Gaussian 09 GINC-KIMIK2081 CBGUSER 000255943 EM64L-G09RevD.01 12-Feb-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 198.11129999999991 0 1 AuxInfo=1/0/N:15,12,11,8,7,10,6,14,9,13,5,2,4,1,3/CRV:8.3,10.3,13.1,15.1/rA:34OOO1O1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s6;s8;s11;s1s3s9;s2s4s10;s12;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s5;s5;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30162.inp" -scrdir="/scratch/" chk=000255943.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 000255943 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 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 13 33 14 34 13 14 9 28 29 7 9 10 16 8 17 18 11 19 20 13 21 14 22 23 12 24 25 15 26 27 30 31 32 1.375 0.9959 1.3774 0.9949 1.2083 1.2093 1.4762 1.017 1.0179 1.5397 1.5564 1.5404 1.124 1.5345 1.1077 1.1091 1.5342 1.1081 1.1083 1.5306 1.1371 1.4956 1.1152 1.1198 1.5353 1.1071 1.1073 1.5268 1.1079 1.1077 1.096 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 28 7 7 7 9 9 10 6 6 6 8 8 17 7 7 7 11 11 19 5 5 5 6 6 13 6 6 6 14 14 22 8 8 8 12 12 24 11 11 11 15 15 26 1 1 3 2 2 4 12 12 12 30 30 31 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 33 34 28 29 29 9 10 16 10 16 16 8 17 18 17 18 18 11 19 20 19 20 20 6 13 21 13 21 21 14 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 3 9 9 4 10 10 30 31 32 31 32 32 112.7617 112.8623 111.2827 111.7738 107.5514 112.1012 110.2997 108.7533 110.3562 106.3282 108.8647 111.9695 110.4556 109.7568 109.9563 109.0692 105.4167 111.315 109.8547 110.1265 109.823 109.8139 105.7586 109.5148 111.7021 107.9309 111.4453 108.1954 107.9131 112.5962 109.9411 110.2951 110.2931 108.3728 105.0621 111.4063 110.1044 110.0363 109.7561 109.7171 105.661 111.648 109.8893 109.9354 109.6793 109.6939 105.8289 119.7444 111.5192 128.7256 119.5357 109.8168 130.6384 111.1661 111.6586 111.6871 107.353 107.375 107.3641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 28 28 28 29 29 29 9 9 9 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 9 9 9 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 6 6 21 21 6 6 22 22 23 23 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 14 14 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 3 9 4 10 6 13 21 6 13 21 8 17 18 8 17 18 8 17 18 5 13 21 5 13 21 5 13 21 14 22 23 14 22 23 14 22 23 11 19 20 11 19 20 11 19 20 12 24 25 12 24 25 12 24 25 1 3 1 3 1 3 2 4 2 4 2 4 15 26 27 15 26 27 15 26 27 30 31 32 30 31 32 30 31 32 -1.0062 177.8982 0.2926 -178.7258 -171.3432 64.702 -53.7697 68.3857 -55.5691 -174.0408 163.1666 -73.9269 41.8868 -73.4307 49.4757 165.2894 45.8878 168.7943 -75.3921 -76.4271 47.6781 166.1652 160.2021 -75.6927 42.7944 42.2935 166.3988 -75.1142 167.6823 44.2732 -71.1252 -67.9065 168.6843 53.286 48.4314 -74.9777 169.6239 178.4195 -59.7156 56.3795 55.2306 177.0955 -66.8094 -59.9048 61.96 178.0552 179.7802 -58.2066 57.8634 57.897 179.9101 -64.0198 -57.9989 64.0143 -179.9157 -167.9341 10.8466 69.2043 -112.0151 -49.4518 129.3289 -134.5144 46.6111 -11.3015 169.824 103.2026 -75.6719 179.9441 -58.1259 57.9636 57.7297 179.6597 -64.2508 -57.9545 63.9755 -179.935 179.9892 60.1288 -60.1032 57.9383 -61.9221 177.8459 -57.8913 -177.7517 62.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 187 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7427 LenP2D= 24221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00057 0.00111 0.00178 0.00296 0.00316 0.00347 0.00413 0.00506 0.00767 0.01980 0.02049 0.02561 0.03151 0.03393 0.03443 0.03479 0.03493 0.03742 0.03945 0.04279 0.04678 0.04770 0.04779 0.04810 0.04859 0.05073 0.05222 0.05287 0.05486 0.05561 0.06122 0.06424 0.08350 0.08397 0.08405 0.08785 0.09374 0.11845 0.12245 0.12260 0.12314 0.13062 0.14363 0.15612 0.15963 0.15996 0.16004 0.16068 0.16346 0.17372 0.17896 0.19078 0.20839 0.21458 0.21833 0.22002 0.22816 0.24206 0.24400 0.25075 0.26049 0.27373 0.28168 0.28485 0.28967 0.29138 0.29480 0.29920 0.30912 0.31158 0.31437 0.32150 0.32313 0.32734 0.32783 0.32819 0.32837 0.32861 0.32907 0.32981 0.33121 0.34119 0.34145 0.34192 0.34736 0.36065 0.40867 0.44819 0.46014 0.48131 0.48515 0.49988 0.52112 0.85356 0.99389 RFO step: Lambda=-1.26362527D-06. 1 2 3 0.00194842 0.00000219 0.00000000 0.00000231 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.65511 1.88406 2.65240 1.88221 2.36591 2.36665 2.77679 1.93285 1.93760 2.92971 2.98049 2.92054 2.09286 2.92347 2.09860 2.09231 2.92114 2.09754 2.09715 2.90071 2.08503 2.86308 2.09083 2.08980 2.92128 2.09808 2.09749 2.91756 2.09613 2.09648 2.08924 2.09085 2.09093 1.90817 1.90166 1.99028 1.98086 1.95560 1.95284 1.94499 1.89012 1.97866 1.79182 1.89644 1.99273 1.92316 1.88998 1.90821 1.88425 1.86041 1.96817 1.90319 1.92996 1.90726 1.89461 1.85728 1.93281 1.93470 1.90554 1.94325 1.85497 1.89003 1.99763 1.92123 1.94862 1.86567 1.87529 1.84749 1.97510 1.90926 1.90758 1.90658 1.90743 1.85398 1.97200 1.90465 1.90516 1.91241 1.91144 1.85446 2.12025 1.96269 2.20022 2.11769 1.93557 2.22988 1.94652 1.93738 1.93711 1.88113 1.88127 1.87762 -0.00356 -3.13848 0.01234 -3.13806 -2.44338 1.67387 -0.40678 1.57187 -0.59408 -2.67472 2.84497 -1.28303 0.74558 -1.20246 0.95272 2.98133 0.88255 3.03773 -1.21685 -1.11005 1.05100 3.10557 2.95542 -1.16672 0.88785 0.91305 3.07410 -1.15452 2.97003 0.86851 -1.17803 -1.09133 3.09034 1.04380 0.88877 -1.21275 3.02390 -3.07835 -0.95640 1.07996 1.04160 -3.11963 -1.08328 -0.97576 1.14619 -3.10064 3.14033 -1.01278 1.01038 1.02070 -3.13242 -1.10925 -0.99810 1.13197 -3.12806 -2.74547 0.40317 1.37775 -1.75681 -0.65551 2.49312 -3.12963 0.00244 -0.99754 2.13453 0.97902 -2.17209 3.13755 -1.01352 1.00630 1.00598 3.13809 -1.12527 -1.01560 1.11651 3.13634 3.13816 1.04020 -1.04706 1.01040 -1.08755 3.10837 -1.01731 -3.11527 1.08066 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00008 -0.00001 -0.00001 0.00002 -0.00003 0.00012 0.00000 -0.00006 -0.00007 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00006 0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00007 -0.00009 -0.00002 -0.00007 0.00006 0.00012 0.00000 0.00008 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00011 -0.00007 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 0.00016 0.00045 0.00033 0.00062 -0.00037 0.00030 0.00006 0.00011 -0.00003 -0.00009 0.00033 0.00000 -0.00052 0.00011 -0.00005 0.00012 0.00000 0.00005 0.00004 0.00001 -0.00013 0.00002 0.00015 -0.00045 0.00035 0.00004 -0.00001 -0.00005 0.00006 -0.00003 -0.00010 0.00002 0.00003 0.00000 0.00008 -0.00007 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00006 0.00001 -0.00007 0.00004 0.00004 -0.00009 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00033 0.00023 0.00049 0.00594 0.00610 0.00622 0.00429 0.00445 0.00457 0.00117 0.00155 0.00140 0.00126 0.00165 0.00149 0.00137 0.00176 0.00160 -0.00020 -0.00064 -0.00069 -0.00039 -0.00084 -0.00088 -0.00032 -0.00076 -0.00081 0.00119 0.00114 0.00122 0.00103 0.00098 0.00106 0.00100 0.00095 0.00103 0.00035 0.00039 0.00048 0.00003 0.00007 0.00016 -0.00014 -0.00010 -0.00002 -0.00030 -0.00027 -0.00033 -0.00037 -0.00034 -0.00040 -0.00033 -0.00030 -0.00036 -0.00251 -0.00214 -0.00241 -0.00203 -0.00239 -0.00201 -0.00155 -0.00126 -0.00153 -0.00124 -0.00151 -0.00122 -0.00016 -0.00015 -0.00016 -0.00014 -0.00013 -0.00013 -0.00013 -0.00011 -0.00012 0.00040 0.00044 0.00042 0.00035 0.00039 0.00037 0.00039 0.00042 0.00041 0.00012 0.00001 -0.00002 0.00000 -0.00003 0.00006 -0.00024 0.00000 -0.00001 0.00018 0.00013 -0.00015 -0.00006 -0.00016 0.00006 -0.00003 0.00010 -0.00005 0.00002 0.00004 0.00000 -0.00015 0.00013 -0.00013 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00015 -0.00013 -0.00006 -0.00031 -0.00046 0.00030 -0.00035 -0.00008 0.00038 -0.00007 -0.00020 -0.00019 -0.00007 0.00049 -0.00016 0.00004 -0.00009 0.00007 -0.00015 0.00000 -0.00003 0.00009 0.00001 0.00002 0.00013 -0.00044 0.00016 0.00008 0.00003 -0.00014 -0.00024 0.00017 0.00011 -0.00006 0.00018 -0.00004 0.00013 -0.00012 0.00000 -0.00002 0.00005 0.00004 -0.00004 -0.00001 -0.00003 0.00001 0.00004 -0.00009 0.00011 -0.00002 -0.00007 0.00000 0.00007 0.00000 0.00003 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0.00000 0.00003 0.00002 0.00002 -0.00012 0.00003 0.00039 0.00003 0.00017 -0.00007 -0.00005 -0.00003 0.00049 -0.00010 -0.00028 0.00013 -0.00007 -0.00003 -0.00005 -0.00001 0.00004 0.00007 -0.00009 0.00005 -0.00002 -0.00003 0.00003 0.00016 -0.00032 -0.00010 0.00021 0.00007 -0.00002 -0.00007 -0.00027 0.00008 0.00013 -0.00002 0.00018 0.00005 0.00005 -0.00013 0.00002 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00012 -0.00008 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00049 -0.00023 -0.00035 0.00026 0.00335 0.00320 0.00348 0.00271 0.00256 0.00284 0.00179 0.00176 0.00174 0.00235 0.00232 0.00231 0.00196 0.00193 0.00191 -0.00051 -0.00065 -0.00052 -0.00079 -0.00093 -0.00080 -0.00063 -0.00077 -0.00064 0.00063 0.00071 0.00061 0.00090 0.00098 0.00088 0.00088 0.00095 0.00086 0.00083 0.00078 0.00080 0.00088 0.00083 0.00084 0.00087 0.00082 0.00083 0.00013 0.00023 0.00023 0.00022 0.00032 0.00032 0.00021 0.00031 0.00031 -0.00291 -0.00263 -0.00303 -0.00276 -0.00323 -0.00295 -0.00111 -0.00045 -0.00140 -0.00075 -0.00115 -0.00049 0.00032 0.00029 0.00029 0.00020 0.00017 0.00018 0.00016 0.00013 0.00014 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 2.65523 1.88404 2.65237 1.88219 2.36586 2.36675 2.77662 1.93276 1.93757 2.92982 2.98068 2.92051 2.09280 2.92338 2.09867 2.09231 2.92121 2.09752 2.09717 2.90073 2.08506 2.86304 2.09089 2.08970 2.92130 2.09810 2.09748 2.91757 2.09615 2.09649 2.08927 2.09087 2.09096 1.90805 1.90169 1.99067 1.98088 1.95578 1.95277 1.94495 1.89010 1.97915 1.79172 1.89616 1.99286 1.92309 1.88994 1.90815 1.88424 1.86045 1.96825 1.90309 1.93001 1.90724 1.89457 1.85731 1.93297 1.93439 1.90545 1.94346 1.85504 1.89001 1.99756 1.92095 1.94870 1.86581 1.87526 1.84767 1.97515 1.90931 1.90745 1.90660 1.90740 1.85402 1.97202 1.90465 1.90514 1.91237 1.91146 1.85447 2.12021 1.96281 2.20014 2.11766 1.93562 2.22986 1.94652 1.93735 1.93714 1.88111 1.88127 1.87764 -0.00405 -3.13872 0.01199 -3.13781 -2.44002 1.67706 -0.40330 1.57458 -0.59152 -2.67189 2.84676 -1.28127 0.74732 -1.20011 0.95505 2.98364 0.88450 3.03966 -1.21494 -1.11056 1.05035 3.10505 2.95463 -1.16765 0.88705 0.91242 3.07333 -1.15516 2.97066 0.86922 -1.17742 -1.09043 3.09131 1.04468 0.88965 -1.21179 3.02476 -3.07751 -0.95561 1.08075 1.04248 -3.11881 -1.08244 -0.97489 1.14701 -3.09981 3.14046 -1.01255 1.01061 1.02091 -3.13210 -1.10894 -0.99789 1.13228 -3.12774 -2.74837 0.40053 1.37471 -1.75957 -0.65874 2.49017 -3.13074 0.00199 -0.99894 2.13379 0.97787 -2.17258 3.13787 -1.01323 1.00660 1.00618 3.13826 -1.12509 -1.01544 1.11664 3.13648 3.13813 1.04021 -1.04707 1.01038 -1.08754 3.10837 -1.01733 -3.11525 1.08065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.008102 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.742503e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 13 33 14 34 13 14 9 28 29 7 9 10 16 8 17 18 11 19 20 13 21 14 22 23 12 24 25 15 26 27 30 31 32 1.405 0.997 1.4036 0.996 1.252 1.2524 1.4694 1.0228 1.0253 1.5503 1.5772 1.5455 1.1075 1.547 1.1105 1.1072 1.5458 1.11 1.1098 1.535 1.1033 1.5151 1.1064 1.1059 1.5459 1.1103 1.1099 1.5439 1.1092 1.1094 1.1056 1.1064 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 9 9 28 7 7 7 9 9 10 6 6 6 8 8 17 7 7 7 11 11 19 5 5 5 6 6 13 6 6 6 14 14 22 8 8 8 12 12 24 11 11 11 15 15 26 1 1 3 2 2 4 12 12 12 30 30 31 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 33 34 28 29 29 9 10 16 10 16 16 8 17 18 17 18 18 11 19 20 19 20 20 6 13 21 13 21 21 14 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 3 9 9 4 10 10 30 31 32 31 32 32 109.3302 108.9572 114.0349 113.4948 112.0479 111.8896 111.4398 108.2962 113.3688 102.6639 108.6581 114.1751 110.189 108.2876 109.3323 107.9598 106.5937 112.7681 109.0446 110.5785 109.2781 108.553 106.4143 110.742 110.8504 109.1796 111.3401 106.2817 108.2905 114.4556 110.0781 111.6478 106.8951 107.4459 105.8536 113.1649 109.3924 109.2961 109.2387 109.2877 106.2252 112.9873 109.1283 109.1576 109.5729 109.5176 106.253 121.4815 112.4541 126.0632 121.3347 110.9002 127.7628 111.5276 111.0034 110.9885 107.7805 107.7889 107.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 28 28 28 29 29 29 9 9 9 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 9 9 9 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 6 6 21 21 6 6 22 22 23 23 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 14 14 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 3 9 4 10 6 13 21 6 13 21 8 17 18 8 17 18 8 17 18 5 13 21 5 13 21 5 13 21 14 22 23 14 22 23 14 22 23 11 19 20 11 19 20 11 19 20 12 24 25 12 24 25 12 24 25 1 3 1 3 1 3 2 4 2 4 2 4 15 26 27 15 26 27 15 26 27 30 31 32 30 31 32 30 31 -0.204 -179.8217 0.7068 -179.7979 -139.9952 95.9054 -23.3067 90.0613 -34.0381 -153.2503 163.0048 -73.5122 42.7184 -68.8959 54.5871 170.8177 50.5661 174.0491 -69.7202 -63.6011 60.2178 177.9361 169.333 -66.8481 50.8701 52.3139 176.1328 -66.149 170.17 49.7619 -67.4962 -62.5285 177.0633 59.8053 50.923 -69.4852 173.2568 -176.3762 -54.7976 61.877 59.6795 -178.7419 -62.0673 -55.9068 65.6718 -177.6536 179.9279 -58.028 57.8907 58.4816 -179.4743 -63.5556 -57.1871 64.857 -179.2244 -157.3036 23.0997 78.939 -100.6577 -37.5579 142.8453 -179.3147 0.14 -57.1549 122.2998 56.0936 -124.4516 179.7684 -58.0707 57.657 57.6383 179.7993 -64.473 -58.1897 63.9713 179.699 179.8034 59.5992 -59.992 57.8919 -62.3123 178.0965 -58.2874 -178.4916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:15,12,11,8,7,10,6,14,9,13,5,2,4,1,3/CRV:8.3,10.3,13.1,15.1/rA:34OOO1O1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s6;s8;s11;s1s3s9;s2s4s10;s12;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s5;s5;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850765 0.000000 2.235865 6.465251 0.000000 3.836403 2.236552 5.214785 0.000000 3.689136 5.513531 2.872707 4.047008 0.000000 3.033099 3.579265 3.487783 3.055790 2.477197 0.000000 3.508685 4.699707 3.464750 4.551007 3.154352 1.539667 0.000000 4.887065 4.840690 4.982663 5.281104 4.359287 2.548162 1.534521 0.000000 2.403605 4.418035 2.473162 3.060199 1.476229 1.556360 2.568268 3.913977 0.000000 2.960979 2.351799 4.298000 2.460746 3.806211 1.540410 2.527664 3.154776 2.542251 0.000000 5.761078 6.245101 5.566347 6.751291 5.415093 3.909097 2.533800 1.534222 5.088056 4.503864 0.000000 7.156978 6.842775 7.088096 7.695811 6.693265 5.083838 3.899797 2.535806 6.407121 5.505292 1.535280 0.000000 1.375006 5.277576 1.208273 4.040803 2.488575 2.550853 2.931263 4.449793 1.530591 3.182839 5.309475 6.770703 0.000000 3.694436 1.377433 5.189863 1.209338 4.242155 2.525892 3.860870 4.392070 3.094662 1.495605 5.841785 6.706580 3.993602 0.000000 8.181315 8.289126 7.926808 9.124044 7.843234 6.404104 5.067123 3.895629 7.616422 6.855898 2.533331 1.526823 7.787504 8.133375 0.000000 4.071346 3.580018 4.346923 3.111213 2.544539 1.123963 2.178664 2.678717 2.160819 2.180774 4.142183 5.101228 3.477713 2.689210 6.509269 0.000000 3.027140 4.977197 3.183272 4.896575 3.777276 2.188545 1.107725 2.177641 2.939358 2.696926 2.744422 4.181803 2.739470 4.158569 5.166266 3.100419 0.000000 3.888872 5.645196 3.151108 5.193972 2.767384 2.180646 1.109123 2.167259 2.679285 3.477314 2.768393 4.189558 2.961052 4.691118 5.189981 2.615683 1.763639 0.000000 5.548795 4.984975 5.498889 5.352689 4.277185 2.794417 2.176649 1.108139 4.121103 3.597325 2.175980 2.765631 4.954086 4.572095 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6.299771 6.767723 5.567649 6.651292 5.298789 3.973065 2.575609 1.545800 5.140622 4.604566 0.000000 7.678896 7.519491 7.100155 7.567585 6.650199 5.179844 3.960615 2.580558 6.493129 5.614612 1.545877 0.000000 1.405022 4.889084 1.251988 4.141006 2.474061 2.570173 3.071655 4.588583 1.534989 3.165096 5.514837 6.978478 0.000000 3.519257 1.403589 5.093479 1.252378 4.418398 2.573459 3.925639 4.495193 3.160143 1.515075 5.990124 6.886082 3.886667 0.000000 8.796904 8.965928 7.962892 9.046584 7.750690 6.516515 5.151931 3.959818 7.708334 7.012041 2.576339 1.543909 8.039694 8.347954 0.000000 4.110839 4.057555 4.310636 2.788744 2.591906 1.107496 2.169819 2.760634 2.116604 2.170304 4.197692 5.218334 3.457205 2.750351 6.622340 0.000000 3.525796 5.082690 3.038141 4.961649 3.622076 2.196635 1.110533 2.182680 2.953117 2.767788 2.817146 4.256471 2.855242 4.238836 5.281189 3.094583 0.000000 4.313225 5.883199 3.258226 5.062929 2.587899 2.169491 1.107203 2.162300 2.676819 3.496454 2.764316 4.211165 3.183273 4.731827 5.227017 2.546871 1.778055 0.000000 5.839295 5.533611 5.542818 5.003512 4.318655 2.804094 2.178526 1.109970 4.156891 3.535991 2.180476 2.813016 5.085110 4.588347 4.252175 2.505472 3.095402 2.522896 0.000000 5.340727 4.746817 5.449371 4.978387 5.050037 2.882669 2.198135 1.109765 4.395471 2.888513 2.170884 2.791310 4.934360 4.155055 4.230590 3.116898 2.543499 3.093072 1.777577 0.000000 2.544220 3.982829 3.266063 2.367458 2.107564 2.163500 3.508601 4.742931 1.103349 2.736007 6.046376 7.310710 2.153278 2.708777 8.608463 2.428553 3.891713 3.707344 4.809594 5.019087 0.000000 4.077767 2.607201 5.052064 3.162241 4.686610 2.187862 2.726719 2.780824 3.562081 1.106421 4.171320 4.940754 4.130364 2.119897 6.378384 2.571642 2.967109 3.779965 3.136320 2.153200 3.770759 0.000000 2.444756 2.607490 3.827327 3.178966 4.274276 2.207363 2.890419 3.695881 2.882225 1.105873 4.912733 6.011894 2.859807 2.126745 7.293878 3.102483 2.656952 3.827958 4.291028 3.350667 3.078108 1.765114 0.000000 6.082140 6.882569 5.328623 7.006205 5.640165 4.274711 2.804547 2.182171 5.336544 4.740142 1.110256 2.180247 5.400641 6.217660 2.801330 4.749333 2.589014 3.084874 3.097007 2.531634 6.284297 4.350622 4.795256 0.000000 6.542313 7.454136 5.445765 7.034738 5.015356 4.234912 2.801828 2.180692 5.159804 5.169504 1.109944 2.180650 5.558581 6.524419 2.806309 4.382705 3.146290 2.530322 2.532121 3.088981 6.135227 4.916156 5.504408 1.775753 0.000000 8.077390 7.654711 7.522208 7.485265 6.638108 5.285313 4.247421 2.807155 6.609884 5.818886 2.178048 1.109225 7.315908 6.946237 2.182076 5.088213 4.789010 4.408662 2.582928 3.113939 7.355291 5.146976 6.394010 3.093648 2.532259 0.000000 7.706752 7.093088 7.437038 7.452311 7.119206 5.312995 4.246613 2.804444 6.745384 5.435872 2.178566 1.109411 7.194498 6.652940 2.181502 5.402084 4.441455 4.747202 3.133560 2.556414 7.475912 4.603930 5.790671 2.535640 3.094250 1.774825 0.000000 4.095177 6.193345 3.405061 4.334784 1.022820 3.336914 4.064846 5.310198 2.104664 4.581763 6.293557 7.612786 3.020324 4.839272 8.716539 3.279374 4.614211 3.595854 5.194662 5.992683 2.286090 5.453571 4.979004 6.659906 5.971613 7.535273 8.088674 0.000000 3.941997 6.490440 2.474789 5.071672 1.025332 3.000093 3.054115 4.374533 2.100420 4.419270 5.058606 6.483861 2.566068 5.183875 7.423329 3.256465 3.457581 2.316871 4.485399 5.197713 2.956495 5.155138 4.663518 5.304508 4.629918 6.561907 7.052494 1.698474 0.000000 9.757730 9.588696 9.023939 9.747793 8.698558 7.374695 6.092509 4.778737 8.642519 7.780502 3.539712 2.204235 9.043682 9.046622 1.105576 7.396880 6.269816 6.218386 4.940153 4.917116 9.494541 7.048962 8.111985 3.819161 3.821339 2.528900 2.530629 9.649396 8.424458 0.000000 9.013383 9.527521 7.921021 9.368417 7.601880 6.718880 5.309270 4.283833 7.763015 7.431671 2.842066 2.198270 8.112309 8.774693 1.106433 6.778798 5.504143 5.149592 4.475726 4.797986 8.712161 6.921329 7.741681 3.160290 2.619337 2.549844 3.108229 8.528802 7.180837 1.787059 0.000000 8.683597 9.079793 7.843686 9.342433 8.030530 6.742453 5.311012 4.283245 7.881773 7.134954 2.844917 2.198112 8.005513 8.543483 1.106475 7.019862 5.205843 5.446944 4.816817 4.454565 8.816774 6.525489 7.249874 2.616995 3.172256 3.108410 2.546320 9.026903 7.637664 1.787188 1.785497 0.000000 0.997000 4.917484 2.392229 4.895252 4.413414 4.031614 4.511126 5.881951 3.309883 3.898637 6.744061 8.148821 1.973693 4.410696 9.156331 5.020598 3.927572 4.875719 6.556507 5.935004 3.497720 4.805662 3.088429 6.376427 6.977128 8.649096 8.170358 4.810203 4.491549 10.142836 9.370237 8.930790 0.000000 4.778066 0.996022 6.746075 2.381898 6.277070 4.531606 5.805730 6.205354 5.004700 3.271007 7.668636 8.389698 5.524955 1.967343 9.862630 4.649574 5.997208 6.673975 6.289638 5.641380 4.360554 3.521232 3.522744 7.836284 8.322550 8.450551 7.965570 6.561757 7.077383 10.458093 10.411830 10.019707 5.508629 0.000000 0.6672431 0.2794443 0.2269706 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= 181 182 182 182 184 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7394 LenP2D= 24011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.74D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -746.728753716748 -746.884100528210 -0.155346811462 -747.032437205348 -0.148336677138 -745.852482509282 1.179954696066 -747.044319251407 -1.191836742125 -747.178114914815 -0.133795663408 -747.181103452185 -0.002988537371 -747.181259540602 -0.000156088416 -747.181280902028 -0.000021361427 -747.181288860088 -0.000007958060 -747.181264630167 0.000024229921 -747.181264674104 -0.000000043937 -747.181264876060 -0.000000201956 -747.181265005871 -0.000000129811 -747.181265029264 -0.000000023393 -747.181265029781 -0.000000000517 -747.181265029805 -0.000000000024 -747.181265029841 -0.000000000036 -747.181265030 18 7.442739387376e+02 -3.852847833224e+03 1.308668989588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02886519e-01 3.06348714e-01 -6.87097583e-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 8 8 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 1 1 1 1 0.012497750 0.019972026 -0.022977455 -0.013086219 0.027246682 -0.009384766 -0.018367178 -0.066437257 0.009297769 0.056031558 -0.027180587 0.033746221 0.002373547 0.004770117 -0.003623405 0.005414753 0.000945258 0.000927103 0.000517520 -0.000605492 0.005097233 -0.000250757 -0.003812164 -0.001626037 0.013643704 0.004447425 0.015038773 -0.013094589 -0.000930991 -0.014771029 -0.000634619 0.005058926 0.001793399 -0.001076905 -0.000051246 -0.000015166 0.011538865 0.045050882 0.002806400 -0.039731353 0.020301542 -0.027056893 -0.005890609 0.002628436 0.000118491 0.003369916 -0.006793987 -0.007577930 0.000522626 0.001119952 -0.001815795 -0.001335450 0.000637442 0.000721559 0.000137148 -0.001076495 0.000988512 -0.001639792 -0.000340837 -0.000991905 -0.016541700 -0.008503361 -0.001787538 0.009327001 -0.000540992 0.005033966 -0.000387029 0.001539549 0.008760416 0.000398303 0.000791316 -0.001983226 -0.000184446 -0.000689835 0.001839492 0.000758785 -0.000612307 0.001019526 0.001113000 0.000261116 -0.000995357 0.009171285 -0.003479935 0.004872117 -0.010024071 -0.004071219 0.000217023 -0.005797381 0.003591413 0.000460245 -0.000548326 -0.005589466 0.003739286 0.001280419 -0.001354878 -0.006562534 -0.001532624 -0.002279897 0.003460537 0.002026869 -0.004011135 0.001230969 0.066437257 0.013627924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.196281840745 -747.196413276376 -0.000131435631 -747.196412902714 0.000000373662 -747.196417428994 -0.000004526280 -747.196416374773 0.000001054222 -747.196417820364 -0.000001445592 -747.196417806114 0.000000014250 -747.196417847955 -0.000000041840 -747.196417848212 -0.000000000258 -747.196417848259 -0.000000000047 -747.196417848291 -0.000000000031 -747.196417848 11 7.436082351022e+02 -3.824403183340e+03 1.294937339266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 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 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 -18.818878 -18.812053 -18.774025 -18.770677 -13.977914 -10.041411 -10.039274 -9.947583 -9.916005 -9.913231 -9.891232 -9.890105 -9.887710 -9.886413 -9.878488 -1.022915 -1.018953 -0.942874 -0.938433 -0.815241 -0.743697 -0.715417 -0.676396 -0.660327 -0.622805 -0.580203 -0.553829 -0.538188 -0.512707 -0.503650 -0.470642 -0.450623 -0.441535 -0.429361 -0.419795 -0.418396 -0.411219 -0.402310 -0.386917 -0.378777 -0.369243 -0.364507 -0.350501 -0.348023 -0.340218 -0.336121 -0.323572 -0.316273 -0.306498 -0.294794 -0.284309 -0.281619 -0.280424 -0.277984 -0.273277 -0.267835 -0.242002 -0.234620 -0.186976 -0.058774 -0.053758 0.028917 0.037050 0.060506 0.084097 0.086696 0.101974 0.105085 0.116032 0.121146 0.124027 0.133669 0.141698 0.147479 0.153623 0.159176 0.160977 0.163488 0.166221 0.178323 0.180051 0.193760 0.196894 0.199390 0.208408 0.219760 0.225155 0.229441 0.230790 0.236304 0.243469 0.254286 0.260505 0.276242 0.279367 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85935 0.95420 0.89049 1.19223 1.20053 1.04884 0.43665 0.43406 0.26900 1.13238 0.85935 0.95485 0.89201 1.14442 1.10225 1.19551 0.36819 0.33560 0.43053 1.13254 0.85915 0.97685 0.84978 1.08594 1.04934 1.24016 0.38193 0.23623 0.42138 1.13254 0.85917 0.97606 0.85597 1.12854 1.19112 1.05749 0.35269 0.42698 0.26331 1.15927 0.83119 0.82828 0.77056 1.05722 1.02128 1.00920 0.32192 0.28659 0.30008 1.17437 0.81403 0.72467 0.58086 0.85177 0.84019 0.91034 -0.00673 0.00690 0.07191 1.17428 0.81415 0.71992 0.65925 0.85478 0.89267 0.91518 0.05648 0.15445 0.19786 1.17430 0.81420 0.72302 0.62514 0.85993 0.88024 0.91318 0.05067 0.15079 0.18976 1.17433 0.81403 0.72605 0.64496 0.93142 0.86358 0.80621 0.21473 0.05775 0.07501 1.17420 0.81413 0.72303 0.66836 0.88213 0.89654 0.92177 0.14207 0.14590 0.17867 1.17431 0.81423 0.72451 0.61549 0.85744 0.88124 0.91158 0.04084 0.14135 0.19241 1.17431 0.81428 0.72433 0.60809 0.85397 0.88238 0.91298 0.04874 0.14931 0.18974 1.17475 0.81379 0.81292 0.27587 0.72393 0.83190 0.84653 0.14075 0.11035 0.12928 1.17473 0.81392 0.81243 0.24142 0.83448 0.77493 0.79735 0.15126 0.12066 0.09464 1.17426 0.81436 0.72492 0.68464 0.88100 0.90523 0.91289 0.16375 0.20884 0.22658 0.51046 0.24593 0.51350 0.28774 0.51307 0.27200 0.51280 0.29022 0.51573 0.29738 0.50893 0.17970 0.50623 0.23073 0.50394 0.21855 0.51336 0.29740 0.51331 0.29484 0.51410 0.28906 0.51420 0.29201 0.50102 0.21737 0.49609 0.21614 0.51134 0.27285 0.51085 0.27801 0.51093 0.27905 0.47222 0.15232 0.47320 0.15049 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 O O 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 H H H H -0.417748 -0.415088 -0.233291 -0.243870 -0.585579 0.031693 -0.439023 -0.381235 -0.308066 -0.546800 -0.353412 -0.358126 0.139927 0.184174 -0.696473 0.243618 0.198757 0.214933 0.196976 0.186889 0.311366 0.263039 0.277510 0.189235 0.191843 0.196843 0.193786 0.281612 0.287770 0.215808 0.211146 0.210021 0.375464 0.376303 0.00000 1.15852028e-01 2.82267367e-01 -5.46428169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2945 0.7175 -1.3889 1.5907 -86.6844 -92.4271 -91.4972 -0.9064 -4.5376 -3.1990 3.5185 -2.2242 -1.2943 -0.9064 -4.5376 -3.1990 76.7941 38.3833 -28.8504 39.0947 1.8204 -17.8860 25.3257 -25.8307 12.1825 -6.2089 -4468.5963 -1432.5232 -485.8797 4.0266 -122.0939 130.3517 -35.7484 -68.9100 34.6862 -861.4824 -795.2497 -325.2874 -19.9622 -19.0549 -79.4416 0 -747.1964178 9.19E-9 1.843E-5 2.6159013,-1.6536142,-0.9622872,-0.6738999,-3.3735956,-2.3783854 C01 [X(C10H19N1O4)] 0.115852 0.2822674 -0.5464282 @ 0.000004717 -0.000006689 -0.000022265 0.000012129 0.000002803 -0.000008217 -0.000007936 0.000006672 0.000005814 0.000026180 0.000006706 0.000020485 0.000021289 -0.000008443 0.000042664 0.000008144 -0.000013301 0.000008490 0.000029756 0.000003755 0.000025704 0.000008541 0.000035845 -0.000011755 -0.000024283 0.000048994 -0.000017297 -0.000029368 0.000001522 0.000006489 -0.000015911 -0.000048441 0.000012795 0.000011768 0.000050590 -0.000027669 0.000016190 -0.000041126 0.000006255 -0.000024761 0.000003683 -0.000007510 -0.000024099 -0.000044249 0.000007000 0.000013933 -0.000005833 -0.000010480 -0.000000891 -0.000001570 -0.000016187 -0.000019200 0.000018552 0.000011653 0.000013115 0.000000975 -0.000004288 -0.000040117 -0.000037532 -0.000016822 -0.000023082 -0.000005584 0.000012814 0.000025307 0.000000448 -0.000005298 -0.000000498 0.000017562 0.000002877 0.000006092 -0.000008758 -0.000008133 0.000006392 0.000033993 0.000012540 -0.000010856 0.000007491 0.000002924 0.000000117 -0.000028070 -0.000012297 -0.000012101 0.000005050 0.000002075 0.000005996 0.000001684 -0.000000997 -0.000003620 0.000005127 -0.000001402 0.000024158 0.000015326 0.000008589 -0.000006872 -0.000007102 -0.000011586 0.000010910 -0.000005907 0.000008203 -0.000001138 -0.000004170 -0.000015169 198.11129999999991 AuxInfo=1/0/N:15,12,11,8,7,10,6,14,9,13,5,2,4,1,3/CRV:8.3,10.3,13.1,15.1/rA:34OOO1O1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s6;s8;s11;s1s3s9;s2s4s10;s12;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s5;s5;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000255943 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,12,11,8,7,10,6,14,9,13,5,2,4,1,3/CRV:8.3,10.3,13.1,15.1/rA:34OOO1O1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s6;s8;s11;s1s3s9;s2s4s10;s12;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s5;s5;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31542.inp" -scrdir="/scratch/" chk=000255943-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 000255943 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 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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| 0.000128 0.000034 0.075081 0.025456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.967778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.6611416862 188 436 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 198.11129999999991 AuxInfo=1/0/N:15,12,11,8,7,10,6,14,9,13,5,2,4,1,3/CRV:8.3,10.3,13.1,15.1/rA:34OOO1O1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s6;s8;s11;s1s3s9;s2s4s10;s12;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s5;s5;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.193017 0.000000 2.319227 6.069579 0.000000 3.936214 2.316631 5.366730 0.000000 3.686988 5.773146 2.857509 4.155166 0.000000 3.179842 3.799979 3.439747 2.951410 2.507656 0.000000 3.903406 4.955832 3.435892 4.470939 3.059220 1.550336 0.000000 5.275405 5.342406 4.957815 5.125355 4.340810 2.600247 1.547033 0.000000 2.444942 4.439914 2.487226 3.139743 1.469413 1.577208 2.591208 3.970869 0.000000 3.081376 2.404739 4.206122 2.487545 3.883336 1.545482 2.558057 3.186712 2.609558 0.000000 6.299771 6.767724 5.567650 6.651293 5.298789 3.973066 2.575609 1.545800 5.140623 4.604566 0.000000 7.678896 7.519492 7.100156 7.567586 6.650199 5.179844 3.960615 2.580559 6.493129 5.614612 1.545877 0.000000 1.405022 4.889085 1.251988 4.141006 2.474062 2.570173 3.071654 4.588582 1.534989 3.165096 5.514837 6.978478 0.000000 3.519257 1.403589 5.093479 1.252379 4.418399 2.573459 3.925639 4.495193 3.160143 1.515075 5.990124 6.886082 3.886667 0.000000 8.796903 8.965928 7.962892 9.046584 7.750689 6.516514 5.151931 3.959818 7.708334 7.012040 2.576338 1.543908 8.039693 8.347953 0.000000 4.110839 4.057556 4.310637 2.788744 2.591906 1.107495 2.169819 2.760634 2.116605 2.170304 4.197692 5.218334 3.457205 2.750351 6.622340 0.000000 3.525796 5.082691 3.038142 4.961650 3.622076 2.196635 1.110533 2.182679 2.953117 2.767788 2.817146 4.256471 2.855241 4.238836 5.281189 3.094583 0.000000 4.313226 5.883200 3.258226 5.062930 2.587899 2.169492 1.107203 2.162300 2.676820 3.496455 2.764316 4.211165 3.183273 4.731828 5.227016 2.546872 1.778056 0.000000 5.839295 5.533612 5.542819 5.003513 4.318655 2.804094 2.178527 1.109971 4.156892 3.535992 2.180476 2.813016 5.085110 4.588348 4.252174 2.505473 3.095402 2.522896 0.000000 5.340727 4.746818 5.449371 4.978387 5.050037 2.882669 2.198135 1.109765 4.395472 2.888513 2.170885 2.791310 4.934360 4.155055 4.230590 3.116898 2.543499 3.093072 1.777577 0.000000 2.544220 3.982829 3.266063 2.367459 2.107565 2.163500 3.508600 4.742930 1.103348 2.736007 6.046376 7.310710 2.153278 2.708777 8.608463 2.428553 3.891713 3.707344 4.809594 5.019087 0.000000 4.077767 2.607201 5.052064 3.162242 4.686611 2.187862 2.726720 2.780824 3.562081 1.106421 4.171321 4.940754 4.130364 2.119897 6.378384 2.571642 2.967110 3.779965 3.136321 2.153200 3.770759 0.000000 2.444755 2.607491 3.827326 3.178967 4.274276 2.207363 2.890419 3.695881 2.882225 1.105873 4.912734 6.011894 2.859807 2.126745 7.293878 3.102483 2.656953 3.827958 4.291029 3.350668 3.078108 1.765115 0.000000 6.082140 6.882569 5.328624 7.006205 5.640166 4.274711 2.804547 2.182171 5.336545 4.740142 1.110256 2.180247 5.400641 6.217660 2.801330 4.749333 2.589014 3.084875 3.097007 2.531634 6.284297 4.350622 4.795256 0.000000 6.542313 7.454137 5.445765 7.034738 5.015356 4.234912 2.801828 2.180692 5.159804 5.169504 1.109944 2.180651 5.558580 6.524419 2.806309 4.382705 3.146290 2.530322 2.532121 3.088981 6.135227 4.916156 5.504408 1.775754 0.000000 8.077390 7.654712 7.522208 7.485266 6.638108 5.285312 4.247421 2.807155 6.609884 5.818886 2.178047 1.109224 7.315907 6.946238 2.182075 5.088214 4.789010 4.408661 2.582928 3.113939 7.355291 5.146977 6.394011 3.093648 2.532259 0.000000 7.706752 7.093089 7.437038 7.452311 7.119206 5.312994 4.246613 2.804444 6.745384 5.435872 2.178566 1.109411 7.194497 6.652940 2.181502 5.402084 4.441455 4.747201 3.133560 2.556414 7.475911 4.603930 5.790671 2.535639 3.094250 1.774825 0.000000 4.095178 6.193345 3.405061 4.334784 1.022820 3.336914 4.064846 5.310198 2.104664 4.581763 6.293557 7.612786 3.020324 4.839272 8.716539 3.279374 4.614211 3.595854 5.194662 5.992683 2.286090 5.453571 4.979004 6.659906 5.971613 7.535273 8.088674 0.000000 3.941997 6.490440 2.474789 5.071672 1.025332 3.000093 3.054113 4.374532 2.100420 4.419270 5.058605 6.483860 2.566068 5.183875 7.423328 3.256465 3.457580 2.316870 4.485399 5.197712 2.956495 5.155138 4.663518 5.304507 4.629918 6.561906 7.052493 1.698475 0.000000 9.757729 9.588696 9.023939 9.747794 8.698558 7.374695 6.092509 4.778737 8.642519 7.780501 3.539712 2.204235 9.043682 9.046622 1.105576 7.396880 6.269816 6.218386 4.940152 4.917116 9.494541 7.048962 8.111985 3.819161 3.821339 2.528900 2.530629 9.649396 8.424458 0.000000 9.013383 9.527522 7.921022 9.368417 7.601880 6.718879 5.309270 4.283833 7.763015 7.431671 2.842065 2.198269 8.112309 8.774693 1.106432 6.778798 5.504143 5.149591 4.475725 4.797986 8.712161 6.921329 7.741681 3.160290 2.619338 2.549843 3.108229 8.528802 7.180836 1.787059 0.000000 8.683597 9.079794 7.843686 9.342434 8.030531 6.742453 5.311013 4.283246 7.881774 7.134954 2.844917 2.198112 8.005513 8.543484 1.106475 7.019862 5.205844 5.446944 4.816817 4.454566 8.816774 6.525490 7.249875 2.616995 3.172257 3.108410 2.546320 9.026903 7.637663 1.787188 1.785497 0.000000 0.996999 4.917484 2.392229 4.895252 4.413414 4.031614 4.511126 5.881950 3.309883 3.898637 6.744061 8.148821 1.973693 4.410695 9.156330 5.020598 3.927571 4.875719 6.556507 5.935004 3.497719 4.805662 3.088428 6.376426 6.977128 8.649095 8.170357 4.810203 4.491548 10.142836 9.370236 8.930790 0.000000 4.778066 0.996021 6.746075 2.381898 6.277070 4.531605 5.805730 6.205353 5.004700 3.271007 7.668636 8.389698 5.524954 1.967342 9.862629 4.649574 5.997208 6.673975 6.289638 5.641380 4.360553 3.521231 3.522744 7.836284 8.322549 8.450550 7.965570 6.561756 7.077383 10.458093 10.411829 10.019707 5.508628 0.000000 C10H19NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,12,11,8,7,10,6,14,9,13,5,2,4,1,3/CRV:8.3,10.3,13.1,15.1/rA:34OOO1O1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s6;s8;s11;s1s3s9;s2s4s10;s12;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s5;s5;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6672431 0.2794443 0.2269706 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= 8256 NPrTT= 41413 LenC2= 7394 LenP2D= 24011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.74D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -746.742243073181 -746.887559643273 -0.145316570093 -746.978635132145 -0.091075488871 -746.134797217386 0.843837914759 -747.125069241487 -0.990272024101 -747.181850710098 -0.056781468611 -747.195949490163 -0.014098780065 -747.196398456679 -0.000448966516 -747.196414818079 -0.000016361400 -747.196418020410 -0.000003202331 -747.196397685047 0.000020335363 -747.196397786424 -0.000000101377 -747.196397854770 -0.000000068346 -747.196397960541 -0.000000105771 -747.196397987716 -0.000000027176 -747.196397988177 -0.000000000461 -747.196397988176 0.000000000001 -747.196397988178 -0.000000000001 -747.196397988 18 7.436083166020e+02 -3.824403218078e+03 1.294937361801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209765. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.61D-15 1.00D-09 XBig12= 1.31D+02 3.94D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.61D-15 1.00D-09 XBig12= 5.26D+01 2.12D+00. 102 vectors produced by pass 2 Test12= 7.61D-15 1.00D-09 XBig12= 7.09D-02 3.42D-02. 102 vectors produced by pass 3 Test12= 7.61D-15 1.00D-09 XBig12= 3.22D-05 4.49D-04. 55 vectors produced by pass 4 Test12= 7.61D-15 1.00D-09 XBig12= 2.14D-09 4.42D-06. 4 vectors produced by pass 5 Test12= 7.61D-15 1.00D-09 XBig12= 1.87D-13 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 467 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.515 7.041 125.878 0.244 -4.275 114.115 192.333 20.432 212.371 6.028 -13.210 212.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1720.600S 2018-02-12T20:33:57.000+01:00 -18.81888 -18.81205 -18.77403 -18.77068 -13.97791 -10.04141 -10.03927 -9.94758 -9.91600 -9.91322 -9.89123 -9.89010 -9.88771 -9.88641 -9.87849 -1.02292 -1.01895 -0.94287 -0.93843 -0.81524 -0.74369 -0.71542 -0.67640 -0.66032 -0.62280 -0.58020 -0.55383 -0.53819 -0.51271 -0.50365 -0.47064 -0.45062 -0.44154 -0.42936 -0.41980 -0.41840 -0.41122 -0.40231 -0.38692 -0.37878 -0.36924 -0.36451 -0.35050 -0.34802 -0.34022 -0.33612 -0.32357 -0.31627 -0.30650 -0.29479 -0.28431 -0.28162 -0.28042 -0.27798 -0.27328 -0.26783 -0.24200 -0.23462 -0.18697 -0.05877 -0.05375 0.02892 0.03705 0.06051 0.08410 0.08670 0.10198 0.10508 0.11603 0.12115 0.12403 0.13367 0.14170 0.14748 0.15363 0.15918 0.16097 0.16349 0.16622 0.17832 0.18005 0.19376 0.19690 0.19939 0.20841 0.21976 0.22516 0.22944 0.23079 0.23630 0.24347 0.25429 0.26050 0.27624 0.27937 0.28795 0.30609 0.30803 0.31234 0.32433 0.34036 0.35067 0.36015 0.36332 0.37617 0.38107 0.39040 0.40128 0.41185 0.41757 0.42821 0.43337 0.46626 0.47615 0.48324 0.49129 0.49286 0.50561 0.50712 0.51896 0.52637 0.53529 0.55389 0.58367 0.59444 0.61262 0.61711 0.65724 0.68733 0.70283 0.72021 0.73980 0.76824 0.78625 0.79247 0.80530 0.81507 0.82563 0.84078 0.85857 0.88152 0.88475 0.91883 0.94262 0.95049 0.97261 0.97810 0.99105 1.00513 1.02637 1.04214 1.05569 1.06833 1.08499 1.09326 1.10116 1.12872 1.16063 1.17156 1.18395 1.20464 1.22395 1.24287 1.26647 1.30859 1.35593 1.42423 1.45682 1.51181 1.57379 1.63586 1.70407 1.72676 22.38172 22.40557 22.51639 22.57086 22.60800 22.64416 22.65934 22.67300 22.68658 22.70102 31.49116 41.45214 41.45725 41.52841 41.54010 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 O O 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 H H H H -0.417744 -0.415091 -0.233268 -0.243892 -0.585582 0.031849 -0.438998 -0.381274 -0.308038 -0.546905 -0.353417 -0.358143 0.139881 0.184238 -0.696488 0.243587 0.198734 0.214930 0.196975 0.186894 0.311339 0.263030 0.277517 0.189237 0.191851 0.196845 0.193794 0.281606 0.287769 0.215810 0.211153 0.210026 0.375468 0.376306 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 O O O O N C C C C C C C C C C -0.042275 -0.038786 -0.233268 -0.243892 -0.016207 0.275436 -0.025335 0.002594 0.003302 -0.006357 0.027672 0.032496 0.139881 0.184238 -0.059499 0.00000 1.13568384e-01 2.97548091e-01 -5.38833498e-01 1.42514586e+02 7.04075609e+00 1.25878045e+02 2.44019308e-01 -4.27546050e+00 1.14115206e+02 -36.7111 -14.7289 -8.0440 -0.0009 -0.0007 0.0006 6.9379 24.6998 33.8312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.7441 23.9369 33.4130 41.8552 47.6301 55.8154 101.8201 103.3724 118.9129 140.6311 163.9912 175.7019 205.9592 217.3148 229.8406 276.7549 315.1228 322.4301 356.5843 423.4267 446.7159 472.2984 499.4603 535.0440 592.1664 611.4173 640.0753 641.8508 649.1985 709.4617 720.0923 742.3425 779.8044 816.8655 861.1048 869.3828 890.6897 932.4359 993.3532 998.4527 1026.3235 1038.6143 1044.3418 1059.9923 1077.6099 1083.3872 1108.7786 1120.2790 1152.3552 1177.1988 1198.6111 1204.9288 1221.5755 1238.6579 1251.5777 1262.3630 1273.1409 1288.5035 1291.9603 1305.5956 1317.5798 1332.6122 1350.9069 1356.7675 1368.2290 1387.8942 1397.6955 1426.4482 1453.8769 1461.3164 1467.8915 1477.2630 1477.9399 1486.7108 1643.9581 1656.5079 1661.3461 2952.1135 2955.5622 2962.1910 2968.0020 2972.0931 2989.8874 3002.9674 3005.6847 3011.5880 3027.2847 3043.4495 3054.9559 3055.9870 3068.7608 3071.0452 3468.9362 3487.1710 3509.5123 3595.1702 1.6753 6.2469 4.3968 4.4530 6.9266 7.2405 3.2423 1.7807 3.3709 3.4397 1.3885 3.5318 2.6355 3.2154 1.1089 4.1102 3.9823 3.4977 3.3353 3.5614 3.3326 2.6538 2.2420 3.1720 3.3954 2.0583 1.9913 1.4093 1.4511 3.7008 1.0783 1.1732 3.7559 1.4235 2.5742 2.8018 1.8222 1.5558 1.9126 3.3411 3.1150 2.4431 2.5152 1.8033 2.3953 2.1067 2.0003 2.7861 2.3582 1.4634 1.4429 1.4010 1.3605 1.3930 1.4028 1.5208 1.3650 1.0750 1.2345 1.3337 1.2579 1.4056 1.5692 1.5462 1.8680 1.2154 1.3611 1.0923 1.0806 1.0700 1.0782 1.0431 1.0752 1.0831 2.3306 1.7198 6.6046 1.0584 1.0593 1.0628 1.0597 1.0363 1.0965 1.0642 1.0958 1.0839 1.1020 1.1022 1.0858 1.0964 1.1007 1.0993 1.0457 1.0638 1.0639 1.0973 0.0012 0.0021 0.0029 0.0046 0.0093 0.0133 0.0198 0.0112 0.0281 0.0401 0.0220 0.0642 0.0659 0.0895 0.0345 0.1855 0.2330 0.2142 0.2499 0.3762 0.3918 0.3488 0.3295 0.5350 0.7015 0.4533 0.4807 0.3421 0.3603 1.0975 0.3294 0.3809 1.3457 0.5596 1.1246 1.2477 0.8517 0.7970 1.1120 1.9624 1.9332 1.5527 1.6162 1.1938 1.6389 1.4569 1.4489 2.0601 1.8451 1.1948 1.2214 1.1985 1.1962 1.2593 1.2947 1.4279 1.3035 1.0516 1.2141 1.3394 1.2866 1.4707 1.6873 1.6770 2.0603 1.3794 1.5666 1.3095 1.3458 1.3463 1.3688 1.3412 1.3837 1.4105 3.7110 2.7805 10.7404 5.4347 5.4517 5.4943 5.4998 5.3936 5.7754 5.6541 5.8325 5.7921 5.9501 6.0152 5.9705 6.0326 6.1074 6.1083 7.4142 7.6221 7.7204 8.3566 0.0402 0.1936 0.6455 0.2260 0.9129 0.8535 1.1204 0.0038 0.5855 4.0090 41.9519 1.9288 1.5967 0.3008 0.0037 11.4536 1.9577 1.9473 6.9798 27.7403 18.4577 16.5738 13.6809 19.3025 28.5037 67.7590 79.9417 125.0213 198.1349 59.7908 14.0782 1.5997 4.7731 5.7593 17.3616 3.7620 6.9229 10.9279 22.4217 8.2645 55.6314 274.9240 24.2737 138.2151 4.0333 5.6885 7.6607 29.4564 14.1031 10.6604 9.6695 7.1377 1.6996 3.9192 1.8372 8.8332 9.0129 2.2402 8.6454 5.1852 6.5386 10.7574 5.0995 8.0437 57.8842 10.7473 7.6261 33.0962 0.6195 0.3750 0.6172 11.9929 4.7503 17.1747 222.6695 67.9251 172.2875 1.0723 4.9792 8.4226 117.4423 36.9470 1.9959 16.7150 1.6454 8.9506 10.3054 86.0393 3.4874 8.9608 90.5391 53.7179 2.4836 12.3736 22.1633 8.8612 8 8 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 1 1 1 1 0.00 -0.04 -0.01 -0.03 0.03 -0.01 0.00 -0.03 0.03 -0.02 0.03 -0.01 0.02 0.02 0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.05 0.11 0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.03 -0.07 0.00 -0.03 0.12 0.00 -0.02 0.01 -0.02 0.02 -0.01 0.02 0.06 -0.09 0.01 0.00 -0.02 -0.02 0.09 -0.05 0.04 -0.06 -0.10 -0.05 -0.24 0.16 0.02 0.07 0.29 0.01 0.01 -0.02 0.00 -0.03 -0.07 0.05 -0.04 -0.01 0.04 0.27 -0.15 0.01 -0.12 -0.29 -0.04 -0.29 0.20 0.02 0.12 0.36 0.02 0.04 0.02 0.02 0.01 0.03 0.01 0.02 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