Gaussian 09 GINC-KIMIK2029 CBGUSER 000125654 EM64L-G09RevD.01 2-Jul-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 256.1340999999999 0 1 AuxInfo=1/0/N:18,16,15,14,19,11,12,13,17,9,10,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,11.1,12.2,13.2,14.2,18.1/rA:31OOOO1NN2N2N2NN1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;;s8;s6;s2s11;s1s5s11;s1s12;s3s14;s5;s4s5s7;s16;s7s9s18;s11;s12;s13;s14;s15;s15;s2;s16;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13635.inp" -scrdir="/scratch/" chk=000125654.chk nprocshared=4 mem=7GB #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 000125654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 13 14 14 15 15 16 16 18 18 13 14 12 26 15 28 17 13 16 17 8 11 17 19 10 19 30 31 12 13 20 14 21 22 15 23 24 25 18 27 19 29 1.4319 1.4408 1.4276 0.9725 1.4182 0.9724 1.2323 1.4333 1.3845 1.4158 1.246 1.468 1.3845 1.3073 1.1406 1.3757 1.0147 1.0143 1.5162 1.521 1.0977 1.5297 1.0951 1.0974 1.5215 1.0964 1.0941 1.0943 1.3316 1.084 1.486 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 15 13 13 16 8 17 19 19 30 6 6 6 12 12 13 2 2 2 11 11 14 1 1 1 5 5 11 1 1 1 12 12 15 3 3 3 14 14 24 5 5 18 4 4 5 16 16 19 7 7 9 1 2 3 5 5 5 6 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 28 16 17 17 11 19 30 31 31 12 13 20 13 20 20 11 14 21 14 21 21 5 11 22 11 22 22 12 15 23 15 23 23 14 24 25 24 25 25 18 27 27 5 7 7 19 29 29 9 18 18 108.7896 107.397 107.6548 118.554 121.8855 119.5604 115.9816 121.0765 122.012 120.8773 117.1106 109.215 111.6362 110.2597 102.3074 113.5162 109.706 109.2454 109.6904 106.7732 104.4626 114.1691 112.465 109.8492 106.4879 106.621 114.8602 109.285 109.3998 107.3367 107.9158 106.7204 113.2281 111.5777 109.7562 108.8322 107.194 108.8117 111.3929 111.6758 108.8019 122.6167 118.1706 119.2067 121.0713 120.1935 118.7352 116.3595 123.1478 120.4918 120.1484 121.6516 118.1999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 6 6 8 8 10 10 26 26 -1 -2 180.2049 estimate D2E/DX2|estimate D2E/DX2 180.0891 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 14 14 14 13 13 13 26 26 26 28 28 28 16 16 16 17 17 17 13 13 17 17 13 13 16 16 8 8 8 19 19 17 17 30 30 31 31 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 2 2 2 11 11 11 21 21 21 1 1 1 12 12 12 23 23 23 5 5 27 27 16 16 29 29 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 13 13 13 14 14 14 12 12 12 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 11 11 11 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 5 11 22 12 15 23 11 14 21 14 24 25 1 11 22 1 11 22 18 27 18 27 4 7 4 7 12 13 20 4 5 9 18 7 18 7 18 2 14 21 2 14 21 2 14 21 1 5 22 1 5 22 1 5 22 1 15 23 1 15 23 1 15 23 3 24 25 3 24 25 3 24 25 19 29 19 29 7 9 7 9 -149.8809 -24.9229 91.8118 6.4525 128.8059 -113.2865 64.127 178.0744 -59.802 61.6662 -177.7394 -60.2345 33.5325 -86.4555 150.1798 -146.5233 93.4887 -29.876 179.9611 0.8619 0.0155 -179.0837 -0.0449 179.978 179.8988 -0.0783 94.5071 -153.0917 -30.8775 -179.9125 0.0648 179.9912 0.0087 -179.9488 0.0343 -0.0312 179.952 -152.3159 90.3868 -32.8627 89.2799 -28.0174 -151.267 -28.8403 -146.1376 90.6129 -83.7698 38.061 161.3645 32.9051 154.7359 -81.9607 153.6984 -84.4708 38.8326 -102.6141 138.3956 13.9733 14.3764 -104.6139 130.9639 138.7233 19.733 -104.6893 60.8772 -57.0954 -178.9788 179.5331 61.5605 -60.3228 -55.0602 -173.0328 65.0839 0.0555 -179.5943 179.1457 -0.5041 -0.0698 179.9473 179.5899 -0.3929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8614 LenP2D= 28396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.75D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00350 0.00445 0.00666 0.00750 0.00911 0.01287 0.01347 0.01552 0.01770 0.01987 0.02016 0.02021 0.02190 0.02521 0.02651 0.03428 0.03882 0.04334 0.04821 0.05059 0.05399 0.05451 0.05621 0.05935 0.06047 0.06289 0.06436 0.06711 0.07496 0.07784 0.08862 0.09907 0.11708 0.12032 0.13021 0.14020 0.15468 0.15888 0.16000 0.16017 0.16035 0.16333 0.16510 0.17618 0.18805 0.21284 0.22186 0.22566 0.23579 0.24438 0.25131 0.25335 0.26208 0.27551 0.29720 0.30082 0.30886 0.31132 0.33849 0.34007 0.34125 0.34253 0.34373 0.34471 0.35501 0.35725 0.35813 0.36426 0.37937 0.38440 0.40334 0.42059 0.42930 0.43797 0.45222 0.45269 0.46336 0.47171 0.50009 0.52905 0.53452 0.57563 0.61304 0.84718 0.89436 1.37583 RFO step: Lambda=-2.09419057D-07. 1 2 3 0.00155158 0.00000535 0.00000000 0.00000509 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.75578 2.81222 2.76820 1.87231 2.76559 1.87273 2.40049 2.79307 2.60478 2.76477 2.39842 2.82091 2.60596 2.55900 2.23861 2.59872 1.92004 1.92548 2.93621 2.96203 2.08688 2.91683 2.09260 2.08833 2.91367 2.09010 2.08074 2.10292 2.61206 2.06692 2.73586 2.06240 1.92015 1.91536 1.91460 2.13779 2.01453 2.13080 2.08888 2.10137 2.12933 2.05518 2.09855 1.85796 1.98625 1.94439 1.78009 1.98228 1.90807 1.93722 1.85706 1.95331 1.81056 1.93158 1.96818 1.90187 1.86160 1.92904 1.99907 1.87968 1.89280 1.84716 1.92999 1.85113 1.97691 1.91382 1.93856 1.96714 1.83237 1.94274 1.93033 1.89049 1.89980 2.09394 2.02637 2.16272 2.04353 2.19768 2.04190 2.04421 2.10322 2.13549 2.03008 2.15171 2.10139 3.27519 3.37027 -2.36547 -0.19875 1.85544 -0.18460 1.96272 -2.21709 1.16853 3.12707 -0.99902 0.93240 3.03474 -1.19575 0.22816 -1.85498 2.32124 -2.90207 1.29798 -0.80898 -3.10303 0.02000 0.02645 -3.13371 -0.09523 3.05855 3.05768 -0.07173 2.85872 -1.47782 0.68905 -3.06497 0.06323 3.13386 -0.01339 -3.13636 0.01072 -0.01184 3.13523 -2.80052 1.49470 -0.62067 1.39639 -0.59158 -2.70695 -0.65442 -2.64239 1.52542 -1.49988 0.60567 2.70538 0.49356 2.59911 -1.58437 2.59697 -1.58066 0.51904 -1.55281 2.61307 0.43680 0.49197 -1.62533 2.48158 2.58258 0.46528 -1.71099 0.86446 -1.18071 3.02185 2.93446 0.88929 -1.19133 -1.18591 3.05211 0.97149 0.02510 -3.14067 -3.09640 0.02102 -0.03347 3.10224 3.13278 -0.01470 0.00003 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00005 0.00006 0.00003 -0.00004 0.00006 -0.00004 0.00003 0.00009 0.00013 0.00003 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00006 -0.00009 0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00034 0.00004 0.00003 0.00007 0.00000 0.00005 0.00004 -0.00004 0.00007 0.00030 0.00026 -0.00014 -0.00013 0.00000 0.00020 0.00009 -0.00001 0.00000 0.00015 0.00025 0.00002 0.00007 0.00000 -0.00010 -0.00013 0.00000 -0.00003 0.00002 0.00006 0.00000 -0.00009 0.00001 0.00000 -0.00002 -0.00005 0.00014 -0.00021 0.00006 -0.00002 -0.00001 -0.00001 -0.00015 0.00017 -0.00006 0.00005 0.00004 0.00006 0.00004 -0.00012 0.00008 -0.00006 -0.00012 0.00001 -0.00011 0.00022 0.00008 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2.91339 2.09015 2.08079 2.10291 2.61212 2.06691 2.73577 2.06240 1.92007 1.91544 1.91463 2.13799 2.01430 2.13083 2.08881 2.10137 2.12931 2.05500 2.09875 1.85796 1.98610 1.94459 1.78003 1.98231 1.90801 1.93732 1.85700 1.95338 1.81044 1.93146 1.96831 1.90192 1.86143 1.92909 1.99886 1.87984 1.89294 1.84724 1.93000 1.85109 1.97697 1.91361 1.93867 1.96734 1.83250 1.94246 1.93043 1.89032 1.89982 2.09387 2.02620 2.16296 2.04337 2.19788 2.04186 2.04425 2.10309 2.13558 2.02999 2.15178 2.10141 3.27560 3.37146 -2.36625 -0.19987 1.85441 -0.18379 1.96365 -2.21606 1.16940 3.12781 -0.99812 0.92398 3.02665 -1.20389 0.22789 -1.85491 2.32115 -2.90138 1.29901 -0.80812 -3.10259 0.02059 0.02586 -3.13414 -0.09557 3.05829 3.05829 -0.07103 2.85932 -1.47736 0.68948 -3.06517 0.06292 3.13429 -0.01357 -3.13673 0.01094 -0.01169 3.13598 -2.80129 1.49403 -0.62136 1.39581 -0.59206 -2.70745 -0.65492 -2.64279 1.52501 -1.49881 0.60655 2.70641 0.49454 2.59989 -1.58343 2.59793 -1.57990 0.51996 -1.55302 2.61277 0.43648 0.49178 -1.62561 2.48128 2.58224 0.46484 -1.71145 0.86477 -1.18077 3.02182 2.93492 0.88938 -1.19121 -1.18561 3.05204 0.97145 0.02519 -3.14070 -3.09648 0.02082 -0.03317 3.10190 3.13320 -0.01491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000024 0.007847 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.537520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 13 14 14 15 15 16 16 18 18 13 14 12 26 15 28 17 13 16 17 8 11 17 19 10 19 30 31 12 13 20 14 21 22 15 23 24 25 18 27 19 29 1.4583 1.4882 1.4649 0.9908 1.4635 0.991 1.2703 1.478 1.3784 1.4631 1.2692 1.4928 1.379 1.3542 1.1846 1.3752 1.016 1.0189 1.5538 1.5674 1.1043 1.5435 1.1074 1.1051 1.5418 1.106 1.1011 1.1128 1.3822 1.0938 1.4478 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 12 15 13 13 16 8 17 19 19 30 6 6 6 12 12 13 2 2 2 11 11 14 1 1 1 5 5 11 1 1 1 12 12 15 3 3 3 14 14 24 5 5 18 4 4 5 16 16 19 7 7 9 1 2 3 5 5 5 6 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 28 16 17 17 11 19 30 31 31 12 13 20 13 20 20 11 14 21 14 21 21 5 11 22 11 22 22 12 15 23 15 23 23 14 24 25 24 25 25 18 27 27 5 7 7 19 29 29 9 18 18 110.0163 109.7423 109.6987 122.4866 115.4242 122.0859 119.6843 120.3998 122.0014 117.7533 120.238 106.4534 113.8038 111.4053 101.9915 113.5763 109.3241 110.9947 106.4018 111.9162 103.7374 110.6713 112.7686 108.9691 106.662 110.526 114.5385 107.6978 108.4492 105.8346 110.5805 106.0622 113.2684 109.654 111.0715 112.7087 104.9873 111.3108 110.5995 108.3169 108.8507 119.9738 116.1024 123.9145 117.0857 125.918 116.9921 117.1248 120.5054 122.3546 116.3148 123.2838 120.4005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 6 8 10 26 -1 187.6548 -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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 14 13 13 13 26 26 26 28 28 28 16 16 16 17 17 17 13 13 17 17 13 13 16 16 8 8 8 19 19 17 17 30 30 31 31 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 2 2 2 11 11 11 21 21 21 1 1 1 12 12 12 23 23 23 5 5 27 27 16 16 29 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 13 13 13 14 14 14 12 12 12 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 11 11 11 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 5 11 22 12 15 23 11 14 21 14 24 25 1 11 22 1 11 22 18 27 18 27 4 7 4 7 12 13 20 4 5 9 18 7 18 7 18 2 14 21 2 14 21 2 14 21 1 5 22 1 5 22 1 5 22 1 15 23 1 15 23 1 15 23 3 24 25 3 24 25 3 24 25 19 29 19 29 7 9 7 -135.5314 -11.3875 106.3086 -10.5767 112.4555 -127.0301 66.9516 179.1681 -57.2396 53.4224 173.8776 -68.5115 13.0725 -106.2822 132.9975 -166.2763 74.3691 -46.3512 -177.7904 1.1458 1.5153 -179.5485 -5.4561 175.2418 175.1923 -4.1097 163.7926 -84.6731 39.4795 -175.6101 3.6225 179.557 -0.7673 -179.6999 0.6144 -0.6787 179.6356 -160.4578 85.6402 -35.5617 80.0072 -33.8948 -155.0967 -37.4958 -151.3977 87.4004 -85.9366 34.7025 155.0067 28.279 148.9182 -90.7777 148.7955 -90.5654 29.7388 -88.9697 149.7181 25.0268 28.1877 -93.1245 142.1842 147.9708 26.6586 -98.0327 49.5296 -67.6498 173.1394 168.1323 50.9528 -68.258 -67.9475 174.873 55.6622 1.4382 -179.9469 -177.4106 1.2042 -1.918 177.745 179.4948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1340999999999 AuxInfo=1/0/N:18,16,15,14,19,11,12,13,17,9,10,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,11.1,12.2,13.2,14.2,18.1/rA:31OOOO1NN2N2N2NN1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;;s8;s6;s2s11;s1s5s11;s1s12;s3s14;s5;s4s5s7;s16;s7s9s18;s11;s12;s13;s14;s15;s15;s2;s16;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234146 0.000000 2.785463 4.720271 0.000000 4.087931 5.015199 6.842217 0.000000 2.344903 4.445621 4.834163 2.307388 0.000000 3.071623 3.626022 4.636214 4.264949 2.803561 0.000000 4.691733 6.586649 7.058322 2.269732 2.409595 4.639475 0.000000 4.276310 4.136421 5.690634 4.896470 3.836026 1.245978 5.313507 0.000000 6.170708 8.525943 7.968423 4.595245 4.118013 5.964074 2.325519 6.574353 0.000000 5.396249 4.846273 6.713303 5.657966 4.869945 2.386568 6.090752 1.140594 7.275362 0.000000 2.366442 2.400858 4.486522 3.561762 2.490100 1.468002 4.585640 2.304362 6.341303 3.306356 0.000000 2.393614 1.427644 3.771171 4.814220 3.654674 2.432917 5.943563 3.141804 7.641670 4.028093 1.516230 0.000000 1.431948 3.052105 4.140729 2.813545 1.433292 2.472823 3.737260 3.564587 5.551093 4.633960 1.520960 2.365460 0.000000 1.440776 2.418652 2.391577 5.108579 3.540663 3.132817 5.947079 4.157487 7.448738 5.182203 2.407805 1.529719 2.335668 0.000000 2.395754 3.659078 1.418244 6.270142 4.347409 3.491283 6.694394 4.441357 7.813460 5.417180 3.382139 2.547751 3.465662 1.521539 0.000000 2.687987 5.318024 4.483447 3.547680 1.384493 3.023172 2.764466 4.086111 3.636666 5.131081 3.263929 4.254849 2.422431 3.866261 4.193435 0.000000 3.615964 5.241256 6.212804 1.232330 1.415797 3.769037 1.384519 4.541181 3.605873 5.406169 3.392222 4.707691 2.490502 4.794596 5.731286 2.419785 0.000000 3.984288 6.609966 5.553050 4.035145 2.382757 4.028939 2.440541 4.906791 2.456211 5.827859 4.461168 5.552226 3.665583 5.185181 5.390977 1.331624 2.802886 0.000000 4.846125 7.157379 6.820320 3.457008 2.742687 4.753291 1.307295 5.474166 1.375690 6.279106 5.008595 6.294386 4.175927 6.119632 6.584807 2.395578 2.344027 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2.344793 3.958114 0.000000 2.085365 2.414971 2.848493 5.763193 4.400247 4.138768 6.810959 5.355389 8.337028 6.527444 3.326536 2.180401 3.165540 1.106034 2.197011 4.721675 5.638055 6.092037 6.993518 4.136033 2.814150 3.532832 0.000000 2.815194 4.158885 2.046365 5.564824 3.841598 2.507846 5.948077 3.542016 7.035878 4.540157 3.045445 2.770941 3.386571 2.187302 1.101080 3.685444 5.089455 4.797575 5.825006 4.108691 2.720299 4.415792 3.108202 0.000000 3.436619 3.901165 2.136331 6.783794 5.200743 3.821976 7.494075 5.013319 8.705254 6.086800 3.921998 2.876378 4.342122 2.166592 1.112819 5.169768 6.488009 6.388454 7.450776 4.895411 2.608149 5.154882 2.488331 1.800705 0.000000 3.913263 0.990782 5.756005 4.846920 4.959312 3.915383 6.836190 4.820892 8.938338 5.865837 2.732497 2.026819 3.572281 3.289445 4.514985 6.003667 5.463428 7.273679 7.593155 2.522174 2.405198 3.421926 3.389110 4.785106 4.602358 0.000000 2.276314 5.216672 2.984511 4.435557 2.103081 3.595497 3.913860 4.082592 4.622846 4.815341 3.651936 4.202603 2.666724 3.306299 3.274327 1.093769 3.448030 2.189523 3.443430 4.561915 4.856204 3.532752 4.070450 3.039225 4.382700 5.929031 0.000000 3.042295 4.908593 0.991005 7.056331 5.014507 5.035736 7.288583 6.118084 8.144305 7.147850 4.872202 4.141905 4.431131 2.652769 2.025245 4.575666 6.471558 5.697566 6.973450 5.924117 4.480775 5.140927 2.597280 2.882896 2.466835 5.843333 3.534182 0.000000 4.723247 7.550052 5.181375 5.201613 3.383121 5.215834 3.452409 5.098051 2.740519 5.280139 5.595613 6.517030 4.653646 5.820941 5.633982 2.152492 3.937708 1.091375 2.231198 6.279894 7.097231 5.340596 6.614400 5.135161 6.699090 8.140428 2.546802 5.783448 0.000000 6.720324 9.233380 7.651097 5.599654 4.736278 6.689162 3.259971 6.136490 1.016042 5.878417 7.074026 8.307987 6.207760 7.916461 7.917318 4.037636 4.455620 2.674432 2.098662 7.443435 8.905784 6.649277 8.754518 7.306826 8.979001 9.649784 4.832426 8.261237 2.539844 0.000000 6.939345 9.031750 8.413435 4.735309 4.658034 6.615796 2.469800 5.892876 1.018923 5.508694 6.854649 8.258480 6.089879 8.155168 8.413167 4.470877 3.847401 3.360420 2.057747 6.961015 8.891547 6.327094 9.007984 7.789466 9.460732 9.293340 5.479641 9.013109 3.751835 1.764441 0.000000 0.5974500 0.2763148 0.2435681 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= 206 206 206 207 208 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8668 LenP2D= 28647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.98D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -977.863537243066 -976.231935521103 1.631601721963 -977.478079588032 -1.246144066929 -978.015004255915 -0.536924667883 -977.979586203871 0.035418052043 -978.190871127109 -0.211284923238 -978.248259661488 -0.057388534378 -978.250761020550 -0.002501359062 -978.251982108193 -0.001221087643 -978.252121196193 -0.000139088000 -978.252178129530 -0.000056933337 -978.252184319127 -0.000006189596 -978.252163010604 0.000021308522 -978.252161420424 0.000001590181 -978.252163305380 -0.000001884956 -978.252163446388 -0.000000141008 -978.252163581162 -0.000000134774 -978.252163595751 -0.000000014589 -978.252163596844 -0.000000001093 -978.252163596909 -0.000000000065 -978.252163596930 -0.000000000020 -978.252163597 21 9.754251257708e+02 -5.309358780528e+03 1.845556556473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01453620e+00 -2.33238100e-01 -1.56731241e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012172009 -0.018879771 -0.007665870 -0.009192976 -0.014774384 0.025940087 0.011803069 -0.023766845 -0.017314171 -0.021910599 0.022075256 0.043204359 0.007274239 -0.015395681 -0.022320496 0.013335069 -0.019896088 -0.015439122 0.005964420 0.008624256 0.014881303 0.007682499 -0.068185165 0.030712986 0.003649993 -0.000739317 -0.002776617 -0.011722521 0.093405273 -0.035891837 0.003809430 0.011353273 -0.002762787 -0.015293926 0.000043908 -0.000773803 0.006259038 0.002003694 0.022471335 -0.013046369 0.003457397 -0.006834303 -0.002950426 0.009826746 0.000040337 -0.034074333 -0.000935553 -0.001662404 0.020213705 -0.003620833 -0.007850032 0.055671101 0.008501610 -0.000006750 -0.006628691 -0.021548142 -0.038142145 -0.001068614 0.004112595 0.005596469 0.001088532 0.001889472 -0.013902889 0.005685846 0.008868707 0.006675461 -0.008280638 0.001161845 0.006430917 0.004039749 0.002402668 -0.002601438 -0.010955344 0.010269394 0.000077862 -0.003815109 0.015635669 0.007350590 -0.007740758 -0.001602880 0.003868470 -0.007328482 -0.012071960 0.010250676 -0.001528615 -0.003720835 -0.005777717 -0.002860605 -0.001533071 -0.001784946 -0.000250692 0.003038761 0.006006477 0.093405273 0.018767013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.287896429602 -978.287922356124 -0.000025926522 -978.287922319089 0.000000037035 -978.287922628023 -0.000000308934 -978.287922693588 -0.000000065564 -978.287922721559 -0.000000027972 -978.287922729236 -0.000000007676 -978.287922729402 -0.000000000166 -978.287922729495 -0.000000000094 -978.287922729513 -0.000000000017 -978.287922730 10 9.740001721644e+02 -5.331326263902e+03 1.857829368018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791716 -18.789487 -18.772148 -18.726312 -14.167845 -14.086579 -14.068112 -14.063487 -14.029943 -13.987021 -10.017826 -10.009973 -10.001213 -9.989621 -9.979607 -9.975824 -9.966000 -9.957963 -9.919648 -1.054482 -0.987163 -0.961310 -0.952145 -0.937279 -0.914048 -0.893430 -0.872288 -0.809708 -0.753229 -0.731924 -0.704487 -0.637960 -0.617266 -0.603292 -0.586355 -0.555899 -0.532429 -0.515947 -0.495717 -0.490973 -0.486908 -0.475177 -0.462938 -0.452865 -0.449028 -0.442035 -0.418051 -0.416190 -0.401089 -0.396639 -0.391755 -0.388907 -0.387108 -0.378508 -0.352336 -0.347936 -0.332830 -0.321551 -0.306601 -0.304517 -0.290494 -0.272862 -0.255705 -0.243514 -0.234470 -0.226976 -0.218999 -0.215936 -0.207333 -0.202951 -0.090480 -0.069945 -0.052005 -0.029967 0.005527 0.018438 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-0.162754 0.005167 -0.094356 -0.352411 -0.064174 0.050469 -0.353154 0.192056 0.333331 0.250315 0.289037 0.261069 0.263789 0.197561 0.346813 0.314420 0.339747 0.233449 0.319187 0.340983 0.00000 -8.13277228e-01 -1.02023066e+00 -8.16749428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0671 -2.5932 -2.0760 3.9124 -81.4191 -113.4154 -117.0615 -14.7532 -16.7088 2.7947 22.5462 -9.4500 -13.0962 -14.7532 -16.7088 2.7947 82.7162 -31.1624 17.6100 -40.1468 -29.6783 -53.4338 17.2068 2.4478 19.5140 -1.3219 -2871.4204 -1337.0353 -973.0432 -221.0111 -69.8286 -160.8283 -57.4210 140.3269 -71.5408 -759.7987 -763.6356 -434.0712 46.2990 -10.0219 -183.6677 0 -978.2879227 4.463E-9 4.461E-5 16.762546,-7.0258693,-9.7366766,-10.9686277,-12.4225733,2.0777904 C01 [X(C9H12N6O4)] -0.8132772 -1.0202307 -0.8167494 @ -0.000011199 -0.000016186 0.000004289 0.000032418 0.000000457 -0.000041680 -0.000065218 -0.000013628 -0.000047006 -0.000041852 0.000026953 0.000018014 0.000046149 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256.1340999999999 AuxInfo=1/0/N:18,16,15,14,19,11,12,13,17,9,10,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,11.1,12.2,13.2,14.2,18.1/rA:31OOOO1NN2N2N2NN1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;;s8;s6;s2s11;s1s5s11;s1s12;s3s14;s5;s4s5s7;s16;s7s9s18;s11;s12;s13;s14;s15;s15;s2;s16;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000125654 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H12N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1340999999999 0 1 AuxInfo=1/0/N:18,16,15,14,19,11,12,13,17,9,10,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,11.1,12.2,13.2,14.2,18.1/rA:31OOOO1NN2N2N2NN1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;;s8;s6;s2s11;s1s5s11;s1s12;s3s14;s5;s4s5s7;s16;s7s9s18;s11;s12;s13;s14;s15;s15;s2;s16;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14632.inp" -scrdir="/scratch/" chk=000125654-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000076 0.111386 0.031000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.634327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.2087853341 214 504 214 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1340999999999 AuxInfo=1/0/N:18,16,15,14,19,11,12,13,17,9,10,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,11.1,12.2,13.2,14.2,18.1/rA:31OOOO1NN2N2N2NN1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;;s8;s6;s2s11;s1s5s11;s1s12;s3s14;s5;s4s5s7;s16;s7s9s18;s11;s12;s13;s14;s15;s15;s2;s16;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.088190 0.000000 2.870301 4.888696 0.000000 4.112988 4.826503 6.613479 0.000000 2.390077 4.504890 4.526596 2.333793 0.000000 3.200744 3.723884 4.321472 3.652788 2.898804 0.000000 4.794269 6.598503 6.736426 2.360201 2.423555 4.526113 0.000000 4.159973 4.776540 5.340381 3.378637 3.089509 1.269187 3.995380 0.000000 6.271926 8.587554 7.540332 4.677469 4.107485 6.127696 2.318609 5.524730 0.000000 5.225005 5.901425 6.320627 3.737211 3.779214 2.443126 3.977670 1.184622 5.266114 0.000000 2.427815 2.488173 4.406663 3.054696 2.562369 1.492760 4.494601 2.390742 6.416021 3.516219 0.000000 2.418801 1.464866 3.867793 4.485090 3.726736 2.440581 5.919180 3.626641 7.734837 4.800589 1.553776 0.000000 1.458297 3.045324 4.093822 2.686294 1.478030 2.563966 3.738790 3.250058 5.580009 4.241079 1.567441 2.425510 0.000000 1.488162 2.409397 2.502259 5.018054 3.562546 3.075960 5.970124 4.287622 7.486675 5.452463 2.436334 1.543519 2.413899 0.000000 2.491000 3.742247 1.463487 5.932455 4.175800 3.228728 6.476567 4.390456 7.643335 5.468053 3.297855 2.576827 3.445195 1.541849 0.000000 2.716422 5.418477 4.014270 3.601152 1.378392 3.488387 2.823095 3.676622 3.678407 4.252334 3.542270 4.462046 2.504599 3.889604 4.071784 0.000000 3.720988 5.237846 5.972285 1.270287 1.463053 3.534199 1.379015 3.252750 3.598699 3.586108 3.219543 4.638636 2.486329 4.820433 5.519580 2.486553 0.000000 4.088319 6.747234 5.099742 4.110681 2.390463 4.469342 2.466080 4.315221 2.449922 4.546334 4.724092 5.780581 3.763935 5.258913 5.302781 1.382241 2.846619 0.000000 4.929285 7.218731 6.383243 3.565333 2.732780 4.891856 1.354163 4.431859 1.375184 4.400041 5.078988 6.374852 4.206902 6.140384 6.385996 2.414821 2.371787 1.447757 0.000000 3.324991 2.655238 5.500550 2.652863 3.067110 2.156655 4.552291 2.625845 6.676264 3.564845 1.104331 2.237492 2.195909 3.393588 4.363505 4.262352 3.244007 5.315310 5.390453 0.000000 3.350597 2.140792 4.115494 5.230484 4.529826 2.512914 6.621946 3.682719 8.364164 4.808481 2.203454 1.107356 3.385315 2.220734 2.669502 5.160388 5.396753 6.421566 7.039032 2.774447 0.000000 2.116125 2.994486 4.962272 2.473443 2.097350 3.450832 3.924961 4.025899 5.937632 4.938942 2.185050 2.910278 1.105095 3.063617 4.337034 3.264095 2.626358 4.395269 4.609057 2.344794 3.958114 0.000000 2.085364 2.414971 2.848493 5.763193 4.400248 4.138768 6.810959 5.355389 8.337028 6.527444 3.326536 2.180401 3.165539 1.106034 2.197012 4.721674 5.638055 6.092037 6.993517 4.136033 2.814151 3.532832 0.000000 2.815194 4.158885 2.046365 5.564824 3.841597 2.507846 5.948077 3.542016 7.035878 4.540157 3.045445 2.770941 3.386570 2.187302 1.101080 3.685444 5.089454 4.797575 5.825005 4.108691 2.720300 4.415791 3.108202 0.000000 3.436619 3.901166 2.136332 6.783795 5.200743 3.821976 7.494076 5.013319 8.705255 6.086800 3.921998 2.876379 4.342123 2.166593 1.112819 5.169768 6.488009 6.388454 7.450776 4.895412 2.608149 5.154882 2.488331 1.800705 0.000000 3.913263 0.990782 5.756005 4.846921 4.959313 3.915383 6.836191 4.820892 8.938338 5.865837 2.732497 2.026819 3.572281 3.289445 4.514985 6.003667 5.463428 7.273679 7.593156 2.522174 2.405198 3.421927 3.389110 4.785106 4.602358 0.000000 2.276314 5.216672 2.984510 4.435558 2.103082 3.595497 3.913860 4.082592 4.622846 4.815341 3.651936 4.202603 2.666724 3.306300 3.274327 1.093769 3.448029 2.189524 3.443430 4.561915 4.856205 3.532751 4.070449 3.039225 4.382701 5.929032 0.000000 3.042295 4.908594 0.991004 7.056332 5.014508 5.035736 7.288583 6.118084 8.144305 7.147850 4.872202 4.141905 4.431131 2.652769 2.025244 4.575666 6.471558 5.697566 6.973450 5.924117 4.480776 5.140927 2.597281 2.882895 2.466835 5.843334 3.534181 0.000000 4.723248 7.550052 5.181375 5.201613 3.383120 5.215834 3.452409 5.098051 2.740519 5.280139 5.595613 6.517030 4.653646 5.820942 5.633982 2.152492 3.937708 1.091375 2.231198 6.279894 7.097232 5.340595 6.614400 5.135161 6.699090 8.140428 2.546802 5.783448 0.000000 6.720325 9.233381 7.651097 5.599654 4.736278 6.689162 3.259970 6.136490 1.016043 5.878418 7.074026 8.307987 6.207760 7.916462 7.917319 4.037636 4.455621 2.674432 2.098663 7.443436 8.905784 6.649277 8.754518 7.306825 8.979002 9.649785 4.832426 8.261237 2.539844 0.000000 6.939345 9.031751 8.413435 4.735309 4.658034 6.615796 2.469800 5.892877 1.018923 5.508694 6.854649 8.258480 6.089879 8.155169 8.413167 4.470877 3.847402 3.360420 2.057747 6.961016 8.891548 6.327094 9.007984 7.789466 9.460733 9.293341 5.479641 9.013110 3.751835 1.764442 0.000000 C9H12N6O4 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 0 256.1340999999999 AuxInfo=1/0/N:18,16,15,14,19,11,12,13,17,9,10,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,11.1,12.2,13.2,14.2,18.1/rA:31OOOO1NN2N2N2NN1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;;s8;s6;s2s11;s1s5s11;s1s12;s3s14;s5;s4s5s7;s16;s7s9s18;s11;s12;s13;s14;s15;s15;s2;s16;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5974500 0.2763148 0.2435681 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= 9591 NPrTT= 49890 LenC2= 8668 LenP2D= 28647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.98D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -977.914402755329 -976.950966310757 0.963436444572 -977.626640965871 -0.675674655115 -977.769156127416 -0.142515161545 -978.171882321213 -0.402726193796 -978.228685361526 -0.056803040313 -978.277011526754 -0.048326165228 -978.286692176718 -0.009680649963 -978.287804975323 -0.001112798605 -978.287917643645 -0.000112668322 -978.287935568654 -0.000017925009 -978.287937626235 -0.000002057581 -978.287924462612 0.000013163623 -978.287924608804 -0.000000146193 -978.287924424908 0.000000183896 -978.287924695688 -0.000000270779 -978.287924870518 -0.000000174830 -978.287924875885 -0.000000005367 -978.287924876235 -0.000000000350 -978.287924876271 -0.000000000036 -978.287924876270 0.000000000001 -978.287924876 21 9.740001464958e+02 -5.331326193258e+03 1.857829336552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604892. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 4.46D+02 8.51D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 6.40D+02 7.39D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 3.17D+00 2.80D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 3.36D-03 5.80D-03. 82 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 8.41D-07 6.79D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 5.82D-11 8.92D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 6.13D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.13D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.247 5.107 147.934 22.158 6.190 108.671 410.435 -4.641 304.981 90.586 15.663 204.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2384S Sun Jul 2 05:43:09 2017 -18.79171 -18.78948 -18.77215 -18.72631 -14.16786 -14.08659 -14.06812 -14.06350 -14.02995 -13.98703 -10.01783 -10.00998 -10.00122 -9.98961 -9.97960 -9.97581 -9.96600 -9.95795 -9.91964 -1.05449 -0.98716 -0.96131 -0.95214 -0.93728 -0.91405 -0.89343 -0.87229 -0.80971 -0.75323 -0.73192 -0.70448 -0.63796 -0.61726 -0.60329 -0.58636 -0.55590 -0.53243 -0.51595 -0.49571 -0.49097 -0.48691 -0.47518 -0.46294 -0.45287 -0.44903 -0.44204 -0.41805 -0.41619 -0.40109 -0.39664 -0.39175 -0.38891 -0.38711 -0.37851 -0.35234 -0.34794 -0.33283 -0.32155 -0.30660 -0.30452 -0.29049 -0.27286 -0.25570 -0.24351 -0.23447 -0.22698 -0.21900 -0.21594 -0.20733 -0.20295 -0.09049 -0.06995 -0.05201 -0.02998 0.00553 0.01845 0.03772 0.05118 0.05552 0.06289 0.07204 0.08904 0.09671 0.10356 0.10984 0.11799 0.12241 0.12432 0.13445 0.13872 0.14422 0.15549 0.15944 0.16860 0.17327 0.18473 0.20447 0.20941 0.21630 0.22451 0.23066 0.23970 0.24882 0.25947 0.27351 0.28268 0.29000 0.29775 0.30556 0.31499 0.32728 0.33314 0.34034 0.34316 0.34867 0.35240 0.36125 0.36987 0.37524 0.38475 0.39078 0.39829 0.40324 0.40706 0.41597 0.42209 0.42906 0.45096 0.46208 0.46997 0.47825 0.48194 0.49756 0.49840 0.51551 0.52966 0.53944 0.55452 0.55788 0.56893 0.58734 0.61112 0.63112 0.64119 0.65015 0.65772 0.68852 0.69194 0.70956 0.71551 0.72249 0.74456 0.75873 0.77336 0.80927 0.82280 0.82856 0.83666 0.85133 0.86071 0.87915 0.88236 0.89626 0.90299 0.92097 0.94177 0.96295 0.97396 0.98685 0.99979 1.00818 1.02324 1.02976 1.03806 1.06650 1.09744 1.10591 1.14256 1.14387 1.17624 1.20239 1.25509 1.26678 1.29351 1.29774 1.34825 1.36690 1.41371 1.48502 1.51766 1.56519 1.65016 1.72437 1.75625 1.84032 22.31624 22.41757 22.44711 22.50062 22.51222 22.55789 22.60226 22.61590 22.68504 31.13815 31.45769 31.48270 31.50713 31.53590 31.55918 41.47065 41.51993 41.55990 41.58787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.270952 -0.433628 -0.430163 -0.280911 -0.224133 -0.082441 -0.038836 0.017247 -0.621604 -0.044801 -0.299456 -0.162729 0.004572 -0.094039 -0.352490 -0.064306 0.050336 -0.353175 0.191816 0.333213 0.250290 0.289146 0.261005 0.263804 0.197546 0.346811 0.314463 0.339740 0.233497 0.319197 0.340982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N N N C C C C C C C C C -0.270952 -0.086817 -0.090423 -0.280911 -0.224133 -0.082441 -0.038836 0.017247 0.038574 -0.044801 0.033757 0.087561 0.293718 0.166965 0.108861 0.250157 0.050336 -0.119679 0.191816 0.00000 -8.28375380e-01 1.20873249e+00 4.71042463e-01 2.02247022e+02 5.10741532e+00 1.47933741e+02 2.21583386e+01 6.19041412e+00 1.08670600e+02 -14.5948 -5.1638 -0.0010 -0.0009 -0.0005 4.5376 8.9043 28.0088 50.2536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7880 27.9066 50.2379 52.5266 74.2189 113.5124 124.3413 141.6435 163.1866 188.1864 205.5751 225.5881 272.4129 286.4751 301.9288 315.4981 329.1259 350.0204 358.4191 406.4851 430.8022 440.3765 442.4120 478.6207 527.5075 536.0613 563.2779 570.5144 588.8725 607.4577 695.6227 718.1287 731.8820 737.6400 768.7472 782.7877 791.0683 816.0467 889.4823 923.6143 934.6206 948.1338 962.5161 982.5552 983.4607 1019.5714 1020.5103 1047.8586 1052.2202 1066.9622 1075.7925 1170.8611 1175.6865 1185.2734 1205.8413 1213.8075 1248.6122 1256.6145 1262.2095 1286.2833 1291.7828 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