Gaussian 09 GINC-KIMIK2028 CBGUSER 000295445 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1708999999998 0 1 AuxInfo=1/0/N:14,22,21,20,19,18,12,13,11,8,9,10,16,15,17,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s7s8;s9s10;s8;s9s12;s8;s1;s2s15;s1s3s6;s15;s16;s18;s19s20;s2;s11;s12;s13;s14;s14;s14;s6;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12006.inp" -scrdir="/scratch/" chk=000295445.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295445 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 15 15 16 18 18 19 19 20 20 21 22 22 22 15 17 16 22 17 7 7 9 17 29 10 10 12 14 11 13 11 23 13 24 25 26 27 28 16 18 19 20 30 21 31 21 32 33 34 35 36 1.4089 1.4008 1.3694 1.4498 1.2056 1.2225 1.22 1.4306 1.4001 1.0252 1.4809 1.4061 1.4144 1.4849 1.3976 1.4157 1.4086 1.0966 1.3847 1.093 1.0995 1.0969 1.1055 1.1058 1.4084 1.4014 1.4132 1.3923 1.0902 1.3899 1.0896 1.4046 1.0884 1.0909 1.0932 1.0952 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 15 16 9 9 17 4 4 5 10 10 12 6 6 11 7 7 8 9 9 10 8 8 13 9 9 12 8 8 8 26 26 27 1 1 16 2 2 15 1 1 3 15 15 20 16 16 21 18 18 21 19 19 20 2 2 2 34 34 35 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 22 17 29 29 5 10 10 12 14 14 11 13 13 8 11 11 10 23 23 13 24 24 12 25 25 26 27 28 27 28 28 16 18 18 15 19 19 3 6 6 20 30 30 21 31 31 21 32 32 20 33 33 34 35 36 35 36 36 117.4373 118.4075 124.1362 117.5842 118.1735 124.0105 117.1705 118.819 117.6463 122.7752 119.5785 117.7579 122.3055 119.9348 122.2693 116.3167 121.414 119.5459 121.6629 118.7911 121.8596 118.8901 119.2503 119.5993 120.1794 120.2213 113.5636 111.6071 111.5255 107.4839 107.4863 104.672 118.7232 119.8749 121.24 128.694 112.5315 118.7535 125.2554 105.4472 129.2959 119.2541 119.5428 121.2007 119.8006 118.5801 121.6182 120.1039 119.9837 119.9121 120.8349 119.5828 119.582 110.0131 110.1577 101.6019 111.6393 111.4516 111.5437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 17 17 15 15 22 22 16 16 16 17 17 29 29 9 9 29 29 4 4 5 5 12 12 14 14 10 10 14 14 10 10 10 12 12 12 6 6 13 13 6 6 11 11 7 7 8 8 8 8 24 24 1 1 18 18 1 1 16 16 2 2 15 15 15 15 30 30 16 16 31 31 18 18 32 32 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 15 15 17 17 16 16 22 22 22 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 18 3 6 15 19 34 35 36 11 13 11 13 1 3 1 3 8 11 8 11 7 11 7 11 13 24 13 24 26 27 28 26 27 28 10 23 10 23 12 25 12 25 9 23 9 23 9 25 9 25 2 19 2 19 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -124.1694 60.3971 1.0606 -179.3452 5.5738 -176.139 63.4453 -60.0436 -178.3831 -177.6592 2.8374 -1.4823 179.0143 179.4493 -0.9789 3.2933 -177.1349 178.7896 -1.1958 -1.181 178.8336 -179.9369 0.0477 0.069 -179.9464 0.0157 -179.9749 -179.99 0.0194 -179.6394 -57.9523 58.732 0.3667 122.0538 -121.262 -179.3969 0.5853 0.1187 -179.8991 179.4356 -0.6203 -0.0572 179.8868 179.8702 -0.1125 -0.1153 179.902 -0.0109 -179.955 179.9797 0.0357 4.2385 -173.957 179.6072 1.4118 174.2228 -6.3316 -1.0932 178.3523 -179.3866 0.9936 -0.9114 179.4688 0.2677 -179.9345 -179.1684 0.6294 0.1166 -179.6819 179.7246 -0.074 0.2136 -179.9878 -179.5844 0.2142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10405 LenP2D= 32987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00126 0.00251 0.00506 0.00716 0.00853 0.01199 0.01507 0.01539 0.01626 0.01726 0.01845 0.01915 0.01987 0.02002 0.02041 0.02055 0.02069 0.02074 0.02103 0.02108 0.02124 0.02142 0.02156 0.02160 0.02280 0.02459 0.06675 0.07292 0.07347 0.09762 0.10049 0.10739 0.15130 0.15799 0.15910 0.15957 0.15976 0.15992 0.16000 0.16001 0.16007 0.16018 0.16029 0.16164 0.16264 0.16779 0.20320 0.21887 0.22198 0.22577 0.22697 0.23206 0.23931 0.24188 0.24497 0.24977 0.25021 0.25206 0.25364 0.26048 0.27688 0.30406 0.32574 0.33034 0.33129 0.33961 0.34021 0.34032 0.34183 0.34276 0.34327 0.34465 0.34733 0.34760 0.34848 0.35013 0.35450 0.38669 0.38976 0.39878 0.40959 0.41377 0.42226 0.43293 0.43513 0.43597 0.44121 0.44487 0.45104 0.45330 0.46181 0.46725 0.47448 0.47910 0.50676 0.52087 0.61450 0.64577 0.79284 0.94633 0.99918 RFO step: Lambda=-4.07138385D-09. 1 2 3 0.00339231 0.00000437 0.00000000 0.00000255 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.71063 2.69131 2.64431 2.78665 2.36097 2.44555 2.43976 2.68115 2.61790 1.93308 2.81277 2.69662 2.68545 2.86268 2.66409 2.68658 2.66941 2.06835 2.65748 2.07001 2.06358 2.08456 2.08573 2.08573 2.68452 2.66437 2.68114 2.66257 2.06902 2.65992 2.06777 2.67638 2.06787 2.06932 2.09031 2.08382 2.08026 2.07090 2.09184 2.22029 2.05503 2.00783 2.14726 2.05919 2.07674 2.00806 2.19925 2.07587 2.05524 2.15061 2.07733 2.13052 2.01073 2.14193 2.09701 2.12802 2.05816 2.15961 2.05793 2.06564 2.08243 2.09173 2.10903 1.91583 1.95087 1.95194 1.90041 1.90085 1.84174 2.08569 2.08060 2.11274 2.20900 2.01164 2.06177 2.18479 1.85722 2.24106 2.09736 2.07600 2.10977 2.11087 2.04963 2.12262 2.08395 2.09373 2.10546 2.09898 2.08616 2.09799 1.93816 1.94052 1.82562 1.92146 1.91599 1.92004 -2.06910 1.16925 0.14890 -3.00794 0.56321 -2.62157 0.75415 -1.39172 2.81981 3.13173 -0.00746 -0.01895 3.12505 -3.10277 0.02292 0.04770 -3.10980 -3.12364 0.01873 0.01900 -3.12182 -3.14152 -0.00076 0.00121 -3.14121 0.00164 -3.13973 -3.14101 0.00081 3.13125 -1.04135 1.01939 -0.00917 2.10142 -2.12102 -3.13727 0.00400 0.00202 -3.13990 3.13797 -0.00492 -0.00119 3.13910 3.13978 -0.00151 -0.00103 3.14086 -0.00070 -3.14098 3.14067 0.00039 0.09336 -3.00394 3.13636 0.03907 3.02135 -0.10872 -0.02194 3.13118 -3.12778 0.02489 -0.02552 3.12714 -0.00951 -3.14087 3.12033 -0.01103 -0.00509 -3.13580 3.12496 -0.00575 0.02290 -3.12964 -3.12899 0.00165 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00020 0.00008 0.00001 -0.00001 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0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00042 -0.00042 -0.00001 0.00012 -0.00008 -0.00003 -0.00012 0.00010 0.00002 0.00005 -0.00009 0.00004 0.00002 0.00000 -0.00002 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00010 -0.00001 -0.00005 0.00458 0.00456 0.00077 0.00068 -0.00118 -0.00103 0.00004 -0.00004 0.00002 -0.00032 -0.00046 -0.00041 -0.00055 -0.00017 -0.00026 -0.00008 -0.00017 0.00005 0.00001 0.00005 0.00001 -0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00005 -0.00002 -0.00012 -0.00012 -0.00011 -0.00007 -0.00007 -0.00006 -0.00018 -0.00016 -0.00004 -0.00002 0.00018 0.00018 0.00003 0.00004 0.00007 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00016 -0.00001 0.00015 -0.00001 0.00001 0.00020 -0.00003 0.00016 -0.00012 -0.00011 0.00003 0.00004 0.00005 0.00004 -0.00015 -0.00016 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 2.71071 2.69128 2.64423 2.78665 2.36097 2.44554 2.43974 2.68116 2.61789 1.93308 2.81274 2.69661 2.68544 2.86267 2.66409 2.68657 2.66941 2.06835 2.65747 2.07001 2.06358 2.08455 2.08572 2.08572 2.68452 2.66434 2.68116 2.66256 2.06903 2.65991 2.06776 2.67637 2.06787 2.06932 2.09027 2.08384 2.08026 2.07070 2.09193 2.22028 2.05504 2.00784 2.14725 2.05919 2.07675 2.00806 2.19925 2.07588 2.05526 2.15059 2.07733 2.13050 2.01074 2.14194 2.09699 2.12802 2.05817 2.15961 2.05794 2.06564 2.08244 2.09172 2.10902 1.91584 1.95085 1.95195 1.90042 1.90083 1.84175 2.08611 2.08019 2.11273 2.20913 2.01156 2.06174 2.18468 1.85732 2.24107 2.09741 2.07591 2.10981 2.11089 2.04963 2.12261 2.08390 2.09376 2.10548 2.09900 2.08615 2.09798 1.93813 1.94048 1.82564 1.92155 1.91598 1.91999 -2.06452 1.17382 0.14967 -3.00727 0.56203 -2.62260 0.75419 -1.39175 2.81983 3.13141 -0.00792 -0.01936 3.12449 -3.10293 0.02266 0.04763 -3.10997 -3.12359 0.01874 0.01905 -3.12181 -3.14157 -0.00077 0.00121 -3.14117 0.00163 -3.13971 -3.14106 0.00079 3.13112 -1.04147 1.01928 -0.00924 2.10135 -2.12108 -3.13746 0.00384 0.00197 -3.13992 3.13815 -0.00474 -0.00116 3.13914 3.13985 -0.00146 -0.00100 3.14088 -0.00070 -3.14099 3.14064 0.00035 0.09351 -3.00394 3.13651 0.03906 3.02136 -0.10851 -0.02197 3.13134 -3.12789 0.02478 -0.02549 3.12719 -0.00946 -3.14083 3.12018 -0.01119 -0.00510 -3.13580 3.12494 -0.00576 0.02287 -3.12969 -3.12901 0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.010906 0.003393 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.777777e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 15 15 16 18 18 19 19 20 20 21 22 22 22 15 17 16 22 17 7 7 9 17 29 10 10 12 14 11 13 11 23 13 24 25 26 27 28 16 18 19 20 30 21 31 21 32 33 34 35 36 1.4344 1.4242 1.3993 1.4746 1.2494 1.2941 1.2911 1.4188 1.3853 1.0229 1.4885 1.427 1.4211 1.5149 1.4098 1.4217 1.4126 1.0945 1.4063 1.0954 1.092 1.1031 1.1037 1.1037 1.4206 1.4099 1.4188 1.409 1.0949 1.4076 1.0942 1.4163 1.0943 1.095 1.1061 1.1027 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 15 16 9 9 17 4 4 5 10 10 12 6 6 11 7 7 8 9 9 10 8 8 13 9 9 12 8 8 8 26 26 27 1 1 16 2 2 15 1 1 3 15 15 20 16 16 21 18 18 21 19 19 20 2 2 2 34 34 35 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 22 17 29 29 5 10 10 12 14 14 11 13 13 8 11 11 10 23 23 13 24 24 12 25 25 26 27 28 27 28 28 16 18 18 15 19 19 3 6 6 20 30 30 21 31 31 21 32 32 20 33 33 34 35 36 35 36 36 118.654 119.8538 127.2132 117.7447 115.0402 123.0287 117.9829 118.9884 115.0532 126.0079 118.9388 117.7568 123.2209 119.0221 122.0698 115.2064 122.7237 120.1497 121.9264 117.9238 123.7368 117.9108 118.3524 119.3142 119.8474 120.8384 109.7688 111.7763 111.8382 108.8854 108.9105 105.5237 119.5012 119.2098 121.0511 126.5666 115.2585 118.1309 125.1795 106.4107 128.4031 120.17 118.946 120.8807 120.9441 117.4353 121.6174 119.4015 119.9617 120.6341 120.2629 119.5282 120.206 111.0483 111.1839 104.6004 110.0913 109.7781 110.0101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 17 17 15 15 22 22 16 16 16 17 17 29 29 9 9 29 29 4 4 5 5 12 12 14 14 10 10 14 14 10 10 10 12 12 12 6 6 13 13 6 6 11 11 7 7 8 8 8 8 24 24 1 1 18 18 1 1 16 16 2 2 15 15 15 15 30 30 16 16 31 31 18 18 32 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 15 15 17 17 16 16 22 22 22 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 18 3 6 15 19 34 35 36 11 13 11 13 1 3 1 3 8 11 8 11 7 11 7 11 13 24 13 24 26 27 28 26 27 28 10 23 10 23 12 25 12 25 9 23 9 23 9 25 9 25 2 19 2 19 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -118.5508 66.9933 8.5314 -172.3424 32.2696 -150.2052 43.2095 -79.7395 161.5631 179.4346 -0.4275 -1.0859 179.0519 -177.7755 1.3132 2.7331 -178.1783 -178.9713 1.073 1.0886 -178.8671 -179.996 -0.0436 0.0693 -179.9783 0.0938 -179.8934 -179.9666 0.0462 179.4072 -59.665 58.4069 -0.5252 120.4026 -121.5255 -179.7526 0.2291 0.1155 -179.9028 179.7926 -0.2821 -0.0679 179.8574 179.8961 -0.0863 -0.0593 179.9583 -0.0401 -179.9646 179.9471 0.0225 5.3491 -172.1129 179.7003 2.2383 173.1105 -6.2291 -1.2569 179.4035 -179.2085 1.4259 -1.4623 179.1722 -0.5448 -179.9585 178.7818 -0.6319 -0.2916 -179.6682 179.0472 -0.3294 1.3122 -179.3154 -179.2781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:14,22,21,20,19,18,12,13,11,8,9,10,16,15,17,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s7s8;s9s10;s8;s9s12;s8;s1;s2s15;s1s3s6;s15;s16;s18;s19s20;s2;s11;s12;s13;s14;s14;s14;s6;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947520 0.000000 2.316293 4.522932 0.000000 6.947193 9.010776 7.012753 0.000000 8.185830 10.385960 7.651195 2.156703 0.000000 2.228700 4.750191 2.356237 4.905978 5.975327 0.000000 7.055863 9.246947 6.714945 1.222470 1.220029 4.873452 0.000000 6.423797 8.746970 5.287307 3.600737 2.822411 4.260605 2.528601 0.000000 3.613569 6.049788 2.977086 4.066986 4.746350 1.430573 3.748945 2.830709 0.000000 5.944962 8.242424 5.327214 2.311064 2.328853 3.716972 1.480939 1.406099 2.424649 0.000000 4.623527 6.939470 4.356065 2.669508 3.562391 2.421167 2.454996 2.454789 1.397568 1.408610 0.000000 5.698815 8.020804 4.183972 4.723706 4.229663 3.745223 3.796824 1.414433 2.420360 2.413176 2.797067 0.000000 4.327572 6.697454 2.857831 4.922346 5.015279 2.493092 4.278070 2.446554 1.415706 2.798642 2.435583 1.384698 0.000000 7.900138 10.187222 6.646669 4.219437 2.638456 5.745383 3.000639 1.484942 4.315231 2.538265 3.830652 2.505835 3.791220 0.000000 1.408902 2.504049 2.758777 8.349907 9.527832 3.553833 8.420767 7.601584 4.860653 7.251945 5.973155 6.722141 5.338597 9.053718 0.000000 2.423997 1.369406 3.847131 9.182137 10.452863 4.538812 9.326403 8.606011 5.865352 8.210907 6.911640 7.751107 6.379782 10.056636 1.408386 0.000000 1.400754 3.999105 1.205615 6.292663 7.233492 1.400095 6.184437 5.200903 2.500950 4.922019 3.735921 4.356587 2.973665 6.653283 2.401214 3.500720 0.000000 2.432220 3.753234 2.988431 9.059176 10.092859 4.265841 9.037636 8.013804 5.422882 7.805670 6.610684 7.026824 5.687224 9.416778 1.401353 2.448368 3.017466 0.000000 3.708460 2.314181 4.842545 10.571710 11.809392 5.861396 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13226 0.85940 0.93805 0.90345 0.98860 1.20362 1.27387 0.18447 0.39446 0.47415 1.13228 0.85938 0.94488 0.88840 1.09814 1.12314 1.23112 0.26376 0.30400 0.40361 1.13244 0.85921 0.97356 0.83338 1.28950 1.06423 1.06603 0.39320 0.21716 0.36030 1.13259 0.85895 0.98057 0.90707 1.34631 0.96982 1.03714 0.41241 0.21129 0.33460 1.13259 0.85893 0.98120 0.91230 0.97080 1.30470 1.07873 0.18842 0.38846 0.36101 1.15909 0.83118 0.81794 0.75367 0.95490 1.01224 1.16087 0.12579 0.23109 0.44297 1.15950 0.83051 0.89999 0.56636 1.00073 0.99662 0.98549 0.12220 0.13774 0.27020 1.17437 0.81392 0.76227 0.35375 0.93753 0.88421 0.77385 -0.06060 -0.17795 0.12473 1.17436 0.81406 0.76418 0.29937 0.83103 0.92361 0.83066 -0.11512 -0.21510 0.13302 1.17433 0.81383 0.75971 0.40530 0.85020 0.87821 0.86558 -0.07626 -0.05143 0.17340 1.17427 0.81400 0.74375 0.59813 0.90951 0.93118 0.81052 0.23209 0.19590 0.23123 1.17437 0.81398 0.75285 0.55947 0.91965 0.91825 0.78866 0.06446 0.17958 0.23398 1.17434 0.81401 0.75383 0.56208 0.96727 0.89381 0.77273 0.08852 0.11983 0.20054 1.17415 0.81427 0.72443 0.72301 0.88718 0.93161 0.93233 0.13435 0.23973 0.23938 1.17431 0.81402 0.76351 0.28164 0.74381 0.92350 0.91158 -0.05451 0.05297 0.11090 1.17438 0.81392 0.77406 0.30253 0.95488 0.79396 0.81679 -0.02003 0.07783 0.13891 1.17442 0.81425 0.79728 0.13309 0.84099 0.85758 0.80528 0.13619 0.08705 0.13786 1.17434 0.81404 0.75521 0.51513 0.94197 0.86757 0.82563 0.07932 0.13261 0.20373 1.17433 0.81407 0.75226 0.53068 0.90356 0.88523 0.84835 0.11026 0.12052 0.19570 1.17435 0.81416 0.75180 0.51870 0.90553 0.88720 0.83950 -0.01741 0.18336 0.18594 1.17439 0.81414 0.75605 0.51428 0.93885 0.86408 0.81769 0.13292 0.07005 0.12718 1.17433 0.81424 0.75240 0.67892 0.73772 0.93474 0.97603 0.07359 0.18464 0.18583 0.50513 0.21133 0.51525 0.23470 0.50179 0.19213 0.51507 0.26134 0.50377 0.24602 0.50357 0.24496 0.48660 0.17523 0.51398 0.23289 0.51282 0.22766 0.51814 0.24811 0.51786 0.24916 0.51903 0.25733 0.51542 0.25167 0.51580 0.25127 1.5856 -1.3090 0.3496 2.0856 -145.4259 -125.7985 -126.4160 13.6368 -8.0477 4.1602 -12.8791 6.7483 6.1308 13.6368 -8.0477 4.1602 146.4852 -33.6868 -13.5635 1.4964 -132.6853 20.3196 -23.5891 -9.5930 3.1806 11.8832 -12271.6492 -1373.5398 -508.2841 270.3652 -124.0510 120.0519 -12.3536 79.0051 -24.5431 -2319.1271 -2088.5783 -293.1198 93.5364 -58.4424 -3.5217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:14,22,21,20,19,18,12,13,11,8,9,10,16,15,17,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s7s8;s9s10;s8;s9s12;s8;s1;s2s15;s1s3s6;s15;s16;s18;s19s20;s2;s11;s12;s13;s14;s14;s14;s6;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965275 0.000000 2.374763 4.409223 0.000000 6.901492 9.056174 7.083677 0.000000 8.255015 10.472557 7.800053 2.272222 0.000000 2.249942 4.811725 2.372842 4.908105 6.044103 0.000000 7.040986 9.277874 6.782466 1.294130 1.291064 4.867181 0.000000 6.517890 8.802464 5.421763 3.697740 2.873008 4.309838 2.550941 0.000000 3.637053 6.071066 3.023360 4.109905 4.834376 1.418805 3.764425 2.892143 0.000000 5.967251 8.279246 5.405504 2.387028 2.396868 3.723474 1.488456 1.426989 2.446085 0.000000 4.627840 6.986474 4.410939 2.700752 3.629088 2.421473 2.449861 2.492209 1.409775 1.412593 0.000000 5.790553 8.037115 4.304845 4.788015 4.283319 3.763087 3.800386 1.421077 2.440585 2.402747 2.794144 0.000000 4.406318 6.702904 2.948091 4.982221 5.096527 2.498871 4.294527 2.493360 1.421675 2.809073 2.439945 1.406277 0.000000 8.022483 10.258096 6.798711 4.398957 2.743323 5.823416 3.108081 1.514864 4.404988 2.621606 3.914124 2.529345 3.852360 0.000000 1.434403 2.518863 2.846763 8.327667 9.637208 3.596240 8.440513 7.746742 4.918820 7.313794 6.009218 6.873798 5.467661 9.227822 0.000000 2.466267 1.399307 3.846342 9.216929 10.584341 4.616727 9.381544 8.744131 5.935117 8.292829 6.981953 7.874421 6.481695 10.218159 1.420589 0.000000 1.424179 3.967158 1.249370 6.290538 7.322986 1.385333 6.190964 5.293295 2.511887 4.950615 3.743382 4.438537 3.036753 6.770703 2.458652 3.535879 0.000000 2.453423 3.785008 3.213816 8.986034 10.202521 4.284499 9.039761 8.203443 5.492210 7.871614 6.629420 7.256609 5.884770 9.643764 1.409921 2.464177 3.121585 0.000000 3.746409 2.380196 4.881535 10.588883 11.947308 5.932980 10.747993 10.027396 7.238700 9.632599 8.330594 9.084206 7.689337 11.488008 2.435497 1.418796 4.766777 2.817516 0.000000 3.744420 4.245738 4.397435 10.387595 11.606262 5.678461 10.448041 9.553525 6.877505 9.268619 8.035403 8.547289 7.187689 10.973038 2.443319 2.850891 4.468588 1.408969 2.448763 0.000000 4.241625 3.690519 5.111479 11.114253 12.410694 6.375756 11.226810 10.389894 7.643652 10.066121 8.790735 9.384278 7.997839 11.831075 2.812904 2.459270 5.143664 2.439330 1.407570 1.416281 0.000000 2.877328 1.474632 3.944163 8.073482 9.364326 4.087214 8.220350 7.721699 5.165175 7.228988 6.022580 7.016043 5.770815 9.131904 3.057508 2.487356 3.470079 4.437566 3.692059 5.202763 4.896213 0.000000 4.627395 6.897493 4.950476 2.277398 3.875172 2.669415 2.587066 3.459764 2.194870 2.154411 1.094524 3.887749 3.448396 4.774668 6.052907 6.966962 4.053909 6.743794 8.330064 8.144353 8.845035 6.001140 0.000000 6.511151 8.651313 4.722183 5.778031 4.974957 4.647262 4.699949 2.162565 3.425436 3.398938 3.889462 1.095400 2.154206 2.690723 7.462317 8.441006 5.106139 7.753916 9.574396 8.966034 9.811984 7.642395 4.983148 0.000000 4.176345 6.332231 2.235853 6.044478 6.171255 2.752937 5.386341 3.476113 2.181493 3.901052 3.430700 2.178182 1.091997 4.707401 5.005103 5.996067 2.753065 5.322487 7.098754 6.533225 7.334056 5.501705 4.359016 2.486392 0.000000 8.354231 10.539749 6.848459 5.463433 3.836927 6.248484 4.181139 2.154535 4.849993 3.498931 4.644824 2.583794 3.990059 1.103100 9.457403 10.443500 7.019200 9.800839 11.654020 11.073344 11.942150 9.426088 5.605188 2.273191 4.643305 0.000000 8.535432 10.581730 7.430867 4.371283 2.516972 6.332501 3.118244 2.180268 4.941298 2.970434 4.302385 3.272554 4.518974 1.103719 9.785301 10.680049 7.337318 10.325506 11.992070 11.668813 12.442833 9.364466 5.048170 3.466161 5.399220 1.795324 0.000000 8.552934 10.953450 7.439401 4.348835 2.513787 6.335597 3.104207 2.181035 4.943113 2.963893 4.298409 3.279748 4.525235 1.103718 9.776680 10.846126 7.345996 10.105604 12.107721 11.443859 12.380597 9.891351 5.041134 3.476853 5.407445 1.795605 1.757401 0.000000 2.264340 4.722776 3.219057 4.643550 6.129503 1.022941 4.874165 4.844783 2.100172 3.983265 2.574504 4.540538 3.396628 6.347821 3.690334 4.628451 2.040871 4.470994 5.968002 5.849521 6.479259 4.083013 2.377708 5.503322 3.763342 6.903287 6.780920 6.777629 0.000000 2.658801 4.675655 3.048736 8.511819 9.642056 3.989579 8.515011 7.642163 5.060220 7.346808 6.170669 6.719031 5.406590 9.047734 2.163533 3.445820 2.977731 1.094876 3.912180 2.183457 3.439821 5.115749 6.338246 7.210179 4.891257 9.200465 9.803995 9.425195 4.241667 0.000000 4.613014 2.537325 5.761023 11.318764 12.707947 6.765643 11.508542 10.831567 8.062931 10.422010 9.121375 9.901666 8.521646 12.284598 3.415834 2.154271 5.644231 3.911421 1.094216 3.450633 2.189391 3.915576 9.087837 10.384845 7.936412 12.452883 12.727591 12.948866 6.761114 5.005908 0.000000 4.622300 5.339664 5.032986 10.998530 12.149877 6.380337 11.023128 10.057358 7.495235 9.834062 8.653753 9.027228 7.719032 11.433173 3.434080 3.945126 5.206084 2.173163 3.442901 1.094272 2.186937 6.275384 8.799307 9.384570 7.034174 11.487908 12.198720 11.842625 6.589004 2.517455 4.362596 0.000000 5.335839 4.547924 6.121069 12.202385 13.496298 7.465664 12.315850 11.443737 8.721503 11.147566 9.879556 10.407258 9.031598 12.871774 3.907896 3.445679 6.221364 3.434420 2.167871 2.182999 1.095037 5.822562 9.935281 10.791402 8.326176 12.949961 13.497146 13.420689 7.569568 4.351585 2.520992 2.524801 0.000000 2.873257 2.137702 3.214196 8.073990 9.131001 3.841827 8.046729 7.217071 4.776099 6.917096 5.802434 6.365110 5.130914 8.588471 3.028945 2.703573 3.054329 4.279778 3.860461 5.080789 4.907063 1.106144 5.982427 6.877841 4.720282 8.771156 8.867486 9.397299 4.114452 4.878051 4.199349 6.098563 5.843027 0.000000 2.490558 2.136757 3.879609 7.086372 8.509089 3.388832 7.328465 7.083368 4.488443 6.436613 5.181849 6.532906 5.312734 8.519866 3.137138 2.947663 3.101614 4.531534 4.294624 5.499568 5.396299 1.102711 5.037340 7.281042 5.237005 8.922907 8.734678 9.217637 3.197164 5.043158 4.653864 6.543721 6.392057 1.810398 0.000000 3.961763 2.050552 4.926799 8.600144 9.874550 5.002955 8.770863 8.352430 5.968240 7.857148 6.720252 7.706701 6.549485 9.704815 4.105153 3.325163 4.502807 5.471443 4.326152 6.122658 5.638653 1.100828 6.664642 8.311158 6.317779 10.004834 9.830105 10.513729 4.957954 6.196384 4.286645 7.206243 6.467516 1.805394 1.805145 0.000000 0.7530490 0.1011663 0.0969163 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10341 LenP2D= 32697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1063.66426665079 -1063.74348704133 -0.079220390540 -1057.02595450879 6.717532532544 -1063.80951482345 -6.783560314664 -1064.11827059348 -0.308755770027 -1064.17754120566 -0.059270612181 -1064.18936516405 -0.011823958387 -1064.19131721996 -0.001952055911 -1064.19257009587 -0.001252875916 -1064.19285421251 -0.000284116637 -1064.19292797390 -0.000073761389 -1064.19297284347 -0.000044869567 -1064.19298182152 -0.000008978056 -1064.19298392806 -0.000002106537 -1064.19292953496 0.000054393098 -1064.19292984963 -0.000000314672 -1064.19292980536 0.000000044274 -1064.19292991135 -0.000000105991 -1064.19292992092 -0.000000009570 -1064.19292992135 -0.000000000427 -1064.19292992141 -0.000000000059 -1064.19292992144 -0.000000000036 -1064.19292992143 0.000000000011 -1064.19292992 23 1.060607333496e+03 -5.859910697239e+03 2.048443507434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.23827868e-01 -5.14988372e-01 1.37534553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003653070 0.006878561 -0.007821834 0.000823082 0.007213701 0.004558288 0.005251204 -0.059448100 0.022928123 0.026995775 0.085540792 -0.034460108 -0.090620172 -0.026997251 0.013617517 -0.006828728 -0.011749440 0.003327726 0.053942061 -0.042932374 0.014930719 -0.004345952 -0.006949114 0.002992904 0.015408305 0.004860947 -0.002110568 0.016004529 -0.001433298 -0.000394818 -0.003685730 0.008100755 -0.003091412 -0.009549523 -0.001090805 0.000780787 0.018174850 -0.006771180 0.002049318 -0.021528059 -0.005469179 0.003102300 0.006028747 0.001132881 -0.000704170 0.016609872 -0.005952448 -0.002969761 -0.020832449 0.061553140 -0.022718998 -0.004030166 -0.000475925 -0.001908558 -0.000012489 -0.000964106 0.000583719 0.004449205 -0.010182176 -0.005127555 0.011530776 -0.005141624 -0.001355292 0.004334199 0.014719889 0.006548888 -0.000723293 -0.001236631 0.000676580 -0.001143541 -0.000621823 0.000357152 -0.004044503 0.004259918 -0.001508064 0.005372457 -0.004154790 0.001501560 -0.000423688 -0.001036807 -0.000551191 -0.000277222 -0.000374587 0.001341827 0.003231527 -0.003801120 0.001713755 -0.001518436 -0.000492875 -0.001812703 0.000474206 0.002334975 0.001717826 0.000802541 -0.003462132 -0.002325308 0.003031521 -0.000763789 -0.000112129 -0.007362158 -0.001539094 0.003815485 -0.004666354 0.003528202 0.000098718 -0.007219323 0.002916906 0.002329277 0.090620172 0.018135736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1064.21807009541 -1064.21822755590 -0.000157460491 -1064.21822736383 0.000000192068 -1064.21830042084 -0.000073057010 -1064.21829038987 0.000010030973 -1064.21830074456 -0.000010354690 -1064.21830111526 -0.000000370698 -1064.21830123229 -0.000000117029 -1064.21830124355 -0.000000011261 -1064.21830124399 -0.000000000447 -1064.21830124410 -0.000000000104 -1064.21830124409 0.000000000012 -1064.21830124 12 1.059340417527e+03 -5.810729589042e+03 2.024728669525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830685 -18.804451 -18.802798 -18.796931 -18.780099 -14.215862 -14.076368 -10.079074 -9.991626 -9.985459 -9.979275 -9.978488 -9.957473 -9.952613 -9.944963 -9.937544 -9.936882 -9.921326 -9.916701 -9.914191 -9.913787 -9.907026 -1.113611 -1.039770 -0.974091 -0.960911 -0.957022 -0.904538 -0.823365 -0.787483 -0.748653 -0.735265 -0.697319 -0.694229 -0.670548 -0.645003 -0.633678 -0.608248 -0.584204 -0.570010 -0.553782 -0.536094 -0.524302 -0.504485 -0.475569 -0.473491 -0.462222 -0.460175 -0.452679 -0.449540 -0.436591 -0.431598 -0.426512 -0.417906 -0.414060 -0.407321 -0.396012 -0.388554 -0.386450 -0.374559 -0.366143 -0.362011 -0.350401 -0.348209 -0.343434 -0.332960 -0.327195 -0.307190 -0.298395 -0.284910 -0.272833 -0.267478 -0.264364 -0.261617 -0.258820 -0.240229 -0.232251 -0.225502 -0.203029 -0.141937 -0.074379 -0.059137 -0.048468 -0.039812 -0.020130 0.020328 0.033305 0.044010 0.059977 0.073706 0.082643 0.093374 0.098541 0.099611 0.104450 0.125603 0.129419 0.130264 0.131840 0.141330 0.143757 0.148105 0.153220 0.156355 0.157473 0.167247 0.167682 0.179586 0.186456 0.194661 0.203761 0.213491 0.218640 0.226197 0.228902 0.229361 0.239882 0.244024 0.252097 0.263047 0.265769 0.268579 0.273547 0.279655 0.284052 0.291543 0.301189 0.303311 0.308291 0.319473 0.332887 0.337068 0.341088 0.344848 0.348342 0.355931 0.358302 0.360451 0.364423 0.373968 0.380752 0.381002 0.386220 0.392279 0.396061 0.400787 0.404062 0.409099 0.423300 0.427423 0.437585 0.465508 0.469106 0.471361 0.478395 0.488219 0.500238 0.504606 0.520666 0.527638 0.545554 0.551787 0.568406 0.587764 0.592633 0.599312 0.602485 0.609446 0.612446 0.624625 0.630559 0.642236 0.666550 0.673713 0.680850 0.693660 0.705564 0.728856 0.740012 0.757311 0.766057 0.783255 0.800282 0.814170 0.819140 0.841642 0.856980 0.873190 0.879495 0.898406 0.908924 0.914991 0.927133 0.932641 0.952430 0.968952 0.974086 1.001007 1.008102 1.017413 1.036587 1.069311 1.079565 1.081956 1.086422 1.087920 1.103246 1.120979 1.148925 1.156466 1.189168 1.216102 1.227563 1.273753 1.288809 1.302846 1.344229 1.366819 1.415723 1.449655 1.473106 1.574260 1.706014 1.734299 1.750807 1.757866 22.243058 22.288599 22.367476 22.505423 22.523472 22.524398 22.552004 22.571250 22.611541 22.629463 22.648928 22.650111 22.671173 22.752810 22.759328 31.339320 31.468364 41.450148 41.523270 41.525479 41.550792 41.551975 29.115483 29.116565 29.116758 29.116786 29.116791 22.046971 22.044336 15.958665 15.956423 15.954302 15.956487 15.956179 15.955933 15.958544 15.952671 15.953983 15.954297 15.954478 15.956125 15.955974 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0.81400 0.75372 0.56379 0.91188 0.88786 0.81112 0.04043 0.18616 0.22599 1.17436 0.81403 0.75475 0.56747 0.95765 0.86710 0.79488 0.10235 0.14596 0.18901 1.17419 0.81430 0.72590 0.72202 0.87586 0.92675 0.93141 0.13666 0.22876 0.23592 1.17438 0.81399 0.76514 0.31266 0.73015 0.91928 0.89852 -0.05816 0.04641 0.10390 1.17443 0.81396 0.77187 0.33190 0.94555 0.78060 0.81208 -0.04070 0.08346 0.14191 1.17450 0.81426 0.79813 0.16014 0.83042 0.83288 0.80514 0.14436 0.09466 0.13794 1.17437 0.81406 0.75479 0.52977 0.93586 0.86048 0.82391 0.08078 0.13655 0.19755 1.17437 0.81409 0.75278 0.53982 0.90347 0.87519 0.84312 0.10247 0.13114 0.18528 1.17439 0.81418 0.75275 0.52849 0.89940 0.87996 0.83333 -0.01352 0.17751 0.19288 1.17442 0.81417 0.75620 0.52545 0.93847 0.85454 0.81090 0.12848 0.07734 0.13247 1.17437 0.81432 0.74963 0.68685 0.75890 0.97236 0.89706 0.09179 0.20111 0.16524 0.50454 0.20752 0.51450 0.24207 0.50494 0.18793 0.51280 0.27113 0.50398 0.24198 0.50400 0.24248 0.48709 0.16670 0.51210 0.24341 0.51060 0.23384 0.51495 0.25234 0.51522 0.25186 0.51205 0.25835 0.51350 0.25618 0.51331 0.24943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.360072 -0.274896 -0.219806 -0.213327 -0.198212 -0.462468 0.016864 0.384119 0.550772 0.249091 -0.627516 -0.369358 -0.367564 -0.771760 0.293724 0.184944 0.207567 -0.308125 -0.321740 -0.239369 -0.212446 -0.511621 0.287934 0.243422 0.307129 0.216071 0.254038 0.253523 0.346205 0.244491 0.255559 0.232712 0.232929 0.229599 0.230325 0.237259 0.00000 7.03414846e-01 -8.07945518e-01 4.91903591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7879 -2.0536 1.2503 2.9962 -143.6478 -129.0222 -125.1136 12.0551 -11.6916 6.6509 -11.0533 3.5724 7.4809 12.0551 -11.6916 6.6509 169.8782 -43.3430 17.4142 -9.9257 -143.0171 51.8450 -9.2790 -14.0094 14.8092 12.7163 -12392.6838 -1254.8050 -713.6429 248.1456 -331.5696 20.8950 32.1424 49.0783 34.2024 -2361.6681 -2184.3927 -297.4275 165.0142 -85.9487 20.5159 0 -1064.2183012 4.93E-9 5.065E-6 -8.2178347,2.655972,5.5618627,8.9626919,-8.6924066,4.9447943 C01 [X(C15H14N2O5)] 0.7034148 -0.8079455 0.4919036 @ 0.000011239 -0.000005857 0.000006396 0.000000136 -0.000016654 -0.000002391 0.000000887 0.000011188 -0.000006554 -0.000001003 -0.000000787 0.000009117 0.000010892 0.000007649 0.000000030 -0.000004217 -0.000000015 0.000000522 -0.000003364 -0.000004017 0.000003945 -0.000003666 0.000005281 0.000000148 -0.000000171 -0.000002765 0.000005897 0.000001565 0.000004039 0.000000282 -0.000006436 0.000009546 -0.000001557 0.000003175 0.000000996 -0.000004525 -0.000009497 0.000002076 -0.000008564 0.000001531 0.000003850 -0.000000907 -0.000004508 -0.000007786 -0.000006955 0.000005935 0.000008570 0.000003872 -0.000000115 -0.000005857 0.000004942 -0.000006839 0.000002974 0.000001504 -0.000002818 0.000001593 0.000003197 0.000009262 0.000008567 0.000003214 -0.000008094 -0.000007612 -0.000009074 -0.000002552 -0.000011463 0.000008731 0.000001244 0.000002316 0.000005173 0.000000762 -0.000001271 -0.000004407 0.000001404 -0.000000880 -0.000000128 -0.000003460 0.000001483 -0.000006388 0.000002743 -0.000000486 -0.000001773 0.000000483 0.000002200 -0.000001888 0.000000109 0.000001798 -0.000001203 0.000001673 0.000002540 -0.000001368 0.000000328 -0.000006206 -0.000000868 -0.000001109 0.000002479 -0.000003344 -0.000002011 -0.000002776 -0.000001539 0.000004356 0.000003215 -0.000002720 0.000003004 -0.000001609 0.000002558 -0.000000871 -0.000006318 0.000006628 288.1708999999998 AuxInfo=1/0/N:14,22,21,20,19,18,12,13,11,8,9,10,16,15,17,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s7s8;s9s10;s8;s9s12;s8;s1;s2s15;s1s3s6;s15;s16;s18;s19s20;s2;s11;s12;s13;s14;s14;s14;s6;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295445 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:14,22,21,20,19,18,12,13,11,8,9,10,16,15,17,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s7s8;s9s10;s8;s9s12;s8;s1;s2s15;s1s3s6;s15;s16;s18;s19s20;s2;s11;s12;s13;s14;s14;s14;s6;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13449.inp" -scrdir="/scratch/" chk=000295445-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 000295445 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000010 0.084347 0.028632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.4421942321 248 584 248 79 79 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:14,22,21,20,19,18,12,13,11,8,9,10,16,15,17,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s7s8;s9s10;s8;s9s12;s8;s1;s2s15;s1s3s6;s15;s16;s18;s19s20;s2;s11;s12;s13;s14;s14;s14;s6;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965274 0.000000 2.374763 4.409222 0.000000 6.901492 9.056173 7.083676 0.000000 8.255016 10.472557 7.800054 2.272223 0.000000 2.249942 4.811725 2.372842 4.908105 6.044103 0.000000 7.040986 9.277873 6.782466 1.294130 1.291065 4.867180 0.000000 6.517890 8.802464 5.421763 3.697740 2.873009 4.309837 2.550941 0.000000 3.637053 6.071066 3.023360 4.109905 4.834376 1.418804 3.764425 2.892143 0.000000 5.967252 8.279246 5.405505 2.387028 2.396868 3.723474 1.488456 1.426989 2.446085 0.000000 4.627840 6.986473 4.410939 2.700752 3.629089 2.421473 2.449861 2.492209 1.409775 1.412593 0.000000 5.790553 8.037114 4.304845 4.788015 4.283319 3.763087 3.800386 1.421077 2.440585 2.402747 2.794144 0.000000 4.406319 6.702904 2.948092 4.982221 5.096527 2.498871 4.294527 2.493360 1.421675 2.809073 2.439945 1.406277 0.000000 8.022484 10.258096 6.798712 4.398957 2.743323 5.823416 3.108081 1.514864 4.404989 2.621606 3.914125 2.529345 3.852360 0.000000 1.434403 2.518862 2.846763 8.327667 9.637209 3.596241 8.440513 7.746742 4.918820 7.313795 6.009218 6.873798 5.467662 9.227822 0.000000 2.466267 1.399306 3.846342 9.216928 10.584341 4.616727 9.381543 8.744130 5.935116 8.292829 6.981952 7.874421 6.481695 10.218159 1.420588 0.000000 1.424180 3.967157 1.249370 6.290538 7.322987 1.385333 6.190964 5.293295 2.511887 4.950616 3.743381 4.438537 3.036754 6.770703 2.458652 3.535879 0.000000 2.453423 3.785008 3.213815 8.986034 10.202521 4.284499 9.039761 8.203443 5.492210 7.871614 6.629420 7.256609 5.884770 9.643764 1.409921 2.464177 3.121585 0.000000 3.746408 2.380195 4.881535 10.588882 11.947307 5.932980 10.747992 10.027395 7.238699 9.632599 8.330593 9.084205 7.689337 11.488008 2.435496 1.418796 4.766777 2.817515 0.000000 3.744419 4.245737 4.397435 10.387594 11.606262 5.678460 10.448041 9.553524 6.877504 9.268619 8.035402 8.547288 7.187689 10.973038 2.443318 2.850891 4.468588 1.408969 2.448763 0.000000 4.241626 3.690520 5.111479 11.114253 12.410695 6.375757 11.226810 10.389894 7.643652 10.066122 8.790735 9.384279 7.997840 11.831075 2.812904 2.459271 5.143664 2.439331 1.407570 1.416281 0.000000 2.877328 1.474632 3.944163 8.073482 9.364326 4.087215 8.220350 7.721699 5.165175 7.228988 6.022580 7.016043 5.770816 9.131905 3.057508 2.487355 3.470079 4.437566 3.692058 5.202763 4.896213 0.000000 4.627396 6.897493 4.950477 2.277397 3.875172 2.669415 2.587066 3.459763 2.194870 2.154411 1.094524 3.887749 3.448396 4.774668 6.052907 6.966962 4.053909 6.743795 8.330064 8.144353 8.845036 6.001141 0.000000 6.511151 8.651313 4.722183 5.778031 4.974958 4.647262 4.699949 2.162565 3.425436 3.398939 3.889462 1.095401 2.154206 2.690723 7.462317 8.441006 5.106140 7.753916 9.574395 8.966034 9.811985 7.642395 4.983148 0.000000 4.176345 6.332231 2.235853 6.044478 6.171255 2.752937 5.386340 3.476113 2.181493 3.901052 3.430699 2.178182 1.091997 4.707401 5.005103 5.996067 2.753065 5.322487 7.098754 6.533225 7.334056 5.501704 4.359015 2.486393 0.000000 8.354231 10.539749 6.848459 5.463433 3.836928 6.248483 4.181140 2.154535 4.849994 3.498931 4.644824 2.583794 3.990059 1.103101 9.457403 10.443500 7.019201 9.800839 11.654019 11.073343 11.942150 9.426088 5.605188 2.273191 4.643305 0.000000 8.535432 10.581730 7.430867 4.371283 2.516972 6.332501 3.118244 2.180268 4.941298 2.970433 4.302385 3.272554 4.518973 1.103719 9.785301 10.680049 7.337318 10.325507 11.992070 11.668813 12.442833 9.364466 5.048170 3.466161 5.399220 1.795324 0.000000 8.552935 10.953451 7.439402 4.348836 2.513787 6.335597 3.104208 2.181036 4.943113 2.963893 4.298410 3.279748 4.525235 1.103719 9.776680 10.846126 7.345997 10.105605 12.107721 11.443859 12.380598 9.891352 5.041134 3.476853 5.407445 1.795605 1.757401 0.000000 2.264340 4.722775 3.219057 4.643550 6.129503 1.022941 4.874165 4.844782 2.100171 3.983265 2.574503 4.540538 3.396628 6.347821 3.690335 4.628451 2.040871 4.470995 5.968002 5.849521 6.479260 4.083013 2.377708 5.503322 3.763342 6.903287 6.780920 6.777629 0.000000 2.658802 4.675655 3.048736 8.511819 9.642057 3.989579 8.515011 7.642162 5.060219 7.346808 6.170668 6.719030 5.406591 9.047734 2.163533 3.445821 2.977731 1.094877 3.912180 2.183456 3.439822 5.115750 6.338246 7.210179 4.891257 9.200465 9.803995 9.425195 4.241667 0.000000 4.613014 2.537325 5.761023 11.318763 12.707947 6.765643 11.508541 10.831566 8.062930 10.422010 9.121374 9.901665 8.521646 12.284598 3.415834 2.154271 5.644231 3.911421 1.094217 3.450634 2.189391 3.915575 9.087837 10.384845 7.936412 12.452883 12.727590 12.948866 6.761114 5.005908 0.000000 4.622300 5.339663 5.032986 10.998529 12.149877 6.380337 11.023128 10.057357 7.495234 9.834062 8.653753 9.027228 7.719033 11.433173 3.434079 3.945126 5.206083 2.173162 3.442900 1.094272 2.186937 6.275383 8.799307 9.384570 7.034174 11.487908 12.198720 11.842626 6.589003 2.517455 4.362596 0.000000 5.335839 4.547924 6.121069 12.202385 13.496298 7.465664 12.315850 11.443736 8.721502 11.147567 9.879555 10.407257 9.031598 12.871774 3.907895 3.445680 6.221364 3.434420 2.167872 2.182999 1.095037 5.822562 9.935281 10.791402 8.326176 12.949960 13.497146 13.420689 7.569567 4.351585 2.520993 2.524800 0.000000 2.873257 2.137702 3.214196 8.073990 9.131001 3.841827 8.046729 7.217070 4.776098 6.917096 5.802433 6.365110 5.130914 8.588471 3.028945 2.703574 3.054330 4.279778 3.860460 5.080789 4.907064 1.106144 5.982427 6.877841 4.720282 8.771155 8.867486 9.397300 4.114452 4.878052 4.199349 6.098563 5.843027 0.000000 2.490558 2.136757 3.879609 7.086371 8.509089 3.388832 7.328465 7.083368 4.488443 6.436613 5.181849 6.532906 5.312734 8.519866 3.137139 2.947663 3.101614 4.531535 4.294624 5.499568 5.396300 1.102711 5.037340 7.281042 5.237004 8.922906 8.734678 9.217637 3.197164 5.043159 4.653864 6.543721 6.392057 1.810398 0.000000 3.961764 2.050553 4.926800 8.600144 9.874551 5.002955 8.770863 8.352430 5.968240 7.857149 6.720252 7.706701 6.549485 9.704815 4.105154 3.325163 4.502808 5.471443 4.326152 6.122659 5.638654 1.100829 6.664643 8.311159 6.317779 10.004834 9.830105 10.513729 4.957954 6.196385 4.286644 7.206243 6.467516 1.805394 1.805145 0.000000 C15H14N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:14,22,21,20,19,18,12,13,11,8,9,10,16,15,17,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s7s8;s9s10;s8;s9s12;s8;s1;s2s15;s1s3s6;s15;s16;s18;s19s20;s2;s11;s12;s13;s14;s14;s14;s6;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7530490 0.1011663 0.0969163 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= 12880 NPrTT= 66934 LenC2= 10341 LenP2D= 32697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1063.67746826930 -1063.75619175207 -0.078723482761 -1057.14989010771 6.606301644360 -1063.77211487834 -6.622224770630 -1064.11072779610 -0.338612917769 -1063.89432340056 0.216404395546 -1064.16207177263 -0.267748372076 -1064.21129735714 -0.049225584504 -1064.21615878349 -0.004861426348 -1064.21787773718 -0.001718953691 -1064.21822926848 -0.000351531306 -1064.21824056492 -0.000011296434 -1064.21830764629 -0.000067081370 -1064.21830007733 0.000007568958 -1064.21830846451 -0.000008387180 -1064.21830962715 -0.000001162644 -1064.21830986298 -0.000000235827 -1064.21830988984 -0.000000026857 -1064.21830990042 -0.000000010585 -1064.21830990103 -0.000000000607 -1064.21830990111 -0.000000000081 -1064.21830990110 0.000000000006 -1064.21830990 22 1.059340382891e+03 -5.810729569448e+03 2.024728682425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409009. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.86D+02 1.41D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 5.95D+02 9.19D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.22D+00 8.56D-02. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.10D-03 3.70D-03. 89 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.64D-07 3.71D-05. 19 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.73D-11 5.53D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.22D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.402 -12.117 176.707 -7.299 -4.602 131.624 554.674 -13.654 399.786 -12.824 -45.107 253.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2826.100S 2018-04-22T19:51:08.000+02:00 -18.83069 -18.80445 -18.80280 -18.79693 -18.78010 -14.21586 -14.07637 -10.07908 -9.99163 -9.98546 -9.97927 -9.97849 -9.95748 -9.95261 -9.94496 -9.93754 -9.93688 -9.92133 -9.91670 -9.91419 -9.91379 -9.90703 -1.11361 -1.03977 -0.97409 -0.96091 -0.95702 -0.90454 -0.82337 -0.78748 -0.74865 -0.73527 -0.69732 -0.69423 -0.67055 -0.64500 -0.63368 -0.60825 -0.58420 -0.57001 -0.55378 -0.53609 -0.52430 -0.50449 -0.47557 -0.47349 -0.46222 -0.46018 -0.45268 -0.44954 -0.43659 -0.43160 -0.42651 -0.41791 -0.41406 -0.40732 -0.39601 -0.38855 -0.38645 -0.37456 -0.36614 -0.36201 -0.35040 -0.34821 -0.34343 -0.33296 -0.32720 -0.30719 -0.29840 -0.28491 -0.27283 -0.26748 -0.26436 -0.26162 -0.25882 -0.24023 -0.23225 -0.22550 -0.20303 -0.14194 -0.07438 -0.05914 -0.04847 -0.03981 -0.02013 0.02033 0.03330 0.04401 0.05998 0.07371 0.08264 0.09337 0.09854 0.09961 0.10445 0.12560 0.12942 0.13027 0.13184 0.14133 0.14376 0.14810 0.15322 0.15636 0.15747 0.16725 0.16769 0.17959 0.18646 0.19466 0.20376 0.21349 0.21864 0.22620 0.22891 0.22936 0.23988 0.24403 0.25210 0.26305 0.26578 0.26859 0.27355 0.27966 0.28405 0.29155 0.30120 0.30332 0.30829 0.31948 0.33289 0.33708 0.34109 0.34485 0.34835 0.35593 0.35830 0.36045 0.36443 0.37398 0.38075 0.38101 0.38623 0.39228 0.39606 0.40079 0.40406 0.40910 0.42330 0.42742 0.43758 0.46551 0.46910 0.47136 0.47839 0.48822 0.50023 0.50461 0.52067 0.52764 0.54556 0.55179 0.56840 0.58777 0.59263 0.59931 0.60249 0.60945 0.61245 0.62462 0.63055 0.64223 0.66655 0.67371 0.68085 0.69366 0.70556 0.72886 0.74001 0.75730 0.76605 0.78326 0.80029 0.81417 0.81914 0.84164 0.85698 0.87319 0.87949 0.89841 0.90892 0.91499 0.92714 0.93264 0.95243 0.96896 0.97408 1.00101 1.00811 1.01742 1.03659 1.06931 1.07956 1.08196 1.08643 1.08793 1.10326 1.12098 1.14894 1.15647 1.18917 1.21610 1.22756 1.27376 1.28881 1.30285 1.34423 1.36681 1.41572 1.44966 1.47311 1.57426 1.70601 1.73429 1.75081 1.75786 22.24306 22.28860 22.36747 22.50542 22.52347 22.52440 22.55200 22.57125 22.61154 22.62946 22.64893 22.65011 22.67117 22.75281 22.75933 31.33932 31.46836 41.45015 41.52327 41.52548 41.55079 41.55198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.360049 -0.274901 -0.219794 -0.213331 -0.198211 -0.462442 0.016865 0.384125 0.550764 0.249103 -0.627511 -0.369371 -0.367511 -0.771763 0.293677 0.185003 0.207495 -0.308150 -0.321724 -0.239363 -0.212451 -0.511621 0.287921 0.243416 0.307091 0.216071 0.254045 0.253530 0.346205 0.244494 0.255563 0.232708 0.232933 0.229604 0.230328 0.237257 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 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.360049 -0.274901 -0.219794 -0.213331 -0.198211 -0.116237 0.016865 0.384125 0.550764 0.249103 -0.339591 -0.125956 -0.060420 -0.048118 0.293677 0.185003 0.207495 -0.063656 -0.066161 -0.006655 0.020482 0.185567 0.00000 7.04565388e-01 -8.22939199e-01 4.64724802e-01 3.24401872e+02 -1.21169810e+01 1.76707081e+02 -7.29865665e+00 -4.60160292e+00 1.31624165e+02 0.0002 0.0005 0.0007 0.5965 3.0554 7.5402 13.1002 21.2714 27.2528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5881 21.1953 27.2501 38.4445 57.4966 63.8562 70.5111 116.8490 134.0232 151.0669 185.5420 188.7909 208.5533 227.1380 231.8603 260.8528 291.5829 305.0249 340.8725 350.3240 375.9481 392.7646 421.5517 431.5056 460.9925 507.6172 523.1597 530.0356 552.2370 572.1742 612.9290 650.0005 659.5622 682.0389 686.3753 699.5709 715.0978 724.7624 731.1318 758.5975 764.2660 777.0305 835.1561 850.8884 852.4338 893.2112 918.4212 935.4437 967.0797 972.0041 975.4458 990.1185 1006.5856 1035.2191 1041.1561 1055.7729 1082.9132 1106.2502 1137.5169 1151.1392 1163.8864 1168.2858 1172.4225 1199.6931 1215.5297 1239.2949 1256.2435 1262.1853 1297.1504 1349.5298 1372.3337 1380.2697 1408.2898 1421.8019 1423.5077 1443.7604 1454.0126 1461.1778 1464.7486 1472.9820 1478.5663 1491.0982 1514.7112 1579.7262 1587.6682 1608.2722 1633.5126 1684.4742 2980.3330 2994.7653 3079.1649 3085.4654 3095.9196 3119.7581 3140.0532 3145.4074 3150.7740 3158.7534 3165.7715 3177.8100 3189.3700 3536.3658 5.4522 6.0616 8.9684 4.5422 8.7129 3.7654 5.2386 5.8521 4.0120 3.1802 2.3981 4.4582 2.4290 1.0669 4.7979 3.5817 6.2407 5.3787 4.2097 4.7977 4.8294 7.5163 5.7336 3.4688 3.6061 5.7190 5.1510 5.2025 3.8723 4.6367 6.8971 2.0652 4.0693 4.0671 3.9171 3.3609 6.5042 5.3523 3.6351 3.1411 2.0505 4.7671 5.9599 1.5189 1.3000 5.8688 1.5284 1.3805 7.7249 7.8648 1.3180 1.3327 1.4720 1.9953 1.5398 2.9093 2.7466 1.2434 3.0046 1.3294 1.2655 1.3642 1.8252 5.2471 2.5900 3.1903 2.0186 1.5352 1.8904 3.5470 6.5112 9.2841 1.2535 4.3669 1.5078 1.8097 1.0463 1.0625 1.2323 1.1070 2.1194 2.0565 3.0684 4.8877 7.1073 6.6762 6.9039 9.3674 1.0317 1.0364 1.0960 1.1028 1.1013 1.1032 1.0855 1.0906 1.0904 1.0916 1.0948 1.1007 1.0951 1.0764 0.0004 0.0016 0.0039 0.0040 0.0170 0.0090 0.0153 0.0471 0.0425 0.0428 0.0486 0.0936 0.0622 0.0324 0.1520 0.1436 0.3126 0.2948 0.2882 0.3469 0.4022 0.6832 0.6003 0.3805 0.4515 0.8682 0.8306 0.8611 0.6958 0.8944 1.5266 0.5141 1.0430 1.1147 1.0873 0.9691 1.9596 1.6565 1.1449 1.0650 0.7057 1.6958 2.4492 0.6479 0.5566 2.7587 0.7596 0.7117 4.2566 4.3780 0.7389 0.7698 0.8787 1.2598 0.9834 1.9107 1.8977 0.8965 2.2906 1.0379 1.0100 1.0970 1.4782 4.4495 2.2546 2.8869 1.8770 1.4410 1.8740 3.8061 7.2249 10.4212 1.4647 5.2011 1.8002 2.2225 1.3033 1.3365 1.5578 1.4152 2.7299 2.6939 4.1478 7.1864 10.5554 10.1742 10.8540 15.6602 5.3992 5.4767 6.1226 6.1854 6.2191 6.3262 6.3060 6.3573 6.3779 6.4172 6.4648 6.5492 6.5632 7.9314 0.0768 0.2511 0.0093 1.8667 5.8303 6.8675 1.2925 7.1163 1.4766 1.7863 4.3321 0.5516 3.1058 0.5720 2.1023 5.9616 3.6348 2.3872 0.1463 0.7513 0.9156 0.1655 4.7954 0.6014 6.8722 6.2076 4.4263 2.9040 28.6795 7.7392 1.2712 16.5251 7.2218 7.6197 2.5629 43.5039 22.9358 17.8327 20.5462 16.2130 77.4811 10.8096 1.7698 5.5658 24.9362 43.9819 40.8266 2.1626 194.8690 57.0574 0.5284 1.9366 2.7527 34.8964 8.0440 16.4170 226.7553 6.9785 591.3772 3.5588 0.8736 4.5432 5.9413 255.6652 41.0903 203.1155 6.3004 7.7625 19.2900 199.8469 59.6911 23.3722 33.1733 39.1952 18.5087 32.2881 12.9704 15.5102 99.0661 56.8503 158.9232 27.7711 600.1131 38.1560 7.7510 34.0909 82.3821 225.2735 58.4939 15.0369 7.2574 34.8338 24.5383 30.6246 0.6138 11.5793 15.1380 11.2272 12.8660 13.0628 5.3089 36.1258 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.07 -0.02 -0.16 0.16 0.03 0.10 0.07 -0.03 -0.11 -0.17 -0.01 -0.05 -0.05 0.00 0.02 -0.04 -0.01 -0.06 -0.08 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