 23 13 22 23 13 22 23 5 12 5 12 1 2 1 2 4 15 4 15 18 24 25 18 24 25 18 24 25 3 16 3 16 16 27 16 27 15 28 15 28 30 31 32 30 31 32 30 31 32 12 28 12 28 33 34 35 33 34 82.5624 -154.9565 -37.9299 -95.5843 26.8968 143.9234 1.6352 -178.4255 179.7491 -0.3117 178.227 -2.0017 0.1725 179.9439 -0.0383 179.9329 -179.955 0.0163 0.0419 -179.9679 179.9589 -0.051 0.2758 -179.8442 -0.1344 -179.8991 -179.9373 0.0006 -0.0259 179.9843 -178.1619 59.8759 -57.1115 60.9705 -60.9917 -177.9791 -59.0283 179.0095 62.022 0.2693 -179.6639 179.9373 0.0041 0.0333 -179.9003 -179.6269 0.4394 179.8725 -0.0017 -0.4489 179.6769 179.9009 58.2971 -58.0125 -58.256 -179.8598 63.8306 59.4706 -62.1332 -178.4428 0.0239 -179.9504 179.97 -0.0044 -179.8821 0.0673 -0.0009 179.9484 -179.965 0.0491 0.0018 -179.9842 60.3773 -179.4121 -59.3573 -178.2142 -58.0036 62.0512 -61.8142 58.3963 178.4511 0.0009 179.987 -179.9461 0.04 179.7833 -60.7864 60.3302 -0.2279 119.2024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:18,19,13,8,15,16,6,14,17,11,12,7,9,10,4,3,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:35O1NNN2N2CC3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s5s7;s1s2s7;s4s7;s3s9;s8;s2s4;s11;s12s15;s3s5;s13;s17;s6;s6;s8;s8;s13;s13;s14;s15;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276703 0.000000 5.112271 6.041238 0.000000 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85924 0.97073 0.83914 1.30404 1.07854 1.03580 0.41783 0.20241 0.35076 1.15932 0.83091 0.83241 0.72282 0.97330 0.98203 1.09597 0.12690 0.05838 0.40549 1.15916 0.83108 0.82912 0.73759 0.99999 0.98414 1.13512 0.18119 0.13946 0.44757 1.15969 0.83035 0.88086 0.74338 0.91375 1.13860 0.89361 -0.10351 0.29544 0.28728 1.15983 0.83020 0.89253 0.76624 0.97770 1.03056 0.89543 0.02641 0.15536 0.28452 1.17432 0.81422 0.73138 0.66256 0.77908 0.94158 0.91024 0.04961 0.17409 0.13022 1.17422 0.81375 0.74514 0.48475 0.90586 0.91591 0.83121 0.02483 -0.19696 0.21237 1.17429 0.81423 0.72787 0.59978 0.87657 0.91607 0.87108 0.06879 0.19923 0.10983 1.17430 0.81380 0.75646 0.44246 0.92975 0.85263 0.82644 0.05440 0.05114 0.22024 1.17444 0.81381 0.78680 0.20777 0.87651 0.86837 0.78323 0.09047 0.07898 0.15780 1.17435 0.81382 0.75990 0.42058 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-113.5675 -3.4840 -6.0005 2.4369 34.3070 -19.5922 -14.7148 -3.4840 -6.0005 2.4369 -162.7418 -12.0247 -10.7533 -41.1474 11.5372 6.8411 -9.0254 -7.9183 4.9971 7.5391 -6021.4108 -1740.4155 -357.8886 -111.5014 -179.5235 -3.2757 45.2418 -53.4358 60.0845 -1308.5616 -1238.5816 -353.0308 -2.8492 -35.0550 -1.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:18,19,13,8,15,16,6,14,17,11,12,7,9,10,4,3,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:35O1NNN2N2CC3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s5s7;s1s2s7;s4s7;s3s9;s8;s2s4;s11;s12s15;s3s5;s13;s17;s6;s6;s8;s8;s13;s13;s14;s15;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341504 0.000000 5.093336 6.022323 0.000000 4.187078 2.408075 5.575464 0.000000 3.035488 4.575400 2.279104 5.060071 0.000000 2.756844 1.485472 7.290913 3.742745 5.576947 0.000000 2.454620 2.441724 3.601580 2.496183 2.581626 3.809179 0.000000 3.306348 2.519881 7.851866 4.561861 6.084360 1.544645 4.542554 0.000000 3.018369 3.788896 2.248397 3.764476 1.412802 5.043610 1.427626 5.668951 0.000000 1.264001 1.445221 4.792546 2.927291 3.153606 2.502857 1.475449 3.273687 2.549434 0.000000 3.717780 2.766952 4.165231 1.410246 3.819534 4.251278 1.440179 5.030328 2.450004 2.522423 0.000000 4.447576 4.906594 1.399468 4.200696 2.334143 6.276012 2.472024 6.907532 1.436833 3.847629 2.793158 0.000000 4.402448 3.885275 9.239477 5.992729 7.329540 2.558066 5.989331 1.545031 7.064740 4.625882 6.526763 8.360887 0.000000 3.613957 1.389569 6.281243 1.320209 5.287542 2.496697 2.777578 3.397600 4.200477 2.481501 2.327961 4.990861 4.751126 0.000000 4.949046 4.196915 3.760288 2.415595 4.231054 5.680081 2.502946 6.411313 2.840431 3.843883 1.431331 2.399302 7.925423 3.611766 0.000000 5.270172 5.107011 2.567231 3.718363 3.682768 6.575067 2.913320 7.255543 2.508807 4.387993 2.471403 1.413167 8.766628 4.795906 1.399761 0.000000 4.380913 5.814669 1.404727 5.944897 1.345695 6.892279 3.601403 7.383924 2.196419 4.429333 4.587133 2.264611 8.650785 6.377806 4.598024 3.658694 0.000000 5.416276 5.086472 10.031971 7.029908 8.145138 3.939046 6.978134 2.567229 7.957979 5.700970 7.520151 9.219366 1.543770 5.877493 8.855713 9.646615 9.412462 0.000000 5.370362 7.099550 2.548252 7.420619 2.526234 8.040778 5.024208 8.449900 3.657353 5.669938 6.076703 3.700740 9.600259 7.782100 6.073721 5.049372 1.497313 10.278661 0.000000 3.775104 2.107392 8.086257 3.897452 6.499354 1.106214 4.526642 2.195530 5.846900 3.376277 4.695687 6.985256 2.826110 2.588511 6.082188 7.118360 7.789828 4.260976 8.987520 0.000000 2.415343 2.096363 7.276752 4.448483 5.374308 1.103789 4.020942 2.178314 5.074896 2.597845 4.727527 6.403062 2.791067 3.304943 6.143939 6.885580 6.710781 4.228372 7.733813 1.796838 0.000000 4.027506 2.777042 8.075325 4.304924 6.531414 2.182642 4.737651 1.108779 5.937029 3.707592 4.949007 7.034797 2.185651 3.224469 6.248330 7.200308 7.769615 2.802977 8.921588 2.538059 3.093613 0.000000 2.777570 2.738328 7.237318 4.773066 5.391634 2.167064 4.224580 1.105736 5.149697 2.987467 4.942829 6.425923 2.181202 3.790077 6.271611 6.935381 6.665422 2.808735 7.640307 3.094160 2.508443 1.784377 0.000000 4.194942 4.154402 9.229016 6.455752 7.176641 2.780300 6.125447 2.176494 7.087034 4.676144 6.845837 8.457051 1.108624 5.219043 8.264098 9.002206 8.507456 2.179822 9.345464 3.153902 2.555212 3.096018 2.521352 0.000000 5.108607 4.181942 9.906722 6.125079 8.072068 2.787577 6.495381 2.184842 7.683838 5.168415 6.857718 8.935848 1.109693 4.829014 8.255332 9.216667 9.402713 2.181343 10.423320 2.600347 3.119146 2.546133 3.097951 1.777515 0.000000 4.451251 2.110357 7.366532 2.083823 6.364191 2.635835 3.872608 3.447979 5.296344 3.439232 3.332889 6.059240 4.595243 1.095966 4.497223 5.765779 7.471442 5.718651 8.868072 2.292959 3.570540 3.108122 4.112033 5.185303 4.435857 0.000000 5.859069 4.760353 4.714791 2.569121 5.324438 6.204707 3.466077 6.935946 3.932340 4.680288 2.158176 3.411012 8.434399 3.884693 1.093427 2.180999 5.650659 9.356016 7.109943 6.448698 6.780382 6.637268 6.922215 8.866336 8.655421 4.572100 0.000000 6.351049 6.167254 2.928467 4.590742 4.531952 7.643187 4.008254 8.310553 3.504258 5.482860 3.466300 2.199345 9.831024 5.756721 2.175441 1.094934 4.233680 10.682866 5.474477 8.149114 7.971432 8.202941 7.991255 10.088928 10.267001 6.670710 2.534313 0.000000 6.111631 6.983800 1.018613 6.343564 3.251618 8.282365 4.546657 8.837329 3.241144 5.790506 4.944064 2.164006 10.239418 7.152205 4.299262 2.952794 2.166363 11.007062 2.847862 9.055008 8.286019 9.019784 8.219845 10.243318 10.903240 8.223068 5.126769 2.934140 0.000000 5.930326 5.267879 10.262542 6.918693 8.535319 4.270985 7.160867 2.839121 8.205211 6.011520 7.521165 9.370919 2.199864 5.829092 8.794666 9.662014 9.769847 1.106354 10.718988 4.481822 4.800467 2.622349 3.183546 3.107850 2.547628 5.565419 9.192298 10.656626 11.209307 0.000000 6.281087 6.019862 11.029850 8.022145 9.074095 4.754244 7.980250 3.531337 8.950666 6.650651 8.546107 10.244229 2.201821 6.823867 9.902817 10.699125 10.351944 1.105363 11.158695 4.952769 4.912101 3.822032 3.820033 2.524491 2.528367 6.591625 10.399112 11.745309 12.014018 1.787048 0.000000 5.153422 5.238969 9.599926 7.207540 7.683094 4.259856 6.818245 2.826648 7.639393 5.584724 7.503115 8.906236 2.195986 6.150845 8.795806 9.449544 8.900710 1.105873 9.662807 4.819983 4.446853 3.156004 2.616341 2.543395 3.106487 6.175941 9.385097 10.477268 10.558597 1.786140 1.786945 0.000000 5.025002 7.006743 3.425432 7.681822 2.621965 7.771580 5.200704 8.117113 3.973491 5.562060 6.419482 4.371680 9.140302 7.860574 6.642985 5.774555 2.118768 9.784703 1.100010 8.758931 7.353698 8.693973 7.264319 8.788366 10.005157 8.917735 7.716883 6.331687 3.883058 10.314271 10.600760 9.127042 0.000000 6.081547 7.753702 2.897288 7.966266 3.252684 8.722195 5.638086 9.267482 4.265105 6.344488 6.609054 4.132255 10.409157 8.386186 6.494069 5.392527 2.167755 11.175959 1.106176 9.614128 8.361258 9.767135 8.516922 10.108789 11.184845 9.471206 7.489965 5.695485 2.959249 11.643042 12.039068 10.602171 1.789310 0.000000 6.081564 7.755381 2.894444 7.966952 3.255255 8.716116 5.639350 8.981050 4.266093 6.345328 6.608868 4.130586 10.152575 8.387353 6.492206 5.389726 2.167809 10.701979 1.106197 9.692423 8.487893 9.375560 8.110070 9.959085 11.020865 9.473113 7.487775 5.691434 2.953726 11.084421 11.602243 10.018301 1.789517 1.788062 0.000000 0.6718620 0.2023855 0.1631207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 213 213 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9263 LenP2D= 29874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -835.879365010225 -835.724396879978 0.154968130247 -836.123716700630 -0.399319820652 -836.146028403991 -0.022311703361 -836.247559162082 -0.101530758091 -836.257484807877 -0.009925645795 -836.259452864884 -0.001968057007 -836.259732131627 -0.000279266743 -836.259763307723 -0.000031176096 -836.259765269893 -0.000001962170 -836.259778536136 -0.000013266243 -836.259778664155 -0.000000128020 -836.259778753886 -0.000000089731 -836.259778929831 -0.000000175945 -836.259778951480 -0.000000021649 -836.259778952305 -0.000000000825 -836.259778952362 -0.000000000057 -836.259778952397 -0.000000000035 -836.259778952387 0.000000000010 -836.259778952 19 8.326450714794e+02 -4.661062259620e+03 1.635414917325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08556480e+00 -3.41701722e-01 4.21954864e-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 29 30 31 32 33 34 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002783028 0.078242578 -0.016479417 0.004274314 -0.017318661 0.000221981 0.032447179 0.003713915 -0.006722080 0.001723296 -0.009960674 0.002257818 -0.005954990 0.008833599 -0.000866546 -0.007081929 0.004960784 -0.005063661 -0.003289445 0.012383964 -0.001854913 -0.001283190 0.002933706 0.000509741 -0.017223150 0.001342098 0.002777081 0.011176147 -0.065228471 0.011638197 0.008901532 -0.016006987 0.001997442 -0.002074697 0.005698567 -0.000908857 0.000198581 0.001524605 -0.002057544 -0.004006265 0.008883905 -0.002015422 0.016885414 -0.008188468 -0.001345323 -0.018319828 0.008555310 0.001420279 0.008016414 -0.017070062 0.002282197 0.005340475 0.002950109 0.001325359 0.000028752 0.017340168 -0.003829244 -0.001508524 -0.001159614 0.003117583 -0.001286162 -0.009452475 0.006022406 0.001087416 -0.002319232 -0.001001739 0.000030017 0.000301062 -0.002553046 -0.001066855 -0.000353450 0.000241642 -0.000010523 -0.001458000 -0.000584916 -0.003139837 0.004273596 -0.000814501 0.001882492 -0.000261486 -0.000258457 -0.003304051 -0.004070681 0.001506051 -0.015658124 -0.001381205 0.003164163 0.000728229 -0.006309795 0.002481364 0.005792701 0.002567194 -0.000929377 -0.003629204 0.003566264 0.003391546 0.000103133 -0.005616611 0.001219935 -0.003932535 -0.001483943 -0.001550815 -0.003063755 -0.000431613 0.003261075 0.078242578 0.012263533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.269228455149 -836.269278626428 -0.000050171278 -836.269234883531 0.000043742897 -836.269228153650 0.000006729881 -836.269235747042 -0.000007593392 -836.269235895158 -0.000000148116 -836.269235961550 -0.000000066392 -836.269235970338 -0.000000008788 -836.269235970883 -0.000000000545 -836.269235970934 -0.000000000051 -836.269235970958 -0.000000000025 -836.269235971 11 8.322671738218e+02 -4.657901865796e+03 1.634054816510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728287 -14.059403 -14.055309 -13.996535 -13.987329 -10.001117 -9.975976 -9.975146 -9.953118 -9.947583 -9.937517 -9.937366 -9.925930 -9.925413 -9.910536 -9.909930 -9.894269 -9.894165 -9.881130 -0.950680 -0.941833 -0.897862 -0.833146 -0.810510 -0.773697 -0.722029 -0.705875 -0.700114 -0.664790 -0.648336 -0.608737 -0.599850 -0.573377 -0.553994 -0.543703 -0.523049 -0.515670 -0.495743 -0.456643 -0.453193 -0.437970 -0.422109 -0.417342 -0.410584 -0.404625 -0.399200 -0.376369 -0.374043 -0.369389 -0.365009 -0.363213 -0.351774 -0.345228 -0.340493 -0.330887 -0.326810 -0.313429 -0.310315 -0.293193 -0.290809 -0.281930 -0.273390 -0.237904 -0.221502 -0.217728 -0.210538 -0.193385 -0.191319 -0.076976 -0.057161 -0.019810 0.012700 0.032578 0.041680 0.079936 0.083188 0.088161 0.094841 0.105627 0.117798 0.122452 0.125037 0.132582 0.136431 0.138048 0.141432 0.145226 0.157019 0.158978 0.165809 0.172539 0.177194 0.178186 0.179421 0.184612 0.190028 0.205389 0.207430 0.217658 0.222037 0.232097 0.236638 0.243081 0.247691 0.250580 0.253934 0.261547 0.271300 0.273807 0.277444 0.281547 0.287708 0.296677 0.307327 0.312986 0.320237 0.321434 0.325868 0.337341 0.339647 0.344937 0.352646 0.355870 0.366376 0.367607 0.370579 0.385458 0.390209 0.395113 0.406896 0.412668 0.419320 0.427488 0.433861 0.437816 0.457301 0.463351 0.464951 0.484219 0.494341 0.496164 0.514394 0.519688 0.524763 0.541141 0.549518 0.558044 0.586831 0.606315 0.618669 0.630303 0.631409 0.639859 0.651397 0.655490 0.684308 0.700102 0.709282 0.721346 0.762637 0.788609 0.796519 0.823019 0.829696 0.837378 0.861965 0.867628 0.897823 0.908242 0.916619 0.927134 0.943307 0.967662 0.975894 0.984351 0.999991 1.011995 1.026889 1.034299 1.048457 1.052498 1.078059 1.086417 1.112763 1.123768 1.140955 1.144317 1.154530 1.167342 1.182818 1.191560 1.203231 1.233085 1.236588 1.290446 1.294111 1.368232 1.403060 1.428470 1.494895 1.502041 1.538722 1.744592 22.319334 22.447056 22.470136 22.499286 22.539494 22.582581 22.593806 22.616995 22.628231 22.642180 22.667298 22.672994 22.720611 22.786665 31.478011 31.488107 31.552769 31.572146 41.584816 29.117036 22.044211 22.044780 22.045475 22.046228 15.955733 15.955991 15.955553 15.953297 15.954336 15.957975 15.952400 15.952157 15.955068 15.954330 15.955496 15.958590 15.958085 15.957685 2.262252 1.815928 2.150099 2.000998 2.079085 1.645953 1.428742 1.609769 1.653694 1.539118 1.609409 1.670508 1.590131 1.562098 1.685036 1.698839 1.275424 1.459882 1.562941 1.474550 1.444821 1.492275 1.018005 1.060488 1.164674 1.332947 1.502149 1.040834 1.525060 1.132761 1.338372 1.124687 1.657855 1.813333 1.203055 1.754387 1.398698 1.290306 1.243294 1.177937 1.301508 1.055143 1.433989 1.655601 2.002081 1.938384 1.507813 2.247417 1.826828 1.696083 1.737178 1.933095 1.872358 1.985636 1.301256 1.369001 1.201185 1.126298 1.153918 1.333924 1.629544 1.141202 1.351924 1.454929 1.991171 1.341219 1.504072 1.099018 1.280599 1.101289 1.528373 1.428461 1.162648 1.166277 1.032808 1.597576 1.364102 1.589073 1.658065 1.664291 1.223583 1.720864 1.599593 1.672190 1.328898 1.480111 1.402298 1.651830 1.357027 1.408111 1.331456 1.544313 1.797503 1.509360 1.425266 1.301029 1.710234 1.348560 1.724903 2.212948 1.858172 1.509166 1.977375 2.481651 2.213067 1.980257 1.724868 1.474563 2.038782 1.926730 1.655181 2.143638 2.271791 2.015199 2.258305 2.573913 1.563717 2.008937 2.682386 2.035861 2.629516 2.540473 1.962614 3.100657 1.883199 2.206384 2.755541 1.889890 1.878967 2.407331 2.282586 2.819947 2.362408 2.470303 2.484306 2.147769 2.122560 2.175075 1.944777 2.571182 2.376403 2.802678 2.411527 2.904652 2.641542 2.815890 2.959847 2.808510 2.515461 2.689141 2.745491 2.948759 2.714755 2.793075 2.794948 3.012617 2.758417 2.654694 2.501797 2.979895 2.818743 2.547581 2.767611 2.580187 2.580011 2.677544 2.610998 2.851098 2.855744 2.823923 2.873956 2.695728 2.838593 2.816296 2.744835 2.622263 2.991663 3.445243 3.281206 3.346669 3.988454 3.907880 3.745198 5.184026 57.409477 57.407455 57.403464 57.414049 57.406867 57.405295 57.409010 57.392890 57.398121 57.388743 57.377105 57.396259 57.397901 57.384028 80.073058 80.073748 80.068860 80.068656 105.842997 8.322671738218D+02 PT2987.200S 2018-03-21T23:56:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.190894 -0.187539 -0.444436 -0.039454 -0.018790 -0.367297 0.088919 -0.357737 -0.121609 0.161812 0.040992 0.264437 -0.344791 -0.272635 -0.335675 -0.343758 0.196432 -0.707274 -0.793804 0.215540 0.258750 0.208800 0.227228 0.207992 0.194868 0.245903 0.262155 0.239984 0.301672 0.213815 0.221617 0.219949 0.280348 0.237352 0.237128 0.00000 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6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 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0.000018497 -0.000016520 -0.000018830 -0.000010087 0.000003548 0.000010336 -0.000009752 -0.000015078 0.000003004 -0.000007116 -0.000003310 0.000011202 -0.000004826 -0.000001788 0.000003384 -0.000011408 -0.000014400 240.17599999999987 AuxInfo=1/0/N:18,19,13,8,15,16,6,14,17,11,12,7,9,10,4,3,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:35O1NNN2N2CC3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s5s7;s1s2s7;s4s7;s3s9;s8;s2s4;s11;s12s15;s3s5;s13;s17;s6;s6;s8;s8;s13;s13;s14;s15;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000280033 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:18,19,13,8,15,16,6,14,17,11,12,7,9,10,4,3,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:35O1NNN2N2CC3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s5s7;s1s2s7;s4s7;s3s9;s8;s2s4;s11;s12s15;s3s5;s13;s17;s6;s6;s8;s8;s13;s13;s14;s15;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32573.inp" -scrdir="/scratch/" chk=000280033-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280033 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000040 0.070352 0.022802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.174132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.3106575406 222 520 222 68 68 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:18,19,13,8,15,16,6,14,17,11,12,7,9,10,4,3,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:35O1NNN2N2CC3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s5s7;s1s2s7;s4s7;s3s9;s8;s2s4;s11;s12s15;s3s5;s13;s17;s6;s6;s8;s8;s13;s13;s14;s15;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341503 0.000000 5.093336 6.022323 0.000000 4.187077 2.408075 5.575464 0.000000 3.035488 4.575399 2.279105 5.060071 0.000000 2.756844 1.485472 7.290913 3.742745 5.576947 0.000000 2.454621 2.441724 3.601580 2.496183 2.581626 3.809179 0.000000 3.306348 2.519881 7.851866 4.561861 6.084360 1.544645 4.542554 0.000000 3.018369 3.788895 2.248397 3.764475 1.412802 5.043610 1.427626 5.668951 0.000000 1.264002 1.445221 4.792546 2.927291 3.153606 2.502857 1.475449 3.273688 2.549434 0.000000 3.717779 2.766952 4.165231 1.410246 3.819534 4.251278 1.440178 5.030328 2.450004 2.522422 0.000000 4.447576 4.906594 1.399468 4.200696 2.334144 6.276012 2.472025 6.907532 1.436833 3.847629 2.793158 0.000000 4.402448 3.885276 9.239478 5.992730 7.329541 2.558067 5.989332 1.545031 7.064741 4.625883 6.526763 8.360888 0.000000 3.613956 1.389569 6.281243 1.320209 5.287542 2.496696 2.777578 3.397600 4.200477 2.481501 2.327961 4.990861 4.751126 0.000000 4.949045 4.196915 3.760287 2.415595 4.231053 5.680081 2.502945 6.411312 2.840430 3.843882 1.431331 2.399302 7.925424 3.611766 0.000000 5.270172 5.107011 2.567231 3.718363 3.682768 6.575067 2.913320 7.255543 2.508807 4.387993 2.471403 1.413167 8.766629 4.795907 1.399761 0.000000 4.380913 5.814668 1.404728 5.944897 1.345695 6.892278 3.601403 7.383923 2.196419 4.429333 4.587133 2.264611 8.650785 6.377806 4.598024 3.658695 0.000000 5.416276 5.086473 10.031971 7.029908 8.145138 3.939046 6.978134 2.567229 7.957979 5.700971 7.520150 9.219366 1.543769 5.877493 8.855713 9.646615 9.412462 0.000000 5.370362 7.099549 2.548252 7.420618 2.526234 8.040777 5.024207 8.449899 3.657352 5.669937 6.076702 3.700739 9.600259 7.782099 6.073721 5.049371 1.497312 10.278661 0.000000 3.775104 2.107393 8.086258 3.897452 6.499355 1.106214 4.526643 2.195530 5.846901 3.376277 4.695687 6.985257 2.826110 2.588511 6.082188 7.118361 7.789828 4.260976 8.987519 0.000000 2.415342 2.096363 7.276752 4.448482 5.374308 1.103790 4.020942 2.178314 5.074896 2.597845 4.727526 6.403062 2.791067 3.304942 6.143939 6.885580 6.710781 4.228373 7.733812 1.796837 0.000000 4.027505 2.777043 8.075325 4.304923 6.531414 2.182642 4.737652 1.108780 5.937030 3.707592 4.949006 7.034798 2.185651 3.224468 6.248329 7.200308 7.769615 2.802977 8.921587 2.538058 3.093613 0.000000 2.777570 2.738328 7.237319 4.773066 5.391634 2.167065 4.224580 1.105736 5.149697 2.987468 4.942829 6.425924 2.181202 3.790077 6.271611 6.935381 6.665422 2.808734 7.640306 3.094160 2.508444 1.784377 0.000000 4.194942 4.154402 9.229017 6.455752 7.176642 2.780301 6.125448 2.176494 7.087035 4.676145 6.845837 8.457052 1.108624 5.219043 8.264098 9.002207 8.507456 2.179822 9.345464 3.153902 2.555212 3.096018 2.521353 0.000000 5.108607 4.181942 9.906722 6.125079 8.072067 2.787577 6.495381 2.184841 7.683838 5.168415 6.857717 8.935847 1.109693 4.829013 8.255331 9.216667 9.402713 2.181344 10.423319 2.600346 3.119146 2.546132 3.097951 1.777515 0.000000 4.451250 2.110357 7.366531 2.083822 6.364191 2.635835 3.872607 3.447979 5.296343 3.439231 3.332889 6.059240 4.595244 1.095965 4.497223 5.765778 7.471441 5.718652 8.868071 2.292959 3.570540 3.108122 4.112034 5.185303 4.435857 0.000000 5.859069 4.760354 4.714792 2.569120 5.324438 6.204707 3.466077 6.935947 3.932340 4.680287 2.158177 3.411012 8.434400 3.884693 1.093428 2.180999 5.650660 9.356016 7.109943 6.448699 6.780382 6.637267 6.922215 8.866337 8.655421 4.572100 0.000000 6.351049 6.167253 2.928466 4.590742 4.531952 7.643187 4.008254 8.310553 3.504257 5.482860 3.466300 2.199344 9.831024 5.756721 2.175441 1.094934 4.233680 10.682866 5.474477 8.149114 7.971432 8.202940 7.991255 10.088928 10.267000 6.670710 2.534314 0.000000 6.111631 6.983800 1.018612 6.343564 3.251618 8.282365 4.546656 8.837329 3.241144 5.790505 4.944064 2.164006 10.239418 7.152205 4.299262 2.952795 2.166363 11.007062 2.847861 9.055008 8.286018 9.019783 8.219845 10.243318 10.903239 8.223068 5.126770 2.934140 0.000000 5.930326 5.267880 10.262542 6.918694 8.535319 4.270986 7.160868 2.839122 8.205212 6.011521 7.521165 9.370920 2.199864 5.829093 8.794666 9.662014 9.769847 1.106353 10.718988 4.481822 4.800468 2.622349 3.183546 3.107851 2.547628 5.565420 9.192298 10.656626 11.209307 0.000000 6.281087 6.019862 11.029850 8.022145 9.074095 4.754244 7.980251 3.531336 8.950667 6.650651 8.546106 10.244229 2.201820 6.823866 9.902817 10.699125 10.351943 1.105363 11.158694 4.952768 4.912101 3.822032 3.820033 2.524490 2.528367 6.591625 10.399112 11.745308 12.014018 1.787048 0.000000 5.153422 5.238969 9.599926 7.207541 7.683094 4.259857 6.818246 2.826648 7.639394 5.584725 7.503115 8.906237 2.195986 6.150845 8.795806 9.449545 8.900710 1.105873 9.662807 4.819984 4.446853 3.156005 2.616341 2.543396 3.106487 6.175942 9.385097 10.477268 10.558597 1.786140 1.786945 0.000000 5.025002 7.006742 3.425432 7.681821 2.621964 7.771580 5.200703 8.117112 3.973490 5.562059 6.419481 4.371679 9.140302 7.860573 6.642984 5.774555 2.118767 9.784702 1.100010 8.758931 7.353698 8.693972 7.264319 8.788367 10.005156 8.917734 7.716883 6.331687 3.883058 10.314271 10.600759 9.127042 0.000000 6.081547 7.753702 2.897289 7.966266 3.252684 8.722196 5.638087 9.267482 4.265105 6.344488 6.609054 4.132255 10.409158 8.386186 6.494069 5.392527 2.167755 11.175960 1.106176 9.614128 8.361258 9.767136 8.516922 10.108790 11.184845 9.471206 7.489965 5.695485 2.959249 11.643043 12.039068 10.602172 1.789310 0.000000 6.081564 7.755380 2.894444 7.966952 3.255255 8.716115 5.639350 8.981050 4.266093 6.345327 6.608867 4.130585 10.152575 8.387353 6.492206 5.389725 2.167809 10.701979 1.106197 9.692423 8.487892 9.375560 8.110070 9.959085 11.020864 9.473112 7.487775 5.691434 2.953725 11.084421 11.602243 10.018301 1.789517 1.788062 0.000000 C14H16N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:18,19,13,8,15,16,6,14,17,11,12,7,9,10,4,3,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:35O1NNN2N2CC3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s5s7;s1s2s7;s4s7;s3s9;s8;s2s4;s11;s12s15;s3s5;s13;s17;s6;s6;s8;s8;s13;s13;s14;s15;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6718620 0.2023855 0.1631207 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= 10731 NPrTT= 55062 LenC2= 9263 LenP2D= 29874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -835.890983360587 -835.280054519079 0.610928841508 -835.823616342940 -0.543561823861 -835.925207349056 -0.101591006116 -836.248195653215 -0.322988304159 -836.264800943418 -0.016605290203 -836.268528723014 -0.003727779595 -836.269075018912 -0.000546295898 -836.269202038096 -0.000127019183 -836.269254746097 -0.000052708002 -836.269258520897 -0.000003774799 -836.269236906376 0.000021614521 -836.269236615423 0.000000290953 -836.269237296504 -0.000000681081 -836.269237355396 -0.000000058893 -836.269237404139 -0.000000048743 -836.269237408276 -0.000000004137 -836.269237408474 -0.000000000198 -836.269237408515 -0.000000000040 -836.269237408492 0.000000000023 -836.269237408 20 8.322671891479e+02 -4.657901960024e+03 1.634054875927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922981. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 5.74D+02 1.36D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.89D+02 2.86D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.27D+00 8.34D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 7.31D-04 2.02D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 9.66D-08 3.44D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.20D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.85D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.984 -16.633 205.436 17.675 10.331 102.783 471.480 -28.579 462.290 54.304 44.596 171.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2349.500S 2018-03-22T00:06:23.000+01:00 -18.72829 -14.05940 -14.05530 -13.99653 -13.98733 -10.00112 -9.97598 -9.97514 -9.95312 -9.94758 -9.93752 -9.93737 -9.92593 -9.92541 -9.91054 -9.90993 -9.89427 -9.89417 -9.88113 -0.95068 -0.94183 -0.89786 -0.83314 -0.81051 -0.77370 -0.72203 -0.70588 -0.70011 -0.66479 -0.64834 -0.60874 -0.59985 -0.57338 -0.55399 -0.54370 -0.52305 -0.51567 -0.49574 -0.45664 -0.45319 -0.43797 -0.42211 -0.41734 -0.41058 -0.40462 -0.39920 -0.37637 -0.37404 -0.36939 -0.36501 -0.36321 -0.35177 -0.34523 -0.34049 -0.33089 -0.32681 -0.31343 -0.31032 -0.29319 -0.29081 -0.28193 -0.27339 -0.23790 -0.22150 -0.21773 -0.21054 -0.19338 -0.19132 -0.07698 -0.05716 -0.01981 0.01270 0.03258 0.04168 0.07994 0.08319 0.08816 0.09484 0.10563 0.11780 0.12245 0.12504 0.13258 0.13643 0.13805 0.14143 0.14522 0.15702 0.15898 0.16581 0.17254 0.17719 0.17818 0.17942 0.18461 0.19002 0.20539 0.20743 0.21766 0.22204 0.23209 0.23664 0.24308 0.24770 0.25058 0.25394 0.26155 0.27130 0.27381 0.27745 0.28155 0.28771 0.29668 0.30734 0.31298 0.32025 0.32142 0.32588 0.33734 0.33965 0.34494 0.35265 0.35586 0.36638 0.36761 0.37058 0.38546 0.39021 0.39512 0.40690 0.41267 0.41932 0.42749 0.43386 0.43782 0.45731 0.46335 0.46495 0.48422 0.49434 0.49616 0.51439 0.51969 0.52476 0.54114 0.54952 0.55805 0.58683 0.60631 0.61867 0.63030 0.63141 0.63986 0.65140 0.65549 0.68431 0.70011 0.70929 0.72134 0.76262 0.78861 0.79652 0.82302 0.82969 0.83738 0.86196 0.86763 0.89782 0.90825 0.91662 0.92713 0.94331 0.96767 0.97589 0.98435 0.99999 1.01200 1.02689 1.03431 1.04846 1.05250 1.07806 1.08642 1.11276 1.12377 1.14096 1.14432 1.15453 1.16736 1.18282 1.19156 1.20323 1.23309 1.23659 1.29045 1.29412 1.36823 1.40306 1.42848 1.49489 1.50204 1.53872 1.74459 22.31933 22.44706 22.47014 22.49928 22.53949 22.58258 22.59381 22.61700 22.62823 22.64218 22.66730 22.67299 22.72061 22.78667 31.47801 31.48811 31.55277 31.57215 41.58482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.227709 -0.155700 -0.438708 -0.034699 -0.013014 -0.355201 0.111159 -0.346697 -0.124826 0.150312 0.025463 0.282278 -0.344474 -0.279455 -0.332607 -0.354109 0.179008 -0.696742 -0.780068 0.202304 0.252262 0.196377 0.243767 0.206939 0.191005 0.242396 0.260245 0.237605 0.307283 0.210473 0.217451 0.219001 0.281095 0.234031 0.233555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N C C C C C C C C C C C C C C -0.227709 -0.155700 -0.131426 -0.034699 -0.013014 0.099365 0.111159 0.093448 -0.124826 0.150312 0.025463 0.282278 0.053470 -0.037060 -0.072361 -0.116504 0.179008 -0.049817 -0.031386 0.00000 1.14403054e+00 3.54600904e-01 4.11083530e-01 2.68984439e+02 -1.66327673e+01 2.05435720e+02 1.76747665e+01 1.03307182e+01 1.02783463e+02 -8.0536 -6.1860 -0.0009 -0.0006 -0.0002 3.2241 22.6224 39.8981 55.1472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8896 39.8829 55.0251 70.7167 88.6666 106.9875 118.7093 144.3372 158.8386 184.9829 223.4160 232.6333 283.2119 292.3345 300.8848 336.4163 344.2198 380.6140 418.8684 458.4374 488.6501 509.4334 545.4056 552.2010 575.6659 609.6828 611.4421 646.6612 675.3890 718.4652 732.7485 738.5647 747.2466 781.8340 813.2791 819.0749 832.6082 856.0260 896.5669 905.4910 928.4204 955.1578 960.4227 973.0729 1016.7539 1031.0835 1047.4846 1069.6805 1076.1911 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