Gaussian 09 GINC-KIMIK2070 CBGUSER 000119507 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:11,14,7,12,13,15,16,9,17,8,10,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s9;s9;s5;s12;s13;s3s15s16;s7;s7;s4;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16706.inp" -scrdir="/scratch/" chk=000119507.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119507 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 2 2 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 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 11 11 11 12 12 13 13 14 14 14 15 15 16 16 8 10 17 31 6 10 20 8 10 14 7 8 9 11 18 19 12 13 21 22 23 15 24 16 25 26 27 28 17 29 17 30 1.2251 1.2243 1.3611 0.9727 1.454 1.3963 1.0156 1.3794 1.3807 1.4491 1.5341 1.5366 1.5222 1.5186 1.0989 1.0961 1.3954 1.3952 1.0934 1.0942 1.0954 1.3949 1.0859 1.3948 1.085 1.0934 1.0939 1.0929 1.3948 1.0868 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 11 11 18 1 1 5 6 6 12 2 2 4 7 7 7 21 21 22 9 9 15 9 9 16 5 5 5 26 26 27 12 12 17 13 13 17 3 3 15 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 31 10 20 20 10 14 14 7 8 9 8 9 9 11 18 19 18 19 19 5 6 6 12 13 13 4 5 5 21 22 23 22 23 23 15 24 24 16 25 25 26 27 28 27 28 28 17 29 29 17 30 30 15 16 16 108.9092 113.3962 123.9194 122.6842 111.3205 124.3716 124.2803 108.9952 99.6616 111.1983 107.4051 116.4526 111.7599 111.6016 110.2114 111.7206 108.1097 109.6262 105.3246 127.121 124.1069 108.7705 120.0553 120.0054 119.9393 125.5608 127.6622 106.7735 112.6469 111.9604 109.4925 108.3286 107.118 107.029 120.0294 122.3325 117.6315 120.0324 121.9437 118.0151 109.8169 108.0345 110.3504 108.807 110.5598 109.2163 119.999 119.3077 120.693 120.0017 119.6852 120.3126 119.9707 120.031 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 10 10 10 20 20 20 6 6 20 20 10 10 14 14 8 8 14 14 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 13 13 6 6 12 12 9 9 24 24 9 9 25 25 12 12 29 29 13 13 30 30 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 7 8 9 7 8 9 2 5 2 5 1 6 1 6 2 4 2 4 26 27 28 26 27 28 11 18 19 11 18 19 11 18 19 1 5 1 5 1 5 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 15 24 15 24 16 25 16 25 17 29 17 29 17 30 17 30 3 16 3 16 3 15 3 15 0.0239 179.9923 -109.9341 2.3691 120.3626 69.9165 -177.7803 -59.7867 179.4483 -1.1861 -0.4044 178.9612 -178.1204 2.3182 0.0361 -179.5253 178.5614 -0.7866 0.403 -178.9451 34.6513 -83.8843 156.7786 -147.4272 94.0372 -25.2999 -65.4108 54.7234 171.455 -172.5037 -52.3694 64.3622 61.3457 -178.52 -61.7884 177.6819 -2.7405 -68.7784 110.7991 60.1078 -120.3146 -20.399 159.5655 -146.0544 33.9101 90.0045 -90.031 -60.8796 61.507 -179.958 177.7585 -59.8549 58.6801 63.4384 -174.175 -55.64 179.983 -0.9821 0.0185 179.0534 -179.97 1.1321 -0.0054 -178.9034 -0.0157 179.7831 -179.0953 0.7035 -0.0103 -179.76 178.9304 -0.8193 179.9685 0.0 0.1724 -179.796 -179.9554 0.013 -0.2073 179.7611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7834 LenP2D= 26316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.43D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00230 0.00325 0.00376 0.00515 0.00726 0.01465 0.01614 0.01695 0.02049 0.02119 0.02155 0.02156 0.02158 0.02163 0.02172 0.02182 0.02201 0.02230 0.03520 0.04140 0.04858 0.05059 0.05488 0.05700 0.06241 0.07693 0.07741 0.08160 0.09062 0.12302 0.12592 0.15203 0.15479 0.15918 0.15948 0.15985 0.16000 0.16013 0.16034 0.16061 0.16145 0.16774 0.19044 0.20893 0.21918 0.21979 0.22378 0.22599 0.24201 0.24332 0.24878 0.25064 0.25395 0.28360 0.28444 0.28819 0.30464 0.31270 0.33860 0.34183 0.34256 0.34324 0.34425 0.34443 0.34498 0.34563 0.35059 0.35212 0.35249 0.35380 0.35850 0.38390 0.40875 0.42343 0.42576 0.43425 0.45073 0.46202 0.46480 0.46798 0.47196 0.47930 0.52766 0.52918 0.88546 0.92817 RFO step: Lambda=-1.02406841D-08. 1 2 3 0.00133041 0.00000311 0.00000000 0.00000305 0.00000046 0.00000046 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 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 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 2.37285 2.37105 2.65492 1.86965 2.78766 2.61930 1.92275 2.63692 2.71704 2.76695 2.95285 2.95496 2.91344 2.91344 2.09220 2.08780 2.67223 2.68613 2.08657 2.09150 2.08707 2.66947 2.06862 2.65743 2.06865 2.08450 2.08493 2.08199 2.67247 2.07470 2.67332 2.06693 1.93728 1.99345 2.16846 2.11632 1.95678 2.18140 2.14439 1.94602 1.75787 1.97172 1.90055 1.96315 1.91245 1.98346 1.88512 1.88159 1.92210 1.92465 1.86236 2.20573 2.20807 1.86930 2.12615 2.08897 2.06793 2.24729 2.18973 1.84613 1.94360 1.95319 1.92303 1.88891 1.88409 1.86805 2.11230 2.09293 2.07783 2.11321 2.09171 2.07775 1.92658 1.92902 1.87818 1.89494 1.91891 1.91635 2.08763 2.09243 2.10310 2.08868 2.11813 2.07633 2.14817 2.03857 2.09643 -0.01258 3.12300 -2.03458 -0.02066 2.01757 1.00106 3.01497 -1.22998 3.12579 -0.00668 0.08665 -3.04582 3.07941 -0.04918 -0.02523 3.12936 -3.09672 0.03614 0.00884 -3.14149 0.98152 -1.11510 3.07565 -2.11932 2.06725 -0.02519 -1.15813 0.97995 2.98628 -3.08232 -0.94424 1.06209 1.07750 -3.06760 -1.06127 -3.08773 0.04084 -1.04006 2.08851 1.11386 -2.04075 0.01184 -3.11181 -2.21020 0.94933 1.95640 -1.16725 -1.02593 1.09088 -3.11609 3.13970 -1.02667 1.04954 1.08893 -3.07744 -1.00123 3.13972 -0.01862 -0.01961 3.10524 3.14116 0.03438 0.01691 -3.08987 0.00724 -3.13987 -3.11775 0.01833 -0.00183 -3.13373 3.10523 -0.02667 -3.13951 0.00829 0.00764 -3.12775 3.13647 -0.01095 -0.01457 3.12119 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00026 -0.00010 -0.00016 -0.00003 -0.00004 0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00053 -0.00049 -0.00053 0.00026 0.00030 0.00026 0.00023 0.00044 -0.00054 -0.00033 0.00007 -0.00012 0.00008 -0.00010 0.00002 -0.00018 0.00001 -0.00019 0.00441 0.00434 0.00441 0.00442 0.00435 0.00442 0.00003 0.00003 0.00004 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 0.00016 0.00034 0.00022 0.00040 0.00019 0.00037 0.00015 0.00013 0.00011 0.00009 0.00012 0.00009 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 0.00004 0.00004 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00009 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00006 -0.00005 -0.00004 0.00005 -0.00002 -0.00004 -0.00003 0.00001 0.00006 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00011 0.00011 0.00001 -0.00012 0.00012 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00008 0.00002 0.00010 0.00044 0.00038 0.00046 0.00015 0.00007 -0.00020 -0.00028 0.00019 0.00016 0.00013 0.00010 -0.00022 -0.00015 -0.00017 -0.00009 0.00039 0.00046 0.00030 0.00032 0.00039 0.00024 0.00013 0.00010 0.00009 0.00016 0.00013 0.00012 0.00016 0.00013 0.00012 -0.00014 -0.00011 -0.00018 -0.00015 -0.00023 -0.00020 0.00026 0.00023 0.00027 0.00024 0.00033 0.00030 0.00010 0.00009 0.00009 0.00016 0.00015 0.00015 0.00008 0.00007 0.00008 -0.00006 -0.00006 -0.00003 -0.00003 0.00005 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00008 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00005 -0.00003 -0.00006 0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00005 0.00003 -0.00003 0.00004 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00024 -0.00021 -0.00004 -0.00002 -0.00016 0.00019 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00045 -0.00047 -0.00042 0.00070 0.00068 0.00072 0.00038 0.00051 -0.00074 -0.00060 0.00026 0.00005 0.00021 0.00000 -0.00021 -0.00033 -0.00016 -0.00029 0.00480 0.00480 0.00471 0.00475 0.00475 0.00466 0.00015 0.00012 0.00013 0.00016 0.00013 0.00013 0.00019 0.00016 0.00017 0.00002 0.00024 0.00004 0.00026 -0.00004 0.00017 0.00041 0.00036 0.00038 0.00033 0.00044 0.00039 0.00005 0.00005 0.00005 0.00011 0.00010 0.00011 0.00004 0.00003 0.00004 -0.00010 -0.00011 -0.00005 -0.00006 0.00009 0.00008 0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 2.37286 2.37108 2.65492 1.86965 2.78763 2.61928 1.92275 2.63694 2.71702 2.76694 2.95289 2.95492 2.91344 2.91343 2.09219 2.08780 2.67223 2.68613 2.08657 2.09150 2.08707 2.66947 2.06863 2.65742 2.06865 2.08453 2.08489 2.08200 2.67246 2.07470 2.67333 2.06693 1.93726 1.99346 2.16854 2.11634 1.95677 2.18138 2.14442 1.94605 1.75786 1.97177 1.90053 1.96309 1.91247 1.98344 1.88509 1.88156 1.92211 1.92470 1.86239 2.20570 2.20811 1.86930 2.12620 2.08893 2.06792 2.24729 2.18973 1.84613 1.94360 1.95316 1.92303 1.88893 1.88409 1.86807 2.11230 2.09296 2.07780 2.11321 2.09169 2.07778 1.92682 1.92881 1.87813 1.89492 1.91875 1.91654 2.08762 2.09244 2.10311 2.08868 2.11815 2.07632 2.14818 2.03855 2.09644 -0.01260 3.12297 -2.03502 -0.02113 2.01714 1.00176 3.01565 -1.22926 3.12617 -0.00617 0.08591 -3.04642 3.07967 -0.04913 -0.02502 3.12936 -3.09692 0.03581 0.00868 3.14141 0.98632 -1.11030 3.08037 -2.11457 2.07199 -0.02053 -1.15798 0.98007 2.98641 -3.08216 -0.94411 1.06223 1.07769 -3.06744 -1.06110 -3.08771 0.04107 -1.04002 2.08877 1.11382 -2.04058 0.01225 -3.11145 -2.20982 0.94966 1.95685 -1.16686 -1.02588 1.09093 -3.11603 3.13980 -1.02657 1.04965 1.08896 -3.07741 -1.00119 3.13961 -0.01873 -0.01966 3.10518 3.14125 0.03445 0.01695 -3.08985 0.00727 -3.13985 -3.11771 0.01835 -0.00183 -3.13374 3.10524 -0.02667 -3.13951 0.00830 0.00765 -3.12773 3.13646 -0.01097 -0.01458 3.12117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007297 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067093e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 11 11 11 12 12 13 13 14 14 14 15 15 16 16 8 10 17 31 6 10 20 8 10 14 7 8 9 11 18 19 12 13 21 22 23 15 24 16 25 26 27 28 17 29 17 30 1.2557 1.2547 1.4049 0.9894 1.4752 1.3861 1.0175 1.3954 1.4378 1.4642 1.5626 1.5637 1.5417 1.5417 1.1071 1.1048 1.4141 1.4214 1.1042 1.1068 1.1044 1.4126 1.0947 1.4063 1.0947 1.1031 1.1033 1.1017 1.4142 1.0979 1.4147 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 11 11 18 1 1 5 6 6 12 2 2 4 7 7 7 21 21 22 9 9 15 9 9 16 5 5 5 26 26 27 12 12 17 13 13 17 3 3 15 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 31 10 20 20 10 14 14 7 8 9 8 9 9 11 18 19 18 19 19 5 6 6 12 13 13 4 5 5 21 22 23 22 23 23 15 24 24 16 25 25 26 27 28 27 28 28 17 29 29 17 30 30 15 16 16 110.998 114.2163 124.2435 121.2564 112.1151 124.985 122.8646 111.4985 100.7184 112.9711 108.8935 112.4803 109.5753 113.6439 108.0096 107.8074 110.1285 110.2743 106.7053 126.3792 126.513 107.1032 121.8196 119.6892 118.4835 128.7602 125.4623 105.7753 111.3603 111.9094 110.1815 108.2268 107.9503 107.0314 121.0258 119.9162 119.0511 121.078 119.8462 119.0463 110.385 110.5245 107.6115 108.5722 109.9455 109.7987 119.6126 119.8877 120.499 119.6727 121.3602 118.9648 123.0811 116.8015 120.1164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 10 10 10 20 20 20 6 6 20 20 10 10 14 14 8 8 14 14 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 13 13 6 6 12 12 9 9 24 24 9 9 25 25 12 12 29 29 13 13 30 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 17 17 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 7 8 9 7 8 9 2 5 2 5 1 6 1 6 2 4 2 4 26 27 28 26 27 28 11 18 19 11 18 19 11 18 19 1 5 1 5 1 5 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 15 24 15 24 16 25 16 25 17 29 17 29 17 30 17 30 3 16 3 16 3 15 3 -0.7206 178.9346 -116.5726 -1.1838 115.5982 57.3563 172.7451 -70.4728 179.0944 -0.3828 4.9644 -174.5127 176.4374 -2.8178 -1.4458 179.2991 -177.4287 2.0707 0.5065 180.0059 56.237 -63.8904 176.2219 -121.4281 118.4445 -1.4431 -66.3562 56.1469 171.1011 -176.6039 -54.1007 60.8535 61.7364 -175.7605 -60.8063 -176.9141 2.3398 -59.591 119.6628 63.8195 -116.9266 0.6786 -178.2935 -126.6352 54.3927 112.0937 -66.8784 -58.7816 62.503 -178.5385 179.8914 -58.824 60.1345 62.3908 -176.3246 -57.3661 179.8924 -1.067 -1.1235 177.917 179.9754 1.9696 0.9691 -177.0367 0.415 -179.9012 -178.6337 1.0501 -0.1048 -179.5498 177.9167 -1.5283 -179.8806 0.4751 0.4375 -179.2067 179.7067 -0.6273 -0.835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:11,14,7,12,13,15,16,9,17,8,10,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s9;s9;s5;s12;s13;s3s15s16;s7;s7;s4;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.604414 0.000000 6.495639 8.143404 0.000000 3.475309 2.331655 6.346267 0.000000 2.333019 2.338990 7.287255 2.229071 0.000000 2.443975 3.555709 5.673857 1.453994 2.372294 0.000000 3.048344 4.437819 6.503653 2.433064 3.340182 1.534145 0.000000 1.225062 3.463889 6.404693 2.285860 1.379354 1.536598 2.474880 0.000000 3.061086 4.551997 4.151667 2.455967 3.470423 1.522190 2.598304 2.532273 0.000000 3.462389 1.224250 7.277912 1.396274 1.380739 2.382433 3.361988 2.279028 3.470240 0.000000 4.501352 5.078239 6.501100 2.975750 4.559425 2.524915 1.518613 3.842619 3.112158 4.188852 0.000000 4.008156 4.494889 3.658329 2.787846 3.908618 2.528165 3.812241 3.359080 1.395354 3.651879 4.111507 0.000000 3.437144 5.888195 3.658803 3.729026 4.551886 2.527390 3.003492 3.358542 1.395189 4.755195 3.393915 2.415941 0.000000 2.944979 2.953819 8.353912 3.630637 1.449138 3.778100 4.632723 2.501916 4.779718 2.502080 5.931555 5.125275 5.771663 0.000000 5.019580 5.798914 2.386392 4.169010 5.213120 3.812103 4.957647 4.584120 2.416795 5.019004 5.094330 1.394908 2.789741 6.335963 0.000000 4.576622 6.934969 2.387163 4.849064 5.711327 3.811523 4.366345 4.583749 2.416635 5.870753 4.534814 2.789691 1.394845 6.869421 2.415967 0.000000 5.257023 6.897269 1.361061 5.025071 5.987289 4.312796 5.181137 5.087028 2.790606 5.979565 5.270888 2.415986 2.416008 7.113699 1.394845 1.394897 0.000000 3.261627 4.168581 7.554007 2.648406 3.180543 2.173959 1.098909 2.645773 3.528230 3.219386 2.133364 4.642591 4.055302 4.313048 5.886053 5.434730 6.215864 0.000000 2.879470 5.358082 6.473172 3.393932 3.891173 2.190833 1.096123 2.766232 2.904374 4.217628 2.150786 4.270286 2.826284 5.041935 5.251785 4.163284 5.208654 1.745215 0.000000 4.440236 2.660455 6.386917 1.015624 3.198221 2.189447 2.885441 3.278483 2.851574 2.124295 2.896278 2.945378 4.082747 4.549907 4.213341 5.073912 5.127079 3.151914 3.919298 0.000000 4.811958 5.675720 5.625039 3.415831 5.104360 2.814974 2.186417 4.247157 2.822942 4.750718 1.093399 3.738456 2.831569 6.517381 4.475615 3.751141 4.480922 3.069108 2.545270 3.249719 0.000000 5.035637 4.562414 6.892220 2.687691 4.569999 2.810046 2.178573 4.158686 3.493363 3.884856 1.094172 4.200645 4.090060 5.948402 5.254283 5.166098 5.668254 2.491229 3.074372 2.297563 1.773462 0.000000 5.141118 5.899506 7.324893 3.950742 5.347743 3.470489 2.148581 4.617817 4.109755 5.052240 1.095449 5.177783 4.174926 6.639164 6.104327 5.280261 6.148064 2.447416 2.449855 3.876339 1.760861 1.760472 0.000000 4.312535 3.714038 4.512585 2.465950 3.601525 2.767604 4.162950 3.454490 2.178730 3.091043 4.478435 1.085874 3.415213 4.751166 2.128349 3.874823 3.383410 4.804891 4.812189 2.542358 4.294381 4.324658 5.573111 0.000000 3.303728 6.300229 4.516558 4.128602 4.761827 2.759344 2.719385 3.445941 2.173875 5.113064 3.218645 3.411993 1.085032 5.927619 3.874201 2.131815 3.385400 3.723357 2.173773 4.557719 2.780557 4.126055 3.767300 4.335574 0.000000 2.709176 3.908748 8.747121 4.276927 2.090403 4.120282 4.726161 2.679535 5.160201 3.329362 6.146925 5.723222 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-0.00148 -0.03687 0.02401 -0.04000 0.00621 -0.00181 -0.01726 -0.06018 0.00115 0.00748 -0.00522 -0.00974 -0.00012 -0.00191 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 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 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 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 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 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 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 1.13246 0.85920 0.97362 0.83957 1.20564 1.11575 1.07881 0.40033 0.38557 0.20303 1.13244 0.85926 0.97150 0.82902 1.12516 1.09907 1.18660 0.32876 0.35828 0.33504 1.13224 0.85949 0.94743 0.88141 1.10191 1.14153 1.24179 0.32941 0.33139 0.44055 1.15906 0.83115 0.80869 0.76507 1.03927 1.12547 0.97566 0.24560 0.36969 0.16543 1.15910 0.83103 0.82916 0.65158 1.04512 1.10020 0.98969 0.17254 0.30382 0.06027 1.17430 0.81373 0.73074 0.57706 0.89237 0.90652 0.79864 -0.01871 0.04544 -0.06254 1.17425 0.81414 0.72580 0.62538 0.92772 0.84089 0.91423 0.20050 0.07255 0.14165 1.17445 0.81388 0.78770 0.24497 0.82940 0.78934 0.90333 0.09819 0.11885 0.09591 1.17429 0.81385 0.74809 0.41248 0.88121 0.88575 0.85973 -0.17975 -0.10220 0.02963 1.17438 0.81434 0.79059 0.09060 0.85196 0.82330 0.86910 0.13850 0.13542 0.16154 1.17418 0.81432 0.72398 0.68345 0.92799 0.91564 0.89063 0.21303 0.21608 0.15786 1.17434 0.81397 0.75043 0.54365 0.92998 0.87266 0.83466 0.11501 0.14048 0.22447 1.17434 0.81397 0.75218 0.54561 0.91955 0.88682 0.83034 0.03659 0.21613 0.19393 1.17418 0.81441 0.73680 0.69088 0.87833 0.91359 0.92865 0.15636 0.16575 0.15698 1.17427 0.81408 0.74356 0.53637 0.92241 0.88617 0.85253 0.10435 0.20043 0.20469 1.17429 0.81408 0.74772 0.53630 0.93750 0.87012 0.84456 0.12796 0.12979 0.20215 1.17439 0.81400 0.77961 0.27245 0.78782 0.90359 0.87407 0.00338 -0.00333 0.07653 0.51587 0.25252 0.51671 0.24903 0.48892 0.18764 0.51465 0.23844 0.51654 0.27417 0.51418 0.25528 0.51812 0.21766 0.52019 0.23324 0.51008 0.23331 0.51374 0.23828 0.50886 0.23094 0.51887 0.25770 0.51495 0.23058 0.49336 0.15074 -1.3252 0.2949 1.4255 1.9686 -103.0373 -89.3543 -107.3666 8.4881 -13.0755 0.3098 -3.1179 10.5651 -7.4472 8.4881 -13.0755 0.3098 1.0042 -16.4062 16.6458 -24.1682 -28.5644 -25.5409 -24.1673 0.4337 -4.9163 39.1879 -3705.5535 -1037.3518 -796.5225 153.3794 -258.6878 62.7489 -27.7103 12.2646 1.6526 -665.3323 -752.3945 -302.1623 -19.3774 -42.2012 20.8960 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 0 220.13999999999993 AuxInfo=1/0/N:11,14,7,12,13,15,16,9,17,8,10,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s9;s9;s5;s12;s13;s3s15s16;s7;s7;s4;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705624 0.000000 6.585602 8.340706 0.000000 3.567035 2.381823 6.537317 0.000000 2.366918 2.394745 7.315983 2.252121 0.000000 2.521579 3.620697 5.784783 1.475168 2.382372 0.000000 3.102915 4.614819 6.522064 2.511432 3.473706 1.562582 0.000000 1.255657 3.549219 6.464405 2.340786 1.395400 1.563695 2.543463 0.000000 3.135123 4.624253 4.243877 2.515592 3.441898 1.541725 2.580866 2.537224 0.000000 3.560113 1.254707 7.403531 1.386074 1.437795 2.403063 3.493034 2.350535 3.487333 0.000000 4.587119 5.329663 6.526679 3.119334 4.733744 2.598249 1.541725 3.946658 3.129485 4.369600 0.000000 4.333114 4.692467 3.751603 2.867324 4.102505 2.583693 3.731059 3.584546 1.414082 3.797672 3.907925 0.000000 3.194768 5.907463 3.696071 3.831834 4.343245 2.562857 3.101186 3.152411 1.421436 4.713692 3.677150 2.436657 0.000000 2.985780 2.967605 8.355427 3.657944 1.464206 3.810537 4.797583 2.536527 4.762791 2.548722 6.134325 5.371538 5.506878 0.000000 5.303687 5.995412 2.478455 4.279154 5.361373 3.884005 4.896907 4.766922 2.460553 5.155202 4.926086 1.412624 2.820444 6.526523 0.000000 4.411239 6.988076 2.401540 4.976970 5.543249 3.865786 4.429135 4.443645 2.462054 5.861872 4.741955 2.822073 1.406253 6.633073 2.451309 0.000000 5.334439 7.026163 1.404921 5.155255 5.974650 4.381874 5.175895 5.114877 2.840352 6.045669 5.274988 2.443316 2.438949 7.084008 1.414209 1.414662 0.000000 3.268921 4.371525 7.587060 2.713455 3.347855 2.176506 1.107143 2.699000 3.514485 3.377141 2.185742 4.613174 4.101797 4.520153 5.869493 5.469876 6.223515 0.000000 2.841620 5.488766 6.363109 3.435384 3.953698 2.172137 1.104814 2.751726 2.806051 4.300349 2.185859 4.137555 2.787468 5.144803 5.115063 4.090103 5.091585 1.774707 0.000000 4.531964 2.702899 6.727589 1.017476 3.221720 2.213725 2.892792 3.331759 2.990569 2.102373 2.984001 3.038279 4.344980 4.572837 4.386623 5.377025 5.391789 3.114010 3.924618 0.000000 4.880184 5.859515 5.601064 3.519196 5.202793 2.861537 2.199132 4.307691 2.802393 4.862009 1.104168 3.413945 3.176333 6.638523 4.189860 3.996908 4.434726 3.111448 2.560740 3.352971 0.000000 5.158931 4.859610 7.006669 2.860459 4.785513 2.899935 2.208003 4.299086 3.557307 4.101043 1.106774 4.033412 4.410499 6.189771 5.138393 5.439033 5.746138 2.546640 3.117134 2.401043 1.791259 0.000000 5.206401 6.199707 7.292746 4.111025 5.557731 3.548209 2.184387 4.726426 4.117694 5.272715 1.104430 4.966521 4.436733 6.888920 5.902820 5.460049 6.111865 2.527691 2.511106 3.968514 1.786230 1.777852 0.000000 4.774274 3.987843 4.639351 2.479938 3.963243 2.796403 4.018470 3.804024 2.177603 3.314671 4.119612 1.094668 3.433523 5.214566 2.166932 3.916455 3.430050 4.731361 4.658849 2.445025 3.802629 3.950745 5.217895 0.000000 2.727488 6.227445 4.561458 4.200030 4.386519 2.757808 2.912505 3.035462 2.183482 4.981822 3.728350 3.431664 1.094682 5.448207 3.914560 2.161176 3.425942 3.799422 2.245672 4.813665 3.424994 4.619178 4.291258 4.343841 0.000000 2.972956 3.733057 9.010745 4.266551 2.117979 4.229622 4.911695 2.841969 5.316179 3.277154 6.338696 6.124922 5.902498 1.103069 7.297051 7.104062 7.728651 4.465343 5.130394 5.186078 6.944265 6.482126 6.950264 6.060325 5.640884 0.000000 3.082101 3.708732 8.034542 4.259901 2.119892 4.243040 5.380530 2.891928 4.883706 3.261651 6.736434 5.412178 5.476866 1.103296 6.395965 6.445348 6.859790 5.275819 5.596687 5.203580 7.099053 6.876544 7.540366 5.356813 5.458986 1.791441 0.000000 4.031912 2.494766 9.019370 3.910704 2.081802 4.430347 5.435202 3.399002 5.424394 2.582746 6.640849 5.839548 6.336247 1.101740 7.026781 7.441272 7.748294 5.076604 5.940086 4.681212 7.191343 6.519779 7.416754 5.482022 6.378939 1.805472 1.804036 0.000000 6.273127 6.368338 2.748008 4.896361 6.067023 4.761116 5.818516 5.651910 3.451040 5.700397 5.723351 2.178643 3.918292 7.180698 1.097884 3.449093 2.186626 6.751474 6.133325 4.862426 4.978319 5.779961 6.712950 2.491327 5.012308 8.037435 7.024544 7.559285 0.000000 4.909419 7.973701 2.594932 5.963454 6.361862 4.747181 5.126972 5.176265 3.459525 6.815619 5.455484 3.915630 2.185133 7.362829 3.434593 1.093771 2.167083 6.145231 4.587291 6.397550 4.700530 6.262785 6.028180 5.009837 2.507186 7.737824 7.112474 8.243481 4.342845 0.000000 7.231661 8.478996 0.989376 6.809194 7.698388 6.247928 7.082723 6.984666 4.720328 7.649409 7.000721 3.945344 4.421162 8.732467 2.544845 3.244524 1.987168 8.132705 7.048831 6.907134 6.068634 7.349523 7.819900 4.661231 5.370960 9.473228 8.405267 9.302582 2.392142 3.567442 0.000000 0.7704634 0.2905287 0.2820481 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= 194 195 195 196 196 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7814 LenP2D= 26112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.458903830328 -799.289083515073 0.169820315255 -799.738368694835 -0.449285179762 -799.833276777939 -0.094908083104 -799.858659362120 -0.025382584182 -799.866476212557 -0.007816850437 -799.867019792946 -0.000543580388 -799.867047039751 -0.000027246805 -799.867054956052 -0.000007916301 -799.867091936240 -0.000036980188 -799.867091944473 -0.000000008233 -799.867092289422 -0.000000344949 -799.867092372849 -0.000000083427 -799.867092404693 -0.000000031844 -799.867092406070 -0.000000001377 -799.867092406168 -0.000000000098 -799.867092406194 -0.000000000025 -799.867092406239 -0.000000000045 -799.867092406 18 7.972270055802e+02 -4.330084109969e+03 1.501671126384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21391856e-01 1.16026389e-01 5.60849953e-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 8 8 8 7 7 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 -0.003852793 0.002646815 -0.045441170 0.034955680 -0.023751499 0.027560987 -0.029456200 0.004369768 -0.010232761 0.006764419 -0.005512638 0.005914281 0.007316738 0.001056074 -0.019569197 0.008134988 -0.005138942 0.006385534 -0.004773593 0.010346780 -0.002522586 -0.009344803 0.002154150 0.012710904 0.019301706 0.011922475 -0.000500469 -0.030100704 0.021441199 0.020660490 -0.002705871 0.009987518 0.003453561 -0.002793851 -0.009665406 0.004403569 -0.008239071 0.001469969 -0.005349255 -0.001703500 -0.005472682 -0.001901762 0.008033961 -0.005217510 0.005415051 -0.006979093 0.009855400 -0.009554241 0.012411719 0.002219635 0.001647677 0.005962511 -0.004116138 -0.000887126 -0.003263020 -0.001539380 -0.006405134 0.002753883 -0.001164602 0.001381046 -0.006616929 -0.002018786 0.000108343 0.002827556 -0.001839027 0.006459858 0.000836373 0.006666183 0.001022549 0.006735219 0.000360476 0.002174798 0.003680945 0.004247312 -0.002258858 0.000738483 0.003048069 -0.004228462 0.002044351 -0.008341226 -0.004242217 0.003302808 0.000467895 0.004248656 -0.003105267 -0.006543300 0.004057559 -0.005569667 0.000632677 -0.001971513 -0.007296978 -0.012571260 0.007459890 0.045441170 0.010761329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.883948455439 -799.883964973295 -0.000016517856 -799.883964945824 0.000000027471 -799.883964999704 -0.000000053880 -799.883965009674 -0.000000009971 -799.883965011636 -0.000000001962 -799.883965011692 -0.000000000056 -799.883965011719 -0.000000000027 -799.883965011727 -0.000000000008 -799.883965012 9 7.960874024535e+02 -4.291110675295e+03 1.482941100845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.800912 -18.760330 -18.753092 -14.059669 -14.041163 -10.043411 -10.019865 -9.981148 -9.977416 -9.936345 -9.925802 -9.920038 -9.919479 -9.916781 -9.914754 -9.911913 -9.899017 -0.992315 -0.978641 -0.963906 -0.903772 -0.848718 -0.788188 -0.735581 -0.690460 -0.687591 -0.679484 -0.641916 -0.591886 -0.579666 -0.559952 -0.547174 -0.537394 -0.503164 -0.474972 -0.463718 -0.443373 -0.432272 -0.424867 -0.412197 -0.407243 -0.393864 -0.386771 -0.380726 -0.376846 -0.370323 -0.364731 -0.359023 -0.356541 -0.343664 -0.336272 -0.327961 -0.319330 -0.311638 -0.302784 -0.296294 -0.244391 -0.242066 -0.237192 -0.232132 -0.222336 -0.203272 -0.062499 -0.049561 -0.034187 0.004150 0.024665 0.039011 0.075150 0.080675 0.086682 0.094202 0.097855 0.099771 0.113842 0.127631 0.134149 0.141219 0.144162 0.147309 0.153061 0.159544 0.160760 0.166590 0.169733 0.181970 0.189191 0.192348 0.204559 0.207148 0.212572 0.215796 0.237560 0.244021 0.254108 0.257270 0.267415 0.270085 0.285495 0.294178 0.296057 0.307066 0.312910 0.316096 0.326237 0.340098 0.346564 0.353733 0.358960 0.371736 0.375528 0.378125 0.387915 0.396054 0.402548 0.411369 0.412021 0.439152 0.441641 0.454142 0.462269 0.468507 0.484050 0.488896 0.491062 0.509448 0.511275 0.536462 0.540785 0.576953 0.581989 0.593679 0.611922 0.625042 0.642916 0.660317 0.675419 0.694924 0.703540 0.720289 0.728533 0.751934 0.782015 0.798452 0.803649 0.813055 0.843174 0.849773 0.859176 0.879589 0.893591 0.901897 0.921122 0.922252 0.945426 0.967549 0.972992 0.989401 1.010555 1.035202 1.043900 1.054404 1.061245 1.076125 1.100536 1.113439 1.120451 1.125660 1.142047 1.182793 1.211174 1.261300 1.282089 1.346101 1.352812 1.442445 1.489622 1.518717 1.645443 1.718384 1.722115 22.281565 22.385720 22.456340 22.535157 22.546842 22.564626 22.568971 22.631572 22.651451 22.688316 22.702772 22.774503 31.463527 31.526412 41.511069 41.531460 41.555204 29.116899 29.117086 29.117700 22.044204 22.044416 15.958729 15.955549 15.957836 15.957313 15.957515 15.954446 15.954741 15.954738 15.957434 15.954458 15.954358 15.957147 2.203716 2.583154 2.625188 2.300405 1.996985 1.572019 1.606049 1.610475 1.556892 1.606942 1.734286 1.718588 1.564739 1.473746 1.567904 1.623208 1.350024 1.582569 1.452233 1.322205 1.438458 1.478838 1.176760 1.325678 1.251716 1.312550 2.051792 1.770389 1.472218 1.314139 1.614457 1.614113 1.589901 1.555371 1.524067 1.423127 1.258772 1.731095 1.542598 2.272706 1.943684 1.372388 1.953656 2.331700 1.757628 2.144571 1.381104 1.788938 2.292511 1.468328 1.436652 1.533306 1.442163 1.511677 1.644323 1.307590 1.626228 1.315553 1.501930 1.153450 1.526464 1.524642 1.547705 1.478207 1.370480 1.358948 1.190867 1.068719 1.725969 1.355274 1.264766 1.237336 1.554542 1.726392 1.429755 1.833537 1.628282 1.840636 1.638925 1.673701 1.377436 1.708890 1.675672 1.528090 1.564844 1.403925 1.801902 1.638592 1.980288 1.441558 2.141478 1.586316 2.069607 2.284227 2.195473 1.902994 1.986131 2.243031 2.103759 1.774472 1.937136 2.077369 2.013842 2.132331 2.092250 2.099945 2.053136 2.836209 2.743515 2.232945 2.417485 2.147110 2.105230 2.064602 2.011443 3.199063 2.701676 2.230190 2.250704 2.421034 2.581958 2.598177 2.274873 2.313821 2.615747 2.596929 2.638045 2.692215 2.578257 2.885242 2.720082 2.829839 2.810906 2.765655 2.937895 2.865857 2.826324 2.904817 2.823830 2.936469 2.966338 2.925988 2.841459 3.037294 2.770649 2.585181 2.653488 2.699466 2.608997 2.657171 2.701933 2.808009 2.637445 2.686870 2.933303 3.051349 3.020853 2.795675 3.291086 3.718249 3.778303 5.134866 5.045919 5.213066 57.407879 57.396502 57.403502 57.393265 57.402665 57.410853 57.407015 57.398649 57.386592 57.397540 57.399438 57.383408 80.072308 80.075459 105.845590 105.845895 105.841969 7.960874024535D+02 PT4511.300S 2017-08-28T12:26:27.000+02:00 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 O O O N N 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 -0.193975 -0.225135 -0.407151 -0.485102 -0.142522 0.142451 -0.437097 0.143982 0.476910 0.150273 -0.717173 -0.399650 -0.369453 -0.615925 -0.438865 -0.384476 0.317490 0.231616 0.234257 0.323440 0.246904 0.209283 0.230538 0.264215 0.246574 0.256609 0.247979 0.260202 0.223437 0.254468 0.355897 0.00000 -10.04341 -10.01987 -9.98115 -9.97742 -9.93634 -9.92580 -9.92004 -9.91948 -9.91678 -9.91475 -9.91191 -9.89902 -0.99231 -0.97864 -0.96391 -0.90377 -0.84872 -0.78819 -0.73558 -0.69046 -0.68759 -0.67948 -0.64192 -0.59189 -0.57967 -0.55995 -0.54717 -0.53739 -0.50316 -0.47497 -0.46372 -0.44337 -0.43227 -0.42487 -0.41220 -0.40724 -0.39386 -0.38677 -0.38073 -0.37685 -0.37032 -0.36473 -0.35902 -0.35654 -0.34366 -0.33627 -0.32796 -0.31933 -0.31164 -0.30278 -0.29629 -0.24439 -0.24207 -0.23719 -0.23213 -0.22234 -0.20327 -0.06250 -0.04956 -0.03419 0.00415 0.02466 0.03901 0.07515 0.08068 0.08668 0.09420 0.09785 0.09977 0.11384 0.12763 0.13415 0.14122 0.14416 0.14731 0.15306 0.15954 0.16076 0.16659 0.16973 0.18197 0.18919 0.19235 0.20456 0.20715 0.21257 0.21580 0.23756 0.24402 0.25411 0.25727 0.26741 0.27008 0.28550 0.29418 0.29606 0.30707 0.31291 0.31610 0.32624 0.34010 0.34656 0.35373 0.35896 0.37174 0.37553 0.37813 0.38791 0.39605 0.40255 0.41137 0.41202 0.43915 0.44164 0.45414 0.46227 0.46851 0.48405 0.48890 0.49106 0.50945 0.51128 0.53646 0.54078 0.57695 0.58199 0.59368 0.61192 0.62504 0.64292 0.66032 0.67542 0.69492 0.70354 0.72029 0.72853 0.75193 0.78202 0.79845 0.80365 0.81305 0.84317 0.84977 0.85918 0.87959 0.89359 0.90190 0.92112 0.92225 0.94543 0.96755 0.97299 0.98940 1.01055 1.03520 1.04390 1.05440 1.06125 1.07613 1.10054 1.11344 1.12045 1.12566 1.14205 1.18279 1.21117 1.26130 1.28209 1.34610 1.35281 1.44244 1.48962 1.51872 1.64544 1.71838 1.72211 22.28156 22.38572 22.45634 22.53516 22.54684 22.56463 22.56897 22.63157 22.65145 22.68832 22.70277 22.77450 31.46353 31.52641 41.51107 41.53146 41.55520 1 2 3 4 5 6 7 8 9 10 11 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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 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 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 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 1.13253 0.85915 0.97577 0.85751 1.18939 1.12634 1.05913 0.40602 0.39572 0.22041 1.13252 0.85919 0.97573 0.84447 1.09020 1.08482 1.20635 0.32317 0.35649 0.36781 1.13231 0.85944 0.94898 0.89889 1.06007 1.20081 1.19290 0.32209 0.41116 0.40336 1.15908 0.83117 0.81123 0.75875 1.04438 1.10714 0.98015 0.25185 0.33978 0.17459 1.15920 0.83101 0.82738 0.69007 1.04320 1.07874 0.96747 0.20406 0.28791 0.09509 1.17438 0.81377 0.72621 0.62183 0.87431 0.89461 0.79185 0.00111 0.05506 -0.04613 1.17431 0.81419 0.72559 0.63713 0.92560 0.82205 0.90659 0.17661 0.06702 0.13621 1.17453 0.81397 0.78539 0.27887 0.80818 0.78400 0.89197 0.10277 0.11906 0.07203 1.17436 0.81390 0.74682 0.43393 0.86433 0.84666 0.88394 -0.15217 0.02770 -0.09090 1.17448 0.81438 0.79156 0.12374 0.83917 0.81484 0.84445 0.12126 0.14073 0.16320 1.17423 0.81435 0.72277 0.69579 0.91916 0.91225 0.87891 0.20854 0.21870 0.15855 1.17438 0.81402 0.75025 0.55779 0.91077 0.82255 0.87962 0.09492 0.17624 0.20905 1.17438 0.81402 0.75235 0.55642 0.90555 0.82850 0.88061 0.03108 0.23030 0.15841 1.17422 0.81443 0.73543 0.69952 0.87565 0.90897 0.91625 0.15845 0.17703 0.14660 1.17432 0.81414 0.74340 0.53847 0.90534 0.85445 0.87552 0.10321 0.23465 0.14361 1.17434 0.81410 0.74871 0.55348 0.92191 0.82799 0.88003 0.11159 0.17366 0.16476 1.17448 0.81404 0.77658 0.32493 0.76168 0.84898 0.91243 0.00215 0.09023 0.01068 0.51246 0.26635 0.51220 0.25736 0.48823 0.18639 0.50889 0.24882 0.51180 0.28953 0.50976 0.25944 0.51496 0.23854 0.51329 0.23250 0.50857 0.24308 0.50886 0.24230 0.50434 0.23294 0.51310 0.26536 0.51089 0.23590 0.48450 0.16036 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 O O O N N 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 -0.221959 -0.240748 -0.430004 -0.458117 -0.184128 0.093000 -0.385303 0.169232 0.451434 0.172197 -0.703248 -0.389608 -0.331625 -0.606545 -0.387117 -0.370555 0.283822 0.221186 0.230440 0.325379 0.242287 0.198671 0.230808 0.246493 0.254211 0.248347 0.248845 0.262721 0.221532 0.253209 0.355140 0.00000 -6.51773129e-01 2.65767259e-01 8.49177870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6566 0.6755 2.1584 2.8035 -103.0497 -93.6407 -103.5450 9.1020 -13.3842 1.9246 -2.9712 6.4378 -3.4666 9.1020 -13.3842 1.9246 -35.9083 -7.8479 25.2054 -19.0783 -26.2893 -11.5156 -26.7522 -4.0903 -2.6903 43.5268 -3680.8731 -1026.9171 -902.0380 196.3612 -318.2967 44.4755 -27.6129 45.0493 -16.9445 -708.0804 -750.1783 -316.7637 -26.4502 -46.2231 17.2389 0 -799.883965 3.662E-9 9.05E-6 -2.2090376,4.7863481,-2.5773105,6.7671032,-9.9508082,1.430873 C01 [X(C12H14N2O3)] -0.6517731 0.2657673 0.8491779 @ -0.000005591 -0.000009100 0.000000893 0.000008832 0.000002931 0.000002820 -0.000012847 -0.000000938 -0.000005320 0.000013586 0.000026186 -0.000008634 0.000000578 -0.000005332 -0.000003983 -0.000006959 -0.000042118 0.000004332 -0.000001777 0.000026765 -0.000003515 -0.000001579 0.000032156 -0.000004222 0.000001823 0.000005851 0.000008304 -0.000017548 -0.000015044 -0.000006473 0.000002269 -0.000004625 -0.000001655 0.000000408 0.000003559 -0.000002464 -0.000003089 -0.000002206 -0.000004502 -0.000001556 -0.000015290 0.000014344 -0.000006285 -0.000001721 0.000001528 0.000001762 0.000002316 -0.000001994 0.000018769 -0.000000053 0.000008694 0.000000191 -0.000004890 -0.000000358 -0.000001144 -0.000002678 -0.000002917 -0.000005472 -0.000008010 0.000001777 -0.000000122 0.000000323 -0.000000666 0.000000870 0.000000691 -0.000001156 -0.000001621 0.000000065 -0.000000806 -0.000000538 -0.000002121 -0.000000072 0.000002126 -0.000000660 -0.000000083 0.000009189 0.000007465 0.000005890 -0.000008315 0.000011891 0.000007640 0.000012157 -0.000004716 -0.000010630 0.000001132 0.000001282 0.000000177 -0.000002054 -0.000001807 0.000001098 0.000002807 -0.000000172 0.000001951 220.13999999999993 AuxInfo=1/0/N:11,14,7,12,13,15,16,9,17,8,10,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s9;s9;s5;s12;s13;s3s15s16;s7;s7;s4;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000119507 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:11,14,7,12,13,15,16,9,17,8,10,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s9;s9;s5;s12;s13;s3s15s16;s7;s7;s4;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17648.inp" -scrdir="/scratch/" chk=000119507-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 000119507 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 2 2 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 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| 0.000225 0.000057 0.054484 0.020362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.375937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.1982204041 198 464 198 62 62 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 31 31 31 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 0 220.13999999999993 AuxInfo=1/0/N:11,14,7,12,13,15,16,9,17,8,10,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s9;s9;s5;s12;s13;s3s15s16;s7;s7;s4;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705624 0.000000 6.585603 8.340705 0.000000 3.567035 2.381823 6.537317 0.000000 2.366918 2.394745 7.315984 2.252121 0.000000 2.521579 3.620697 5.784782 1.475168 2.382372 0.000000 3.102915 4.614818 6.522064 2.511432 3.473706 1.562582 0.000000 1.255657 3.549219 6.464405 2.340786 1.395401 1.563695 2.543463 0.000000 3.135124 4.624253 4.243876 2.515592 3.441899 1.541725 2.580866 2.537224 0.000000 3.560113 1.254707 7.403531 1.386074 1.437796 2.403063 3.493034 2.350535 3.487333 0.000000 4.587119 5.329662 6.526679 3.119333 4.733744 2.598248 1.541725 3.946658 3.129484 4.369599 0.000000 4.333114 4.692467 3.751603 2.867323 4.102505 2.583693 3.731059 3.584546 1.414081 3.797671 3.907924 0.000000 3.194769 5.907462 3.696071 3.831834 4.343245 2.562857 3.101186 3.152410 1.421436 4.713692 3.677150 2.436656 0.000000 2.985780 2.967604 8.355427 3.657944 1.464206 3.810537 4.797583 2.536527 4.762792 2.548722 6.134324 5.371538 5.506877 0.000000 5.303687 5.995412 2.478455 4.279154 5.361373 3.884005 4.896907 4.766922 2.460553 5.155202 4.926086 1.412625 2.820444 6.526523 0.000000 4.411239 6.988075 2.401540 4.976969 5.543249 3.865785 4.429135 4.443645 2.462054 5.861872 4.741955 2.822073 1.406252 6.633073 2.451310 0.000000 5.334439 7.026162 1.404922 5.155255 5.974650 4.381873 5.175895 5.114877 2.840351 6.045669 5.274988 2.443316 2.438948 7.084008 1.414208 1.414662 0.000000 3.268921 4.371523 7.587060 2.713454 3.347854 2.176506 1.107143 2.699000 3.514485 3.377140 2.185742 4.613174 4.101798 4.520152 5.869493 5.469877 6.223515 0.000000 2.841620 5.488766 6.363109 3.435383 3.953698 2.172137 1.104814 2.751726 2.806052 4.300349 2.185859 4.137554 2.787468 5.144803 5.115063 4.090102 5.091585 1.774709 0.000000 4.531965 2.702898 6.727590 1.017476 3.221720 2.213725 2.892792 3.331759 2.990569 2.102373 2.984000 3.038279 4.344980 4.572836 4.386624 5.377025 5.391789 3.114010 3.924619 0.000000 4.880184 5.859514 5.601063 3.519196 5.202794 2.861537 2.199133 4.307691 2.802392 4.862009 1.104168 3.413944 3.176333 6.638523 4.189860 3.996908 4.434725 3.111448 2.560741 3.352971 0.000000 5.158932 4.859609 7.006669 2.860459 4.785513 2.899935 2.208003 4.299086 3.557307 4.101043 1.106774 4.033412 4.410499 6.189770 5.138393 5.439033 5.746137 2.546641 3.117135 2.401043 1.791259 0.000000 5.206401 6.199706 7.292746 4.111024 5.557730 3.548208 2.184386 4.726426 4.117694 5.272714 1.104430 4.966520 4.436733 6.888920 5.902820 5.460049 6.111864 2.527692 2.511106 3.968513 1.786230 1.777852 0.000000 4.774274 3.987842 4.639351 2.479938 3.963244 2.796404 4.018471 3.804024 2.177603 3.314671 4.119612 1.094668 3.433523 5.214566 2.166932 3.916456 3.430049 4.731361 4.658849 2.445025 3.802629 3.950745 5.217895 0.000000 2.727488 6.227444 4.561459 4.200029 4.386518 2.757807 2.912505 3.035461 2.183482 4.981822 3.728350 3.431664 1.094683 5.448207 3.914560 2.161176 3.425942 3.799422 2.245671 4.813665 3.424994 4.619178 4.291258 4.343842 0.000000 2.972957 3.733056 9.010746 4.266551 2.117979 4.229622 4.911696 2.841970 5.316180 3.277154 6.338696 6.124922 5.902498 1.103069 7.297052 7.104062 7.728651 4.465343 5.130394 5.186078 6.944265 6.482127 6.950264 6.060325 5.640884 0.000000 3.082101 3.708732 8.034542 4.259901 2.119892 4.243040 5.380530 2.891928 4.883707 3.261652 6.736433 5.412178 5.476865 1.103297 6.395965 6.445348 6.859789 5.275819 5.596687 5.203580 7.099053 6.876544 7.540366 5.356813 5.458986 1.791441 0.000000 4.031912 2.494766 9.019370 3.910705 2.081802 4.430348 5.435203 3.399002 5.424395 2.582746 6.640849 5.839549 6.336247 1.101740 7.026781 7.441272 7.748293 5.076604 5.940086 4.681212 7.191344 6.519779 7.416754 5.482022 6.378939 1.805471 1.804035 0.000000 6.273128 6.368338 2.748008 4.896361 6.067024 4.761117 5.818516 5.651911 3.451040 5.700397 5.723351 2.178643 3.918292 7.180699 1.097884 3.449093 2.186626 6.751474 6.133325 4.862426 4.978319 5.779961 6.712950 2.491328 5.012308 8.037435 7.024544 7.559286 0.000000 4.909419 7.973701 2.594931 5.963453 6.361862 4.747180 5.126973 5.176265 3.459525 6.815619 5.455485 3.915629 2.185133 7.362829 3.434592 1.093770 2.167082 6.145232 4.587291 6.397550 4.700531 6.262786 6.028180 5.009837 2.507187 7.737824 7.112474 8.243481 4.342845 0.000000 7.231661 8.478996 0.989375 6.809194 7.698388 6.247928 7.082722 6.984666 4.720327 7.649409 7.000720 3.945344 4.421161 8.732467 2.544845 3.244524 1.987168 8.132705 7.048831 6.907134 6.068633 7.349523 7.819899 4.661231 5.370960 9.473228 8.405267 9.302582 2.392142 3.567441 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:11,14,7,12,13,15,16,9,17,8,10,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s9;s9;s5;s12;s13;s3s15s16;s7;s7;s4;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7704635 0.2905287 0.2820481 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= 8515 NPrTT= 43764 LenC2= 7814 LenP2D= 26112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.482713984134 -799.206297542805 0.276416441330 -799.738710126872 -0.532412584068 -799.859671085744 -0.120960958871 -799.874689871293 -0.015018785549 -799.883227029378 -0.008537158086 -799.883849911370 -0.000622881992 -799.883885537456 -0.000035626086 -799.883895234787 -0.000009697331 -799.883938924186 -0.000043689399 -799.883938319522 0.000000604664 -799.883939278836 -0.000000959313 -799.883939300831 -0.000000021995 -799.883939344683 -0.000000043852 -799.883939346488 -0.000000001805 -799.883939346620 -0.000000000132 -799.883939346621 0.000000000000 -799.883939346625 -0.000000000005 -799.883939347 18 7.960875307844e+02 -4.291110931806e+03 1.482941241271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023960. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.18D+02 8.89D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 8.66D+01 1.52D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 3.26D-01 4.42D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 1.65D-04 9.82D-04. 68 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 2.74D-08 2.95D-05. 7 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 3.29D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.14D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.743 -2.026 116.470 6.614 10.399 142.915 326.136 -7.615 183.123 38.043 39.258 314.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1947.500S 2017-08-28T12:34:47.000+02:00 -18.80090 -18.76033 -18.75309 -14.05968 -14.04116 -10.04341 -10.01987 -9.98115 -9.97741 -9.93634 -9.92579 -9.92002 -9.91947 -9.91679 -9.91474 -9.91190 -9.89902 -0.99232 -0.97863 -0.96391 -0.90377 -0.84872 -0.78817 -0.73558 -0.69046 -0.68759 -0.67948 -0.64192 -0.59189 -0.57966 -0.55995 -0.54717 -0.53739 -0.50315 -0.47497 -0.46372 -0.44337 -0.43227 -0.42487 -0.41220 -0.40725 -0.39387 -0.38677 -0.38073 -0.37685 -0.37032 -0.36473 -0.35902 -0.35654 -0.34366 -0.33627 -0.32797 -0.31933 -0.31164 -0.30278 -0.29629 -0.24439 -0.24207 -0.23719 -0.23213 -0.22234 -0.20327 -0.06250 -0.04955 -0.03418 0.00415 0.02467 0.03901 0.07515 0.08069 0.08668 0.09420 0.09786 0.09978 0.11384 0.12762 0.13413 0.14123 0.14417 0.14733 0.15305 0.15956 0.16077 0.16658 0.16971 0.18196 0.18918 0.19236 0.20457 0.20715 0.21259 0.21581 0.23755 0.24401 0.25417 0.25728 0.26747 0.27009 0.28545 0.29416 0.29608 0.30707 0.31292 0.31607 0.32623 0.34010 0.34659 0.35375 0.35898 0.37173 0.37549 0.37813 0.38792 0.39604 0.40256 0.41136 0.41203 0.43919 0.44161 0.45414 0.46228 0.46852 0.48404 0.48889 0.49106 0.50943 0.51128 0.53646 0.54075 0.57696 0.58196 0.59364 0.61192 0.62504 0.64289 0.66034 0.67542 0.69493 0.70355 0.72030 0.72856 0.75194 0.78203 0.79844 0.80366 0.81304 0.84320 0.84977 0.85920 0.87960 0.89359 0.90190 0.92110 0.92227 0.94542 0.96753 0.97300 0.98941 1.01056 1.03524 1.04392 1.05441 1.06125 1.07612 1.10053 1.11343 1.12046 1.12566 1.14205 1.18279 1.21117 1.26131 1.28209 1.34615 1.35279 1.44245 1.48961 1.51871 1.64547 1.71840 1.72214 22.28157 22.38572 22.45634 22.53516 22.54685 22.56462 22.56898 22.63157 22.65145 22.68832 22.70278 22.77451 31.46352 31.52641 41.51108 41.53146 41.55520 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 O O O N N 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 -0.221921 -0.240729 -0.430022 -0.458083 -0.184111 0.093206 -0.385544 0.169084 0.451403 0.172205 -0.703228 -0.389505 -0.331669 -0.606589 -0.387033 -0.370643 0.283806 0.221235 0.230504 0.325391 0.242294 0.198693 0.230822 0.246446 0.254177 0.248353 0.248865 0.262729 0.221505 0.253220 0.355138 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 O O O N N C C C C C C C C C C C C -0.221921 -0.240729 -0.074884 -0.132691 -0.184111 0.093206 0.066196 0.169084 0.451403 0.172205 -0.031420 -0.143059 -0.077492 0.153358 -0.165527 -0.117424 0.283806 0.00000 6.68013056e-01 4.74612914e-01 -7.38177170e-01 1.89742646e+02 -2.02602257e+00 1.16469632e+02 6.61376991e+00 1.03989812e+01 1.42914816e+02 -17.2347 -5.3387 -0.0004 -0.0001 0.0006 4.0690 31.1798 44.4535 66.1241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0491 44.3648 66.1236 88.6966 99.6799 108.2691 151.5972 160.2390 186.2223 232.2985 239.9710 260.8077 290.9461 315.8062 320.4408 357.6242 367.2210 381.9748 404.1497 410.3930 476.2178 501.8259 525.8434 572.3708 599.8669 632.9369 665.1601 677.5608 693.8310 718.8581 738.2384 761.8634 804.5184 807.9951 831.2839 849.1283 917.5297 935.0938 959.3441 967.2571 1002.6536 1006.1035 1060.9256 1086.4654 1098.4053 1107.7181 1132.0204 1144.5756 1152.9668 1182.6027 1203.0467 1214.2782 1251.2410 1260.0792 1286.2866 1312.0630 1322.7728 1354.1206 1372.1252 1388.4674 1393.3385 1421.3435 1440.1550 1460.0378 1472.4796 1479.6268 1483.2541 1486.3837 1502.5176 1594.0835 1625.8433 1648.7183 1714.6004 2980.2540 2999.0479 3001.6049 3053.4912 3075.6053 3089.8050 3092.8431 3115.4765 3119.9703 3149.8536 3151.9268 3174.4988 3580.7834 3607.6803 3.6703 5.4643 3.9919 2.3694 1.3616 2.7058 6.7904 4.3226 1.9946 4.3055 1.7138 3.1541 5.8038 3.1441 5.5781 4.4039 1.1545 6.1367 3.8107 2.9693 1.1641 3.0213 3.2789 5.8516 6.9575 6.7754 4.1139 6.6593 5.4711 7.9834 4.4009 1.6207 3.7915 1.3849 1.6172 2.9903 2.4296 1.4179 1.3997 2.3347 2.8509 1.8835 3.1091 2.6766 1.8918 2.1821 1.3100 1.4359 2.4253 1.1244 2.6903 2.9626 2.4571 3.0681 1.5154 1.3697 1.4474 1.9683 3.3682 4.8605 1.2308 3.2964 1.3338 1.0772 1.0427 1.0531 1.0442 1.0669 2.6491 6.4871 6.4541 11.3399 9.6534 1.0372 1.0621 1.0329 1.0985 1.0990 1.1006 1.1023 1.0891 1.1018 1.0894 1.0934 1.0966 1.0660 1.0797 0.0021 0.0063 0.0103 0.0110 0.0080 0.0187 0.0919 0.0654 0.0408 0.1369 0.0581 0.1264 0.2895 0.1847 0.3375 0.3318 0.0917 0.5275 0.3667 0.2946 0.1555 0.4483 0.5342 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