Gaussian 09 GINC-KIMIK2027 CBGUSER 000257298 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.0230699999999 0 1 AuxInfo=1/0/N:16,13,10,8,9,14,11,12,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:31IO1O1O1NNCCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s5s7;s3s6s7;s10;s1s9;s4s5s6;s13;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s5;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22140.inp" -scrdir="/scratch/" chk=000257298.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 000257298 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 31 127 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 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 5 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 16 16 16 14 11 12 15 11 15 27 12 15 28 8 9 11 12 10 17 18 14 19 20 13 21 22 16 23 24 25 26 29 30 31 2.1596 1.2089 1.2104 1.2098 1.4222 1.4204 1.0347 1.4227 1.4205 1.0349 1.5478 1.5563 1.5355 1.5309 1.533 1.1111 1.1113 1.513 1.1126 1.1172 1.5363 1.1078 1.1081 1.5261 1.1082 1.1083 1.1006 1.1078 1.0963 1.0963 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 12 12 15 8 8 8 9 9 11 7 7 7 10 10 17 7 7 7 14 14 19 8 8 8 13 13 21 2 2 5 3 3 6 10 10 10 16 16 23 1 1 1 9 9 25 4 4 5 13 13 13 29 29 30 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 27 27 15 28 28 9 11 12 11 12 12 10 17 18 17 18 18 14 19 20 19 20 20 13 21 22 21 22 22 5 7 7 6 7 7 16 23 24 23 24 24 9 25 26 25 26 26 5 6 6 29 30 31 30 31 31 126.1819 117.4407 116.3763 126.3187 117.3566 116.3243 112.0447 107.1959 107.6788 105.5069 108.5809 115.9209 113.238 108.9922 108.7535 109.6552 109.9218 106.0196 113.5691 108.8548 108.1983 110.4322 110.062 105.3751 110.8444 110.6195 110.6052 109.3491 109.2645 106.033 117.8794 124.0585 118.0618 117.4081 124.5665 118.0243 111.4685 109.9869 109.9552 109.6593 109.662 105.9593 110.5906 106.0955 106.4083 112.8984 112.8403 107.5746 122.2691 122.2804 115.4502 111.8052 111.8154 111.0944 107.42 107.2209 107.2312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 27 27 11 11 27 27 15 15 28 28 12 12 28 28 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 10 17 18 10 17 18 10 17 18 14 19 20 14 19 20 14 19 20 2 5 2 5 2 5 3 6 3 6 3 6 13 21 22 13 21 22 13 21 22 1 25 26 1 25 26 1 25 26 16 23 24 16 23 24 16 23 24 29 30 31 29 30 31 29 30 31 -178.6391 1.1761 0.9735 -179.2113 -179.6247 0.5452 0.759 -179.0711 -179.7046 -0.0789 0.0528 179.6785 179.0352 -1.1347 -0.7244 179.1057 -175.8161 61.8458 -53.3094 -60.5226 177.1394 61.9841 64.851 -57.4871 -172.6423 -55.851 -179.3171 66.6544 -172.1694 64.3645 -49.664 62.9504 -60.5157 -174.5441 -62.2165 117.9807 57.3609 -122.4419 177.5278 -2.275 61.3794 -118.2171 -60.1372 120.2664 -178.6264 1.7772 -178.4675 -56.9973 60.179 -56.4993 64.9709 -177.8528 59.6774 -178.8524 -61.6762 -175.6089 65.6941 -56.5527 -53.0087 -171.7057 66.0474 62.9208 -55.7763 -178.0231 -179.7652 58.3835 -57.9325 58.0206 -63.8306 179.8534 -57.6258 -179.4771 64.2069 60.2791 -60.2157 -179.9783 -177.6803 61.8249 -57.9377 -61.7232 177.782 58.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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= 7875 NPrTT= 39426 LenC2= 7424 LenP2D= 24798. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 1.97D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00269 0.00296 0.00331 0.00402 0.00421 0.00572 0.01115 0.01396 0.01408 0.01411 0.02932 0.03393 0.03512 0.03552 0.03573 0.03780 0.04128 0.04514 0.04814 0.04825 0.04833 0.04908 0.05039 0.05517 0.05554 0.05822 0.06337 0.08134 0.08182 0.08351 0.08463 0.09036 0.11846 0.12101 0.12218 0.12371 0.12432 0.15062 0.15560 0.15933 0.15997 0.16000 0.16005 0.16068 0.16247 0.17766 0.21559 0.21931 0.22197 0.22355 0.23235 0.23568 0.23733 0.25004 0.25325 0.25932 0.27108 0.28523 0.28794 0.29033 0.29364 0.29932 0.30981 0.31863 0.32157 0.32338 0.32450 0.32771 0.32778 0.32790 0.32883 0.32953 0.33624 0.34067 0.34094 0.34538 0.36952 0.39072 0.39850 0.41452 0.42064 0.42327 0.42778 0.78364 0.98870 1.00273 RFO step: Lambda=-3.52687297D-07. 1 2 3 0.00209208 0.00000355 0.00000000 0.00000297 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4.20067 2.37623 2.38092 2.37023 2.65781 2.65722 1.93843 2.65799 2.65900 1.93863 2.95752 3.00581 2.91371 2.90422 2.91984 2.08789 2.09048 2.89622 2.09193 2.08802 2.92205 2.09743 2.09528 2.91672 2.09534 2.09544 2.07592 2.07426 2.09029 2.09065 2.08829 2.22676 2.03957 2.01685 2.22720 2.03909 2.01615 1.93905 1.89267 1.90417 1.82955 1.89365 2.00425 1.99341 1.88323 1.87719 1.90330 1.91333 1.89074 1.99465 1.90215 1.85550 1.91274 1.92190 1.87244 1.95302 1.92103 1.92000 1.89873 1.89974 1.86921 2.09523 2.13367 2.05405 2.08924 2.13979 2.05389 1.96728 1.90537 1.90393 1.91343 1.91250 1.85810 1.91452 1.81463 1.83201 1.97707 1.98411 1.92790 2.14551 2.14383 1.99383 1.93746 1.93878 1.94302 1.88020 1.88113 1.88057 3.12912 -0.03519 -0.01056 3.10831 3.13650 -0.00955 -0.00698 3.13015 -3.07497 0.09066 0.02299 -3.09457 3.11674 -0.02040 0.01829 -3.11884 -3.03253 1.13141 -0.90486 -1.03073 3.13320 1.09693 1.16374 -0.95552 -2.99178 -0.94542 -3.09173 1.17833 -2.98621 1.15066 -0.86247 1.14777 -0.99855 -3.01167 -0.93129 2.23356 1.14108 -1.97726 -3.06592 0.09893 0.91462 -2.25175 -1.20019 1.91662 3.04303 -0.12334 -3.11366 -1.00020 1.05550 -1.00552 1.10794 -3.11955 1.06183 -3.10790 -1.05220 -3.12502 1.13941 -1.08017 -0.98445 -3.00321 1.06040 1.07134 -0.94742 3.11620 -3.12337 1.02906 -0.99483 1.03351 -1.09725 -3.12114 -0.99766 -3.12841 1.13088 1.04767 -1.04399 -3.13984 -3.10931 1.08221 -1.01364 -1.07602 3.11550 1.01965 -0.00008 -0.00004 -0.00010 0.00006 0.00002 -0.00001 -0.00001 0.00007 -0.00003 -0.00001 -0.00006 -0.00015 0.00000 -0.00009 -0.00003 0.00003 -0.00001 0.00008 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00004 0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00004 0.00002 0.00002 -0.00002 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00007 0.00002 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -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 0.00000 -0.00001 -0.00001 0.00006 0.00003 0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00029 -0.00019 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00034 -0.00026 0.00029 0.00033 -0.00001 0.00010 -0.00007 -0.00009 0.00002 0.00002 0.00001 0.00014 -0.00003 0.00003 -0.00012 0.00000 -0.00004 -0.00004 0.00005 0.00004 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00007 -0.00006 -0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00003 -0.00009 0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00082 0.00114 0.00047 0.00080 0.00068 -0.00050 0.00102 -0.00016 -0.00110 -0.00145 -0.00050 -0.00085 -0.00051 0.00067 -0.00111 0.00007 0.00030 0.00025 0.00032 0.00046 0.00041 0.00049 0.00005 0.00000 0.00008 -0.00008 0.00000 0.00004 0.00015 0.00023 0.00026 -0.00018 -0.00010 -0.00007 -0.00202 -0.00235 -0.00201 -0.00234 -0.00142 -0.00175 0.00217 0.00253 0.00211 0.00247 0.00153 0.00189 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00017 -0.00013 -0.00021 -0.00020 -0.00016 -0.00023 -0.00031 -0.00027 -0.00035 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 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2.65819 2.65881 1.93864 2.95747 3.00513 2.91395 2.90421 2.91980 2.08799 2.09051 2.89660 2.09195 2.08805 2.92197 2.09737 2.09537 2.91672 2.09537 2.09543 2.07600 2.07434 2.09027 2.09062 2.08826 2.22675 2.03933 2.01710 2.22736 2.03874 2.01637 1.93909 1.89221 1.90398 1.82985 1.89408 2.00414 1.99377 1.88357 1.87667 1.90340 1.91318 1.89058 1.99474 1.90200 1.85574 1.91277 1.92185 1.87228 1.95282 1.92101 1.92021 1.89884 1.89976 1.86909 2.09522 2.13357 2.05417 2.08915 2.13987 2.05392 1.96741 1.90537 1.90393 1.91335 1.91247 1.85807 1.91476 1.81484 1.83267 1.97676 1.98368 1.92768 2.14547 2.14389 1.99381 1.93757 1.93881 1.94297 1.88014 1.88109 1.88057 3.12877 -0.03526 -0.01046 3.10868 3.13758 -0.00958 -0.00634 3.12968 -3.07618 0.08861 0.02280 -3.09560 3.11681 -0.01921 0.01737 -3.11866 -3.03025 1.13308 -0.90291 -1.02833 3.13500 1.09901 1.16557 -0.95428 -2.99027 -0.94560 -3.09189 1.17831 -2.98605 1.15085 -0.86214 1.14766 -0.99863 -3.01162 -0.93243 2.23214 1.13993 -1.97869 -3.06640 0.09817 0.91628 -2.24923 -1.19874 1.91894 3.04387 -0.12164 -3.11675 -1.00330 1.05237 -1.00786 1.10559 -3.12194 1.05927 -3.11047 -1.05481 -3.12192 1.14228 -1.07634 -0.98147 -3.00046 1.06410 1.07411 -0.94488 3.11969 -3.12516 1.02729 -0.99657 1.03179 -1.09894 -3.12280 -0.99930 -3.13003 1.12930 1.04721 -1.04448 -3.14031 -3.10975 1.08175 -1.01408 -1.07656 3.11494 1.01911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000028 0.008771 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.839559e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 16 16 16 14 11 12 15 11 15 27 12 15 28 8 9 11 12 10 17 18 14 19 20 13 21 22 16 23 24 25 26 29 30 31 2.2229 1.2574 1.2599 1.2543 1.4065 1.4061 1.0258 1.4065 1.4071 1.0259 1.5651 1.5906 1.5419 1.5368 1.5451 1.1049 1.1062 1.5326 1.107 1.1049 1.5463 1.1099 1.1088 1.5435 1.1088 1.1089 1.0985 1.0976 1.1061 1.1063 1.1051 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 12 12 15 8 8 8 9 9 11 7 7 7 10 10 17 7 7 7 14 14 19 8 8 8 13 13 21 2 2 5 3 3 6 10 10 10 16 16 23 1 1 1 9 9 25 4 4 5 13 13 13 29 29 30 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 27 27 15 28 28 9 11 12 11 12 12 10 17 18 17 18 18 14 19 20 19 20 20 13 21 22 21 22 22 5 7 7 6 7 7 16 23 24 23 24 24 9 25 26 25 26 26 5 6 6 29 30 31 30 31 31 127.584 116.8588 115.5571 127.6093 116.8311 115.5168 111.0993 108.4419 109.1012 104.8253 108.4984 114.8349 114.2141 107.9009 107.5551 109.0512 109.6256 108.3314 114.2851 108.9854 106.3122 109.5919 110.1169 107.283 111.8996 110.0668 110.0082 108.7892 108.8469 107.0978 120.0481 122.2501 117.6885 119.7046 122.6009 117.6794 112.717 109.1699 109.0869 109.6314 109.5783 106.4613 109.6942 103.9705 104.9663 113.2777 113.6814 110.4606 122.9285 122.8326 114.2383 111.0082 111.0841 111.3269 107.7272 107.7808 107.7488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 27 27 11 11 27 27 15 15 28 28 12 12 28 28 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 10 10 10 23 23 23 24 24 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 10 17 18 10 17 18 10 17 18 14 19 20 14 19 20 14 19 20 2 5 2 5 2 5 3 6 3 6 3 6 13 21 22 13 21 22 13 21 22 1 25 26 1 25 26 1 25 26 16 23 24 16 23 24 16 23 24 29 30 31 29 30 31 29 30 179.2856 -2.0162 -0.6049 178.0933 179.7085 -0.5474 -0.3999 179.3443 -176.1828 5.1942 1.3172 -177.3059 178.5758 -1.1686 1.0478 -178.6966 -173.751 64.8248 -51.8447 -59.0567 179.5191 62.8496 66.6772 -54.747 -171.4165 -54.1686 -177.1433 67.5131 -171.0973 65.928 -49.4157 65.7622 -57.2125 -172.5561 -53.3588 127.9736 65.3791 -113.2885 -175.6644 5.668 52.4039 -129.0158 -68.7659 109.8144 174.3527 -7.067 -178.3993 -57.3072 60.4758 -57.6121 63.4801 -178.7369 60.8383 -178.0696 -60.2866 -179.0505 65.2831 -61.8889 -56.4051 -172.0714 60.7565 61.3833 -54.283 178.5449 -178.9559 58.961 -56.9994 59.2155 -62.8677 -178.8281 -57.1616 -179.2448 64.7948 60.0272 -59.8162 -179.8998 -178.1503 62.0063 -58.0773 -61.6514 178.5052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.0230699999999 AuxInfo=1/0/N:16,13,10,8,9,14,11,12,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:31IO1O1O1NNCCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s5s7;s3s6s7;s10;s1s9;s4s5s6;s13;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s5;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.708274 0.000000 4.807146 4.814829 0.000000 7.946173 4.562045 4.558209 0.000000 6.512414 2.256537 4.082182 2.305654 0.000000 6.123310 4.078126 2.252663 2.305827 2.401931 0.000000 4.500285 2.428679 2.431283 4.200160 2.536747 2.532657 0.000000 5.096046 2.989728 2.997227 5.201496 3.548177 3.553718 1.547795 0.000000 3.041575 2.922631 3.011407 5.254346 3.565274 3.589645 1.556341 2.574126 0.000000 6.601337 3.530497 3.605312 4.905712 3.589494 3.637120 2.572590 1.533024 3.950776 0.000000 5.473320 1.208898 3.741417 3.627229 1.422185 2.873576 1.535528 2.481693 2.461280 2.982768 0.000000 4.971735 3.736134 1.210371 3.628821 2.876807 1.422716 1.530875 2.485634 2.506821 3.035949 2.599337 0.000000 7.419152 4.702809 4.721343 6.344498 5.072407 5.092740 3.924841 2.527113 5.100146 1.536259 4.389377 4.405424 0.000000 2.159586 4.328531 2.922462 6.352715 4.911626 4.351561 2.567962 3.044280 1.512989 4.503822 3.846091 3.035845 5.382111 0.000000 6.862364 3.590563 3.589299 1.209798 1.420400 1.420455 2.990458 4.045845 4.087061 3.935585 2.534807 2.536864 5.438403 5.194595 0.000000 8.887571 5.660717 5.723190 6.620206 5.701387 5.748129 5.102939 3.887203 6.432973 2.530866 5.332392 5.376018 1.526123 6.807918 5.934377 0.000000 4.774794 4.009377 2.719388 5.899141 4.471233 3.958887 2.179323 1.111065 2.823500 2.174962 3.452421 2.687211 2.741694 2.698952 4.750094 4.168030 0.000000 5.069822 2.748809 3.994711 5.935805 3.993454 4.488583 2.176410 1.111334 2.751469 2.178591 2.715534 3.449090 2.771591 3.274610 4.781537 4.187296 1.775116 0.000000 3.117358 3.236836 3.292028 4.949171 3.489475 3.498299 2.186154 3.524457 1.112599 4.751500 2.713329 2.736432 6.032830 2.168484 3.891393 7.277982 3.822202 3.776111 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03532 0.95538 0.89311 0.91238 1.03495 0.58247 0.62161 0.80559 0.02914 0.03053 0.03603 1.13244 0.85919 0.97305 0.83907 1.02483 1.30301 1.08385 0.34683 0.42361 0.18488 1.13243 0.85920 0.97126 0.84217 1.04061 1.22151 1.15270 0.36101 0.34798 0.25817 1.13245 0.85923 0.97528 0.82675 1.04283 1.07699 1.29145 0.35205 0.21547 0.41064 1.15922 0.83102 0.83130 0.73845 1.14202 0.99190 0.97460 0.44523 0.13999 0.15137 1.15922 0.83101 0.83147 0.73948 1.14205 0.97717 0.98839 0.45436 0.06765 0.21828 1.17428 0.81384 0.72531 0.55828 0.89730 0.87894 0.84508 0.01586 0.03233 -0.06630 1.17428 0.81412 0.72095 0.68301 0.82456 0.89668 0.94352 0.02874 0.15169 0.25737 1.17429 0.81411 0.72293 0.65209 0.90157 0.84024 0.92143 0.18198 0.01682 0.15666 1.17426 0.81417 0.72129 0.63928 0.87203 0.87998 0.91959 0.04417 0.13008 0.15626 1.17452 0.81382 0.79212 0.26196 0.73543 0.85970 0.89915 0.14962 0.09525 0.08004 1.17452 0.81385 0.79255 0.26785 0.73919 0.83206 0.92207 0.14907 0.03357 0.11373 1.17428 0.81426 0.72326 0.61256 0.85612 0.88682 0.92030 0.05770 0.12698 0.19042 1.17436 0.81419 0.71478 0.86845 0.85577 0.82515 0.94430 0.24367 0.15091 0.26627 1.17443 0.81443 0.79649 0.12390 0.78842 0.87431 0.85597 0.13844 0.08280 0.19423 1.17422 0.81434 0.72578 0.67744 0.90485 0.89472 0.92199 0.19362 0.17736 0.22576 0.50989 0.24697 0.50823 0.24707 0.50905 0.24403 0.50279 0.21904 0.51525 0.27681 0.51499 0.27188 0.51375 0.28434 0.51364 0.28317 0.51173 0.18976 0.50131 0.15190 0.47578 0.16039 0.47566 0.16111 0.51446 0.26907 0.51456 0.26932 0.51457 0.26055 -2.2245 -0.8813 -0.3668 2.4207 -109.5378 -126.0362 -118.1139 -3.6406 1.0791 -1.1824 8.3582 -8.1402 -0.2180 -3.6406 1.0791 -1.1824 -92.3716 -201.6008 -45.3062 -62.9671 -70.9491 -4.9889 -23.0713 -90.9713 13.0095 -0.9678 -3014.6848 -4132.3023 -902.4500 -669.8626 -94.7918 -628.7823 -228.4613 -113.0726 -116.7766 -1172.6268 -635.7608 -743.2521 -41.1801 2.1243 -245.7184 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 0 323.0230699999999 AuxInfo=1/0/N:16,13,10,8,9,14,11,12,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:31IO1O1O1NNCCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s5s7;s3s6s7;s10;s1s9;s4s5s6;s13;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s5;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794227 0.000000 5.066621 4.871489 0.000000 7.886794 4.646024 4.642784 0.000000 6.475489 2.308764 4.104023 2.338345 0.000000 6.143371 4.101703 2.306971 2.338126 2.362544 0.000000 4.601050 2.455140 2.456795 4.245489 2.524039 2.519635 0.000000 5.159058 2.963728 2.973109 5.404030 3.642719 3.655225 1.565053 0.000000 3.096193 2.999411 3.105231 5.181674 3.493143 3.516109 1.590607 2.602250 0.000000 6.693065 3.465312 3.599681 5.301495 3.795010 3.879628 2.611587 1.545113 4.003239 0.000000 5.536631 1.257449 3.773455 3.657169 1.406451 2.846632 1.541870 2.520614 2.482429 3.036944 0.000000 5.129030 3.768862 1.259931 3.657355 2.847786 1.406550 1.536847 2.526947 2.538329 3.126252 2.594180 0.000000 7.494270 4.644141 4.704894 6.790474 5.301814 5.353433 3.978456 2.561369 5.160600 1.546285 4.464482 4.505479 0.000000 2.222901 4.395934 3.058212 6.338502 4.885645 4.342203 2.623767 3.073741 1.532614 4.565352 3.889513 3.120938 5.439243 0.000000 6.816366 3.636705 3.636503 1.254270 1.406138 1.407080 2.991404 4.184073 3.995590 4.239510 2.523446 2.524654 5.768880 5.162588 0.000000 8.998846 5.599458 5.749376 7.202449 5.996143 6.097418 5.183470 3.943944 6.522032 2.572275 5.426161 5.518794 1.543461 6.902108 6.368044 0.000000 4.869001 3.994376 2.637723 6.043735 4.517228 4.011962 2.175573 1.104865 2.849026 2.173146 3.470458 2.692252 2.776082 2.735747 4.831829 4.223120 0.000000 5.047833 2.702148 3.965763 6.103370 4.069085 4.548396 2.171992 1.106233 2.736435 2.181583 2.745758 3.466741 2.811449 3.245793 4.883569 4.239733 1.792567 0.000000 3.176536 3.375112 3.387950 4.776445 3.380723 3.355248 2.213858 3.549890 1.107003 4.812425 2.746803 2.741009 6.097423 2.170754 3.721724 7.378004 3.825486 3.767579 0.000000 3.234432 2.573897 4.124063 5.747784 3.760629 4.360667 2.176734 2.853962 1.104931 4.240395 2.561022 3.466836 5.272978 2.175924 4.579857 6.649913 3.283937 2.547676 1.781323 0.000000 7.046304 4.115653 3.115289 4.833054 3.806815 3.345541 2.847898 2.190005 4.346993 1.109912 3.390583 2.774724 2.174502 4.842117 3.873909 2.801587 2.536475 3.101998 5.010139 4.817851 0.000000 7.179788 2.914835 4.312318 4.958816 3.316530 4.012333 2.871147 2.188399 4.294200 1.108772 2.688746 3.558091 2.174411 5.154878 3.988726 2.785749 3.094106 2.523247 4.994632 4.367289 1.784630 0.000000 7.292418 5.361413 4.485160 7.295669 5.928290 5.587815 4.248903 2.790584 5.283184 2.178636 5.057112 4.586723 1.108808 5.249449 6.241590 2.182127 2.546343 3.153571 6.252883 5.515674 2.518033 3.089032 0.000000 7.396560 4.502905 5.373874 7.384791 5.628052 6.008398 4.253458 2.773633 5.222601 2.177595 4.612718 5.090471 1.108858 5.516247 6.315641 2.181479 3.080610 2.566430 6.225693 5.109187 3.088748 2.530256 1.776465 0.000000 2.706865 4.595921 3.464226 7.021404 5.410756 4.972311 2.960758 2.820325 2.210512 4.301849 4.254561 3.629943 4.888977 1.098528 5.797549 6.407872 2.286145 2.818304 3.107511 2.525798 4.718439 4.994359 4.599810 4.855859 0.000000 2.721465 5.079738 2.429521 6.202556 5.120350 4.048950 2.940026 3.464754 2.214749 4.796063 4.342422 2.860951 5.699156 1.097650 5.096441 7.085594 2.938292 3.924651 2.563472 3.116270 4.827979 5.492617 5.385236 5.966704 1.804053 0.000000 7.204586 2.505553 5.127869 2.533691 1.025776 3.280872 3.447913 4.454937 4.295360 4.480945 2.081809 3.872946 5.912554 5.759005 2.067354 6.471769 5.408035 4.729909 4.122107 4.376223 4.567819 3.795542 6.653220 6.153875 6.270271 6.070808 0.000000 6.685852 5.125965 2.500440 2.532359 3.280458 1.025878 3.442921 4.470688 4.331907 4.599982 3.871892 2.081680 5.987076 4.948053 2.067835 6.626746 4.661929 5.435503 4.091906 5.259941 3.882202 4.819351 6.113625 6.745740 5.605832 4.450105 4.110177 0.000000 9.387241 5.306345 6.254725 6.997130 5.745244 6.224047 5.352732 4.266772 6.732843 2.840108 5.274810 5.811877 2.197707 7.329668 6.246375 1.106131 4.788035 4.447512 7.528762 6.756238 3.174116 2.599720 3.108129 2.544931 6.911729 7.600820 6.056193 6.822296 0.000000 9.306077 6.054655 5.504276 6.898197 6.038261 5.813645 5.348094 4.277963 6.780064 2.839701 5.667851 5.371768 2.198813 7.130638 6.167444 1.106323 4.462048 4.813109 7.550701 7.070574 2.615795 3.146803 2.549253 3.108582 6.734775 7.151263 6.562458 6.190949 1.786813 0.000000 9.640874 6.504605 6.610392 8.306137 7.066432 7.146071 6.115043 4.757062 7.356955 3.534822 6.421005 6.487671 2.200935 7.605160 7.462798 1.105078 4.901730 4.928608 8.274085 7.432265 3.813491 3.803135 2.527059 2.528438 6.990144 7.806283 7.531988 7.654048 1.786417 1.786208 0.000000 0.4528811 0.1607937 0.1374640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 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 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= 7875 NPrTT= 39426 LenC2= 7376 LenP2D= 24589. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.03D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -735.342965713253 -735.011484997543 0.331480715710 -735.641161554779 -0.629676557236 -735.781916752866 -0.140755198086 -735.794476509827 -0.012559756961 -735.799099397599 -0.004622887773 -735.799222704235 -0.000123306635 -735.799232187252 -0.000009483017 -735.799235555785 -0.000003368533 -735.799235953655 -0.000000397870 -735.799235999483 -0.000000045828 -735.799236003567 -0.000000004084 -735.799236003831 -0.000000000264 -735.799236003829 0.000000000002 -735.799236003844 -0.000000000015 -735.799236004 15 7.250281126222e+02 -3.982704440108e+03 1.386488876903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 939524096 MDV= 771280134 LenX= 771280134 LenY= 771243212 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.75191152e-01 -3.46738271e-01 -1.44315485e-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 53 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008941942 0.010201972 0.003868789 -0.015756943 0.019871987 0.068246143 -0.003532248 0.049573893 -0.054411165 0.017329503 -0.063198047 -0.014802465 0.000406727 0.006687508 -0.013212954 -0.002099091 0.000020170 0.014323310 0.001180313 -0.003180494 0.000769674 -0.004866560 0.009473541 0.001301083 0.008694215 -0.000542008 0.015283919 -0.001614660 0.001472833 0.000622240 0.016616091 -0.029802378 -0.056773283 0.006338840 -0.056606979 0.038763675 -0.000276731 0.001178069 0.000143679 -0.008354688 0.001904952 -0.017263848 -0.014934813 0.054170126 0.013356424 -0.007015152 -0.000140643 -0.000678307 0.000557637 -0.004100652 0.000241619 0.001808431 -0.002873055 -0.001023242 -0.002100510 0.001890625 -0.001628368 -0.000555676 -0.002419595 -0.006714877 -0.000361230 0.000695013 -0.001616705 -0.000529932 0.000372452 0.001212958 0.001228184 0.000014898 -0.000629621 0.001089335 -0.000348713 0.000754679 0.001197955 0.000999535 0.002536894 0.001270321 0.001691503 0.006851360 -0.000124993 0.005662400 -0.005970348 -0.001914858 0.002069495 0.007790615 0.001008837 -0.004208714 0.004780012 0.002157810 -0.002167687 -0.005775274 -0.005788057 0.001637990 -0.000346616 0.068246143 0.017848100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.813689791413 -735.813810171027 -0.000120379614 -735.813809484522 0.000000686505 -735.813810647688 -0.000001163167 -735.813810880531 -0.000000232843 -735.813810899788 -0.000000019257 -735.813810900311 -0.000000000524 -735.813810900352 -0.000000000040 -735.813810900407 -0.000000000055 -735.813810900401 0.000000000006 -735.813810900 10 7.244126430243e+02 -3.953223838016e+03 1.372098450782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 939524096 MDV= 771280134 LenX= 771280134 LenY= 771243212 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= 18336 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 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 -18.788243 -18.787213 -18.785786 -14.085781 -14.085509 -10.084523 -10.054603 -10.053565 -9.975858 -9.955340 -9.942483 -9.923170 -9.908758 -9.902910 -9.889486 -1.026479 -0.999129 -0.997129 -0.911573 -0.875224 -0.790213 -0.732927 -0.709088 -0.665245 -0.649452 -0.627681 -0.625621 -0.592030 -0.575347 -0.543184 -0.532945 -0.527076 -0.480346 -0.466831 -0.442835 -0.433641 -0.423979 -0.418155 -0.409395 -0.400686 -0.397702 -0.392613 -0.379192 -0.367703 -0.361897 -0.353825 -0.346955 -0.334233 -0.322503 -0.316858 -0.303595 -0.293107 -0.292242 -0.282217 -0.278817 -0.276800 -0.261067 -0.238731 -0.232703 -0.230839 -0.111877 -0.078683 -0.073544 -0.017927 0.024763 0.033866 0.035404 0.042163 0.055250 0.070438 0.075974 0.086439 0.101573 0.104303 0.106268 0.115417 0.115857 0.125386 0.131118 0.135386 0.139843 0.147115 0.154373 0.161557 0.165468 0.172713 0.175330 0.178995 0.189736 0.192201 0.199837 0.214310 0.219478 0.225326 0.234391 0.250996 0.253946 0.266337 0.273927 0.279599 0.287606 0.296326 0.299610 0.302502 0.326427 0.330177 0.335672 0.346262 0.350923 0.380053 0.387893 0.401138 0.408324 0.411864 0.427630 0.432460 0.442610 0.457194 0.469215 0.475685 0.483722 0.488486 0.495779 0.516068 0.528174 0.553585 0.557501 0.567954 0.594951 0.627474 0.670500 0.682584 0.699843 0.718118 0.742886 0.748773 0.757790 0.770855 0.779463 0.794866 0.802354 0.812992 0.822334 0.840920 0.849604 0.866675 0.871991 0.883366 0.932905 0.951662 0.963573 0.976810 0.992723 1.005836 1.021498 1.029718 1.075731 1.094917 1.107016 1.117364 1.140337 1.151291 1.161017 1.175506 1.194044 1.210483 1.243378 1.294382 1.300746 1.398783 1.416708 1.487169 1.606315 1.701557 1.743463 12.546930 22.302952 22.393681 22.461391 22.527623 22.536507 22.599263 22.629024 22.633337 22.654250 22.671550 31.419978 31.441091 41.491435 41.525996 41.550795 29.117405 29.116662 29.116665 22.043075 22.043082 15.959087 15.956189 15.955888 15.956695 15.958379 15.956977 15.956907 15.957508 15.958698 15.957598 2.291916 2.545714 2.589470 2.353686 2.217871 1.466118 1.308592 1.349143 1.588600 1.592568 1.110204 1.818316 1.392531 1.170838 1.470637 1.305426 1.443267 1.606607 1.260979 1.002314 1.070767 1.710930 2.104345 1.451087 2.403748 1.619293 1.691836 1.116476 1.277210 1.340982 1.588320 1.175267 1.313976 1.106577 1.083894 1.237226 1.256228 1.159189 2.088204 2.249292 2.387031 2.255687 2.300482 0.690784 0.631881 2.135115 1.736176 1.805329 2.344614 0.846867 0.663777 0.511694 0.675203 1.371990 1.214967 1.159647 1.222777 1.500669 1.583066 1.143452 1.431466 2.043235 1.280943 1.282162 1.313039 1.722963 1.693325 1.323597 1.286140 1.386704 1.282926 1.192909 1.230097 1.231276 1.408072 1.246592 1.522638 1.427110 1.495280 1.426957 1.779609 1.926384 1.181098 1.433097 2.074256 1.560630 1.678457 1.545221 1.564558 1.610783 1.606066 1.494266 1.742219 1.648475 2.330965 2.217428 2.791498 2.732393 2.198681 2.508888 2.684003 2.544424 2.485235 2.444154 2.659258 2.517796 1.937364 2.038321 2.233260 2.032488 2.231648 2.076307 2.005281 2.247535 2.450451 2.113259 2.401275 2.382618 2.123447 2.371914 2.088646 2.383251 1.659619 2.401767 2.824681 2.351439 2.547438 2.512644 2.804685 2.563638 2.909214 2.629012 2.739386 3.131385 2.835414 2.976986 2.766033 2.938682 2.837834 2.755077 2.603980 2.568716 2.600043 2.657210 2.840772 2.623380 2.709188 2.798951 2.611980 3.041066 2.876687 2.758422 2.896641 2.889905 3.721411 3.413022 3.038004 5.104673 5.186556 5.299765 2.779429 57.395450 57.401485 57.396744 57.410810 57.402094 57.409210 57.390339 57.392279 57.381891 57.374461 80.073759 80.076170 105.846449 105.841851 105.840108 7.244126430243D+02 PT2750.800S 2018-02-16T10:33:19.000+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 I O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.063468 -0.170761 -0.187049 -0.183148 -0.405105 -0.409089 0.125080 -0.494916 -0.382132 -0.351114 0.138388 0.161528 -0.362706 -0.857858 0.156571 -0.710086 0.243138 0.244702 0.246922 0.278173 0.207944 0.213128 0.201906 0.203188 0.298513 0.346786 0.363825 0.363234 0.216464 0.216120 0.224884 0.00000 -10.08452 -10.05460 -10.05357 -9.97586 -9.95534 -9.94248 -9.92317 -9.90876 -9.90291 -9.88949 -1.02648 -0.99913 -0.99713 -0.91157 -0.87522 -0.79021 -0.73293 -0.70909 -0.66525 -0.64945 -0.62768 -0.62562 -0.59203 -0.57535 -0.54318 -0.53294 -0.52708 -0.48035 -0.46683 -0.44284 -0.43364 -0.42398 -0.41816 -0.40940 -0.40069 -0.39770 -0.39261 -0.37919 -0.36770 -0.36190 -0.35382 -0.34695 -0.33423 -0.32250 -0.31686 -0.30360 -0.29311 -0.29224 -0.28222 -0.27882 -0.27680 -0.26107 -0.23873 -0.23270 -0.23084 -0.11188 -0.07868 -0.07354 -0.01793 0.02476 0.03387 0.03540 0.04216 0.05525 0.07044 0.07597 0.08644 0.10157 0.10430 0.10627 0.11542 0.11586 0.12539 0.13112 0.13539 0.13984 0.14712 0.15437 0.16156 0.16547 0.17271 0.17533 0.17900 0.18974 0.19220 0.19984 0.21431 0.21948 0.22533 0.23439 0.25100 0.25395 0.26634 0.27393 0.27960 0.28761 0.29633 0.29961 0.30250 0.32643 0.33018 0.33567 0.34626 0.35092 0.38005 0.38789 0.40114 0.40832 0.41186 0.42763 0.43246 0.44261 0.45719 0.46921 0.47568 0.48372 0.48849 0.49578 0.51607 0.52817 0.55358 0.55750 0.56795 0.59495 0.62747 0.67050 0.68258 0.69984 0.71812 0.74289 0.74877 0.75779 0.77085 0.77946 0.79487 0.80235 0.81299 0.82233 0.84092 0.84960 0.86667 0.87199 0.88337 0.93291 0.95166 0.96357 0.97681 0.99272 1.00584 1.02150 1.02972 1.07573 1.09492 1.10702 1.11736 1.14034 1.15129 1.16102 1.17551 1.19404 1.21048 1.24338 1.29438 1.30075 1.39878 1.41671 1.48717 1.60631 1.70156 1.74346 12.54693 22.30295 22.39368 22.46139 22.52762 22.53651 22.59926 22.62902 22.63334 22.65425 22.67155 31.41998 31.44109 41.49144 41.52600 41.55080 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03665 0.95347 0.90157 0.90792 1.01973 0.61404 0.63558 0.79134 0.02989 0.02991 0.03517 1.13254 0.85912 0.97653 0.86194 1.03459 1.28065 1.05636 0.35561 0.43271 0.21646 1.13253 0.85912 0.97533 0.86462 1.05839 1.17997 1.13411 0.37783 0.36199 0.27571 1.13255 0.85915 0.97922 0.84970 1.03912 1.04510 1.28839 0.35012 0.24343 0.42632 1.15918 0.83105 0.83300 0.71929 1.12219 1.01247 0.99044 0.39517 0.15532 0.15309 1.15918 0.83104 0.83290 0.72151 1.12476 0.99656 1.00307 0.40976 0.08545 0.21105 1.17434 0.81385 0.72408 0.57931 0.89130 0.86644 0.83728 0.04071 0.03467 -0.06103 1.17429 0.81414 0.72209 0.68402 0.81561 0.89413 0.94806 0.03042 0.15306 0.22718 1.17433 0.81409 0.72565 0.65487 0.89801 0.82733 0.92198 0.17267 0.01497 0.16133 1.17428 0.81419 0.72153 0.64098 0.86325 0.87737 0.92002 0.04239 0.13851 0.15882 1.17456 0.81388 0.79079 0.27973 0.73740 0.84729 0.88485 0.13992 0.11121 0.07671 1.17457 0.81391 0.79114 0.28604 0.74059 0.81567 0.91248 0.14760 0.05371 0.10712 1.17430 0.81428 0.72338 0.61772 0.84906 0.88266 0.92050 0.05354 0.13120 0.19057 1.17443 0.81419 0.72127 0.85123 0.85054 0.81302 0.92880 0.25493 0.15140 0.25797 1.17446 0.81445 0.79682 0.12953 0.79425 0.86135 0.84798 0.13670 0.08156 0.20523 1.17426 0.81436 0.72449 0.68785 0.89493 0.88999 0.91701 0.18692 0.18144 0.22606 0.51111 0.24895 0.50971 0.25377 0.51104 0.24466 0.50717 0.21279 0.51377 0.28622 0.51396 0.27710 0.51352 0.28580 0.51342 0.28537 0.51171 0.18629 0.50663 0.15879 0.47933 0.15009 0.47930 0.15075 0.51063 0.27641 0.51066 0.27725 0.51094 0.26760 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 I O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.044740 -0.206518 -0.219597 -0.213099 -0.371200 -0.375281 0.099055 -0.463005 -0.365220 -0.351341 0.143658 0.157169 -0.357205 -0.817781 0.157682 -0.697311 0.239933 0.236525 0.244298 0.280049 0.200010 0.208944 0.200676 0.201206 0.301999 0.334587 0.370584 0.369945 0.212956 0.212088 0.221452 0.00000 -7.18311017e-01 -3.33227505e-01 -1.53710608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8258 -0.8470 -0.3907 2.0502 -110.7639 -125.3162 -119.1154 -2.0032 1.3073 -0.8998 7.6346 -6.9177 -0.7169 -2.0032 1.3073 -0.8998 -102.3583 -198.1728 -48.2706 -70.2223 -63.2229 -8.0935 -19.7211 -88.7433 7.6071 -3.2234 -3235.8329 -4107.2970 -929.2594 -602.0567 -107.3637 -544.9731 -252.1170 -123.2993 -146.9408 -1237.1444 -665.5624 -740.8118 -55.1969 3.9318 -227.2391 0 -735.8138109 3.329E-9 5.585E-5 5.6761027,-5.1431198,-0.5329828,-1.489343,0.9719347,-0.6689687 C01 [X(C10H15I1N2O3)] -0.718311 -0.3332275 -0.1537106 @ -0.000065657 -0.000044637 -0.000047980 0.000002822 0.000019526 -0.000045026 0.000003133 -0.000049934 0.000088267 -0.000013642 -0.000071242 0.000005993 0.000014848 -0.000080976 0.000025721 -0.000014567 -0.000163441 -0.000001861 0.000097523 0.000183235 0.000033359 0.000001013 -0.000078856 -0.000074928 -0.000113382 -0.000166737 -0.000019228 0.000013145 0.000009162 0.000004687 -0.000048589 -0.000025688 -0.000015727 -0.000002816 0.000156812 -0.000007157 0.000028144 -0.000009928 0.000022441 0.000085601 0.000178926 -0.000010062 0.000072292 0.000188349 0.000026323 0.000001895 -0.000009931 -0.000002625 -0.000026470 0.000014833 -0.000029081 0.000025577 0.000005305 -0.000009552 0.000005315 0.000008478 0.000020367 -0.000002994 0.000020363 0.000005435 -0.000004153 0.000004586 0.000033212 0.000004478 -0.000036732 0.000010283 -0.000004963 -0.000009648 -0.000001917 -0.000007326 -0.000006373 -0.000009087 0.000007688 0.000008330 0.000000254 -0.000051374 -0.000066724 -0.000055917 -0.000004178 0.000026777 0.000019477 -0.000012563 0.000023360 0.000008643 -0.000004935 0.000003072 -0.000016433 -0.000009277 -0.000004264 0.000033568 0.000023412 -0.000026002 0.000008550 323.0230699999999 AuxInfo=1/0/N:16,13,10,8,9,14,11,12,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:31IO1O1O1NNCCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s5s7;s3s6s7;s10;s1s9;s4s5s6;s13;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s5;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000257298 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H15IN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.0230699999999 0 1 AuxInfo=1/0/N:16,13,10,8,9,14,11,12,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:31IO1O1O1NNCCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s5s7;s3s6s7;s10;s1s9;s4s5s6;s13;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s5;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22910.inp" -scrdir="/scratch/" chk=000257298-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 000257298 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 31 127 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 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 5 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000091 0.100811 0.030778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.8989197446 191 439 191 60 60 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 0 323.0230699999999 AuxInfo=1/0/N:16,13,10,8,9,14,11,12,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:31IO1O1O1NNCCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s5s7;s3s6s7;s10;s1s9;s4s5s6;s13;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s5;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794228 0.000000 5.066621 4.871490 0.000000 7.886794 4.646024 4.642783 0.000000 6.475490 2.308764 4.104023 2.338345 0.000000 6.143372 4.101704 2.306971 2.338126 2.362545 0.000000 4.601050 2.455141 2.456795 4.245488 2.524039 2.519636 0.000000 5.159058 2.963728 2.973109 5.404030 3.642720 3.655225 1.565053 0.000000 3.096193 2.999412 3.105231 5.181674 3.493143 3.516110 1.590607 2.602250 0.000000 6.693066 3.465311 3.599681 5.301494 3.795009 3.879628 2.611587 1.545113 4.003239 0.000000 5.536632 1.257449 3.773454 3.657168 1.406452 2.846632 1.541869 2.520613 2.482429 3.036943 0.000000 5.129030 3.768862 1.259931 3.657354 2.847787 1.406550 1.536847 2.526947 2.538329 3.126251 2.594179 0.000000 7.494270 4.644141 4.704894 6.790474 5.301815 5.353433 3.978456 2.561369 5.160601 1.546285 4.464482 4.505479 0.000000 2.222901 4.395935 3.058212 6.338502 4.885646 4.342204 2.623767 3.073741 1.532614 4.565352 3.889513 3.120939 5.439243 0.000000 6.816367 3.636706 3.636503 1.254269 1.406138 1.407080 2.991404 4.184073 3.995591 4.239509 2.523446 2.524654 5.768881 5.162589 0.000000 8.998846 5.599457 5.749376 7.202448 5.996142 6.097418 5.183470 3.943943 6.522032 2.572275 5.426160 5.518793 1.543460 6.902107 6.368044 0.000000 4.869001 3.994376 2.637723 6.043734 4.517228 4.011962 2.175573 1.104865 2.849026 2.173146 3.470457 2.692252 2.776082 2.735747 4.831829 4.223119 0.000000 5.047834 2.702148 3.965762 6.103369 4.069085 4.548396 2.171992 1.106233 2.736435 2.181583 2.745757 3.466741 2.811449 3.245793 4.883569 4.239733 1.792567 0.000000 3.176537 3.375112 3.387951 4.776445 3.380724 3.355248 2.213857 3.549890 1.107003 4.812425 2.746803 2.741009 6.097424 2.170755 3.721725 7.378004 3.825486 3.767579 0.000000 3.234432 2.573897 4.124064 5.747784 3.760630 4.360668 2.176734 2.853962 1.104931 4.240395 2.561023 3.466837 5.272979 2.175925 4.579857 6.649913 3.283937 2.547675 1.781323 0.000000 7.046304 4.115653 3.115290 4.833053 3.806815 3.345541 2.847899 2.190005 4.346993 1.109912 3.390582 2.774723 2.174503 4.842117 3.873909 2.801586 2.536475 3.101998 5.010139 4.817851 0.000000 7.179788 2.914835 4.312318 4.958815 3.316530 4.012333 2.871147 2.188399 4.294200 1.108772 2.688745 3.558090 2.174411 5.154878 3.988725 2.785749 3.094107 2.523247 4.994632 4.367289 1.784630 0.000000 7.292419 5.361413 4.485161 7.295669 5.928290 5.587816 4.248903 2.790584 5.283185 2.178637 5.057112 4.586723 1.108808 5.249449 6.241590 2.182127 2.546344 3.153572 6.252884 5.515675 2.518033 3.089033 0.000000 7.396560 4.502904 5.373873 7.384790 5.628052 6.008397 4.253458 2.773632 5.222600 2.177595 4.612717 5.090470 1.108858 5.516246 6.315641 2.181479 3.080610 2.566430 6.225692 5.109186 3.088747 2.530256 1.776465 0.000000 2.706866 4.595922 3.464225 7.021404 5.410757 4.972311 2.960758 2.820325 2.210512 4.301850 4.254561 3.629943 4.888977 1.098528 5.797549 6.407871 2.286144 2.818304 3.107512 2.525799 4.718439 4.994359 4.599810 4.855858 0.000000 2.721465 5.079738 2.429521 6.202556 5.120351 4.048950 2.940026 3.464753 2.214749 4.796062 4.342422 2.860951 5.699156 1.097650 5.096441 7.085593 2.938292 3.924650 2.563473 3.116271 4.827979 5.492616 5.385236 5.966703 1.804052 0.000000 7.204587 2.505553 5.127869 2.533691 1.025776 3.280873 3.447914 4.454938 4.295360 4.480945 2.081810 3.872946 5.912555 5.759006 2.067355 6.471769 5.408036 4.729909 4.122107 4.376223 4.567819 3.795542 6.653221 6.153875 6.270272 6.070808 0.000000 6.685852 5.125964 2.500440 2.532359 3.280457 1.025877 3.442921 4.470688 4.331906 4.599982 3.871892 2.081679 5.987076 4.948053 2.067835 6.626745 4.661929 5.435502 4.091905 5.259941 3.882202 4.819350 6.113625 6.745739 5.605832 4.450104 4.110176 0.000000 9.387242 5.306345 6.254725 6.997130 5.745244 6.224048 5.352733 4.266773 6.732844 2.840108 5.274810 5.811877 2.197707 7.329668 6.246375 1.106132 4.788035 4.447512 7.528762 6.756238 3.174116 2.599721 3.108129 2.544931 6.911729 7.600820 6.056193 6.822296 0.000000 9.306078 6.054655 5.504276 6.898197 6.038261 5.813646 5.348094 4.277963 6.780064 2.839702 5.667851 5.371768 2.198813 7.130638 6.167444 1.106323 4.462048 4.813109 7.550701 7.070574 2.615795 3.146804 2.549253 3.108583 6.734775 7.151263 6.562458 6.190948 1.786814 0.000000 9.640875 6.504605 6.610392 8.306137 7.066432 7.146072 6.115044 4.757062 7.356955 3.534822 6.421004 6.487671 2.200935 7.605160 7.462798 1.105078 4.901731 4.928608 8.274086 7.432266 3.813491 3.803136 2.527059 2.528439 6.990145 7.806283 7.531989 7.654048 1.786416 1.786208 0.000000 C10H15IN2O3 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 0 323.0230699999999 AuxInfo=1/0/N:16,13,10,8,9,14,11,12,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:31IO1O1O1NNCCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s5s7;s3s6s7;s10;s1s9;s4s5s6;s13;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s5;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4528811 0.1607937 0.1374640 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= 7875 NPrTT= 39426 LenC2= 7376 LenP2D= 24589. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.03D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -735.345384847115 -734.845116442206 0.500268404908 -735.489861467807 -0.644745025600 -735.805136033259 -0.315274565452 -735.809857426488 -0.004721393229 -735.813561358555 -0.003703932067 -735.813717001628 -0.000155643073 -735.813762137477 -0.000045135850 -735.813775206142 -0.000013068665 -735.813777141660 -0.000001935518 -735.813777226613 -0.000000084953 -735.813777239539 -0.000000012926 -735.813777242859 -0.000000003320 -735.813777243092 -0.000000000233 -735.813777243115 -0.000000000023 -735.813777243 15 7.244126950977e+02 -3.953223831784e+03 1.372098439699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783127. IVT= 130663 IEndB= 130663 NGot= 939524096 MDV= 771279818 LenX= 771279818 LenY= 771242896 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523591 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171661815. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.19D-15 1.04D-09 XBig12= 2.48D+02 7.19D+00. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.19D-15 1.04D-09 XBig12= 9.95D+01 2.10D+00. 93 vectors produced by pass 2 Test12= 8.19D-15 1.04D-09 XBig12= 3.83D-01 8.54D-02. 93 vectors produced by pass 3 Test12= 8.19D-15 1.04D-09 XBig12= 2.09D-04 2.37D-03. 55 vectors produced by pass 4 Test12= 8.19D-15 1.04D-09 XBig12= 3.56D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 8.19D-15 1.04D-09 XBig12= 4.02D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 8.19D-15 1.04D-09 XBig12= 1.11D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.938 15.231 145.205 -2.993 -0.989 124.324 291.711 51.890 255.568 -7.777 -5.792 251.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.700S 2018-02-16T10:41:59.000+01:00 -18.78824 -18.78721 -18.78580 -14.08578 -14.08553 -10.08453 -10.05460 -10.05356 -9.97585 -9.95534 -9.94248 -9.92316 -9.90875 -9.90291 -9.88949 -1.02648 -0.99913 -0.99713 -0.91158 -0.87523 -0.79021 -0.73292 -0.70909 -0.66525 -0.64945 -0.62768 -0.62562 -0.59203 -0.57535 -0.54319 -0.53294 -0.52708 -0.48035 -0.46683 -0.44283 -0.43364 -0.42398 -0.41816 -0.40939 -0.40069 -0.39770 -0.39261 -0.37919 -0.36770 -0.36190 -0.35383 -0.34695 -0.33423 -0.32250 -0.31686 -0.30359 -0.29310 -0.29224 -0.28222 -0.27882 -0.27680 -0.26107 -0.23873 -0.23270 -0.23082 -0.11187 -0.07868 -0.07355 -0.01793 0.02477 0.03385 0.03541 0.04217 0.05525 0.07043 0.07598 0.08645 0.10158 0.10431 0.10626 0.11542 0.11586 0.12539 0.13111 0.13539 0.13984 0.14711 0.15438 0.16156 0.16547 0.17271 0.17533 0.17899 0.18974 0.19219 0.19983 0.21431 0.21947 0.22532 0.23439 0.25099 0.25394 0.26634 0.27392 0.27959 0.28758 0.29631 0.29961 0.30248 0.32641 0.33019 0.33568 0.34628 0.35093 0.38006 0.38790 0.40114 0.40833 0.41186 0.42763 0.43246 0.44262 0.45720 0.46922 0.47568 0.48373 0.48850 0.49580 0.51612 0.52816 0.55359 0.55750 0.56794 0.59494 0.62748 0.67051 0.68259 0.69985 0.71811 0.74287 0.74878 0.75780 0.77081 0.77943 0.79488 0.80234 0.81297 0.82232 0.84091 0.84961 0.86667 0.87199 0.88337 0.93290 0.95164 0.96358 0.97681 0.99273 1.00583 1.02150 1.02972 1.07573 1.09492 1.10702 1.11737 1.14034 1.15128 1.16104 1.17550 1.19406 1.21048 1.24338 1.29438 1.30075 1.39877 1.41672 1.48717 1.60628 1.70156 1.74347 12.54691 22.30295 22.39368 22.46140 22.52762 22.53651 22.59926 22.62903 22.63334 22.65425 22.67155 31.41997 31.44108 41.49143 41.52599 41.55079 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 I O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.044725 -0.206504 -0.219603 -0.213065 -0.371256 -0.375258 0.099639 -0.463324 -0.365327 -0.351269 0.143544 0.157058 -0.357192 -0.817753 0.157595 -0.697359 0.239978 0.236578 0.244285 0.280048 0.200000 0.208931 0.200676 0.201203 0.301990 0.334586 0.370601 0.369947 0.212975 0.212093 0.221461 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 I O O O N N C C C C C C C C C C 0.044725 -0.206504 -0.219603 -0.213065 -0.000654 -0.005311 0.099639 0.013232 0.159006 0.057661 0.143544 0.157058 0.044688 -0.181178 0.157595 -0.050830 0.00000 7.07034696e-01 -3.78769564e-01 -8.54310481e-02 1.90938415e+02 1.52310377e+01 1.45204644e+02 -2.99340233e+00 -9.88773548e-01 1.24323972e+02 -10.0922 -6.9963 -2.2589 -0.0005 -0.0004 -0.0004 17.3746 32.9887 49.8156 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 17.1170 32.8930 49.8059 60.4009 62.6048 99.3473 114.1098 124.1409 137.7466 142.0926 160.4166 214.5946 222.2660 233.0968 253.4610 295.4204 357.6889 366.2318 376.8566 428.2052 480.0210 483.1997 570.7048 605.3081 635.6230 660.0091 684.7480 721.7952 731.1687 746.2823 752.4867 762.4392 785.8800 794.7861 875.3889 894.2638 920.6878 970.2768 992.0141 999.1328 1014.0801 1058.3350 1068.8342 1080.5209 1112.4789 1138.7751 1174.7787 1203.5831 1214.5055 1238.5180 1260.1900 1289.3902 1296.8666 1305.8610 1312.6819 1332.4064 1340.6898 1356.0447 1364.6156 1377.3527 1378.7168 1391.6738 1448.6460 1456.8249 1464.7389 1470.1283 1474.5105 1478.0796 1486.0351 1610.3420 1647.3805 1680.4470 2959.5358 2971.8163 2975.1771 2999.4304 3003.7508 3004.8688 3030.2516 3066.8807 3070.1925 3074.0697 3076.4926 3078.3370 3165.7244 3515.1340 3517.0190 11.1235 4.6107 4.1299 1.6119 3.7651 3.8336 4.3070 3.0614 5.0012 5.8910 10.2051 3.5759 1.2634 2.2908 3.2567 3.2199 11.6660 4.5851 8.4844 4.3336 9.7009 4.6282 7.0613 5.6455 4.1435 2.6349 2.6503 5.6797 1.1338 1.8552 1.8334 1.5809 1.4054 1.6904 1.7179 1.8889 1.3869 4.0741 3.1140 1.8733 2.8476 2.8518 3.3463 2.5531 2.2053 1.9098 2.0557 1.6539 1.4370 1.7357 1.3332 1.2135 1.3719 1.6619 1.2657 1.3653 1.5850 1.5552 7.6229 1.5438 2.0307 1.2135 1.0854 1.0973 1.0773 1.0910 1.0626 1.0438 1.0796 6.7130 8.3878 5.5694 1.0587 1.0595 1.0362 1.0607 1.0989 1.0591 1.1035 1.1021 1.1007 1.0881 1.0981 1.0738 1.1102 1.0758 1.0780 0.0019 0.0029 0.0060 0.0035 0.0087 0.0223 0.0330 0.0278 0.0559 0.0701 0.1547 0.0970 0.0368 0.0733 0.1233 0.1656 0.8794 0.3623 0.7099 0.4682 1.3170 0.6367 1.3551 1.2187 0.9863 0.6763 0.7322 1.7434 0.3571 0.6088 0.6117 0.5414 0.5114 0.6291 0.7756 0.8900 0.6926 2.2598 1.8056 1.1018 1.7254 1.8820 2.2524 1.7563 1.6081 1.4592 1.6716 1.4116 1.2488 1.5686 1.2475 1.1886 1.3594 1.6698 1.2850 1.4281 1.6786 1.6849 8.3636 1.7256 2.2743 1.3847 1.3421 1.3721 1.3617 1.3892 1.3612 1.3435 1.4047 10.2565 13.4117 9.2664 5.4634 5.5133 5.4041 5.6222 5.8414 5.6345 5.9700 6.1078 6.1130 6.0585 6.1238 5.9950 6.5552 7.8322 7.8566 0.7265 0.5490 0.0539 0.0826 0.5244 0.7681 2.1321 0.0239 0.3021 1.4555 12.7936 0.8166 0.1003 1.3311 3.6553 4.4295 26.4516 16.2791 1.9717 2.6457 17.1096 31.7522 13.4404 8.5741 12.7439 6.6463 18.9756 3.4211 9.0497 9.3128 7.8489 2.4340 2.9071 224.2763 1.9482 4.0405 2.3711 12.3928 1.5356 0.8566 1.0471 3.7399 1.0862 1.9992 10.8227 1.9063 5.8169 11.5766 28.8737 38.3128 29.7412 21.2324 102.9750 160.1902 7.6351 17.6091 105.6280 10.7741 203.1813 2.5196 7.7665 9.4975 19.0763 2.2409 0.4284 10.0918 6.2369 12.9969 14.2233 291.1085 82.5765 622.9503 6.9455 46.9710 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