Gaussian 09 GINC-KIMIK2133 CBGUSER 000058751 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10719999999992 1 1 AuxInfo=1/0/N:10,11,12,9,13,8,14,6,4,5,7,3,1,2/E:(1,2,3)(13,14)/CRV:7.3,9.2,12.4,13.1,14.1/rA:32O1O1N4N2NNNCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s5;s3;s8;s3;s3;s3;s4s9;s4s5s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11475.inp" -scrdir="/scratch/" chk=000058751.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 000058751 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 7 7 8 10 11 12 13 14 7 14 30 14 31 32 9 15 16 13 17 18 19 20 21 22 23 24 25 26 27 28 29 1.2355 1.2348 1.522 1.5219 1.522 1.5218 1.4637 1.2962 1.3717 1.3965 1.0171 1.3839 1.0136 1.0142 1.5232 1.0963 1.0961 1.5245 1.0944 1.0931 1.0941 1.0951 1.0927 1.094 1.0941 1.0942 1.0939 1.0925 1.095 1.0969 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 11 13 7 7 14 14 14 31 1 1 2 3 3 3 9 9 15 8 8 8 13 13 17 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 9 9 28 4 4 5 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 11 12 11 12 12 14 14 30 30 31 32 32 2 5 5 9 15 16 15 16 16 13 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 28 29 28 29 29 5 6 6 109.4724 109.4632 109.4783 109.4738 109.4686 109.471 117.7117 123.2989 120.5676 116.1334 122.3132 121.201 116.4856 125.986 114.2971 119.7168 109.0465 107.7901 107.4743 111.5768 111.9033 108.8828 112.155 111.5235 112.0926 106.7301 106.1878 107.8163 108.8239 107.8865 110.3549 109.7998 111.5468 108.3581 108.3716 108.7141 108.3977 110.3767 110.5585 110.3551 108.8395 110.4258 107.8865 111.507 109.7913 108.3208 109.8303 110.4789 110.3219 109.2509 108.3509 108.5625 124.8321 125.591 109.5769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 14 14 14 13 13 14 14 30 30 7 7 30 30 31 31 32 32 3 3 3 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 7 7 7 7 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 15 16 9 15 16 9 15 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 28 29 5 6 1 2 1 2 4 6 4 6 4 5 4 5 13 17 18 13 17 18 13 17 18 4 28 29 4 28 29 4 28 29 58.8222 -179.8885 -62.6727 178.8211 -59.8895 57.3262 -61.1797 60.1097 177.3254 49.3325 168.415 -73.3736 -70.6599 48.4225 166.634 169.3403 -71.5773 46.6342 59.8824 179.874 -60.1452 179.8804 -60.1279 59.8529 -60.1213 59.8704 179.8512 -49.1616 73.5508 -168.2426 -169.1658 -46.4534 71.7532 70.8328 -166.4548 -48.2483 177.8492 -61.566 58.4791 179.9994 -0.0026 -179.9359 0.125 -0.0249 -179.964 -0.068 179.9337 -179.9827 0.019 0.2149 -179.7868 -179.963 0.0353 177.9818 -62.3686 58.6321 59.0277 178.6774 -60.322 -63.2549 56.3947 177.3953 61.3791 -59.9454 -178.0512 -61.0347 177.6408 59.5349 -175.8655 62.81 -55.2959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6543 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.93D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00138 0.00247 0.00260 0.00447 0.00572 0.00670 0.00883 0.01387 0.01721 0.01940 0.02254 0.03176 0.03684 0.04099 0.04506 0.04812 0.04999 0.05275 0.05330 0.05509 0.05758 0.05772 0.05783 0.05805 0.05882 0.05977 0.06301 0.06722 0.07860 0.08806 0.10909 0.11107 0.12135 0.12482 0.13653 0.14231 0.14765 0.15009 0.15714 0.15899 0.15985 0.15997 0.16007 0.16017 0.16072 0.16103 0.16209 0.16319 0.16551 0.22381 0.22767 0.23713 0.24326 0.25055 0.25569 0.26867 0.29597 0.30183 0.30265 0.30670 0.31145 0.33594 0.33828 0.33943 0.34127 0.34185 0.34247 0.34289 0.34314 0.34337 0.34359 0.34365 0.34416 0.34476 0.34545 0.34671 0.35555 0.36171 0.39231 0.43903 0.45097 0.45291 0.45428 0.49294 0.52544 0.65504 0.79682 0.83456 0.88886 RFO step: Lambda=-2.73038139D-08. 1 2 3 0.00159942 0.00000180 0.00000000 0.00000099 0.00000023 0.00000023 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 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 2.42314 2.43541 2.93334 2.89272 2.89180 2.87740 2.78050 2.45515 2.67661 2.72225 1.93909 2.62314 1.92385 1.92611 2.91430 2.08746 2.08502 2.93946 2.08652 2.08675 2.07871 2.08092 2.07543 2.08022 2.08048 2.08022 2.08058 2.07772 2.08071 2.10662 2.09382 1.93247 1.87418 1.93354 1.88363 1.92341 1.91527 2.13778 2.14684 1.94926 2.14189 2.10375 2.11435 2.06473 2.20017 2.01215 2.07019 2.02396 1.84346 1.82239 1.94720 1.90480 1.91635 1.90198 1.94345 1.95371 1.85527 1.92462 1.88236 1.89070 1.89197 1.91671 1.93267 1.91728 1.91418 1.90485 1.90478 1.89431 1.91723 1.92226 1.92010 1.90364 1.90663 1.90580 1.91619 1.91744 1.91402 1.86382 1.97054 1.93929 1.92465 1.89266 1.87209 2.07154 2.26696 1.94457 1.08559 -3.03157 -1.01071 3.13801 -0.97915 1.04171 -1.05389 1.11214 3.13299 0.89843 2.99660 -1.19557 -1.14819 0.94998 3.04099 3.04380 -1.14122 0.94980 1.01987 3.11526 -1.07535 3.10384 -1.08396 1.00861 -1.08303 1.01236 3.10494 -1.04794 1.04655 3.13971 3.09050 -1.09819 0.99497 1.01856 3.11306 -1.07696 -2.63206 -0.51396 1.59025 2.92319 -0.23549 2.83272 -0.34597 0.00243 3.10692 -0.66147 2.49421 2.13500 -0.99250 -0.29140 2.83408 2.82137 -0.33633 -2.51972 -0.47872 1.62993 1.65218 -2.59000 -0.48135 -0.46860 1.57240 -2.60213 1.00260 -1.14436 3.09379 -1.09373 3.04249 0.99745 -3.12960 1.00663 -1.03841 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-0.00030 -0.00072 -0.00077 -0.00091 0.00026 0.00038 0.00314 0.00337 -0.00047 -0.00023 -0.00225 -0.00235 0.00172 0.00162 -0.00054 -0.00042 -0.00058 -0.00046 0.00189 0.00186 0.00173 0.00199 0.00196 0.00183 0.00175 0.00172 0.00159 -0.00021 -0.00006 0.00002 -0.00019 -0.00004 0.00004 -0.00017 -0.00001 0.00006 2.42309 2.43535 2.93345 2.89285 2.89177 2.87737 2.78048 2.45524 2.67655 2.72187 1.93901 2.62322 1.92386 1.92611 2.91439 2.08744 2.08499 2.93935 2.08651 2.08672 2.07868 2.08092 2.07544 2.08022 2.08047 2.08021 2.08058 2.07772 2.08071 2.10665 2.09383 1.93248 1.87420 1.93348 1.88366 1.92336 1.91532 2.13759 2.14718 1.94955 2.14231 2.10375 2.11445 2.06463 2.20024 2.01209 2.07018 2.02385 1.84340 1.82228 1.94728 1.90490 1.91644 1.90202 1.94343 1.95365 1.85524 1.92475 1.88230 1.89069 1.89187 1.91667 1.93287 1.91724 1.91417 1.90484 1.90480 1.89432 1.91725 1.92222 1.92010 1.90369 1.90665 1.90577 1.91619 1.91741 1.91401 1.86382 1.97039 1.93944 1.92468 1.89274 1.87198 2.07161 2.26665 1.94482 1.08508 -3.03210 -1.01120 3.13756 -0.97962 1.04128 -1.05431 1.11171 3.13260 0.89846 2.99681 -1.19546 -1.14822 0.95013 3.04104 3.04372 -1.14112 0.94980 1.01975 3.11516 -1.07543 3.10376 -1.08401 1.00858 -1.08311 1.01230 3.10489 -1.04829 1.04625 3.13939 3.09022 -1.09843 0.99472 1.01824 3.11278 -1.07726 -2.63279 -0.51473 1.58934 2.92345 -0.23511 2.83585 -0.34260 0.00196 3.10669 -0.66372 2.49186 2.13673 -0.99088 -0.29194 2.83367 2.82079 -0.33679 -2.51783 -0.47686 1.63167 1.65417 -2.58804 -0.47952 -0.46685 1.57413 -2.60054 1.00239 -1.14441 3.09380 -1.09392 3.04246 0.99749 -3.12976 1.00662 -1.03835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.008091 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.778622e-08 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 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 7 7 8 10 11 12 13 14 7 14 30 14 31 32 9 15 16 13 17 18 19 20 21 22 23 24 25 26 27 28 29 1.2823 1.2888 1.5523 1.5308 1.5303 1.5227 1.4714 1.2992 1.4164 1.4406 1.0261 1.3881 1.0181 1.0193 1.5422 1.1046 1.1033 1.5555 1.1041 1.1043 1.1 1.1012 1.0983 1.1008 1.1009 1.1008 1.101 1.0995 1.1011 1.1148 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 10 11 13 7 7 14 14 14 31 1 1 2 3 3 3 9 9 15 8 8 8 13 13 17 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 9 9 28 4 4 5 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 11 12 11 12 12 14 14 30 30 31 32 32 2 5 5 9 15 16 15 16 16 13 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 28 29 28 29 29 5 6 6 110.7224 107.3824 110.7838 107.9239 110.2032 109.737 122.4858 123.0052 111.6843 122.7212 120.5362 121.1435 118.3003 126.0607 115.2875 118.613 115.9641 105.6228 104.4153 111.5664 109.1369 109.7988 108.9752 111.3517 111.9392 106.2992 110.2726 107.8514 108.3289 108.4019 109.8197 110.7339 109.852 109.6747 109.1398 109.136 108.5358 109.8491 110.1372 110.0137 109.0703 109.2416 109.1942 109.7894 109.8614 109.6652 106.7891 112.9034 111.1129 110.2745 108.4413 107.2631 118.6908 129.8873 111.4159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 14 14 14 13 13 14 14 30 30 7 7 30 30 31 31 32 32 3 3 3 15 15 15 16 16 16 8 8 8 17 17 17 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 7 7 7 7 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 9 15 16 9 15 16 9 15 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 28 29 5 6 1 2 1 2 4 6 4 6 4 5 4 5 13 17 18 13 17 18 13 17 18 4 28 29 4 28 29 4 28 62.1998 -173.6961 -57.9094 179.7946 -56.1013 59.6854 -60.3835 63.7207 179.5073 51.4764 171.6923 -68.5012 -65.7864 54.4296 174.236 174.3969 -65.3871 54.4193 58.4343 178.491 -61.6132 177.8367 -62.1066 57.7892 -62.0528 58.004 177.8997 -60.0427 59.9631 179.8923 177.0727 -62.9215 57.0077 58.3595 178.3653 -61.7055 -150.8062 -29.4476 91.1146 167.4867 -13.4927 162.3028 -19.8228 0.1392 178.0136 -37.8994 142.9079 122.3267 -56.8661 -16.6962 162.381 161.6525 -19.2704 -144.3693 -27.4287 93.3884 94.6631 -148.3963 -27.5792 -26.8487 90.092 -149.091 57.4447 -65.5669 177.2608 -62.6663 174.3221 57.1499 -179.3126 57.6758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:10,11,12,9,13,8,14,6,4,5,7,3,1,2/E:(1,2,3)(13,14)/CRV:7.3,9.2,12.4,13.1,14.1/rA:32O1O1N4N2NNNCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s5;s3;s8;s3;s3;s3;s4s9;s4s5s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.200912 0.000000 7.597962 5.461329 0.000000 4.111672 2.612763 4.354471 0.000000 2.191507 2.255180 6.540483 2.387080 0.000000 4.448630 4.101577 6.476763 2.383989 2.271639 0.000000 1.235463 1.234833 6.451048 2.891112 1.371741 3.582411 0.000000 6.400571 4.379378 1.521969 2.959996 5.150117 5.010750 5.217644 0.000000 6.384793 4.473223 2.479854 2.445508 4.831329 4.292008 5.150992 1.523222 0.000000 7.560426 5.363830 1.521861 4.622093 6.712902 6.892459 6.457575 2.485294 2.894015 0.000000 7.997791 5.919015 1.521985 5.281942 7.217408 7.407632 6.954944 2.485254 3.826933 2.485329 0.000000 8.836680 6.751559 1.521827 5.204419 7.529787 7.040732 7.644086 2.485357 2.919437 2.485121 2.485259 0.000000 5.563087 4.020664 3.854360 1.463747 3.696207 2.787549 4.350408 2.528951 1.524466 4.315581 5.013570 4.305096 0.000000 3.502028 2.752165 5.619877 1.296237 1.396462 1.383890 2.436210 4.178426 3.652104 5.910438 6.471367 6.428477 2.363772 0.000000 6.760496 4.912805 2.130249 3.346908 5.401904 5.040324 5.606755 1.096340 2.179545 3.425459 2.689753 2.691795 2.794247 4.392902 0.000000 5.538532 3.473258 2.125981 2.682530 4.572669 4.909052 4.409628 1.096134 2.183441 2.708631 2.663412 3.422185 2.832060 3.850695 1.783623 0.000000 6.274400 4.300443 2.758788 2.655917 4.907861 4.645103 5.071030 2.177427 1.094422 2.551346 4.155095 3.345718 2.117146 3.867828 3.093633 2.524009 0.000000 7.405124 5.549544 2.736519 3.360188 5.726441 4.832223 6.169948 2.183504 1.093149 3.261139 4.156295 2.557831 2.109064 4.449342 2.550850 3.099876 1.767720 0.000000 6.698894 4.505704 2.141850 4.247346 6.093752 6.610936 5.662793 2.621008 3.107483 1.094070 2.796846 3.424291 4.298719 5.481857 3.638780 2.386142 2.632886 3.775242 0.000000 8.474322 6.275598 2.130470 5.706027 7.753139 7.984538 7.416194 3.416228 3.935460 1.095058 2.599278 2.791910 5.389538 6.991630 4.230634 3.629260 3.603966 4.163181 1.791032 0.000000 7.763587 5.618491 2.160292 4.567631 6.740080 6.699135 6.625797 2.841113 2.650177 1.092685 3.431287 2.625559 4.077588 5.833929 3.805901 3.243331 2.077601 2.825159 1.808053 1.773932 0.000000 8.258874 6.297261 2.136100 5.474478 7.364166 7.388978 7.220833 2.697684 4.106251 3.428210 1.094022 2.699740 5.119008 6.575629 2.437067 2.994144 4.676659 4.336965 3.765710 3.619427 4.259112 0.000000 8.943563 6.829959 2.140573 6.256370 8.228485 8.418364 7.916678 3.431064 4.613860 2.705107 1.094104 2.702893 5.924895 7.479473 3.684325 3.664670 4.817329 4.806220 3.180123 2.356183 3.634647 1.796524 0.000000 7.288286 5.246494 2.136550 5.085587 6.772207 7.290652 6.330829 2.700335 4.095186 2.698031 1.094177 3.428502 5.128196 6.217567 3.034078 2.411858 4.300412 4.667261 2.561634 2.883500 3.743107 1.798565 1.796416 0.000000 8.973801 6.996319 2.141931 5.270153 7.546004 6.869798 7.782711 2.620029 3.145429 3.424069 2.798444 1.093947 4.278274 6.397018 2.363338 3.625887 3.860308 2.694401 4.236476 3.802101 3.602586 2.565349 3.179101 3.768491 0.000000 8.923718 6.864119 2.160986 5.116191 7.497415 6.843344 7.706075 2.843582 2.678872 2.625346 3.431275 1.092460 4.070682 6.322501 3.218622 3.817410 2.941683 2.053898 3.603946 3.037314 2.293365 3.744807 3.632105 4.259561 1.807337 0.000000 9.703880 7.572466 2.130404 6.218745 8.516928 8.121566 8.536469 3.415959 3.956062 2.793442 2.597869 1.095009 5.380855 7.463990 3.618939 4.223871 4.242932 3.600922 3.802772 2.655783 3.040964 2.884378 2.352311 3.617613 1.790798 1.773294 0.000000 5.981947 4.609165 4.148136 2.114022 4.027695 2.783845 4.815440 2.766496 2.151679 4.930447 5.148321 4.430026 1.096861 2.693266 2.581606 3.184278 3.030632 2.445569 5.003412 5.956451 4.799819 5.017514 6.104801 5.347716 4.126549 4.329597 5.520293 0.000000 5.975034 4.616203 4.617234 2.112058 4.009336 2.740481 4.810620 3.461785 2.140080 4.887455 5.909985 4.872582 1.096845 2.670336 3.780535 3.825468 2.418552 2.381195 4.930830 5.944547 4.418052 6.067618 6.744971 6.078680 4.902864 4.406116 5.932176 1.781054 0.000000 2.410395 3.170378 7.489795 3.254322 1.017147 2.341018 2.082162 6.063082 5.683596 7.703205 8.167426 8.416923 4.418653 2.058148 6.228234 5.534632 5.799816 6.506754 7.105018 8.752381 7.693775 8.254195 9.194362 7.737281 8.370450 8.358489 9.428251 4.625766 4.599566 0.000000 5.422763 4.847323 6.316491 2.687372 3.232419 1.013589 4.485905 4.896729 4.030905 6.821698 7.342021 6.666228 2.521106 2.107636 4.844814 5.018867 4.499277 4.355208 6.701000 7.903204 6.541718 7.268794 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2.668095 1.100803 3.444747 4.864121 4.976948 2.969910 2.374165 4.438286 4.875447 2.461909 2.923712 3.703386 1.804963 1.803714 0.000000 7.805983 5.681670 2.150846 5.495098 7.240435 7.417090 6.808198 2.757013 3.439545 3.456215 2.709411 1.100994 4.898122 6.550314 2.510338 3.729595 3.715829 3.263142 4.274988 3.745151 3.728133 2.492151 3.025278 3.722534 0.000000 7.440702 5.587517 2.151920 4.855691 6.814975 7.072130 6.499059 2.758376 2.737890 2.758499 3.451076 1.099481 4.284123 6.085631 3.121202 3.735799 2.499400 2.655220 3.721479 3.178796 2.496714 3.734773 3.724763 4.277169 1.800202 0.000000 7.548188 5.707592 2.152489 5.860721 7.417115 8.070603 6.767279 3.483825 4.112613 2.709653 2.739149 1.101063 5.598291 6.973498 3.734779 4.252730 3.918140 4.237536 3.735544 2.517050 2.980191 3.120056 2.487976 3.726131 1.802290 1.798885 0.000000 5.939412 4.317472 4.332319 2.164342 4.023598 2.777961 4.686997 2.815705 2.205456 4.891197 5.184488 5.072876 1.114777 2.659181 2.993650 2.764304 3.080929 2.531982 4.688474 5.972814 4.797022 5.196386 6.216912 5.092140 5.131981 4.865584 6.118853 0.000000 6.178239 4.934077 4.692558 2.137074 4.315900 3.347922 5.068310 3.477038 2.176608 4.826920 5.898307 5.250157 1.108000 2.984883 4.027265 3.581134 2.435061 2.512011 4.723947 5.906810 4.348210 6.147197 6.786634 5.893164 5.574890 4.712946 6.216253 1.789830 0.000000 2.352313 3.188521 6.303762 3.155211 1.026123 2.730571 2.033019 5.536018 5.548793 5.788790 6.686396 7.681728 4.519340 2.173982 6.267030 4.583041 5.618061 6.546363 4.804410 6.590738 5.911791 7.262139 7.445512 5.886595 8.219613 7.699705 8.318086 4.831811 4.934200 0.000000 5.551300 4.791498 6.307407 2.754560 3.274219 1.018060 4.515197 4.899731 4.363178 6.478998 7.005240 7.299165 2.834694 2.097451 5.227757 4.387644 4.904298 4.875558 5.925408 7.552275 6.373937 7.151915 8.027421 6.586525 7.486940 7.092456 8.269030 2.474677 2.933462 3.638217 0.000000 4.599474 4.240174 6.701009 3.310496 2.512067 1.019254 3.737883 5.433667 5.334527 6.778018 7.080716 7.931049 3.962138 2.104560 5.768482 4.619891 5.856775 6.037315 6.001262 7.761139 6.898471 7.273949 8.074064 6.419342 8.145491 7.927090 8.810321 3.635788 4.361946 2.708619 1.749063 0.000000 0.9167215 0.4296834 0.3241443 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6753 LenP2D= 22380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.20D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -700.015142043331 -700.075638184336 -0.060496141005 -700.002885516999 0.072752667337 -699.677089909147 0.325795607852 -699.677234239294 -0.000144330147 -699.771160633078 -0.093926393784 -699.816552499993 -0.045391866915 -696.076943850292 3.739608649701 -700.214941605786 -4.137997755493 -700.395548691186 -0.180607085400 -700.373718049144 0.021830642042 -700.466090516091 -0.092372466947 -700.489949281910 -0.023858765820 -700.491922433602 -0.001973151691 -700.492092713271 -0.000170279669 -700.492096997956 -0.000004284686 -700.492099012187 -0.000002014231 -700.492099053581 -0.000000041394 -700.492099066630 -0.000000013049 -700.492099067450 -0.000000000820 -700.492099067577 -0.000000000127 -700.492099067584 -0.000000000007 -700.492099068 22 6.982429372439e+02 -3.546283317497e+03 1.184527642038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62804515e+00 2.09705236e+00 5.67923275e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.065705285 -0.034490797 0.006325646 -0.052861806 -0.022950141 -0.010831263 -0.005969656 0.000102437 -0.001217263 -0.010286083 -0.009541167 -0.000682214 -0.011168348 0.032352894 0.002444710 0.006750104 0.012195477 0.002923068 0.004939057 0.007557038 0.001406468 0.003533782 0.003724231 -0.007172514 0.010277657 0.004527861 -0.001454034 -0.007759137 -0.005448635 0.000967209 0.001257256 0.002686751 -0.002960717 -0.008078368 -0.006445486 0.000301687 0.008783898 -0.006479693 0.001538669 -0.011288719 0.016755094 0.000207730 -0.000904667 0.002099426 0.005072073 0.006106013 -0.000948757 -0.001362328 0.001673565 -0.003728155 -0.003604854 -0.006362292 0.004832260 0.000888462 0.003544086 -0.001684056 -0.001834481 -0.003475435 -0.003123771 -0.001166509 0.002535107 0.001160839 -0.001657637 -0.000272390 0.000203848 0.004679060 -0.003721688 -0.002490974 0.000364962 0.002154542 -0.003578909 0.001373856 -0.000088658 0.003271173 0.002544278 0.001564618 0.002648153 -0.000702073 -0.004786917 -0.000699009 0.000428692 -0.001810205 0.008746322 0.009401049 -0.001017664 0.009734178 -0.006036800 0.009939480 -0.015129848 -0.000470545 -0.002294397 -0.000727161 -0.000560422 0.003381982 0.004868575 0.000846036 0.065705285 0.011472231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -700.526086339015 -700.526178553515 -0.000092214500 -700.526174707371 0.000003846144 -700.526179141909 -0.000004434538 -700.526230269324 -0.000051127415 -700.526226924066 0.000003345257 -700.526230723089 -0.000003799022 -700.526230572734 0.000000150354 -700.526230781582 -0.000000208848 -700.526230783552 -0.000000001969 -700.526230783859 -0.000000000308 -700.526230783934 -0.000000000075 -700.526230783926 0.000000000008 -700.526230784 13 6.973304438178e+02 -3.611803543944e+03 1.217805763299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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0.80882 0.83645 0.05117 0.02791 0.15224 0.51296 0.23504 0.50329 0.18107 0.51170 0.26534 0.51236 0.24331 0.50219 0.19003 0.50796 0.24235 0.50973 0.23627 0.50827 0.23372 0.50760 0.23412 0.50439 0.19729 0.50800 0.22930 0.50938 0.21298 0.50710 0.23151 0.50983 0.27608 0.50981 0.23116 0.47709 0.15847 0.48754 0.15426 0.48443 0.16564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N N N N C C C C C C C H H H H H H H H H H H H H H H H H H -0.169747 -0.237456 -0.121036 -0.076265 -0.325206 -0.636810 0.159317 -0.323562 -0.425407 -0.551860 -0.554915 -0.552771 -0.459665 0.266971 0.252000 0.315634 0.222953 0.244333 0.307775 0.249687 0.254005 0.258002 0.258286 0.298321 0.262700 0.277636 0.261389 0.214082 0.259033 0.364445 0.358205 0.349927 1.00000 -2.77127303e+00 1.68812771e+00 5.03248688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0439 4.2908 1.2791 8.3464 -21.8589 -71.7391 -78.2079 16.3367 1.5903 1.5144 35.4097 -14.4705 -20.9393 16.3367 1.5903 1.5144 23.5268 41.8971 8.3639 19.7779 5.3788 15.9010 22.4014 -5.1199 7.7047 7.7273 -2036.1933 -1146.0251 -300.9222 111.6485 37.8377 98.4700 8.5922 17.2356 12.9768 -597.1801 -463.4178 -244.1788 25.2529 33.9792 1.8052 0 -700.5262308 5.86E-9 1.628E-5 26.3262741,-10.7584322,-15.5678419,12.1459707,1.1823482,1.125912 C01 [X(C7H18N5O2)] -2.0488374 1.6777042 0.5293286 @ -0.000002163 0.000004967 0.000003766 0.000014500 0.000006648 -0.000015109 -0.000029420 -0.000006681 0.000038745 -0.000029207 0.000013516 0.000027794 -0.000034588 -0.000007272 -0.000062246 -0.000001877 0.000010644 -0.000004381 0.000004559 0.000012231 0.000011802 0.000033995 0.000012084 0.000017609 0.000003295 0.000027097 -0.000002479 0.000014292 -0.000018861 -0.000026184 0.000002884 0.000011431 -0.000007892 0.000015657 0.000007876 0.000006340 -0.000007291 -0.000037290 -0.000041832 0.000032781 -0.000069805 -0.000002638 -0.000001260 0.000001430 -0.000000640 -0.000005173 -0.000004928 -0.000005339 0.000005675 -0.000003140 0.000001663 0.000002351 -0.000006791 0.000001814 -0.000005398 0.000003707 0.000001427 -0.000010723 0.000008145 0.000005536 -0.000006551 0.000004773 0.000004958 0.000004498 0.000000160 0.000006409 0.000002158 0.000000350 0.000008449 -0.000001871 0.000000496 0.000006811 -0.000000201 0.000003984 0.000008830 -0.000003245 0.000004830 0.000007653 -0.000002924 0.000004056 0.000010562 0.000011111 0.000002914 0.000003647 0.000001268 0.000014407 0.000007666 -0.000015129 0.000003597 -0.000005922 0.000006784 -0.000001845 -0.000003807 0.000001216 -0.000002727 -0.000003012 186.10719999999992 AuxInfo=1/0/N:10,11,12,9,13,8,14,6,4,5,7,3,1,2/E:(1,2,3)(13,14)/CRV:7.3,9.2,12.4,13.1,14.1/rA:32O1O1N4N2NNNCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s5;s3;s8;s3;s3;s3;s4s9;s4s5s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000058751 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C7H18N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10719999999992 1 1 AuxInfo=1/0/N:10,11,12,9,13,8,14,6,4,5,7,3,1,2/E:(1,2,3)(13,14)/CRV:7.3,9.2,12.4,13.1,14.1/rA:32O1O1N4N2NNNCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s5;s3;s8;s3;s3;s3;s4s9;s4s5s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13819.inp" -scrdir="/scratch/" chk=000058751-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 000058751 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000037 0.127292 0.030157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.036828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.1411431910 176 408 176 55 55 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:10,11,12,9,13,8,14,6,4,5,7,3,1,2/E:(1,2,3)(13,14)/CRV:7.3,9.2,12.4,13.1,14.1/rA:32O1O1N4N2NNNCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s5;s3;s8;s3;s3;s3;s4s9;s4s5s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291428 0.000000 5.701560 3.686170 0.000000 4.077937 2.879385 3.917187 0.000000 2.280800 2.327110 5.357431 2.358001 0.000000 4.598246 3.978537 6.013888 2.434707 2.337159 0.000000 1.282272 1.288762 4.774637 2.935168 1.416402 3.594759 0.000000 5.475922 3.346812 1.552259 2.839071 4.546511 4.709566 4.328682 0.000000 5.979844 4.175040 2.623727 2.430368 4.670899 4.427712 4.826642 1.542183 0.000000 4.972077 3.426039 1.530760 3.786407 4.976746 6.081589 4.270739 2.536588 3.128648 0.000000 5.711326 3.641987 1.530275 4.801889 5.726887 6.574271 4.893643 2.484054 3.913057 2.475235 0.000000 7.175682 5.202487 1.522653 5.025714 6.748015 7.166105 6.257127 2.530880 3.107813 2.504316 2.496790 0.000000 5.507566 4.002219 3.858505 1.471375 3.732818 2.997030 4.314278 2.521489 1.555494 4.137400 4.928670 4.613150 0.000000 3.609495 2.847895 4.920767 1.299210 1.440554 1.388105 2.510830 3.803938 3.622782 4.796374 5.537673 6.152724 2.430293 0.000000 6.252889 4.017522 2.133839 3.641314 5.253382 5.119889 5.073011 1.104637 2.202484 3.453709 2.617883 2.744003 3.080089 4.444713 0.000000 4.471209 2.303165 2.116509 2.297975 3.571621 3.999933 3.292180 1.103343 2.170558 2.678867 2.629899 3.437241 2.514115 3.015819 1.806445 0.000000 5.924669 4.370663 2.709566 2.642404 4.831962 4.918502 4.907546 2.199405 1.104137 2.707711 4.171125 3.085679 2.145392 3.939288 3.071801 2.732148 0.000000 7.070722 5.206824 3.178933 3.399962 5.678082 5.123041 5.897433 2.206866 1.104262 3.923610 4.445820 3.180990 2.197557 4.522992 2.410918 3.055133 1.784948 0.000000 3.873713 2.431649 2.147621 3.247860 4.017424 5.393138 3.202459 2.682326 3.343763 1.100005 2.733960 3.445932 3.961621 4.057994 3.657820 2.358425 3.038477 4.319635 0.000000 5.451206 4.092714 2.149434 4.851250 5.827321 7.111216 4.945022 3.477802 4.164632 1.101178 2.638394 2.769537 5.236408 5.802620 4.256301 3.634394 3.698876 4.861924 1.811152 0.000000 5.409595 4.063078 2.165521 3.676906 5.171061 6.096850 4.699752 2.844312 2.856936 1.098272 3.437631 2.700253 3.885891 4.829688 3.833551 3.146912 2.091883 3.588678 1.799093 1.798097 0.000000 6.464689 4.275826 2.158273 5.251783 6.263579 6.800368 5.554350 2.684917 4.148406 3.436627 1.100805 2.743083 5.154318 5.934362 2.340954 2.969217 4.630414 4.473500 3.718078 3.667078 4.286804 0.000000 6.215910 4.364858 2.158325 5.694161 6.535270 7.570506 5.568253 3.449982 4.756403 2.714046 1.100941 2.709619 5.873448 6.463041 3.626458 3.642338 4.834127 5.249897 3.130309 2.407010 3.690200 1.801900 0.000000 4.767407 2.733954 2.150471 4.452251 4.954648 6.023799 4.003155 2.703288 4.156803 2.668096 1.100803 3.444747 4.864121 4.976948 2.969911 2.374165 4.438286 4.875448 2.461909 2.923712 3.703387 1.804963 1.803714 0.000000 7.805983 5.681670 2.150847 5.495098 7.240435 7.417090 6.808198 2.757014 3.439546 3.456215 2.709412 1.100994 4.898122 6.550315 2.510339 3.729595 3.715829 3.263142 4.274988 3.745151 3.728133 2.492151 3.025279 3.722535 0.000000 7.440701 5.587517 2.151920 4.855691 6.814974 7.072130 6.499059 2.758376 2.737890 2.758498 3.451076 1.099482 4.284123 6.085631 3.121202 3.735799 2.499400 2.655220 3.721478 3.178795 2.496714 3.734772 3.724762 4.277170 1.800202 0.000000 7.548188 5.707592 2.152489 5.860720 7.417115 8.070603 6.767279 3.483825 4.112613 2.709652 2.739149 1.101063 5.598291 6.973498 3.734779 4.252730 3.918140 4.237536 3.735543 2.517049 2.980191 3.120056 2.487976 3.726132 1.802291 1.798885 0.000000 5.939413 4.317473 4.332320 2.164342 4.023598 2.777961 4.686997 2.815705 2.205457 4.891198 5.184488 5.072876 1.114778 2.659182 2.993650 2.764304 3.080929 2.531982 4.688474 5.972814 4.797022 5.196386 6.216912 5.092141 5.131982 4.865584 6.118853 0.000000 6.178240 4.934077 4.692558 2.137075 4.315900 3.347923 5.068310 3.477038 2.176608 4.826920 5.898308 5.250157 1.108000 2.984883 4.027266 3.581135 2.435061 2.512012 4.723947 5.906810 4.348210 6.147197 6.786634 5.893165 5.574891 4.712946 6.216254 1.789830 0.000000 2.352314 3.188521 6.303762 3.155211 1.026123 2.730571 2.033019 5.536018 5.548793 5.788790 6.686396 7.681728 4.519340 2.173982 6.267030 4.583041 5.618060 6.546364 4.804410 6.590738 5.911791 7.262139 7.445512 5.886596 8.219613 7.699704 8.318086 4.831811 4.934200 0.000000 5.551300 4.791498 6.307407 2.754560 3.274219 1.018060 4.515197 4.899730 4.363177 6.478998 7.005239 7.299164 2.834694 2.097451 5.227757 4.387643 4.904297 4.875557 5.925408 7.552274 6.373937 7.151915 8.027420 6.586525 7.486940 7.092455 8.269030 2.474676 2.933461 3.638217 0.000000 4.599474 4.240174 6.701008 3.310496 2.512068 1.019254 3.737882 5.433667 5.334526 6.778017 7.080715 7.931048 3.962138 2.104559 5.768481 4.619890 5.856774 6.037315 6.001262 7.761138 6.898471 7.273949 8.074064 6.419342 8.145491 7.927089 8.810320 3.635788 4.361945 2.708619 1.749063 0.000000 C7H18N5O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:10,11,12,9,13,8,14,6,4,5,7,3,1,2/E:(1,2,3)(13,14)/CRV:7.3,9.2,12.4,13.1,14.1/rA:32O1O1N4N2NNNCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s5;s3;s8;s3;s3;s3;s4s9;s4s5s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9167215 0.4296834 0.3241444 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= 7260 NPrTT= 36394 LenC2= 6753 LenP2D= 22380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.20D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -700.056576154077 -700.132176653914 -0.075600499837 -700.107202997279 0.024973656635 -698.248847397702 1.858355599577 -698.248815307173 0.000032090530 -697.506890757302 0.741924549871 -697.459151289252 0.047739468050 -687.680439159910 9.778712129342 -700.043024160232 -12.362585000323 -699.818128639109 0.224895521123 -700.450051936570 -0.631923297460 -700.328275773418 0.121776163152 -700.441532946409 -0.113257172991 -700.519911005337 -0.078378058928 -700.525396296942 -0.005485291605 -700.526116466731 -0.000720169789 -700.526218841131 -0.000102374401 -700.526227444521 -0.000008603390 -700.526228044352 -0.000000599830 -700.526228074789 -0.000000030438 -700.526228077990 -0.000000003200 -700.526228078213 -0.000000000223 -700.526228078230 -0.000000000018 -700.526228078212 0.000000000018 -700.526228078 24 6.973304701226e+02 -3.611803555872e+03 1.217805714480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200506. IVT= 114302 IEndB= 114302 NGot= 4160749568 MDV= 4039321591 LenX= 4039321591 LenY= 4039290174 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095562. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 2.26D+02 8.44D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 2.44D+02 4.01D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 9.90D-01 1.67D-01. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 2.95D-04 1.51D-03. 48 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 2.22D-08 1.99D-05. 4 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 2.02D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 3.44D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.565 -2.609 132.075 1.077 4.796 88.818 257.150 -18.361 235.721 -5.053 19.136 162.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1258S 2017-05-28T09:13:27.000+02:00 -18.91622 -18.91542 -14.35561 -14.26987 -14.19826 -14.15005 -14.10789 -10.14506 -10.08880 -10.08431 -10.08298 -10.07748 -10.05937 -10.04029 -1.24499 -1.08069 -1.06892 -1.04337 -0.97143 -0.93507 -0.85602 -0.82305 -0.81587 -0.79470 -0.76594 -0.71688 -0.68917 -0.66060 -0.63765 -0.61764 -0.61494 -0.61375 -0.60742 -0.59672 -0.58929 -0.57271 -0.55352 -0.53772 -0.53592 -0.52534 -0.50629 -0.50103 -0.49894 -0.49570 -0.49456 -0.47368 -0.46517 -0.44936 -0.43793 -0.39019 -0.38490 -0.38029 -0.35659 -0.33444 -0.33165 -0.22881 -0.14621 -0.12048 -0.09150 -0.07771 -0.06906 -0.06783 -0.06654 -0.05700 -0.04268 -0.03963 -0.02249 -0.01758 -0.01493 -0.00723 0.00046 0.00302 0.01017 0.01353 0.02376 0.02677 0.04300 0.05022 0.05321 0.05952 0.06450 0.07270 0.08793 0.09777 0.10264 0.11787 0.12303 0.13739 0.14244 0.14629 0.15644 0.16313 0.16875 0.17870 0.18094 0.19391 0.20735 0.22028 0.22463 0.23060 0.23881 0.25307 0.25840 0.28179 0.29343 0.30275 0.32388 0.33966 0.34812 0.35248 0.36797 0.39194 0.40340 0.41552 0.44731 0.45820 0.47851 0.49241 0.50261 0.53100 0.54184 0.56129 0.57573 0.60329 0.62400 0.64790 0.65799 0.68477 0.70632 0.72743 0.75130 0.76142 0.77579 0.78853 0.80181 0.81829 0.83189 0.86445 0.87203 0.89955 0.91551 0.94298 0.96155 0.96583 0.99468 1.00440 1.01211 1.02767 1.04071 1.07169 1.09318 1.11297 1.13189 1.15758 1.16687 1.23492 1.28723 1.29141 1.35503 1.41642 1.49819 1.71126 22.25471 22.33652 22.40959 22.43332 22.44358 22.47746 22.52593 31.06785 31.27838 31.30070 31.34946 31.42251 41.34277 41.46506 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N N N N C C C C C C C H H H H H H H H H H H H H H H H H H -0.169744 -0.237467 -0.121034 -0.076237 -0.325215 -0.636839 0.159327 -0.323619 -0.425396 -0.551842 -0.554856 -0.552725 -0.459730 0.266988 0.251991 0.315660 0.222963 0.244349 0.307772 0.249678 0.253992 0.257982 0.258279 0.298300 0.262683 0.277618 0.261385 0.214106 0.259045 0.364450 0.358210 0.349925 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N N N C C C C C C C -0.169744 -0.237467 -0.121034 -0.076237 0.039235 0.071296 0.159327 0.244032 0.041916 0.259600 0.259705 0.248961 0.013421 0.266988 1.00000 -1.99925018e+00 1.73784006e+00 5.24833345e-01 1.46564539e+02 -2.60887557e+00 1.32075168e+02 1.07662995e+00 4.79587866e+00 8.88178947e+01 -16.4912 -8.6371 -6.4280 -0.0004 -0.0003 0.0004 15.7930 38.0591 51.0894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5870 37.2782 51.0725 71.1346 88.7155 103.0472 129.5991 159.5229 205.8231 232.2058 242.2456 269.0675 278.4529 283.0222 346.8301 365.5619 378.5529 401.2004 426.2640 433.1550 449.3003 471.1525 515.3658 517.9696 539.5049 605.2534 646.1796 678.2078 719.4860 720.2209 771.1459 852.4225 860.5363 919.6310 926.4143 938.0048 953.1926 1001.6726 1033.2366 1050.6647 1059.8590 1064.5694 1112.9329 1115.9838 1137.5621 1179.5771 1191.9074 1208.1435 1231.7644 1251.6550 1265.7493 1276.6368 1319.3854 1334.1600 1342.6484 1349.8519 1399.3955 1422.4287 1427.2066 1447.2734 1450.1377 1460.2739 1462.2787 1465.5204 1471.4926 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