Gaussian 09 GINC-KIMIK2132 CBGUSER 000078646 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.0691 0 1 AuxInfo=1/0/N:10,6,7,5,8,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;s1;s5;s6;s6;s7;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16220.inp" -scrdir="/scratch/" chk=000078646.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 9 10 8 9 5 8 16 6 9 11 7 12 13 8 14 15 17 18 19 1.3635 1.4311 1.2214 1.2236 1.4356 1.3907 1.0154 1.517 1.4951 1.0936 1.5284 1.0975 1.0941 1.5092 1.0927 1.0944 1.0941 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 4 4 4 6 6 9 5 5 5 7 7 12 6 6 6 8 8 14 2 2 4 1 1 3 1 1 1 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 16 16 6 9 11 9 11 11 7 12 13 12 13 13 8 14 15 14 15 15 4 7 7 3 5 5 17 18 19 18 19 19 115.4461 112.9687 123.8137 123.1664 103.7804 106.7266 109.2917 112.7968 113.7507 110.0334 104.3022 109.3897 114.6198 108.8193 111.9467 107.6353 103.4945 111.8234 111.4208 111.0316 108.7602 110.1134 127.2542 125.3326 107.3837 126.4091 109.533 124.0579 110.2331 108.1176 110.2479 108.7351 110.7159 108.7241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 8 8 8 16 16 16 5 5 16 16 4 4 4 9 9 9 11 11 11 4 4 6 6 11 11 5 5 5 12 12 12 13 13 13 6 6 14 14 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 10 10 10 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 5 17 18 19 6 9 11 6 9 11 2 7 2 7 7 12 13 7 12 13 7 12 13 1 3 1 3 1 3 8 14 15 8 14 15 8 14 15 2 4 2 4 2 4 0.0009 179.972 -61.2823 179.982 61.2511 -17.7177 101.6413 -139.4003 164.8152 -75.8258 43.1326 -177.6569 0.436 -0.1709 177.9219 27.1842 -89.0886 149.9424 -87.9366 155.7906 34.8216 145.8412 29.5684 -91.4006 179.5112 -0.5168 -67.1537 112.8183 61.0365 -118.9915 -26.8966 -146.4781 89.8104 89.773 -29.8085 -153.5201 -151.3847 89.0338 -34.6778 -164.9782 16.8825 -44.8553 137.0054 76.4561 -101.6831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2963 LenP2D= 10762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.97D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00745 0.01069 0.01178 0.01281 0.02166 0.02340 0.03227 0.03571 0.04309 0.05003 0.05289 0.05665 0.06154 0.06697 0.06971 0.07939 0.08529 0.10197 0.10765 0.10803 0.13988 0.15429 0.15777 0.16023 0.16097 0.19786 0.22616 0.23960 0.24981 0.25250 0.27525 0.28129 0.28908 0.30329 0.33855 0.33978 0.34249 0.34334 0.34343 0.34381 0.34404 0.34503 0.34608 0.39337 0.41764 0.45060 0.45666 0.51427 0.90851 0.95425 RFO step: Lambda=-7.15117561D-06. 1 2 3 0.00292752 0.00001404 0.00000000 0.00002332 0.00002186 0.00002186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.63814 2.81029 2.37577 2.35917 2.75951 2.63799 1.92881 2.97223 2.91127 2.08880 2.92233 2.08470 2.07951 2.91024 2.08062 2.08978 2.08351 2.07564 2.08350 2.01927 2.00463 2.14678 2.10548 1.79207 1.95687 1.95942 1.96703 1.92390 1.86627 1.81953 1.89299 1.94393 1.92581 1.99353 1.88588 1.82968 1.98579 1.96404 1.92071 1.88327 1.87789 2.19123 2.22653 1.86515 2.15968 1.91024 2.21304 1.92176 1.82745 1.92053 1.94329 1.90698 1.94279 -0.00991 -3.13020 -1.04966 -3.14034 1.05339 -0.31220 1.80364 -2.37810 3.07287 -1.09447 1.00697 -3.06304 0.05487 -0.15864 2.95926 0.43135 -1.62070 2.58929 -1.67753 2.55361 0.48041 2.52208 0.47004 -1.60316 3.05389 -0.06558 -1.21749 1.94622 0.89920 -2.22027 -0.40910 -2.50836 1.63311 1.62018 -0.47908 -2.62079 -2.53458 1.64935 -0.49237 -2.93157 0.23434 -0.78959 2.37633 1.25477 -1.86251 -0.00040 -0.00071 0.00008 0.00048 0.00036 0.00006 0.00003 -0.00015 0.00009 -0.00001 0.00018 0.00005 0.00011 0.00019 0.00013 -0.00008 0.00007 0.00010 0.00007 0.00020 -0.00002 -0.00005 0.00006 0.00001 -0.00011 0.00006 0.00010 -0.00003 -0.00002 0.00007 -0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00002 -0.00011 0.00008 0.00014 -0.00017 0.00003 -0.00007 0.00011 -0.00003 0.00004 -0.00011 0.00008 0.00009 0.00012 0.00003 -0.00009 -0.00007 -0.00006 0.00018 -0.00022 0.00002 0.00000 0.00000 -0.00008 -0.00002 -0.00008 -0.00009 -0.00003 -0.00009 -0.00028 0.00017 -0.00028 0.00016 -0.00006 -0.00006 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00019 -0.00023 0.00019 -0.00023 0.00019 -0.00022 0.00013 0.00001 -0.00001 0.00014 0.00001 -0.00001 0.00009 -0.00004 -0.00006 0.00024 -0.00022 0.00020 -0.00025 0.00022 -0.00024 -0.00034 -0.00077 -0.00049 -0.00029 0.00060 0.00034 -0.00003 -0.00043 0.00024 -0.00003 0.00041 -0.00003 0.00000 0.00002 -0.00010 -0.00017 0.00003 0.00004 0.00005 0.00063 -0.00017 0.00018 0.00007 -0.00010 0.00018 -0.00084 0.00046 -0.00011 0.00036 0.00037 0.00014 0.00139 -0.00100 -0.00006 -0.00081 0.00050 -0.00079 -0.00018 0.00084 -0.00074 0.00036 0.00051 -0.00034 0.00008 0.00016 0.00040 -0.00040 0.00061 -0.00014 0.00052 -0.00078 0.00049 -0.00073 0.00421 -0.00527 -0.00085 -0.00017 0.00050 -0.00285 -0.00227 -0.00225 -0.00458 -0.00400 -0.00399 -0.00725 0.00475 -0.00549 0.00651 -0.00032 0.00058 0.00063 -0.00072 0.00018 0.00023 -0.00142 -0.00052 -0.00047 0.00650 -0.00337 0.00679 -0.00307 0.00718 -0.00268 0.00281 0.00188 0.00214 0.00272 0.00178 0.00205 0.00087 -0.00007 0.00020 0.00773 -0.00462 0.00755 -0.00480 0.00803 -0.00431 -0.00065 -0.00111 0.00019 0.00058 0.00045 -0.00009 0.00009 -0.00041 -0.00006 -0.00001 0.00049 0.00018 0.00027 0.00036 0.00031 -0.00001 0.00011 0.00032 0.00008 0.00047 0.00016 -0.00080 0.00010 0.00011 -0.00071 0.00047 -0.00063 0.00047 0.00029 0.00050 0.00026 -0.00110 0.00101 -0.00071 0.00009 0.00009 -0.00026 0.00057 -0.00059 0.00017 0.00001 -0.00058 0.00049 0.00010 -0.00002 -0.00037 0.00042 -0.00014 0.00127 -0.00012 -0.00010 -0.00071 -0.00013 0.00027 -0.00100 0.00137 0.00083 0.00032 0.00024 -0.00081 -0.00061 0.00266 0.00161 0.00182 0.00065 0.00114 -0.00185 -0.00136 -0.00152 -0.00306 -0.00268 -0.00042 -0.00195 -0.00158 -0.00069 -0.00223 -0.00185 -0.00516 -0.00647 -0.00590 -0.00721 -0.00551 -0.00681 0.00215 0.00296 0.00270 0.00319 0.00400 0.00374 0.00357 0.00438 0.00412 -0.00163 -0.00212 -0.00221 -0.00269 -0.00243 -0.00291 -0.00099 -0.00188 -0.00030 0.00028 0.00104 0.00024 0.00005 -0.00083 0.00018 -0.00004 0.00092 0.00016 0.00027 0.00038 0.00021 -0.00019 0.00014 0.00036 0.00012 0.00111 0.00003 -0.00048 0.00029 -0.00002 -0.00051 -0.00036 -0.00016 0.00036 0.00065 0.00086 0.00040 0.00031 0.00001 -0.00077 -0.00071 0.00056 -0.00104 0.00040 0.00028 -0.00056 0.00037 -0.00006 0.00016 0.00011 0.00013 0.00003 0.00002 0.00047 0.00114 0.00041 -0.00088 -0.00021 -0.00085 0.00448 -0.00627 0.00052 0.00066 0.00082 -0.00262 -0.00308 -0.00286 -0.00193 -0.00240 -0.00218 -0.00659 0.00591 -0.00737 0.00513 -0.00184 -0.00248 -0.00205 -0.00113 -0.00178 -0.00135 -0.00211 -0.00275 -0.00232 0.00134 -0.00983 0.00088 -0.01029 0.00167 -0.00950 0.00497 0.00485 0.00484 0.00591 0.00579 0.00578 0.00445 0.00432 0.00432 0.00609 -0.00673 0.00534 -0.00748 0.00560 -0.00722 2.63715 2.80840 2.37547 2.35946 2.76055 2.63822 1.92886 2.97141 2.91145 2.08876 2.92325 2.08485 2.07978 2.91061 2.08083 2.08959 2.08365 2.07599 2.08363 2.02037 2.00465 2.14630 2.10578 1.79205 1.95636 1.95906 1.96687 1.92427 1.86692 1.82039 1.89339 1.94424 1.92583 1.99276 1.88517 1.83025 1.98476 1.96444 1.92098 1.88270 1.87826 2.19117 2.22670 1.86526 2.15981 1.91027 2.21306 1.92223 1.82858 1.92094 1.94242 1.90676 1.94194 -0.00543 -3.13647 -1.04914 -3.13967 1.05420 -0.31481 1.80057 -2.38096 3.07094 -1.09687 1.00479 -3.06962 0.06077 -0.16601 2.96438 0.42950 -1.62318 2.58724 -1.67867 2.55183 0.47907 2.51998 0.46729 -1.60547 3.05523 -0.07541 -1.21661 1.93593 0.90087 -2.22977 -0.40413 -2.50351 1.63796 1.62609 -0.47329 -2.61501 -2.53013 1.65367 -0.48805 -2.92548 0.22761 -0.78425 2.36884 1.26037 -1.86972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000707 0.000155 0.008758 0.002930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.520609e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 9 10 8 9 5 8 16 6 9 11 7 12 13 8 14 15 17 18 19 1.396 1.4871 1.2572 1.2484 1.4603 1.396 1.0207 1.5728 1.5406 1.1053 1.5464 1.1032 1.1004 1.54 1.101 1.1059 1.1025 1.0984 1.1025 -DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 9 5 5 8 4 4 4 6 6 9 5 5 5 7 7 12 6 6 6 8 8 14 2 2 4 1 1 3 1 1 1 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 16 16 6 9 11 9 11 11 7 12 13 12 13 13 8 14 15 14 15 15 4 7 7 3 5 5 17 18 19 18 19 19 115.6954 114.8568 123.0013 120.6354 102.6778 112.1204 112.2665 112.7024 110.2316 106.9295 104.2513 108.4603 111.379 110.3409 114.2209 108.0527 104.8331 113.7777 112.5311 110.0483 107.9032 107.5952 125.5482 127.571 106.865 123.7405 109.4489 126.7978 110.1089 104.7051 110.0385 111.3426 109.2617 111.3139 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 10 9 9 9 8 8 8 16 16 16 5 5 16 16 4 4 4 9 9 9 11 11 11 4 4 6 6 11 11 5 5 5 12 12 12 13 13 13 6 6 14 14 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 10 10 10 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 5 17 18 19 6 9 11 6 9 11 2 7 2 7 7 12 13 7 12 13 7 12 13 1 3 1 3 1 3 8 14 15 8 14 15 8 14 15 2 4 2 4 2 -0.5678 -179.3473 -60.141 -179.9281 60.3546 -17.8877 103.3412 -136.2551 176.0627 -62.7084 57.6952 -175.4991 3.1436 -9.0896 169.5531 24.7143 -92.8592 148.3555 -96.1156 146.3109 27.5257 144.5047 26.9312 -91.854 174.9748 -3.7577 -69.7571 111.5104 51.5204 -127.2122 -23.4398 -143.7184 93.5705 92.8294 -27.4492 -150.1603 -145.2209 94.5006 -28.2106 -167.9668 13.4266 -45.24 136.1534 71.8928 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 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5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85935 0.94869 0.86937 1.01465 1.21076 1.23008 0.14647 0.39629 0.42524 1.13244 0.85926 0.97202 0.82897 1.06474 1.17216 1.17315 0.25572 0.35749 0.39807 1.13250 0.85916 0.97762 0.83870 1.28633 1.05971 1.04774 0.42994 0.22441 0.34194 1.15912 0.83120 0.82565 0.67336 1.00458 1.04954 1.07918 0.16311 0.25158 0.30613 1.17424 0.81403 0.73608 0.59031 0.83345 0.86825 0.95310 0.02152 0.04509 0.19276 1.17422 0.81423 0.72615 0.61604 0.90999 0.88769 0.89655 0.16689 0.12213 0.14917 1.17418 0.81423 0.72837 0.61555 0.90712 0.89553 0.91433 0.16970 0.15737 0.15656 1.17453 0.81415 0.79457 0.20183 0.83915 0.85980 0.80346 0.07271 0.14380 0.14712 1.17455 0.81390 0.81006 0.18805 0.85124 0.84893 0.78115 0.04682 0.09587 0.15335 1.17427 0.81435 0.75086 0.66005 0.79160 0.94999 0.92799 0.10840 0.17811 0.16583 0.51734 0.20088 0.51692 0.23495 0.51490 0.23320 0.51330 0.22835 0.51289 0.22987 0.49113 0.18098 0.51410 0.24336 0.51574 0.24490 0.51383 0.24331 4.7063 -3.0642 1.4140 5.7912 -63.8054 -61.0130 -53.8134 5.7556 -4.2739 4.4720 -4.2614 -1.4691 5.7305 5.7556 -4.2739 4.4720 85.4114 -0.8239 5.8359 -8.6371 -13.5520 -0.5838 -1.9247 5.0151 7.2050 -1.9960 -1417.2947 -350.4349 -175.7297 58.4229 -43.7931 -9.1925 4.6560 3.0969 -0.2703 -301.0893 -265.3335 -83.4995 16.1660 -0.4247 -5.1293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:10,6,7,5,8,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;s1;s5;s6;s6;s7;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.724031 0.000000 2.333147 4.470753 0.000000 3.693273 2.360073 2.861141 0.000000 2.398867 3.607727 2.497202 1.460268 0.000000 3.056356 3.666725 3.542848 2.369459 1.572837 0.000000 4.186637 2.512638 3.863617 2.359622 2.462276 1.546431 0.000000 4.549309 1.257202 3.615612 1.395962 2.407249 2.445919 1.540032 0.000000 1.396046 4.467654 1.248421 2.489980 1.540579 2.591824 3.348599 3.373062 0.000000 1.487139 6.836892 2.750910 4.925960 3.784330 4.425113 5.392803 5.743331 2.441492 0.000000 2.556367 4.395105 3.195236 2.139482 1.105345 2.213148 3.362931 3.256293 2.141706 3.976802 0.000000 3.741422 4.098323 4.497809 2.881457 2.188526 1.103173 2.189624 2.973200 3.453058 5.179822 2.354939 0.000000 2.691915 4.575840 3.647700 3.290884 2.224105 1.100431 2.235776 3.376386 2.661660 3.906036 2.783216 1.783350 0.000000 5.145650 2.795601 4.964557 3.200209 3.386458 2.230842 1.101016 2.178642 4.409004 6.382929 4.131684 2.422887 2.853666 0.000000 4.243000 2.907365 3.691698 2.986936 3.019674 2.219231 1.105864 2.154464 3.421176 5.216366 4.048068 3.079930 2.471475 1.780812 0.000000 4.153284 2.655198 2.987109 1.020683 2.190382 3.359223 3.327495 2.107752 2.896560 5.252212 2.602411 3.815016 4.236599 4.132860 3.862559 0.000000 2.134155 6.771722 2.738905 5.152907 4.146037 4.586587 5.306809 5.751084 2.732384 1.102544 4.590051 5.478074 3.981488 6.292140 4.907965 5.534227 0.000000 2.060898 7.706920 3.813640 5.737238 4.457050 4.921481 6.052388 6.554366 3.317699 1.098380 4.476560 5.531883 4.261976 6.962538 5.925435 6.122304 1.817559 0.000000 2.133267 7.082766 2.734128 5.105663 4.138562 5.082811 5.983703 6.071124 2.732846 1.102543 4.243064 5.830010 4.744264 7.027556 5.846076 5.217982 1.798115 1.817247 0.000000 3.0744034 0.7649853 0.6890157 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2939 LenP2D= 10619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.48D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -513.586327581612 -513.456744069698 0.129583511914 -513.755415144514 -0.298671074816 -513.783515761464 -0.028100616950 -513.830462924997 -0.046947163532 -513.834700606620 -0.004237681624 -513.835265916152 -0.000565309532 -513.835333755412 -0.000067839260 -513.835335982906 -0.000002227493 -513.835249548224 0.000086434682 -513.835249562948 -0.000000014724 -513.835249675700 -0.000000112752 -513.835249712301 -0.000000036602 -513.835249732462 -0.000000020160 -513.835249732789 -0.000000000327 -513.835249732806 -0.000000000018 -513.835249732820 -0.000000000014 -513.835249733 17 5.123317615083e+02 -2.307867336542e+03 7.293614851470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688003. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85161274e+00 -1.20556159e+00 5.56311187e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002282922 -0.017138685 0.007531718 -0.046268565 0.030729494 -0.006448280 0.008697430 0.034834237 -0.018506904 -0.026642444 -0.001464543 0.005962420 0.000599770 0.010335449 0.016286665 -0.003493346 -0.024494891 -0.006489597 0.005206298 -0.009505117 0.000899342 0.025887638 -0.009351687 0.006507072 0.000643222 -0.019067568 0.011283243 0.023240256 0.004266178 -0.009906418 0.007514154 -0.007000543 0.004603568 -0.000358062 -0.003041970 0.003753320 0.006681006 -0.000682898 0.001750051 -0.004800301 -0.000324136 -0.004513489 -0.000706271 0.001260747 -0.007715224 -0.000324792 0.003893498 -0.001286324 -0.000403390 0.005154538 -0.005551899 0.000915704 -0.005783673 0.002292715 0.001328769 0.007381571 -0.000451978 0.046268565 0.012860970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.849808509662 -513.850149905601 -0.000341395939 -513.850139780500 0.000010125101 -513.850152598904 -0.000012818404 -513.850090579955 0.000062018949 -513.850090192027 0.000000387929 -513.850090807567 -0.000000615540 -513.850090810970 -0.000000003403 -513.850090851593 -0.000000040624 -513.850090851857 -0.000000000263 -513.850090851907 -0.000000000050 -513.850090851922 -0.000000000015 -513.850090851918 0.000000000004 -513.850090852 13 5.115330311029e+02 -2.275985922030e+03 7.139425925346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685468. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.823859 -18.778390 -18.733043 -14.029748 -10.041643 -10.001381 -9.975331 -9.964036 -9.925889 -9.913609 -1.024579 -0.949346 -0.945438 -0.867702 -0.726792 -0.699787 -0.653830 -0.575822 -0.542401 -0.529797 -0.480444 -0.463310 -0.435068 -0.422420 -0.413763 -0.394339 -0.386351 -0.378557 -0.368013 -0.354414 -0.339080 -0.328190 -0.322483 -0.303481 -0.274097 -0.244969 -0.223091 -0.200566 -0.064025 -0.020315 0.024154 0.054205 0.081797 0.094080 0.095529 0.100673 0.126250 0.132928 0.142325 0.159299 0.162659 0.166141 0.181039 0.194254 0.206660 0.213938 0.218457 0.227165 0.248396 0.264817 0.272963 0.282895 0.300317 0.315269 0.317084 0.351476 0.362122 0.370825 0.377220 0.395366 0.408185 0.411322 0.436085 0.463107 0.491269 0.504811 0.517958 0.562580 0.597656 0.650539 0.682352 0.707299 0.728461 0.749033 0.776338 0.805127 0.821392 0.828616 0.842493 0.865980 0.890235 0.911686 0.951038 0.966706 0.994206 1.035261 1.069478 1.088127 1.099655 1.114685 1.130791 1.184984 1.286303 1.355027 1.409516 1.634552 1.669599 1.703800 22.349898 22.426364 22.488679 22.552098 22.600774 22.640869 31.464165 41.484223 41.523437 41.555982 29.116151 29.116982 29.117592 22.045528 15.956716 15.958462 15.958228 15.958568 15.957649 15.956165 2.489819 2.650781 2.627520 2.032753 1.580095 1.609353 1.695059 1.500971 1.466908 1.761982 1.354201 1.513368 1.449110 1.506454 1.767136 1.560265 1.497639 1.408382 1.436984 1.357693 2.105965 1.588408 1.987546 1.561353 2.305032 2.409331 2.062085 2.338281 2.277698 2.146532 2.035094 1.360304 1.336837 1.205826 1.304821 1.087567 1.607593 1.527741 1.865720 1.177264 1.285596 1.630712 1.634956 1.520663 1.452030 1.494204 1.566850 1.608966 1.334386 1.476233 1.821431 1.691856 1.935915 1.277822 1.887328 1.477477 2.163119 2.558569 2.604993 1.636444 1.684652 2.323005 1.722361 1.982012 3.018401 2.159488 2.940133 2.799980 2.270934 2.298380 2.201380 2.578870 2.550778 2.537207 2.616853 2.618280 2.812670 2.831351 2.791488 2.835677 3.007372 2.862948 3.011013 3.024220 2.639987 2.538677 2.656884 2.670119 2.638659 2.830182 2.768719 2.759138 3.127478 2.945234 3.439736 5.071571 5.128581 5.355068 57.410993 57.404285 57.391215 57.406639 57.391837 57.375265 80.075327 105.849781 105.841611 105.845005 5.115330311029D+02 PT505.100S 2017-06-13T08:26:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.233211 -0.214011 -0.198051 -0.343454 -0.228825 -0.463057 -0.532939 0.148867 0.236083 -0.521451 0.281778 0.248133 0.251898 0.258357 0.257245 0.327893 0.242535 0.239355 0.242853 0.00000 -10.00138 -9.97533 -9.96404 -9.92589 -9.91361 -1.02458 -0.94935 -0.94544 -0.86770 -0.72679 -0.69979 -0.65383 -0.57582 -0.54240 -0.52980 -0.48044 -0.46331 -0.43507 -0.42242 -0.41376 -0.39434 -0.38635 -0.37856 -0.36801 -0.35441 -0.33908 -0.32819 -0.32248 -0.30348 -0.27410 -0.24497 -0.22309 -0.20057 -0.06402 -0.02032 0.02415 0.05420 0.08180 0.09408 0.09553 0.10067 0.12625 0.13293 0.14232 0.15930 0.16266 0.16614 0.18104 0.19425 0.20666 0.21394 0.21846 0.22717 0.24840 0.26482 0.27296 0.28290 0.30032 0.31527 0.31708 0.35148 0.36212 0.37082 0.37722 0.39537 0.40819 0.41132 0.43609 0.46311 0.49127 0.50481 0.51796 0.56258 0.59766 0.65054 0.68235 0.70730 0.72846 0.74903 0.77634 0.80513 0.82139 0.82862 0.84249 0.86598 0.89023 0.91169 0.95104 0.96671 0.99421 1.03526 1.06948 1.08813 1.09965 1.11469 1.13079 1.18498 1.28630 1.35503 1.40952 1.63455 1.66960 1.70380 22.34990 22.42636 22.48868 22.55210 22.60077 22.64087 31.46417 41.48422 41.52344 41.55598 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 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 -18.82386 -18.77839 -18.73304 -14.02975 -10.04164 -10.00138 -9.97533 -9.96404 -9.92589 -9.91361 -1.02458 -0.94935 -0.94544 -0.86770 -0.72679 -0.69979 -0.65383 -0.57582 -0.54240 -0.52980 -0.48044 -0.46331 -0.43507 -0.42242 -0.41376 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13241 0.85928 0.95212 0.89068 0.98623 1.19878 1.22773 0.16668 0.40900 0.44579 1.13252 0.85919 0.97543 0.84799 1.05478 1.15632 1.16744 0.26984 0.36503 0.41071 1.13255 0.85913 0.97978 0.84939 1.29084 1.04764 1.03381 0.44158 0.23961 0.34182 1.15918 0.83117 0.82729 0.69528 0.97874 1.03669 1.09548 0.14783 0.25430 0.32970 1.17434 0.81409 0.73114 0.61830 0.81462 0.85104 0.93673 0.01443 0.04188 0.17791 1.17429 0.81424 0.72628 0.63658 0.89443 0.87110 0.89332 0.14349 0.12786 0.16281 1.17424 0.81426 0.72670 0.63551 0.89320 0.88453 0.91097 0.14640 0.15848 0.16830 1.17462 0.81417 0.79563 0.23144 0.82933 0.84807 0.78376 0.06831 0.14502 0.15218 1.17469 0.81393 0.81052 0.24627 0.83893 0.82530 0.76118 0.05172 0.09295 0.15585 1.17437 0.81433 0.75236 0.67374 0.74996 0.94942 0.92802 0.10353 0.17974 0.17351 0.51169 0.21943 0.51428 0.24018 0.51226 0.24214 0.50950 0.23482 0.50751 0.23873 0.48882 0.18401 0.50976 0.24547 0.51281 0.25014 0.50953 0.24482 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.268709 -0.239230 -0.216135 -0.355665 -0.174481 -0.444406 -0.512594 0.157474 0.228643 -0.498994 0.268872 0.245541 0.245607 0.255673 0.253754 0.327175 0.244768 0.237057 0.245650 0.00000 1.91275140e+00 -1.20571955e+00 4.23135644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8617 -3.0646 1.0755 5.8468 -64.4372 -60.6637 -54.8993 5.9120 -2.8722 4.3738 -4.4371 -0.6637 5.1008 5.9120 -2.8722 4.3738 101.8755 -1.2330 2.6163 -7.9305 -15.8826 -4.1368 -1.7705 3.9668 7.9990 -1.2440 -1574.1063 -359.1708 -171.2241 62.5811 -31.2330 -17.2066 2.9742 11.0162 -2.6918 -328.3624 -289.0639 -84.1965 13.2226 2.8659 -7.6106 0 -513.8500909 3.282E-9 3.857E-4 -3.2988749,-0.4934105,3.7922854,4.3954107,-2.1353756,3.2518409 C01 [X(C6H9N1O3)] 1.9127514 -1.2057195 0.4231356 @ 0.000158308 0.000479760 -0.000568180 -0.000337073 -0.000275235 0.000491285 -0.000110434 0.000237859 -0.000601361 -0.000499723 0.000055989 0.000235802 0.000046926 -0.000756047 -0.000174175 0.000093140 0.000236653 0.000291272 -0.000241937 -0.000378496 0.000084104 0.000757547 0.001030453 -0.001199613 0.000580995 -0.000074572 0.001110215 -0.000795412 -0.000435029 0.000388527 0.000085032 0.000026879 -0.000034490 0.000009706 -0.000091513 -0.000012002 0.000055443 -0.000049885 -0.000093346 -0.000022600 -0.000174834 0.000007772 -0.000077287 0.000112087 0.000104237 0.000054275 -0.000021284 0.000101129 0.000060308 0.000043621 -0.000077835 0.000130992 -0.000027348 -0.000050303 0.000051793 0.000060941 -0.000003039 134.0691 AuxInfo=1/0/N:10,6,7,5,8,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;s1;s5;s6;s6;s7;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078646 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:10,6,7,5,8,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;s1;s5;s6;s6;s7;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6267.inp" -scrdir="/scratch/" chk=000078646-Freq.chk nprocshared=8 mem=31GB #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 000078646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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| 0.001204 0.000383 0.185765 0.039021 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.249742e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.6602147348 118 276 118 38 38 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:10,6,7,5,8,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;s1;s5;s6;s6;s7;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.724032 0.000000 2.333147 4.470753 0.000000 3.693272 2.360074 2.861142 0.000000 2.398867 3.607727 2.497202 1.460268 0.000000 3.056357 3.666724 3.542848 2.369458 1.572837 0.000000 4.186638 2.512638 3.863617 2.359622 2.462275 1.546430 0.000000 4.549309 1.257203 3.615613 1.395962 2.407249 2.445919 1.540032 0.000000 1.396047 4.467653 1.248421 2.489979 1.540578 2.591824 3.348598 3.373061 0.000000 1.487139 6.836892 2.750909 4.925960 3.784330 4.425113 5.392803 5.743330 2.441492 0.000000 2.556367 4.395105 3.195236 2.139481 1.105345 2.213148 3.362931 3.256292 2.141706 3.976802 0.000000 3.741423 4.098323 4.497810 2.881456 2.188526 1.103174 2.189624 2.973200 3.453058 5.179822 2.354939 0.000000 2.691915 4.575840 3.647701 3.290883 2.224105 1.100431 2.235775 3.376385 2.661660 3.906036 2.783216 1.783351 0.000000 5.145650 2.795601 4.964557 3.200209 3.386457 2.230842 1.101015 2.178641 4.409004 6.382928 4.131684 2.422888 2.853665 0.000000 4.243001 2.907364 3.691698 2.986936 3.019674 2.219231 1.105864 2.154463 3.421176 5.216366 4.048068 3.079931 2.471475 1.780811 0.000000 4.153284 2.655199 2.987110 1.020683 2.190382 3.359223 3.327495 2.107752 2.896560 5.252212 2.602410 3.815017 4.236599 4.132860 3.862560 0.000000 2.134155 6.771722 2.738905 5.152907 4.146037 4.586587 5.306809 5.751084 2.732385 1.102544 4.590051 5.478075 3.981488 6.292140 4.907966 5.534227 0.000000 2.060898 7.706921 3.813640 5.737239 4.457050 4.921481 6.052388 6.554367 3.317700 1.098381 4.476560 5.531884 4.261976 6.962537 5.925436 6.122304 1.817559 0.000000 2.133267 7.082767 2.734128 5.105663 4.138562 5.082811 5.983703 6.071124 2.732847 1.102543 4.243064 5.830010 4.744264 7.027556 5.846076 5.217982 1.798115 1.817248 0.000000 C6H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:10,6,7,5,8,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s5;s1;s5;s6;s6;s7;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 3.0744037 0.7649853 0.6890157 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= 3081 NPrTT= 15813 LenC2= 2939 LenP2D= 10619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.48D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -513.601200896610 -513.396507962047 0.204692934564 -513.766899742410 -0.370391780364 -513.819880008784 -0.052980266374 -513.843413222964 -0.023533214180 -513.849321290379 -0.005908067415 -513.850057153563 -0.000735863184 -513.850131506485 -0.000074352922 -513.850135000321 -0.000003493836 -513.850067121953 0.000067878368 -513.850066954135 0.000000167818 -513.850067290616 -0.000000336481 -513.850067329127 -0.000000038511 -513.850067356812 -0.000000027685 -513.850067357594 -0.000000000781 -513.850067357650 -0.000000000057 -513.850067357688 -0.000000000038 -513.850067357682 0.000000000006 -513.850067358 18 5.115331551847e+02 -2.275986128593e+03 7.139426913163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25685664. IVT= 62208 IEndB= 62208 NGot= 4160749568 MDV= 4136036630 LenX= 4136036630 LenY= 4136022265 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25679837. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.07D-15 1.67D-09 XBig12= 1.14D+02 6.06D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.07D-15 1.67D-09 XBig12= 5.36D+01 2.90D+00. 57 vectors produced by pass 2 Test12= 5.07D-15 1.67D-09 XBig12= 2.18D-01 5.72D-02. 57 vectors produced by pass 3 Test12= 5.07D-15 1.67D-09 XBig12= 1.67D-04 1.28D-03. 35 vectors produced by pass 4 Test12= 5.07D-15 1.67D-09 XBig12= 1.68D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 5.07D-15 1.67D-09 XBig12= 1.27D-12 1.33D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.67D-09 XBig12= 2.92D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.186 -5.509 71.825 -4.908 0.301 60.998 152.790 -21.818 132.506 -18.241 11.778 105.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345S 2017-06-13T08:26:58.000+02:00 -18.82385 -18.77839 -18.73304 -14.02974 -10.04164 -10.00138 -9.97533 -9.96404 -9.92589 -9.91361 -1.02458 -0.94934 -0.94544 -0.86770 -0.72679 -0.69979 -0.65383 -0.57582 -0.54240 -0.52979 -0.48044 -0.46331 -0.43507 -0.42242 -0.41376 -0.39434 -0.38635 -0.37856 -0.36801 -0.35441 -0.33908 -0.32819 -0.32248 -0.30348 -0.27409 -0.24497 -0.22309 -0.20057 -0.06402 -0.02032 0.02416 0.05421 0.08180 0.09408 0.09554 0.10067 0.12625 0.13293 0.14233 0.15930 0.16266 0.16614 0.18104 0.19427 0.20666 0.21394 0.21845 0.22717 0.24840 0.26482 0.27296 0.28289 0.30031 0.31530 0.31710 0.35149 0.36213 0.37083 0.37722 0.39538 0.40821 0.41135 0.43608 0.46310 0.49127 0.50482 0.51796 0.56259 0.59766 0.65054 0.68235 0.70730 0.72848 0.74903 0.77634 0.80515 0.82140 0.82862 0.84250 0.86598 0.89024 0.91168 0.95104 0.96670 0.99421 1.03526 1.06948 1.08813 1.09966 1.11469 1.13080 1.18498 1.28631 1.35504 1.40952 1.63456 1.66960 1.70381 22.34990 22.42637 22.48869 22.55210 22.60078 22.64087 31.46417 41.48423 41.52344 41.55598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.268734 -0.239249 -0.216163 -0.355598 -0.174537 -0.444374 -0.512622 0.157491 0.228726 -0.498988 0.268858 0.245524 0.245601 0.255684 0.253755 0.327165 0.244757 0.237054 0.245650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.268734 -0.239249 -0.216163 -0.028433 0.094320 0.046751 -0.003183 0.157491 0.228726 0.228474 0.00000 -1.88089678e+00 1.21478411e+00 5.27053675e-01 9.81862969e+01 -5.50867177e+00 7.18247761e+01 -4.90815554e+00 3.01128932e-01 6.09982640e+01 -15.4787 -13.7289 -10.9668 -0.0012 -0.0010 0.0005 9.0594 63.7076 88.0629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.9815 63.6712 88.0488 102.7121 149.6224 204.1261 280.5907 316.0379 366.4342 456.1127 495.3234 579.2616 615.8027 632.6712 682.3881 752.5255 797.6565 837.6387 873.4119 915.3445 955.4308 1006.9859 1041.7316 1108.2786 1111.7183 1126.3429 1146.9008 1156.7046 1173.1285 1231.7659 1263.0517 1277.2989 1323.0703 1339.7200 1384.6256 1420.1325 1452.2886 1454.3797 1463.1861 1479.2014 1651.9083 1676.0835 3008.5701 3018.1464 3019.7510 3039.2682 3097.1841 3112.5319 3112.9659 3155.6005 3573.9502 5.8435 4.9103 1.0826 3.3606 2.6271 3.9483 3.2387 5.6406 5.7645 4.5957 1.6361 2.8495 3.5518 2.7702 4.9027 3.9693 3.0797 3.4718 3.2631 2.9602 3.7183 2.2690 2.0145 1.7948 1.3807 3.1653 1.4272 1.4624 1.4181 1.6746 1.9858 1.4266 1.4267 1.7035 1.8211 1.1752 1.0505 1.0852 1.0506 1.0889 9.9298 8.8409 1.0295 1.0808 1.0660 1.0669 1.0978 1.1047 1.1036 1.1052 1.0785 0.0005 0.0117 0.0049 0.0209 0.0347 0.0969 0.1502 0.3319 0.4560 0.5633 0.2365 0.5633 0.7936 0.6533 1.3451 1.3244 1.1545 1.4352 1.4666 1.4613 1.9998 1.3556 1.2880 1.2988 1.0054 2.3660 1.1061 1.1528 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