Gaussian 09 GINC-KIMIK2033 CBGUSER 000235424 EM64L-G09RevD.01 17-Dec-2017 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 230.1579999999999 0 1 AuxInfo=1/0/N:10,18,16,17,14,15,6,7,8,9,12,13,11,5,3,4,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.1/rA:37O1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4s5;s5;s2s12;s12;s13;s14;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14237.inp" -scrdir="/scratch/" chk=000235424.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235424 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 14 14 15 15 16 16 17 18 18 18 11 13 18 6 7 10 8 9 11 11 12 30 8 19 20 9 21 22 23 24 25 26 27 28 29 13 14 15 16 31 17 32 17 33 34 35 36 37 1.2227 1.3871 1.4469 1.501 1.5013 1.4932 1.4908 1.496 1.4379 1.4122 1.4272 1.0279 1.5428 1.1111 1.1113 1.5417 1.1115 1.1121 1.1172 1.1094 1.1148 1.1131 1.1 1.1024 1.1019 1.4315 1.3969 1.3903 1.4027 1.0979 1.4042 1.0853 1.3914 1.089 1.0884 1.0941 1.0941 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 6 6 7 8 8 9 11 11 12 3 3 3 8 8 19 3 3 3 9 9 21 4 4 4 6 6 23 4 4 4 7 7 25 3 3 3 27 27 28 1 1 4 5 5 13 2 2 12 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 35 35 36 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 10 10 9 11 11 12 30 30 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 4 5 5 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 16 34 34 35 36 37 36 37 37 117.4524 110.4924 110.2441 110.2626 110.3634 119.9036 113.961 124.4721 119.4374 115.1924 108.7946 113.3673 107.937 110.2109 109.4396 107.0035 109.7579 107.8478 113.2922 109.2061 109.7141 106.9038 111.8857 106.8136 110.9477 109.7688 110.6711 106.535 112.1305 109.2902 106.9593 110.0485 110.62 107.6454 115.1016 108.8657 109.0403 108.2797 108.4171 106.8253 121.0885 123.0637 115.6952 117.4296 124.2145 118.343 113.0335 125.568 121.3952 120.142 119.9424 119.9145 118.9687 121.366 119.6651 120.7722 118.9906 120.237 120.3788 119.297 120.3242 110.4003 110.1184 101.8415 111.9143 111.0755 111.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 18 18 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 12 12 30 30 11 11 30 30 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 14 14 5 5 13 13 2 2 12 12 12 12 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 15 35 36 37 8 19 20 8 19 20 9 21 22 9 21 22 27 28 29 27 28 29 6 23 24 6 23 24 7 25 26 7 25 26 1 5 1 5 1 4 1 4 13 14 13 14 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 2 15 2 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -173.1162 7.5382 58.9923 -65.0843 177.0253 59.6395 -63.3566 178.3041 -178.2268 58.7771 -59.5622 -58.6237 -177.4969 64.3917 179.2534 60.3803 -57.7311 -61.3369 176.92 60.7192 60.9323 -60.8107 -177.0116 55.8129 -64.3301 179.9464 -79.6814 160.1756 44.4521 -54.3466 -176.652 67.085 83.9741 -38.3313 -154.5943 150.1617 -34.1946 16.1459 -168.2105 4.6763 -170.872 173.29 -2.2582 174.1001 -7.2332 5.0532 -176.2801 -58.5292 59.8708 177.1827 66.3425 -175.2575 -57.9456 -176.2455 -57.8455 59.4664 55.8878 177.7609 -63.4178 173.9209 -64.2059 54.6154 -69.2135 52.6597 171.481 -0.6996 178.6768 -179.4469 -0.0705 -178.5863 1.792 0.0691 -179.5526 179.3147 -0.5823 0.0202 -179.8768 -0.0193 -179.9305 179.6025 -0.3086 0.0317 -179.9983 179.9305 -0.0995 -0.0327 179.9976 179.8774 -0.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9497 LenP2D= 30569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.61D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00121 0.00458 0.00489 0.00696 0.00828 0.00960 0.01109 0.01329 0.01417 0.01693 0.01813 0.01839 0.01905 0.02057 0.02093 0.02115 0.02136 0.02137 0.02165 0.02559 0.02672 0.04120 0.04475 0.04678 0.05336 0.05411 0.05692 0.06060 0.06201 0.06847 0.07288 0.07738 0.08661 0.08862 0.08905 0.08968 0.09103 0.09975 0.10004 0.10586 0.12731 0.14755 0.15574 0.15927 0.15961 0.16000 0.16001 0.16004 0.16006 0.16024 0.16068 0.16129 0.16254 0.16747 0.17712 0.21509 0.22015 0.22397 0.22875 0.24507 0.24826 0.25074 0.25927 0.26541 0.27152 0.28254 0.29702 0.30639 0.31598 0.31920 0.32012 0.32199 0.32343 0.32395 0.32433 0.32465 0.32543 0.32717 0.32953 0.33436 0.33469 0.33561 0.33634 0.33989 0.34344 0.34438 0.34907 0.34939 0.35264 0.35468 0.37744 0.39367 0.40405 0.40968 0.41678 0.42970 0.44313 0.45846 0.46192 0.47666 0.48158 0.51703 0.52578 0.80709 RFO step: Lambda=-4.46671238D-08. 1 2 3 0.00692898 0.00003360 0.00000000 0.00001215 0.00000253 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.40633 2.67779 2.76250 2.79612 2.80565 2.78853 2.78680 2.79226 2.65134 2.64769 2.67373 1.93068 2.92118 2.11959 2.09100 2.90742 2.08968 2.11650 2.09683 2.08332 2.08121 2.09619 2.11534 2.08747 2.08814 2.70508 2.67440 2.65860 2.67347 2.06211 2.67768 2.06782 2.66519 2.06981 2.06945 2.09191 2.09211 2.07916 2.05289 1.93118 1.96096 1.96498 1.98238 2.23216 2.06837 2.22010 2.09376 1.96917 1.93073 1.95085 1.89832 1.89608 1.90280 1.88398 1.92345 1.89613 1.94751 1.90648 1.90425 1.88526 1.92597 1.91386 1.95003 1.89828 1.88519 1.88934 1.93063 1.87795 1.90682 1.94026 1.90161 1.90618 1.97847 1.91183 1.91562 1.88475 1.88586 1.88480 2.12089 2.14711 2.01517 2.01605 2.19463 2.07251 1.98579 2.18065 2.11675 2.09177 2.06690 2.12450 2.08292 2.10730 2.09296 2.11096 2.07773 2.09449 2.09146 2.08746 2.10427 1.93904 1.93887 1.84127 1.91303 1.91523 1.91525 -3.13296 0.00944 1.06061 -1.07389 3.13499 1.02409 -1.09126 3.11349 -3.04636 1.12148 -0.95696 -1.02765 -3.11581 1.09079 3.04504 0.95687 -1.11971 -1.09429 3.08267 1.01609 1.10019 -1.00605 -3.07262 0.93338 -1.15731 3.03108 -2.23415 1.95834 -0.13645 -0.94344 -3.06590 1.14979 2.22144 0.09899 -1.96851 3.05782 -0.08906 -0.11082 3.02548 -0.08445 3.06253 3.03714 -0.09907 -3.12350 0.01568 0.03689 -3.10711 -0.96076 1.13930 -3.09702 1.18670 -2.99642 -0.94956 -3.04747 -0.94741 1.09945 0.97076 3.05605 -1.12560 3.05264 -1.14525 0.95628 -1.17324 0.91205 3.01358 -0.00283 3.13799 3.14099 -0.00137 -3.13612 0.00967 0.00299 -3.13441 3.14017 0.00010 -0.00056 -3.14063 -0.00274 3.14142 3.13451 -0.00451 0.00087 3.14131 3.14095 -0.00179 0.00078 -3.13966 3.13978 -0.00065 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 -0.00001 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 0.00001 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 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00141 0.00159 0.00154 0.00165 0.00160 -0.00016 -0.00034 -0.00022 -0.00039 -0.00020 -0.00032 -0.00046 -0.00017 -0.00029 -0.00043 -0.00010 -0.00022 -0.00036 0.00012 0.00013 0.00008 0.00013 0.00013 0.00008 0.00013 0.00014 0.00009 -0.00010 -0.00002 0.00006 0.00014 -0.00004 -0.00011 -0.00022 -0.00029 0.00018 0.00002 0.00009 -0.00007 0.00006 0.00006 0.00014 0.00014 -0.00025 -0.00004 -0.00009 0.00012 0.00017 -0.00004 0.00017 -0.00004 0.00008 0.00003 0.00001 0.00007 0.00005 0.00000 -0.00001 -0.00008 -0.00014 -0.00008 0.00002 -0.00002 0.00007 0.00000 0.00001 0.00025 0.00001 -0.00002 -0.00008 -0.00009 -0.00002 -0.00010 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00055 0.00006 -0.00001 -0.00089 0.00087 0.00016 -0.00006 0.00013 -0.00005 -0.00042 0.00029 -0.00014 0.00000 0.00029 -0.00001 0.00011 -0.00012 0.00011 0.00018 -0.00028 -0.00001 -0.00012 -0.00071 0.00076 -0.00029 0.00083 -0.00048 -0.00035 0.00010 -0.00012 -0.00010 0.00021 0.00026 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00014 -0.00009 0.00023 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00083 -0.00070 0.00050 0.00050 0.00050 -0.00087 -0.00078 -0.00086 -0.00041 -0.00032 -0.00040 0.00105 0.00083 0.00085 0.00055 0.00033 0.00034 -0.00033 -0.00034 -0.00032 0.00045 0.00044 0.00046 0.00250 0.00339 0.00398 0.01003 0.01092 0.01150 -0.00192 -0.00165 -0.00195 -0.00868 -0.00842 -0.00872 -0.00151 -0.00173 0.00633 0.00611 0.00125 0.00148 0.00252 0.00274 0.00131 0.00120 0.00012 0.00001 -0.00096 -0.00210 -0.00237 -0.00087 -0.00201 -0.00227 -0.00072 -0.00185 -0.00212 0.00020 0.00003 0.00043 0.00024 0.00007 0.00047 0.00017 0.00001 0.00041 0.00009 -0.00004 0.00019 0.00007 0.00001 -0.00010 -0.00011 -0.00022 -0.00014 -0.00013 0.00000 0.00001 0.00008 0.00001 0.00020 0.00013 -0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00006 0.00002 2.40641 2.67782 2.76251 2.79619 2.80569 2.78853 2.78679 2.79218 2.65120 2.64760 2.67376 1.93066 2.92125 2.11959 2.09101 2.90767 2.08970 2.11648 2.09674 2.08323 2.08120 2.09609 2.11531 2.08748 2.08815 2.70507 2.67441 2.65860 2.67347 2.06210 2.67768 2.06781 2.66518 2.06981 2.06945 2.09191 2.09211 2.07916 2.05287 1.93173 1.96102 1.96497 1.98149 2.23303 2.06853 2.22004 2.09389 1.96913 1.93031 1.95114 1.89818 1.89608 1.90309 1.88397 1.92356 1.89602 1.94762 1.90667 1.90397 1.88525 1.92585 1.91314 1.95079 1.89799 1.88603 1.88886 1.93028 1.87806 1.90670 1.94016 1.90182 1.90644 1.97848 1.91182 1.91562 1.88476 1.88587 1.88480 2.12075 2.14702 2.01540 2.01607 2.19463 2.07249 1.98579 2.18064 2.11676 2.09179 2.06689 2.12450 2.08293 2.10729 2.09297 2.11097 2.07772 2.09449 2.09144 2.08747 2.10428 1.93905 1.93885 1.84125 1.91304 1.91523 1.91526 -3.13379 0.00874 1.06112 -1.07339 3.13549 1.02322 -1.09204 3.11263 -3.04677 1.12116 -0.95735 -1.02659 -3.11498 1.09164 3.04558 0.95719 -1.11937 -1.09461 3.08233 1.01577 1.10063 -1.00561 -3.07217 0.93588 -1.15392 3.03506 -2.22412 1.96926 -0.12494 -0.94536 -3.06755 1.14784 2.21276 0.09057 -1.97723 3.05631 -0.09080 -0.10449 3.03158 -0.08320 3.06400 3.03965 -0.09633 -3.12219 0.01687 0.03702 -3.10710 -0.96172 1.13720 -3.09939 1.18583 -2.99843 -0.95184 -3.04819 -0.94926 1.09733 0.97096 3.05609 -1.12517 3.05288 -1.14518 0.95675 -1.17307 0.91206 3.01399 -0.00274 3.13795 3.14119 -0.00131 -3.13611 0.00957 0.00289 -3.13463 3.14003 -0.00003 -0.00056 -3.14062 -0.00266 3.14143 3.13471 -0.00438 0.00083 3.14132 3.14091 -0.00179 0.00077 -3.13970 3.13984 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.036052 0.006937 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.528980e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 14 14 15 15 16 16 17 18 18 18 11 13 18 6 7 10 8 9 11 11 12 30 8 19 20 9 21 22 23 24 25 26 27 28 29 13 14 15 16 31 17 32 17 33 34 35 36 37 1.2734 1.417 1.4618 1.4796 1.4847 1.4756 1.4747 1.4776 1.403 1.4011 1.4149 1.0217 1.5458 1.1216 1.1065 1.5385 1.1058 1.12 1.1096 1.1024 1.1013 1.1093 1.1194 1.1046 1.105 1.4315 1.4152 1.4069 1.4147 1.0912 1.417 1.0942 1.4104 1.0953 1.0951 1.107 1.1071 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 6 6 7 8 8 9 11 11 12 3 3 3 8 8 19 3 3 3 9 9 21 4 4 4 6 6 23 4 4 4 7 7 25 3 3 3 27 27 28 1 1 4 5 5 13 2 2 12 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 35 35 36 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 10 10 9 11 11 12 30 30 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 4 5 5 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 16 34 34 35 36 37 36 37 37 117.6222 110.6486 112.3547 112.5852 113.5819 127.8934 118.5089 127.2023 119.9638 112.8254 110.6229 111.7754 108.766 108.6375 109.0225 107.944 110.2054 108.6405 111.5843 109.2333 109.1056 108.0173 110.35 109.6559 111.7282 108.7636 108.0135 108.2512 110.6169 107.5989 109.2527 111.1685 108.954 109.2159 113.3581 109.5399 109.7571 107.9881 108.052 107.9912 121.5183 123.0204 115.4606 115.5109 125.743 118.746 113.7774 124.9419 121.2807 119.8497 118.4249 121.725 119.3426 120.7397 119.9177 120.9492 119.0452 120.0054 119.8316 119.6028 120.5656 111.0988 111.0889 105.4968 109.6085 109.7347 109.7356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 18 18 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 12 12 30 30 11 11 30 30 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 14 14 5 5 13 13 2 2 12 12 12 12 31 31 13 13 32 32 14 14 33 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 15 35 36 37 8 19 20 8 19 20 9 21 22 9 21 22 27 28 29 27 28 29 6 23 24 6 23 24 7 25 26 7 25 26 1 5 1 5 1 4 1 4 13 14 13 14 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 2 15 2 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -179.5055 0.5409 60.7687 -61.5296 179.6217 58.676 -62.5244 178.3901 -174.5437 64.256 -54.8296 -58.8797 -178.523 62.4977 174.4677 54.8245 -64.1548 -62.6979 176.6238 58.2176 63.036 -57.6423 -176.0484 53.4785 -66.3091 173.6682 -128.0076 112.2048 -7.8178 -54.0553 -175.6629 65.878 127.2792 5.6716 -112.7875 175.2004 -5.103 -6.3495 173.3471 -4.8386 175.4699 174.0151 -5.6764 -178.9636 0.8982 2.1138 -178.0244 -55.0475 65.2773 -177.4464 67.9929 -171.6823 -54.406 -174.6073 -54.2825 62.9938 55.6202 175.099 -64.4921 174.9035 -65.6178 54.7911 -67.222 52.2567 172.6657 -0.1622 179.7933 179.9657 -0.0788 -179.6863 0.554 0.1715 -179.5882 179.9183 0.0057 -0.032 -179.9446 -0.1571 179.9899 179.5945 -0.2585 0.0497 179.9839 179.963 -0.1027 0.0446 -179.8891 179.8962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:10,18,16,17,14,15,6,7,8,9,12,13,11,5,3,4,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.1/rA:37O1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4s5;s5;s2s12;s12;s13;s14;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.879872 0.000000 4.395082 6.659527 0.000000 2.319030 4.732378 2.923605 0.000000 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13240 0.85929 0.96531 0.84043 1.28692 1.05349 1.08791 0.43271 0.20873 0.39525 1.13224 0.85947 0.93612 0.89566 1.16260 0.97887 1.31813 0.37666 0.16712 0.48528 1.15954 0.83075 0.84277 0.76368 0.99107 0.97286 1.00486 0.16540 0.14645 0.19015 1.15935 0.83089 0.82914 0.74600 0.93306 0.95240 1.14324 0.10353 0.07479 0.38079 1.15908 0.83118 0.81545 0.75774 0.96478 0.99822 1.16499 0.16100 0.17267 0.45772 1.17435 0.81419 0.73318 0.61472 0.83823 0.89783 0.89044 0.11011 0.16782 0.11366 1.17435 0.81419 0.73271 0.62021 0.92594 0.82288 0.87840 0.20770 0.11271 0.09569 1.17433 0.81416 0.73075 0.65668 0.93107 0.81997 0.87780 0.17735 0.11849 0.13587 1.17432 0.81418 0.73031 0.65157 0.81802 0.91132 0.90043 0.09333 0.17604 0.13672 1.17429 0.81430 0.73592 0.68125 0.90191 0.94316 0.83607 0.18388 0.22074 0.13069 1.17443 0.81429 0.78910 0.16419 0.85790 0.86481 0.78941 0.07996 0.04380 0.15925 1.17432 0.81402 0.76139 0.31349 0.81258 0.94571 0.83577 -0.05778 -0.07956 0.19484 1.17436 0.81389 0.77029 0.30300 0.94685 0.76159 0.85676 0.03068 -0.02861 0.19758 1.17432 0.81406 0.75128 0.54026 0.94095 0.91915 0.78013 0.05901 0.10035 0.22644 1.17427 0.81413 0.74691 0.50383 0.90679 0.93615 0.81842 0.09090 0.07285 0.27465 1.17436 0.81412 0.75151 0.52714 0.90818 0.93991 0.78194 -0.00804 0.13467 0.22992 1.17436 0.81413 0.75165 0.52202 0.93209 0.90923 0.78644 0.13622 -0.01225 0.23739 1.17433 0.81427 0.75144 0.68006 0.86817 0.80832 0.97260 0.14636 0.13281 0.18321 0.51223 0.28281 0.51261 0.27471 0.51255 0.27214 0.51159 0.26541 0.50727 0.25778 0.51777 0.29059 0.50285 0.24700 0.51067 0.26390 0.51527 0.28290 0.51375 0.25884 0.51422 0.26154 0.48653 0.18118 0.50222 0.18688 0.51946 0.23928 0.51897 0.25326 0.51959 0.25550 0.51593 0.25438 0.51688 0.25714 0.51494 0.24734 -0.2212 3.9251 -1.9488 4.3878 -92.9103 -100.2207 -110.8575 -8.2376 -0.7527 0.3690 8.4192 1.1088 -9.5280 -8.2376 -0.7527 0.3690 -108.1546 47.4308 -25.9719 -49.1877 8.4063 -34.4071 -5.2079 12.7277 -14.0694 0.0753 -5901.7033 -1237.5912 -603.9034 -137.8586 -33.8941 39.2994 94.3961 -45.2387 89.7486 -1112.8971 -1106.3997 -330.2396 4.0207 -4.7790 5.0079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:10,18,16,17,14,15,6,7,8,9,12,13,11,5,3,4,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.1/rA:37O1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4s5;s5;s2s12;s12;s13;s14;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922088 0.000000 4.908071 6.787174 0.000000 2.336219 4.613965 2.879411 0.000000 2.351386 2.612232 5.047328 2.371011 0.000000 4.655903 5.518257 1.479640 2.479885 4.146039 0.000000 3.944932 6.910252 1.484685 2.480197 4.739372 2.437820 0.000000 3.727992 4.400026 2.487994 1.474709 2.914866 1.545820 2.902404 0.000000 2.785227 6.080073 2.479779 1.477598 3.727800 2.894139 1.538542 2.470131 0.000000 6.187466 7.955837 1.475627 4.289334 6.357679 2.455133 2.462637 3.817144 3.811559 0.000000 1.273375 3.992837 4.213916 1.403029 1.401095 3.682752 3.602099 2.585510 2.476037 5.559739 0.000000 2.952532 2.385942 6.414884 3.728140 1.414879 5.483645 6.017057 4.311382 4.989652 7.683228 2.522334 0.000000 4.359471 1.417025 7.250644 4.751214 2.407396 6.120899 7.083528 4.965378 6.134971 8.468852 3.752784 1.431468 0.000000 2.905014 3.693232 7.210453 4.471970 2.518761 6.463240 6.549867 5.363607 5.479707 8.461204 3.088957 1.415234 2.449607 0.000000 5.372628 2.504167 8.619847 6.086698 3.718479 7.491443 8.388535 6.367887 7.424401 9.815616 4.980154 2.473808 1.406868 2.842844 0.000000 4.274186 4.220586 8.587086 5.869993 3.784298 7.773247 7.944159 6.681808 6.893402 9.810485 4.497401 2.448972 2.807963 1.414741 2.446456 0.000000 5.335205 3.772132 9.216527 6.558436 4.254984 8.226330 8.766707 7.113899 7.750664 10.424962 5.279557 2.844513 2.437379 2.458223 1.416967 1.410356 0.000000 6.381554 1.461850 7.926392 5.975233 4.072402 6.572524 8.206148 5.558541 7.446216 9.010533 5.445182 3.731782 2.462884 4.909392 2.904068 5.134391 4.319896 0.000000 4.597559 5.403835 2.163040 2.789700 4.079584 1.121636 2.744587 2.180787 3.330818 2.783751 3.700590 5.278442 5.903830 6.188883 7.203792 7.437979 7.886016 6.455626 0.000000 5.664251 5.785310 2.113555 3.426237 4.855862 1.106512 3.391676 2.174614 3.884939 2.656661 4.603232 6.163212 6.599409 7.266034 7.965166 8.525315 8.837923 6.646705 1.801992 0.000000 4.641090 7.962489 2.115807 3.427919 5.719800 3.388916 1.105813 3.893602 2.170445 2.663217 4.493781 6.973040 8.096886 7.401787 9.386915 8.796416 9.697200 9.270304 3.752465 4.212993 0.000000 3.833134 6.889321 2.163821 2.789618 4.712913 2.742074 1.120003 3.334122 2.179345 2.787875 3.616408 5.860594 6.948342 6.285588 8.181928 7.627614 8.479468 8.194894 2.571818 3.752288 1.800941 0.000000 4.330819 4.842951 2.771247 2.122919 3.556544 2.173526 3.342717 1.109593 2.781668 4.101249 3.245707 4.932199 5.511684 6.005526 6.911828 7.311251 7.706321 5.901941 3.091295 2.457200 4.145640 4.043670 0.000000 4.007631 3.440868 3.422821 2.143340 2.521707 2.158462 3.881082 1.102448 3.429287 4.605216 2.749665 3.788503 4.178727 5.012326 5.572781 6.219550 6.460402 4.520159 2.443880 2.499647 4.922904 4.116495 1.792429 0.000000 2.254298 6.425159 3.441704 2.092910 3.881743 3.870550 2.191759 3.394257 1.101330 4.641649 2.489542 4.942651 6.234906 5.143397 7.416350 6.526050 7.539346 7.853463 4.109319 4.912503 2.559675 2.479353 3.770942 4.221623 0.000000 3.495971 6.492569 2.756622 2.120057 4.286690 3.324232 2.169383 2.772652 1.109256 4.090193 3.151525 5.570074 6.646104 6.116020 7.953640 7.517643 8.333919 7.804408 4.032019 4.124441 2.459541 3.091151 2.624079 3.793706 1.802093 0.000000 6.281110 8.048973 2.177226 4.606406 6.478151 2.792843 2.802860 4.242867 4.241521 1.119391 5.719262 7.708872 8.489515 8.420292 9.777453 9.718431 10.336716 9.096465 2.655585 3.080957 3.091718 2.664212 4.763500 4.889235 4.930905 4.757437 0.000000 6.629763 8.867512 2.118510 4.878428 7.097965 3.405634 2.696107 4.601056 4.084995 1.104642 6.153094 8.431953 9.313519 9.114686 10.661786 10.490777 11.197947 9.973334 3.794761 3.656836 2.420190 3.132745 4.756646 5.499327 4.802895 4.220839 1.799166 0.000000 6.963272 8.123933 2.121522 4.881595 6.823718 2.696736 3.414429 4.095152 4.595466 1.104994 6.191521 8.164538 8.802461 9.073107 10.163751 10.400432 10.897016 9.045258 3.138209 2.420844 3.661548 3.802175 4.231394 4.758794 5.528317 4.740819 1.800179 1.787534 0.000000 3.254329 2.071701 4.898585 2.545479 1.021671 3.802624 4.897529 2.526506 4.010070 6.179220 2.106364 2.041376 2.453189 3.365535 3.859183 4.488440 4.690306 3.452947 3.831368 4.314038 5.924174 4.973252 3.084404 1.832645 4.412229 4.450074 6.360529 7.001664 6.486896 0.000000 2.193488 4.544877 6.889145 4.192221 2.767623 6.349787 6.036482 5.321761 4.949480 8.130061 2.803597 2.159599 3.433006 1.091220 3.933906 2.194501 3.454690 5.856597 6.097136 7.261189 6.786620 5.752979 5.967434 5.190166 4.431371 5.616771 8.090773 8.678963 8.845260 3.756800 0.000000 6.407235 2.786556 9.341105 6.925012 4.586713 8.124479 9.235586 7.031382 8.314445 10.499956 5.916844 3.467484 2.179540 3.937080 1.094243 3.437397 2.179865 2.594967 7.841133 8.480169 10.261676 9.047337 7.526025 6.139354 8.386387 8.807209 10.463024 11.394219 10.759179 4.539099 5.028147 0.000000 4.713829 5.315304 9.285095 6.582215 4.679758 8.579654 8.507123 7.528668 7.456132 10.489310 5.183128 3.435355 3.903253 2.169284 3.440032 1.095297 2.175728 6.209964 8.218615 9.395547 9.284025 8.140299 8.166186 7.155881 6.946829 8.095961 10.363143 11.106513 11.151393 5.469238 2.520492 4.343525 0.000000 6.354463 4.672442 10.301463 7.650864 5.349654 9.298690 9.839684 8.200619 8.827698 11.493938 6.361525 3.939620 3.428476 3.451297 2.177181 2.181556 1.095107 4.980162 8.928743 9.893116 10.762554 9.522324 8.786360 7.523004 8.580915 9.410683 11.376381 12.272469 11.963068 5.760143 4.364239 2.503696 2.514989 0.000000 6.824110 2.127796 8.714120 6.596800 4.602099 7.418727 8.936492 6.273800 8.038169 9.872474 5.976270 4.097385 2.777317 5.134786 2.885286 5.182910 4.239887 1.106994 7.386112 7.512573 9.969124 8.986410 6.497997 5.297929 8.388745 8.309735 10.022292 10.795811 9.919340 4.074951 6.122323 2.389153 6.214482 4.769765 0.000000 6.846421 2.127752 8.440636 6.570254 4.608254 7.047210 8.698114 6.188586 8.046020 9.432391 5.977457 4.105651 2.782640 5.144763 2.888782 5.191175 4.245379 1.107097 6.764670 7.128817 9.786701 8.555592 6.668556 5.124567 8.409798 8.517942 9.393677 10.432858 9.479057 4.093057 6.135097 2.386555 6.223523 4.773995 1.809327 0.000000 6.807070 2.051099 7.649025 6.016159 4.456218 6.258429 8.121636 5.340272 7.465188 8.663766 5.737707 4.436301 3.344297 5.730030 3.977285 6.112928 5.386709 1.100242 6.233445 6.158096 9.179068 8.193215 5.576129 4.278412 8.013580 7.745453 8.808086 9.647731 8.571768 3.640041 6.595640 3.689254 7.201601 6.076921 1.805130 1.805224 0.000000 0.8582296 0.1946562 0.1648746 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9365 LenP2D= 30057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.20D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.069119713179 -820.010973638473 0.058146074706 -820.295848791092 -0.284875152619 -820.328391790466 -0.032542999375 -820.397488048141 -0.069096257674 -820.401837629049 -0.004349580908 -820.402278637220 -0.000441008171 -820.402338817746 -0.000060180526 -820.402343865263 -0.000005047517 -820.401992282123 0.000351583140 -820.401993491584 -0.000001209462 -820.401993245118 0.000000246466 -820.401993714254 -0.000000469136 -820.401993729185 -0.000000014931 -820.401993731527 -0.000000002342 -820.401993731783 -0.000000000256 -820.401993731797 -0.000000000015 -820.401993731779 0.000000000018 -820.401993732 18 8.167580383337e+02 -4.586602738381e+03 1.612589808282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.70225373e-02 1.54423756e+00 -7.66709893e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001642967 -0.063195479 0.007229203 0.009011198 0.005393620 0.002192241 -0.007448130 -0.007907865 -0.013222129 -0.002805020 -0.004044631 -0.016652454 -0.000768368 0.002650403 0.004183210 0.010277783 0.005275704 0.006495692 0.006710745 0.005772780 0.005046361 -0.000991867 0.007660072 0.008969026 -0.001279367 -0.003910235 0.013371899 0.008143936 0.008611573 0.012257029 0.004330266 0.061195475 -0.000559014 0.009354911 0.008618871 -0.001215895 0.015597439 -0.007622444 0.003568583 0.007384015 -0.017804274 0.003500980 -0.005627223 0.001528067 -0.000998124 -0.000170899 -0.008263696 0.000893343 -0.012410747 -0.001227820 -0.003066937 0.012479836 0.005120779 0.001006793 -0.002615824 -0.004697419 -0.001601193 -0.000349851 -0.001960728 0.001631007 -0.002202251 0.001969343 -0.000055761 -0.003155922 0.000750371 -0.002876795 -0.002706876 -0.003104825 -0.006149076 0.003789642 -0.001605255 0.000182419 -0.000094597 0.007780886 -0.004808615 -0.001304665 -0.001380946 -0.005011652 -0.007474199 -0.005301284 -0.004910620 0.000958253 -0.001966072 0.000537085 -0.000406325 0.002192756 -0.001462913 -0.003375236 -0.006056079 -0.001062586 -0.002977157 0.005447621 -0.001395374 -0.003768087 0.004504285 -0.001246435 -0.001113412 -0.003933949 0.000074078 -0.004543261 -0.001357611 -0.001090101 -0.007366993 0.001743262 0.003614441 -0.005856157 0.002484325 -0.006032549 -0.005582625 0.006640419 -0.001335167 0.063195479 0.010190458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.414426319823 -820.414466333231 -0.000040013409 -820.414465940589 0.000000392643 -820.414466492131 -0.000000551542 -820.414466556446 -0.000000064315 -820.414466561875 -0.000000005428 -820.414466562497 -0.000000000622 -820.414466562499 -0.000000000002 -820.414466562501 -0.000000000002 -820.414466563 9 8.164089672280e+02 -4.544645142143e+03 1.591778472576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801597 -18.715689 -14.024555 -14.021212 -13.994891 -10.016646 -9.960203 -9.959353 -9.944664 -9.942790 -9.928532 -9.921282 -9.920401 -9.914786 -9.902802 -9.895871 -9.891615 -9.887615 -0.974604 -0.947330 -0.865768 -0.850052 -0.826166 -0.761548 -0.702219 -0.688934 -0.675906 -0.658809 -0.632557 -0.603053 -0.592044 -0.564463 -0.541954 -0.527107 -0.502128 -0.491612 -0.476241 -0.456593 -0.425896 -0.422799 -0.419971 -0.418166 -0.414205 -0.410490 -0.399604 -0.395061 -0.384902 -0.370322 -0.367389 -0.364364 -0.346078 -0.341976 -0.332103 -0.328880 -0.326943 -0.316931 -0.311525 -0.304778 -0.302351 -0.289092 -0.274705 -0.259048 -0.204614 -0.199830 -0.194913 -0.173247 -0.167766 -0.028652 -0.018770 0.025398 0.026691 0.069973 0.072779 0.084428 0.085901 0.097569 0.105163 0.109273 0.116796 0.121956 0.125245 0.129888 0.140973 0.143064 0.149779 0.158075 0.161134 0.163726 0.165543 0.167170 0.171269 0.174350 0.183443 0.188980 0.192471 0.198443 0.201998 0.208622 0.217280 0.223682 0.225877 0.229014 0.241640 0.249880 0.255847 0.263002 0.266385 0.273485 0.288839 0.290291 0.294778 0.303841 0.306868 0.317126 0.333022 0.335604 0.340816 0.343784 0.354892 0.356789 0.358610 0.368596 0.374992 0.382902 0.391773 0.397500 0.400846 0.404298 0.413110 0.419511 0.426009 0.440339 0.448623 0.451374 0.458487 0.467276 0.474434 0.486594 0.514305 0.519089 0.529596 0.537464 0.554206 0.583925 0.612553 0.626028 0.629023 0.636321 0.648353 0.666821 0.683046 0.690991 0.714180 0.763835 0.773268 0.790078 0.808807 0.814595 0.826262 0.843893 0.860412 0.872892 0.905331 0.925623 0.927201 0.932661 0.949325 0.955165 0.964006 0.979584 1.003447 1.022028 1.025017 1.033254 1.037799 1.038654 1.054233 1.059393 1.065495 1.117592 1.127793 1.141462 1.149026 1.158526 1.178708 1.181504 1.202835 1.209463 1.224478 1.243950 1.304146 1.374894 1.382794 1.453616 1.461147 1.491817 1.506538 1.535314 1.727386 1.779520 22.286736 22.413191 22.489369 22.507512 22.561282 22.563218 22.575869 22.597005 22.616988 22.665588 22.675869 22.685414 22.786146 31.499518 31.521169 31.541914 41.550658 41.576961 29.116954 29.117784 22.044444 22.046732 22.049669 15.960009 15.955633 15.958462 15.955895 15.957796 15.957923 15.957418 15.957822 15.957607 15.954858 15.956083 15.955899 15.954541 2.509893 2.296816 1.884971 2.078442 1.933471 1.590330 1.480470 1.657043 1.644321 1.633962 1.674939 1.638293 1.495703 1.574298 1.492235 1.552990 1.574671 1.313088 1.355324 1.619239 1.284334 1.256662 1.168816 1.168753 1.287783 1.363158 1.210961 1.282704 1.377868 1.371644 1.212750 1.242366 1.916723 1.125537 1.405920 1.549003 1.296477 1.269269 1.382254 1.459256 1.554784 1.972924 1.571731 1.517543 1.507594 2.379755 1.926459 1.663617 1.661808 1.617089 1.591069 1.901817 2.064590 1.543483 1.295846 1.426908 1.205574 1.530927 1.342425 1.307180 1.486047 1.749153 1.448921 1.227865 1.307481 1.446235 1.169633 1.523549 1.177346 1.446793 1.634870 1.350829 1.236000 1.395737 1.246111 1.663166 1.393114 1.515993 1.640545 1.374191 1.317010 1.230423 1.257866 1.863526 1.470607 1.781580 1.281738 1.378647 1.421832 1.418681 1.765261 1.773394 1.588919 1.594354 1.906086 1.839096 1.511500 1.724406 1.736760 1.927761 1.985100 1.754885 1.642313 2.158975 1.567977 1.553878 1.956513 2.049716 1.892230 1.714771 1.541992 1.813624 2.087104 2.402418 2.114790 2.511729 2.183653 2.030338 2.123367 2.161626 2.142586 2.185595 2.003825 2.018686 2.218917 2.354461 2.585782 2.605241 2.160540 2.170037 1.990526 2.084109 2.427891 2.477925 3.002042 2.750786 2.699957 2.621577 2.667183 2.591029 2.718213 2.770120 2.633787 2.782142 2.828557 2.857502 2.907084 2.924237 2.903299 2.859415 2.809432 2.915588 2.971245 2.672778 2.859965 2.737809 2.737716 2.572154 2.741253 2.686177 2.738046 2.697209 2.681007 2.674531 2.616825 2.771683 2.871140 2.786258 2.728548 2.669846 2.814702 2.780515 2.847954 2.938204 3.424366 3.207832 3.581856 3.789578 3.268161 3.715798 5.073974 5.424315 57.409325 57.395190 57.400642 57.390159 57.408993 57.410758 57.398294 57.405857 57.379735 57.389422 57.395020 57.397525 57.382015 80.072108 80.073032 80.072749 105.841124 105.845185 8.164089672280D+02 PT4811.500S 2017-12-17T12:00:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.262424 -0.312150 -0.067543 -0.153195 -0.482846 -0.354534 -0.384767 -0.436471 -0.406253 -0.622210 0.262853 0.285221 0.173627 -0.305957 -0.338913 -0.253689 -0.251271 -0.531568 0.204958 0.212676 0.215311 0.223002 0.234951 0.191640 0.250143 0.225429 0.201835 0.227404 0.224233 0.332292 0.310898 0.241256 0.227769 0.224910 0.229685 0.225978 0.237719 0.00000 -10.01665 -9.96020 -9.95935 -9.94466 -9.94279 -9.92853 -9.92128 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13249 0.85924 0.96718 0.86370 1.29589 1.01470 1.07987 0.45415 0.24336 0.40895 1.13228 0.85946 0.93631 0.90642 1.16075 0.97452 1.30500 0.39456 0.18497 0.47773 1.15941 0.83091 0.83396 0.73244 0.91869 0.96779 1.12254 0.06804 0.11933 0.31285 1.15914 0.83118 0.81334 0.69126 0.94611 0.96895 1.17540 0.10880 0.08669 0.39898 1.15905 0.83121 0.81516 0.74618 0.95840 1.00873 1.17706 0.14742 0.18013 0.46982 1.17434 0.81420 0.73278 0.62018 0.82827 0.91399 0.88644 0.05620 0.17800 0.14347 1.17434 0.81420 0.73305 0.62085 0.91781 0.80501 0.90736 0.15149 0.08727 0.15714 1.17430 0.81420 0.73171 0.64255 0.92370 0.79979 0.91736 0.11920 0.10092 0.16465 1.17428 0.81419 0.73119 0.63700 0.81105 0.93742 0.89811 0.04103 0.17782 0.14007 1.17430 0.81432 0.73494 0.68348 0.85130 0.94558 0.87881 0.13580 0.22442 0.17091 1.17446 0.81442 0.78893 0.13046 0.84828 0.85665 0.79504 0.11476 0.04662 0.15434 1.17434 0.81405 0.76209 0.32045 0.81210 0.94096 0.83494 -0.07695 -0.07849 0.18901 1.17440 0.81391 0.76739 0.33841 0.93111 0.76137 0.85255 0.01579 -0.02888 0.20392 1.17435 0.81408 0.75203 0.54455 0.93490 0.91235 0.77861 0.04040 0.13175 0.23385 1.17431 0.81415 0.74691 0.51789 0.89901 0.92836 0.81223 0.06150 0.09170 0.27944 1.17439 0.81414 0.75203 0.53605 0.90839 0.92701 0.77510 -0.01341 0.12145 0.23965 1.17439 0.81416 0.75092 0.53554 0.93263 0.89539 0.78217 0.13716 -0.00369 0.23840 1.17435 0.81431 0.74807 0.68496 0.88884 0.79087 0.95251 0.16831 0.12310 0.18255 0.50864 0.30381 0.51475 0.27195 0.51469 0.27052 0.50928 0.29289 0.51104 0.26178 0.51887 0.28436 0.50483 0.23452 0.51226 0.27068 0.50876 0.30057 0.51282 0.26091 0.51300 0.26464 0.48908 0.16891 0.50488 0.18333 0.51598 0.24847 0.51590 0.26044 0.51612 0.26151 0.51137 0.26196 0.51146 0.26302 0.51333 0.24877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.319540 -0.331994 -0.065959 -0.179838 -0.493163 -0.347885 -0.368532 -0.388374 -0.362178 -0.613863 0.276032 0.307497 0.170020 -0.316863 -0.325508 -0.234814 -0.257082 -0.527873 0.187556 0.213303 0.214790 0.197828 0.227184 0.196767 0.260649 0.217064 0.190672 0.226272 0.222360 0.342015 0.311790 0.235550 0.223664 0.222364 0.226668 0.225521 0.237900 0.00000 2.34719228e-01 1.88441781e+00 -8.65013277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5966 4.7897 -2.1986 5.3039 -89.0983 -102.7363 -111.3337 -7.1700 -0.9049 -1.1200 11.9578 -1.6802 -10.2776 -7.1700 -0.9049 -1.1200 -62.0965 71.4417 -26.1785 -45.3441 15.3432 -36.1056 -1.7626 19.5108 -18.3697 2.7877 -6415.0303 -1297.5453 -438.4806 -158.7038 79.9653 -33.8298 171.3004 136.2855 197.2106 -1237.4796 -1264.3429 -313.7798 -8.9109 37.4165 -21.9295 0 -820.4144666 4.674E-9 6.164E-6 8.8903301,-1.2491784,-7.6411517,-5.3307553,-0.6727855,-0.8327104 C01 [X(C13H19N3O2)] 0.2347192 1.8844178 -0.8650133 @ -0.000001518 0.000011664 -0.000002577 0.000000209 0.000001042 0.000021744 0.000005456 -0.000012993 -0.000005285 -0.000028437 0.000004380 0.000006303 -0.000006775 0.000002543 -0.000012800 -0.000005120 0.000010213 -0.000002349 0.000006876 -0.000001392 0.000003056 -0.000000478 -0.000014978 0.000008639 -0.000003729 0.000002358 -0.000005454 0.000004410 -0.000000439 -0.000009145 0.000022626 -0.000012037 -0.000002713 -0.000000668 -0.000000971 0.000004459 0.000000251 0.000003315 -0.000006601 0.000000511 0.000002525 -0.000008662 -0.000000366 0.000001854 0.000007725 -0.000005229 0.000004531 0.000000382 0.000000019 -0.000001538 -0.000002736 0.000001198 -0.000001900 -0.000007964 -0.000004617 0.000004605 0.000001703 -0.000001479 0.000001670 0.000002748 0.000000117 -0.000006063 -0.000003530 -0.000002740 0.000001704 -0.000002041 0.000006150 -0.000004289 -0.000000452 0.000006912 0.000002284 0.000002949 -0.000001720 -0.000002710 -0.000005531 0.000005507 -0.000005925 -0.000004525 -0.000000337 0.000002849 0.000002383 -0.000000382 -0.000001213 -0.000002557 0.000002127 -0.000000869 -0.000000863 -0.000000660 -0.000001276 0.000003960 -0.000002929 0.000000253 -0.000001213 0.000000068 0.000001861 0.000004213 -0.000001029 0.000001386 -0.000002897 -0.000000766 0.000002634 -0.000000215 0.000003435 0.000003179 0.000007290 -0.000000175 0.000001622 0.000006748 0.000003281 0.000000122 0.000005808 230.1579999999999 AuxInfo=1/0/N:10,18,16,17,14,15,6,7,8,9,12,13,11,5,3,4,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.1/rA:37O1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4s5;s5;s2s12;s12;s13;s14;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000235424 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:10,18,16,17,14,15,6,7,8,9,12,13,11,5,3,4,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.1/rA:37O1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4s5;s5;s2s12;s12;s13;s14;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15198.inp" -scrdir="/scratch/" chk=000235424-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235424 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000049 0.116050 0.028382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.184469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.0432046506 218 508 218 67 67 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:10,18,16,17,14,15,6,7,8,9,12,13,11,5,3,4,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.1/rA:37O1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4s5;s5;s2s12;s12;s13;s14;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922089 0.000000 4.908071 6.787174 0.000000 2.336220 4.613965 2.879411 0.000000 2.351386 2.612232 5.047328 2.371011 0.000000 4.655903 5.518258 1.479640 2.479885 4.146039 0.000000 3.944932 6.910253 1.484685 2.480198 4.739372 2.437821 0.000000 3.727993 4.400027 2.487994 1.474709 2.914866 1.545820 2.902404 0.000000 2.785228 6.080074 2.479779 1.477599 3.727801 2.894140 1.538542 2.470132 0.000000 6.187467 7.955838 1.475627 4.289334 6.357679 2.455133 2.462637 3.817144 3.811558 0.000000 1.273376 3.992837 4.213915 1.403028 1.401095 3.682752 3.602099 2.585510 2.476037 5.559739 0.000000 2.952531 2.385942 6.414883 3.728140 1.414879 5.483645 6.017057 4.311382 4.989653 7.683228 2.522334 0.000000 4.359470 1.417025 7.250643 4.751214 2.407396 6.120899 7.083529 4.965378 6.134972 8.468852 3.752785 1.431468 0.000000 2.905013 3.693232 7.210452 4.471969 2.518761 6.463239 6.549867 5.363607 5.479707 8.461204 3.088958 1.415233 2.449606 0.000000 5.372628 2.504166 8.619847 6.086698 3.718479 7.491443 8.388536 6.367887 7.424402 9.815616 4.980155 2.473808 1.406868 2.842844 0.000000 4.274186 4.220586 8.587085 5.869993 3.784298 7.773247 7.944159 6.681809 6.893403 9.810485 4.497401 2.448972 2.807962 1.414742 2.446456 0.000000 5.335204 3.772132 9.216527 6.558436 4.254984 8.226330 8.766707 7.113899 7.750664 10.424962 5.279557 2.844513 2.437378 2.458223 1.416968 1.410355 0.000000 6.381554 1.461849 7.926391 5.975232 4.072402 6.572523 8.206147 5.558541 7.446216 9.010533 5.445182 3.731781 2.462884 4.909391 2.904067 5.134390 4.319895 0.000000 4.597559 5.403836 2.163039 2.789700 4.079584 1.121636 2.744587 2.180787 3.330818 2.783752 3.700590 5.278442 5.903830 6.188882 7.203792 7.437979 7.886016 6.455625 0.000000 5.664252 5.785310 2.113554 3.426236 4.855862 1.106511 3.391676 2.174613 3.884939 2.656661 4.603231 6.163212 6.599409 7.266034 7.965166 8.525315 8.837923 6.646705 1.801991 0.000000 4.641091 7.962490 2.115807 3.427919 5.719800 3.388917 1.105813 3.893602 2.170445 2.663216 4.493781 6.973040 8.096887 7.401787 9.386915 8.796416 9.697200 9.270303 3.752465 4.212993 0.000000 3.833135 6.889322 2.163821 2.789619 4.712913 2.742074 1.120003 3.334122 2.179345 2.787875 3.616408 5.860595 6.948343 6.285588 8.181929 7.627615 8.479468 8.194894 2.571818 3.752287 1.800940 0.000000 4.330820 4.842952 2.771246 2.122919 3.556544 2.173526 3.342717 1.109592 2.781669 4.101248 3.245706 4.932199 5.511684 6.005526 6.911828 7.311251 7.706320 5.901940 3.091295 2.457199 4.145640 4.043671 0.000000 4.007632 3.440869 3.422820 2.143340 2.521708 2.158462 3.881082 1.102448 3.429288 4.605216 2.749665 3.788503 4.178727 5.012326 5.572782 6.219550 6.460401 4.520159 2.443879 2.499647 4.922904 4.116495 1.792429 0.000000 2.254299 6.425160 3.441704 2.092910 3.881743 3.870551 2.191759 3.394258 1.101330 4.641649 2.489542 4.942651 6.234907 5.143397 7.416351 6.526051 7.539346 7.853463 4.109319 4.912503 2.559675 2.479353 3.770942 4.221623 0.000000 3.495971 6.492569 2.756622 2.120058 4.286690 3.324233 2.169383 2.772652 1.109256 4.090193 3.151525 5.570074 6.646104 6.116020 7.953640 7.517643 8.333919 7.804407 4.032020 4.124441 2.459541 3.091152 2.624079 3.793706 1.802093 0.000000 6.281110 8.048974 2.177227 4.606406 6.478151 2.792843 2.802861 4.242867 4.241522 1.119391 5.719262 7.708873 8.489516 8.420293 9.777454 9.718431 10.336716 9.096465 2.655586 3.080957 3.091718 2.664213 4.763500 4.889236 4.930905 4.757438 0.000000 6.629763 8.867513 2.118511 4.878428 7.097965 3.405635 2.696107 4.601056 4.084994 1.104643 6.153093 8.431953 9.313520 9.114686 10.661786 10.490777 11.197947 9.973334 3.794762 3.656836 2.420189 3.132744 4.756646 5.499327 4.802895 4.220839 1.799167 0.000000 6.963272 8.123933 2.121522 4.881595 6.823718 2.696736 3.414429 4.095152 4.595466 1.104995 6.191521 8.164538 8.802461 9.073107 10.163751 10.400432 10.897016 9.045258 3.138209 2.420843 3.661548 3.802175 4.231394 4.758794 5.528318 4.740820 1.800179 1.787534 0.000000 3.254329 2.071701 4.898585 2.545478 1.021671 3.802625 4.897529 2.526507 4.010071 6.179221 2.106364 2.041375 2.453189 3.365534 3.859182 4.488440 4.690306 3.452946 3.831369 4.314038 5.924174 4.973253 3.084404 1.832646 4.412230 4.450074 6.360530 7.001665 6.486896 0.000000 2.193488 4.544878 6.889145 4.192222 2.767623 6.349788 6.036483 5.321762 4.949481 8.130061 2.803598 2.159599 3.433006 1.091219 3.933906 2.194501 3.454689 5.856597 6.097136 7.261189 6.786621 5.752980 5.967435 5.190167 4.431372 5.616772 8.090774 8.678963 8.845261 3.756801 0.000000 6.407235 2.786556 9.341105 6.925011 4.586713 8.124479 9.235586 7.031383 8.314445 10.499957 5.916845 3.467484 2.179540 3.937080 1.094242 3.437396 2.179865 2.594967 7.841133 8.480169 10.261676 9.047338 7.526025 6.139354 8.386388 8.807209 10.463024 11.394219 10.759179 4.539099 5.028147 0.000000 4.713828 5.315304 9.285095 6.582215 4.679759 8.579654 8.507123 7.528668 7.456133 10.489310 5.183128 3.435355 3.903253 2.169284 3.440033 1.095298 2.175728 6.209964 8.218615 9.395547 9.284025 8.140299 8.166186 7.155882 6.946829 8.095961 10.363144 11.106513 11.151393 5.469238 2.520492 4.343525 0.000000 6.354463 4.672442 10.301462 7.650864 5.349654 9.298690 9.839685 8.200620 8.827699 11.493938 6.361526 3.939621 3.428476 3.451298 2.177182 2.181556 1.095108 4.980162 8.928743 9.893115 10.762554 9.522324 8.786360 7.523004 8.580915 9.410683 11.376381 12.272470 11.963068 5.760143 4.364239 2.503695 2.514990 0.000000 6.824110 2.127795 8.714119 6.596799 4.602098 7.418727 8.936492 6.273800 8.038169 9.872473 5.976270 4.097385 2.777317 5.134786 2.885286 5.182910 4.239887 1.106993 7.386111 7.512573 9.969124 8.986410 6.497996 5.297929 8.388745 8.309735 10.022292 10.795811 9.919340 4.074950 6.122323 2.389154 6.214482 4.769765 0.000000 6.846422 2.127752 8.440636 6.570254 4.608254 7.047210 8.698114 6.188587 8.046021 9.432392 5.977457 4.105652 2.782640 5.144764 2.888782 5.191175 4.245380 1.107097 6.764670 7.128817 9.786702 8.555593 6.668556 5.124568 8.409799 8.517943 9.393678 10.432858 9.479058 4.093058 6.135098 2.386556 6.223524 4.773995 1.809327 0.000000 6.807070 2.051099 7.649025 6.016159 4.456217 6.258429 8.121636 5.340272 7.465189 8.663766 5.737706 4.436301 3.344297 5.730030 3.977285 6.112927 5.386709 1.100242 6.233445 6.158096 9.179068 8.193215 5.576129 4.278412 8.013580 7.745453 8.808087 9.647732 8.571768 3.640042 6.595640 3.689254 7.201601 6.076920 1.805129 1.805224 0.000000 C13H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:10,18,16,17,14,15,6,7,8,9,12,13,11,5,3,4,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.1/rA:37O1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4s5;s5;s2s12;s12;s13;s14;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8582295 0.1946562 0.1648746 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9365 LenP2D= 30057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.20D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.083613467297 -819.967373654711 0.116239812586 -820.296893624897 -0.329519970186 -820.351729689990 -0.054836065093 -820.407886607978 -0.056156917988 -820.413811618792 -0.005925010814 -820.414430074498 -0.000618455706 -820.414494813618 -0.000064739121 -820.414502070245 -0.000007256626 -820.414488350073 0.000013720172 -820.414488190106 0.000000159967 -820.414488655673 -0.000000465567 -820.414488690541 -0.000000034868 -820.414488729536 -0.000000038995 -820.414488730663 -0.000000001126 -820.414488730677 -0.000000000015 -820.414488730693 -0.000000000015 -820.414488731 17 8.164088513071e+02 -4.544645075237e+03 1.591778530548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186794. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.94D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.10D+02 2.26D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.35D-01 5.48D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.69D-04 9.58D-04. 68 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.73D-08 1.13D-05. 6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.80D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.16D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 520 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.308 -6.459 179.588 11.828 -5.285 101.647 380.003 -14.100 345.177 36.364 -18.909 165.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2515.600S 2017-12-17T12:11:10.000+01:00 -18.80160 -18.71569 -14.02456 -14.02119 -13.99489 -10.01664 -9.96020 -9.95935 -9.94467 -9.94279 -9.92853 -9.92128 -9.92041 -9.91479 -9.90281 -9.89587 -9.89162 -9.88761 -0.97460 -0.94733 -0.86577 -0.85005 -0.82616 -0.76155 -0.70222 -0.68893 -0.67590 -0.65881 -0.63256 -0.60305 -0.59204 -0.56446 -0.54195 -0.52711 -0.50213 -0.49161 -0.47625 -0.45659 -0.42590 -0.42280 -0.41997 -0.41817 -0.41420 -0.41049 -0.39960 -0.39506 -0.38490 -0.37032 -0.36739 -0.36436 -0.34608 -0.34198 -0.33210 -0.32888 -0.32694 -0.31693 -0.31153 -0.30478 -0.30235 -0.28909 -0.27471 -0.25905 -0.20461 -0.19983 -0.19491 -0.17324 -0.16776 -0.02865 -0.01877 0.02540 0.02669 0.06997 0.07278 0.08444 0.08591 0.09756 0.10517 0.10927 0.11680 0.12196 0.12526 0.12990 0.14098 0.14306 0.14978 0.15808 0.16113 0.16373 0.16554 0.16718 0.17127 0.17435 0.18345 0.18898 0.19247 0.19845 0.20200 0.20862 0.21734 0.22370 0.22589 0.22901 0.24163 0.24989 0.25584 0.26308 0.26637 0.27348 0.28883 0.29029 0.29479 0.30383 0.30686 0.31715 0.33305 0.33565 0.34081 0.34378 0.35489 0.35680 0.35861 0.36860 0.37502 0.38291 0.39177 0.39749 0.40085 0.40429 0.41310 0.41950 0.42594 0.44034 0.44861 0.45138 0.45848 0.46726 0.47442 0.48660 0.51433 0.51900 0.52965 0.53747 0.55418 0.58392 0.61256 0.62603 0.62901 0.63630 0.64834 0.66682 0.68307 0.69102 0.71418 0.76383 0.77327 0.79008 0.80877 0.81461 0.82625 0.84389 0.86045 0.87289 0.90534 0.92563 0.92721 0.93266 0.94933 0.95518 0.96401 0.97959 1.00346 1.02203 1.02502 1.03326 1.03782 1.03866 1.05421 1.05939 1.06550 1.11760 1.12780 1.14146 1.14903 1.15855 1.17872 1.18151 1.20284 1.20947 1.22449 1.24396 1.30415 1.37491 1.38279 1.45363 1.46116 1.49180 1.50655 1.53533 1.72740 1.77951 22.28673 22.41319 22.48937 22.50751 22.56128 22.56321 22.57587 22.59700 22.61699 22.66558 22.67586 22.68541 22.78614 31.49953 31.52117 31.54192 41.55066 41.57696 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.319554 -0.331977 -0.065940 -0.179886 -0.493308 -0.347942 -0.368453 -0.388372 -0.362194 -0.613899 0.276161 0.307560 0.169948 -0.316842 -0.325555 -0.234796 -0.257065 -0.527897 0.187546 0.213308 0.214789 0.197827 0.227212 0.196778 0.260657 0.217067 0.190676 0.226280 0.222372 0.342028 0.311749 0.235572 0.223668 0.222371 0.226685 0.225526 0.237900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C C C C C C C C -0.319554 -0.331977 -0.065940 -0.179886 -0.151280 0.052913 0.044163 0.035618 0.115530 0.025428 0.276161 0.307560 0.169948 -0.005092 -0.089983 -0.011128 -0.034693 0.162214 0.00000 -2.65815075e-01 2.05901303e+00 2.09344341e-01 2.47307599e+02 -6.45919272e+00 1.79587596e+02 1.18282921e+01 -5.28531805e+00 1.01646980e+02 -17.4506 -4.2789 -1.6886 -0.0007 0.0005 0.0008 13.3095 17.9135 60.1757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.7751 17.2655 60.1176 78.5160 85.2469 102.1117 156.6843 167.0101 182.1831 216.3935 220.7398 238.0633 246.9181 291.0829 298.4364 311.5876 328.3454 351.9729 394.2056 430.4763 451.6067 469.3955 481.0030 552.1687 556.4682 560.4089 591.5839 637.8306 641.2665 697.7547 730.9037 743.7414 748.8431 749.3667 826.5912 836.3646 850.7105 852.0082 930.2871 931.6758 982.0196 983.8436 997.0466 1002.3062 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