Gaussian 09 GINC-KIMIK2075 CBGUSER 000290922 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:16,17,14,15,10,12,11,13,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7805.inp" -scrdir="/scratch/" chk=000290922.chk nprocshared=4 mem=3GB #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 000290922 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 16 17 4 5 6 8 7 9 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 26 27 28 29 30 31 32 33 1.3612 1.303 1.4998 1.4951 1.4914 1.488 1.4045 1.404 1.402 1.4034 1.3966 1.0892 1.3978 1.0889 1.3975 1.0894 1.397 1.0899 1.399 1.0885 1.3986 1.0888 1.3981 1.0884 1.3991 1.0888 1.0877 1.0882 1.1014 1.1056 1.0993 1.1004 1.1043 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 16 1 1 4 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 2 2 2 28 28 29 2 2 2 31 31 32 1 2 2 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 16 17 17 4 5 5 6 8 8 7 9 9 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 127.0654 109.1065 120.2549 111.6652 115.806 129.3984 114.7955 119.8929 120.3626 119.7434 119.9345 119.9412 120.1097 119.9427 120.0548 120.0024 119.7732 119.9136 120.3112 119.9684 119.8271 120.2009 119.7819 119.7874 120.4305 120.2605 119.7921 119.9474 120.1839 119.8396 119.9758 120.2255 119.7852 119.9892 120.1646 119.867 119.9682 119.8592 120.0465 120.0942 119.9845 120.0189 119.9961 107.8617 109.8985 113.9336 107.5641 109.4464 107.9594 113.9421 108.9016 110.2329 108.2852 108.3863 106.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 1 17 17 17 1 1 1 16 16 16 1 1 5 5 1 1 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 3 3 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 17 4 5 28 29 30 28 29 30 31 32 33 31 32 33 6 8 6 8 7 9 7 9 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27 163.3888 32.5168 171.9757 -7.9225 156.9587 39.969 -81.3247 -67.6955 175.3148 54.0211 43.9839 -77.0061 166.0887 -85.7673 153.2427 36.3375 -135.827 44.564 44.0864 -135.5227 -101.8543 79.5351 78.2466 -100.364 -179.4703 0.6005 0.1412 -179.788 179.4246 -1.2645 -0.1851 179.1258 -179.166 0.3211 -0.5578 178.9293 179.0597 -1.1101 0.4515 -179.7183 0.0382 -179.9028 179.9674 0.0264 0.2876 179.9907 -179.1975 0.5057 0.0498 179.9083 -179.2584 0.6 -0.0744 -179.9279 -179.9035 0.243 -0.1739 179.9375 179.767 -0.1217 0.0883 179.8387 -179.6144 0.1359 0.1297 -179.9817 -179.7285 0.1601 -0.1953 -179.9457 179.6581 -0.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8334 LenP2D= 27563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.69D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00305 0.00450 0.00873 0.01113 0.01694 0.01841 0.01899 0.02037 0.02071 0.02084 0.02093 0.02100 0.02103 0.02107 0.02107 0.02112 0.02113 0.02114 0.02119 0.02120 0.02130 0.02151 0.02277 0.03257 0.06794 0.06982 0.07206 0.07404 0.07438 0.14778 0.15573 0.15901 0.15946 0.15998 0.16000 0.16000 0.16000 0.16006 0.16011 0.16018 0.16026 0.16057 0.16144 0.16327 0.16389 0.20020 0.21919 0.21983 0.22022 0.22053 0.22773 0.23381 0.23660 0.24199 0.24816 0.25783 0.29272 0.31783 0.32420 0.32690 0.33081 0.33302 0.33513 0.33607 0.33743 0.33848 0.34710 0.34825 0.34898 0.34934 0.34952 0.34967 0.34993 0.35011 0.35044 0.35104 0.36338 0.41356 0.41650 0.41670 0.41972 0.43863 0.44900 0.45385 0.45576 0.45629 0.45833 0.46096 0.48460 0.49942 0.60759 1.03462 RFO step: Lambda=-6.29679722D-08. 1 2 0.00119777 0.00000088 0.00000074 0.00000037 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 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 2.59486 2.52802 2.78453 2.79640 2.82412 2.83694 2.69157 2.69434 2.68805 2.68889 2.66838 2.06919 2.66753 2.07117 2.66199 2.06755 2.66964 2.07142 2.67147 2.07160 2.67536 2.07121 2.67654 2.07186 2.67225 2.07133 2.07097 2.07073 2.08737 2.07746 2.10064 2.09043 2.08853 2.08575 2.17954 1.96897 2.17664 2.03568 1.99467 2.21304 2.07103 2.12255 2.10054 2.06001 2.12164 2.09569 2.06447 2.10955 2.08947 2.08403 2.10982 2.07944 2.09391 2.11181 2.06277 2.10860 2.10957 2.07936 2.09402 2.10296 2.08646 2.09374 2.09893 2.08965 2.09460 2.10170 2.08870 2.09273 2.09880 2.08920 2.09517 2.08030 2.10122 2.10166 2.08459 2.09894 2.09964 1.91762 1.89099 1.95711 1.90413 1.89542 1.89792 1.92518 1.96957 1.89217 1.87872 1.89798 1.89903 3.11825 0.46506 -3.03733 0.20768 2.60550 0.52674 -1.56805 -0.98225 -3.06101 1.12739 0.47964 -1.62236 2.55604 -2.15689 2.02430 -0.08049 -2.73285 0.39426 0.31440 -2.84167 -2.32056 0.87847 0.92847 -2.15568 3.12439 0.00074 -0.00305 -3.12670 -3.11786 0.01815 0.00976 -3.13741 -3.10593 0.04196 -0.02078 3.12711 3.09585 -0.02271 0.00984 -3.10873 -0.00217 -3.13539 3.12154 -0.01168 0.01581 -3.12814 -3.13213 0.00710 -0.01130 3.14145 3.13602 0.00558 0.00614 -3.13040 3.12451 -0.01203 0.00083 3.13886 3.13401 -0.01114 0.00055 3.13554 -3.13867 -0.00368 0.00584 -3.13219 3.13625 -0.00178 -0.01141 3.13678 3.12511 -0.00988 -0.00006 0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00013 0.00001 0.00006 -0.00007 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 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 -0.00014 -0.00006 0.00000 -0.00010 0.00002 0.00012 0.00001 0.00004 0.00005 -0.00008 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00008 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00007 -0.00002 0.00020 0.00016 -0.00001 0.00010 0.00013 -0.00013 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00001 0.00005 -0.00006 -0.00001 -0.00005 0.00006 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00003 0.00001 0.00004 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-0.00001 0.00004 0.00015 0.00022 0.00037 0.00000 -0.00002 -0.00004 0.00005 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00008 0.00003 -0.00001 -0.00001 -0.00009 0.00000 0.00004 0.00010 -0.00001 0.00001 -0.00008 -0.00008 0.00036 -0.00095 0.00009 0.00019 -0.00167 -0.00172 -0.00173 -0.00036 -0.00042 -0.00043 -0.00076 -0.00088 -0.00084 -0.00218 -0.00230 -0.00225 0.00052 0.00048 0.00043 0.00038 0.00040 0.00054 0.00051 0.00065 -0.00003 0.00001 0.00001 0.00006 0.00004 0.00005 0.00000 0.00000 0.00003 0.00020 -0.00011 0.00007 -0.00010 0.00009 0.00003 0.00023 -0.00002 0.00001 -0.00006 -0.00003 0.00011 0.00006 -0.00007 -0.00012 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00009 -0.00015 -0.00010 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 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-0.00038 -0.00061 -0.00062 0.00138 0.00122 0.00164 0.00147 0.00009 0.00013 0.00009 0.00013 -0.00007 -0.00003 -0.00008 -0.00004 -0.00018 -0.00016 -0.00002 0.00000 0.00022 0.00028 0.00006 0.00012 -0.00003 -0.00005 -0.00007 -0.00009 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00006 -0.00001 -0.00012 -0.00007 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00002 0.00002 0.00001 0.00005 0.00002 0.00006 0.00003 0.00001 0.00002 -0.00004 -0.00003 2.59448 2.52798 2.78447 2.79628 2.82409 2.83712 2.69158 2.69442 2.68811 2.68885 2.66843 2.06919 2.66751 2.07118 2.66198 2.06755 2.66974 2.07142 2.67146 2.07161 2.67543 2.07122 2.67660 2.07188 2.67221 2.07134 2.07098 2.07074 2.08741 2.07745 2.10062 2.09038 2.08859 2.08576 2.17990 1.96935 2.17701 2.03579 1.99479 2.21287 2.07106 2.12261 2.10055 2.05994 2.12165 2.09567 2.06448 2.10957 2.08952 2.08395 2.10981 2.07939 2.09397 2.11185 2.06273 2.10860 2.10957 2.07941 2.09397 2.10299 2.08641 2.09376 2.09892 2.08971 2.09455 2.10172 2.08869 2.09272 2.09878 2.08919 2.09520 2.08026 2.10126 2.10167 2.08461 2.09890 2.09966 1.91777 1.89093 1.95705 1.90411 1.89539 1.89795 1.92516 1.96968 1.89212 1.87870 1.89796 1.89901 3.11860 0.46349 -3.03742 0.20783 2.60366 0.52488 -1.56987 -0.98226 -3.06104 1.12740 0.47941 -1.62263 2.55576 -2.15918 2.02196 -0.08283 -2.73323 0.39388 0.31378 -2.84229 -2.31918 0.87969 0.93011 -2.15421 3.12447 0.00086 -0.00296 -3.12657 -3.11794 0.01812 0.00968 -3.13745 -3.10611 0.04180 -0.02080 3.12711 3.09608 -0.02243 0.00990 -3.10860 -0.00220 -3.13544 3.12147 -0.01177 0.01578 -3.12816 -3.13218 0.00706 -0.01129 3.14145 3.13598 0.00554 0.00608 -3.13042 3.12439 -0.01210 0.00079 3.13885 3.13400 -0.01113 0.00058 3.13556 -3.13866 -0.00367 0.00589 -3.13217 3.13631 -0.00175 -0.01140 3.13680 3.12507 -0.00991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000016 0.004035 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247284e-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 R33 R34 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 16 17 4 5 6 8 7 9 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 26 27 28 29 30 31 32 33 1.3731 1.3378 1.4735 1.4798 1.4945 1.5012 1.4243 1.4258 1.4225 1.4229 1.412 1.095 1.4116 1.096 1.4087 1.0941 1.4127 1.0961 1.4137 1.0962 1.4157 1.096 1.4164 1.0964 1.4141 1.0961 1.0959 1.0958 1.1046 1.0993 1.1116 1.1062 1.1052 1.1037 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 16 1 1 4 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 2 2 2 28 28 29 2 2 2 31 31 32 1 2 2 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 16 17 17 4 5 5 6 8 8 7 9 9 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 124.8787 112.8139 124.7123 116.6362 114.2863 126.7977 118.661 121.6133 120.352 118.0297 121.5613 120.0742 118.2853 120.868 119.718 119.406 120.8836 119.1431 119.9724 120.9977 118.1879 120.8136 120.8697 119.1388 119.9784 120.4905 119.5452 119.9626 120.2599 119.7283 120.0117 120.4186 119.6734 119.9049 120.2522 119.7026 120.0446 119.1926 120.3909 120.4162 119.4381 120.2603 120.3005 109.8718 108.3459 112.1343 109.0987 108.5994 108.7426 110.3046 112.848 108.4133 107.6426 108.746 108.8065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 1 17 17 17 1 1 1 16 16 16 1 1 5 5 1 1 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 3 3 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 16 17 4 5 28 29 30 28 29 30 31 32 33 31 32 33 6 8 6 8 7 9 7 9 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 178.6625 26.6462 -174.026 11.899 149.284 30.1799 -89.8425 -56.279 -175.3831 64.5944 27.4815 -92.9545 146.4504 -123.5804 115.9837 -4.6115 -156.581 22.5894 18.0136 -162.816 -132.9583 50.3329 53.1974 -123.5114 179.0142 0.0423 -0.1748 -179.1467 -178.6404 1.0399 0.5593 -179.7604 -177.9566 2.4042 -1.1908 179.17 177.3794 -1.3014 0.5638 -178.1169 -0.1241 -179.6443 178.851 -0.6692 0.9061 -179.2295 -179.4577 0.4068 -0.6475 179.9916 179.6806 0.3197 0.3515 -179.359 179.0212 -0.6893 0.0476 179.8437 179.5658 -0.6381 0.0313 179.6532 -179.8328 -0.2109 0.3347 -179.4613 179.6941 -0.1019 -0.6538 179.7244 179.0557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,10,12,11,13,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.361242 0.000000 1.303012 2.385151 0.000000 2.369382 3.682205 1.491379 0.000000 2.524506 3.072442 1.487978 2.509904 0.000000 3.538029 4.746889 2.506945 1.404520 2.978404 0.000000 3.475682 3.965588 2.502308 3.248398 1.401966 3.733958 0.000000 2.912420 4.254313 2.512428 1.404015 3.688997 2.429112 4.149330 0.000000 3.337776 3.582264 2.503586 3.438320 1.403357 3.479075 2.430822 4.775065 0.000000 4.711336 5.993418 3.789336 2.425152 4.320271 1.396609 4.888597 2.798185 4.825012 0.000000 4.741818 5.030241 3.784305 4.507238 2.421884 4.718162 1.397788 5.478028 2.800091 5.812945 0.000000 4.264386 5.613852 3.793905 2.425803 4.836600 2.798920 5.212069 1.397505 5.826599 2.420691 6.443191 0.000000 4.642046 4.735620 3.784762 4.644467 2.422555 4.518243 2.800593 5.963425 1.397049 5.757959 2.422694 6.946736 0.000000 5.006443 6.360370 4.294017 2.802679 5.093770 2.424261 5.525149 2.423840 5.850098 1.399025 6.590173 1.398134 6.862331 0.000000 5.218068 5.353677 4.285022 5.082893 2.797151 5.051007 2.423965 6.260206 2.423566 6.199653 1.398577 7.216026 1.399128 7.192187 0.000000 2.332130 1.499781 3.587457 4.641963 4.479978 5.842178 5.224915 4.823973 5.081238 6.949374 6.336524 6.122541 6.219677 7.072622 6.771327 0.000000 2.477772 1.495145 2.982276 4.452954 2.962575 5.425628 3.505149 5.158588 3.368139 6.758095 4.272623 6.547352 4.162678 7.240789 4.558479 2.478004 0.000000 3.815888 4.826080 2.715996 2.165958 2.733342 1.089201 3.613095 3.417269 2.802057 2.158280 4.362334 3.888118 3.719124 3.410617 4.408652 6.089431 5.335943 0.000000 3.554633 4.170456 2.709644 3.231601 2.161892 3.945965 1.088888 3.775231 3.416570 4.940318 2.162365 4.805808 3.889412 5.309137 3.412210 5.211853 3.824330 4.111219 0.000000 2.710608 3.918380 2.721378 2.163260 3.985981 3.415993 4.347428 1.089432 5.181308 3.887557 5.730714 2.161390 6.383707 3.411706 6.616049 4.207862 4.838085 4.317132 3.820497 0.000000 3.305243 3.490541 2.709400 3.565835 2.162600 3.515578 3.416453 4.917014 1.089864 4.836421 3.889941 5.931100 2.163773 5.901128 3.413725 4.942741 3.587673 2.779041 4.313709 5.355928 0.000000 5.635661 6.861669 4.660770 3.410917 4.987134 2.155442 5.544807 3.886665 5.263633 1.088482 6.286081 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15977 0.83023 0.89208 0.72757 1.01391 1.02022 0.88086 0.07932 0.10469 0.26919 1.15944 0.83084 0.84436 0.73884 0.88585 0.93286 1.17036 0.03969 0.10447 0.37513 1.17423 0.81395 0.75051 0.43141 0.91510 0.86202 0.84094 0.05418 0.11594 0.24281 1.17436 0.81381 0.75727 0.42059 0.90081 0.90538 0.80037 -0.12378 -0.17553 0.12407 1.17433 0.81380 0.75554 0.41873 0.84399 0.84665 0.92626 0.07090 0.01610 -0.19623 1.17435 0.81396 0.75267 0.54179 0.93454 0.89885 0.79816 0.10279 0.14186 0.23830 1.17436 0.81395 0.75237 0.54492 0.85092 0.84813 0.92830 0.16592 0.18512 0.13606 1.17437 0.81397 0.75312 0.54205 0.91656 0.91248 0.79559 0.06021 0.21787 0.23652 1.17436 0.81398 0.75103 0.53802 0.84130 0.84743 0.94209 0.13244 0.12894 0.22943 1.17438 0.81409 0.75495 0.50727 0.91891 0.90885 0.79478 -0.01820 0.16911 0.21377 1.17439 0.81411 0.75621 0.51130 0.83935 0.83787 0.94356 0.10764 0.10543 0.13390 1.17439 0.81411 0.75523 0.50842 0.92896 0.89915 0.79415 0.08080 0.05856 0.21538 1.17439 0.81412 0.75512 0.51312 0.84389 0.84501 0.93230 0.16163 0.15828 0.03495 1.17438 0.81414 0.75482 0.51849 0.93466 0.89350 0.79388 0.14075 0.03763 0.18634 1.17439 0.81415 0.75518 0.52437 0.84977 0.85208 0.91906 0.18497 0.18947 -0.01992 1.17431 0.81429 0.73949 0.67870 0.96056 0.76341 0.94825 0.24368 0.07377 0.21294 1.17425 0.81430 0.73356 0.71806 0.82611 0.95830 0.90714 0.13359 0.20362 0.19593 0.51990 0.23278 0.51829 0.22845 0.51712 0.22886 0.51811 0.21395 0.52009 0.25346 0.51930 0.24932 0.52032 0.25314 0.51941 0.24797 0.52019 0.25103 0.51930 0.24801 0.51447 0.26646 0.50797 0.23363 0.51536 0.26836 0.51281 0.24826 0.51177 0.21249 0.51328 0.25880 2.3196 0.3031 -1.1073 2.5881 -91.6130 -90.4615 -98.7775 1.1334 1.0400 -3.9581 2.0043 3.1558 -5.1601 1.1334 1.0400 -3.9581 -29.6913 7.1122 -16.3823 16.8490 -16.5940 -6.0195 10.5421 -16.4771 3.4543 11.3730 -3075.4286 -1938.6250 -530.3415 -33.8134 133.3789 -5.7939 -141.2923 77.8979 -147.9334 -775.9164 -655.4977 -422.6467 -70.0564 20.7899 -39.5557 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,10,12,11,13,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373143 0.000000 1.337771 2.403340 0.000000 2.380674 3.697516 1.494460 0.000000 2.539549 3.032781 1.501245 2.576680 0.000000 3.669312 4.914827 2.548260 1.424318 2.989256 0.000000 3.697422 4.186019 2.551971 3.171927 1.422456 3.218202 0.000000 2.806483 4.138504 2.533708 1.425783 3.867801 2.443394 4.430261 0.000000 3.173901 3.263138 2.533633 3.689177 1.422901 3.980754 2.442588 4.973301 0.000000 4.820127 6.140899 3.843297 2.467043 4.394176 1.412047 4.473760 2.819189 5.371655 0.000000 4.926042 5.198692 3.847405 4.506496 2.465220 4.320812 1.411596 5.812475 2.821704 5.498609 0.000000 4.198264 5.536589 3.831708 2.466966 5.031195 2.821045 5.411388 1.408667 6.139868 2.440863 6.733725 0.000000 4.549278 4.495198 3.836113 4.882420 2.466407 4.909954 2.822105 6.235269 1.412711 6.244923 2.443741 7.329432 0.000000 5.042344 6.410851 4.354386 2.860110 5.253834 2.453178 5.438399 2.451697 6.316736 1.413682 6.608982 1.416366 7.344018 0.000000 5.277980 5.332834 4.355711 5.222820 2.855225 5.061303 2.451745 6.596455 2.451191 6.309619 1.415740 7.594522 1.414095 7.480893 0.000000 2.371878 1.473510 3.656620 4.711110 4.485907 6.028940 5.635513 4.777603 4.644400 7.120939 6.665577 6.095267 5.857915 7.159625 6.767135 0.000000 2.527752 1.479791 3.030339 4.469625 3.008097 5.530730 3.847121 5.119089 3.122085 6.851518 4.587372 6.522033 4.008370 7.285264 4.661599 2.513192 0.000000 4.026194 5.101838 2.769254 2.184927 2.635867 1.094969 2.722395 3.440371 3.422537 2.170515 3.567838 3.915842 4.120008 3.439505 4.191216 6.358746 5.513477 0.000000 3.905916 4.562332 2.761198 2.998038 2.177869 3.044830 1.096017 4.053617 3.435755 4.108205 2.177085 4.904572 3.918094 4.935152 3.444032 5.925806 4.319354 2.819326 0.000000 2.475432 3.649686 2.717381 2.168790 4.175821 3.428940 4.861320 1.094102 5.222195 3.913215 6.267441 2.181829 6.552213 3.447614 7.002851 4.025117 4.722200 4.337885 4.520645 0.000000 2.981247 2.943193 2.730536 3.905567 2.178329 4.352436 3.435624 5.046605 1.096148 5.698037 3.917697 6.239687 2.178261 6.525963 3.443421 4.134818 3.126051 3.937991 4.340745 5.186162 0.000000 5.784270 7.067686 4.719494 3.454938 5.023979 2.173072 4.941150 3.915410 5.888444 1.096244 5.752387 3.436942 6.576357 2.179045 6.525628 8.111006 7.696572 2.490265 4.617228 5.009408 6.276833 0.000000 5.833842 6.135586 4.724650 5.212290 3.454031 4.902509 2.174474 6.445244 3.917727 5.918924 1.096038 7.248969 3.438758 7.027943 2.181254 7.586513 5.449261 4.172030 2.502668 6.941015 5.013718 6.061885 0.000000 4.847642 6.117238 4.704137 3.455824 5.994877 3.917409 6.394882 2.171535 7.103056 3.436260 7.743541 1.096384 8.336045 2.180954 8.625062 6.457589 7.169773 5.012224 5.835640 2.511927 7.139318 4.346155 8.238800 0.000000 5.262312 5.054900 4.707427 5.780115 3.455086 5.800314 3.918111 7.110931 2.175252 7.108608 3.439255 8.208897 1.096100 8.218526 2.180178 6.293924 4.572111 4.989131 5.014062 7.393002 2.503570 7.396195 4.348025 9.206623 0.000000 6.110263 7.479848 5.450289 3.956018 6.321996 3.446968 6.432488 3.445430 7.369778 2.183360 7.546762 2.186050 8.354781 1.095911 8.442857 8.169562 8.371959 4.343793 5.878978 4.355965 7.576787 2.515629 7.888010 2.517822 9.217595 0.000000 6.356193 6.336332 5.451430 6.287340 3.951005 6.029437 3.445124 7.668290 3.445096 7.212319 2.183709 8.627340 2.182658 8.437124 1.095781 7.744059 5.560537 5.096830 4.349607 8.093022 4.349684 7.319852 2.516152 9.668618 2.515762 9.361535 0.000000 3.257765 2.120816 4.457255 5.627538 5.051498 6.874411 6.233499 5.811446 4.922034 8.025692 7.106508 7.132987 5.996410 8.148164 7.009359 1.104590 2.759585 7.088963 6.658919 5.104502 4.295101 8.974823 8.059861 7.517790 6.257032 9.167632 7.906812 0.000000 2.437032 2.097504 3.756536 4.546545 4.812557 5.853213 6.046040 4.428166 4.996492 6.814731 7.163169 5.634760 6.306808 6.732074 7.281414 1.099345 3.428567 6.291996 6.295995 3.663292 4.370810 7.817765 8.111016 5.918147 6.730392 7.688678 8.294906 1.795362 0.000000 2.921406 2.154347 4.161845 5.110903 5.046599 6.496897 6.020770 4.979385 5.408906 7.519979 7.093641 6.254474 6.589577 7.426915 7.348514 1.111609 2.858876 6.917093 6.150356 4.083549 5.050999 8.552752 7.920498 6.491591 7.108819 8.403846 8.322961 1.799737 1.797098 0.000000 2.696632 2.132969 2.840092 4.165136 2.702657 5.161940 3.180331 4.842255 3.219584 6.451322 3.974850 6.198109 4.015793 6.903103 4.342555 3.270275 1.106206 5.152238 3.482174 4.532269 3.558692 7.275202 4.708347 6.871248 4.776398 7.974348 5.254735 3.728655 4.114792 3.382582 0.000000 3.109773 2.163633 3.356990 4.850240 2.897633 5.711223 3.752387 5.720497 2.537534 7.097295 4.207698 7.102195 3.182569 7.710155 3.970769 3.248090 1.105200 5.489353 4.467385 5.476564 2.542371 7.838858 5.133962 7.848378 3.596970 8.805991 4.787439 3.240283 4.077524 3.800437 1.785004 0.000000 3.339919 2.107086 4.041337 5.426315 4.104216 6.562516 4.855260 5.909119 4.163245 7.847953 5.523267 7.308934 4.936527 8.181949 5.564180 2.505408 1.103730 6.597632 5.256692 5.357197 4.083349 8.728652 6.315020 7.852101 5.389928 9.254438 6.379361 2.497849 3.579709 2.576438 1.796295 1.796156 0.000000 0.5848234 0.3783832 0.2481479 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= 197 197 197 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8298 LenP2D= 27387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.41D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -689.438854783685 -689.525746227570 -0.086891443886 -689.646077530348 -0.120331302778 -689.291906464496 0.354171065853 -689.650003787258 -0.358097322763 -689.694567820338 -0.044564033079 -689.694862637852 -0.000294817514 -689.694905748115 -0.000043110263 -689.694919520946 -0.000013772830 -689.694946074618 -0.000026553672 -689.694945467781 0.000000606837 -689.694946388865 -0.000000921084 -689.694946392304 -0.000000003438 -689.694946450752 -0.000000058448 -689.694946452499 -0.000000001747 -689.694946452601 -0.000000000102 -689.694946452610 -0.000000000010 -689.694946453 17 6.867901786055e+02 -3.851830517457e+03 1.350809449050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.12590745e-01 1.19249519e-01 -4.35657383e-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 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 1 1 -0.017846657 0.006688515 0.013307003 0.011743957 0.026280009 -0.020525804 -0.007931358 -0.011096800 -0.005946306 0.011940132 0.007529741 -0.002615324 -0.002009123 0.006474424 0.008212606 0.003934491 -0.005939948 0.000461118 -0.003282265 -0.000088884 -0.004934116 -0.002689537 0.007296965 -0.001865754 0.000442446 -0.000720565 0.005523510 -0.002194672 -0.008756449 0.004246170 0.000728064 -0.001426999 -0.010736871 -0.005603522 0.007210225 -0.003480383 0.005972204 -0.006000874 0.007797333 -0.010171968 -0.004491505 0.000288304 0.007678808 -0.007550960 -0.002095382 0.000758859 -0.002705435 0.017682771 0.009639672 -0.008683079 0.012907711 0.002908580 -0.002389303 0.000889355 -0.002780723 0.002439744 -0.002762753 0.002696710 0.002801041 -0.000897430 -0.000632739 0.001238286 0.003813262 -0.001387666 -0.004551733 0.002191291 0.000952076 -0.001060450 -0.004775864 -0.003966580 0.002798982 -0.002391033 0.002778857 -0.002539447 0.003351460 -0.005358600 -0.001994413 -0.000334879 0.003495912 -0.003647779 -0.001369690 0.002517977 0.002421745 -0.000955938 0.001980069 -0.005225372 -0.001447522 0.000941261 -0.000633610 -0.007709692 -0.004332655 0.000929680 -0.004502245 0.000562438 0.001407330 -0.003317188 -0.001484446 0.003986914 0.001992281 0.026280009 0.006571767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.709728244271 -689.709748230543 -0.000019986272 -689.709747868446 0.000000362097 -689.709748299987 -0.000000431540 -689.709748359939 -0.000000059952 -689.709748367652 -0.000000007713 -689.709748367886 -0.000000000234 -689.709748367928 -0.000000000043 -689.709748367935 -0.000000000006 -689.709748368 9 6.860838302397e+02 -3.829818858034e+03 1.340248505473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 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 -14.045163 -14.019127 -9.927520 -9.924567 -9.921844 -9.917330 -9.908929 -9.908409 -9.908084 -9.906713 -9.905672 -9.904809 -9.893832 -9.893349 -9.893040 -9.890850 -9.887279 -0.919058 -0.789840 -0.769420 -0.752443 -0.690791 -0.676310 -0.666225 -0.659629 -0.656138 -0.607265 -0.557809 -0.546376 -0.531533 -0.525912 -0.492456 -0.472699 -0.455961 -0.430971 -0.425597 -0.417406 -0.404724 -0.397450 -0.389249 -0.380144 -0.373729 -0.367954 -0.362413 -0.359979 -0.356371 -0.342204 -0.324912 -0.318286 -0.315378 -0.303716 -0.294587 -0.291603 -0.285091 -0.239501 -0.228534 -0.221409 -0.213198 -0.206152 -0.157469 -0.061348 -0.041302 -0.039492 -0.020938 0.021688 0.074996 0.089198 0.095451 0.102409 0.105295 0.111532 0.120312 0.127741 0.129489 0.139128 0.141524 0.142624 0.145004 0.152238 0.153579 0.156318 0.166260 0.169365 0.171545 0.191746 0.201264 0.206939 0.215963 0.218662 0.226702 0.235149 0.244933 0.247481 0.257984 0.267805 0.272037 0.281733 0.287139 0.293466 0.299319 0.304579 0.307507 0.316538 0.330148 0.333498 0.342228 0.353577 0.356258 0.359223 0.364602 0.368541 0.374977 0.377941 0.383193 0.384881 0.391348 0.407622 0.409955 0.416739 0.423156 0.429872 0.436719 0.441535 0.447921 0.454138 0.464255 0.480455 0.491521 0.497902 0.513269 0.530652 0.546561 0.551851 0.570229 0.583184 0.606684 0.611698 0.617837 0.629640 0.634347 0.645736 0.657297 0.663482 0.677716 0.688710 0.712734 0.719126 0.738335 0.760233 0.770722 0.802193 0.853574 0.859759 0.888629 0.908420 0.919036 0.922527 0.948929 0.957764 0.971860 0.981934 1.005749 1.025280 1.040472 1.048134 1.072523 1.081672 1.089821 1.091142 1.124676 1.140286 1.153604 1.161089 1.184176 1.200663 1.210853 1.254700 1.260382 1.287513 1.334074 1.366691 1.418802 1.490268 1.505582 1.511199 22.292957 22.423968 22.518864 22.544857 22.555350 22.564119 22.572556 22.590769 22.635377 22.665513 22.682903 22.700663 22.724700 22.777147 22.792050 31.447313 31.556906 22.049229 22.046511 15.954487 15.957222 15.957463 15.954172 15.955864 15.955953 15.956165 15.954506 15.954514 15.954499 15.955695 15.955854 15.956209 15.954334 15.954416 1.987168 1.621920 1.561054 1.628612 1.624540 1.594606 1.630804 1.594958 1.501574 1.663429 1.518267 1.456412 1.537995 1.496457 1.423977 1.163953 1.104730 1.346805 1.312300 1.102094 1.330811 1.353067 1.288854 1.305913 1.183456 1.256114 1.241537 1.049881 1.238483 1.145585 1.139529 1.128342 1.320214 1.302521 1.320999 1.445676 1.375153 1.398225 1.137356 1.209146 1.215290 1.704742 1.652268 1.682809 1.359716 1.442235 1.407255 1.690954 1.460028 1.530283 1.460437 1.245956 1.207283 1.286427 1.571785 1.484712 1.220651 1.209685 1.003885 1.119171 1.148775 1.162531 1.224581 1.270563 1.297585 1.101368 1.356599 1.216890 1.322287 1.387433 1.239421 1.108986 1.246271 1.202782 1.338635 1.515790 1.189375 1.269970 1.261741 1.404323 1.500393 1.676992 1.387624 1.417051 1.662980 1.493142 1.438107 1.480465 1.752205 1.982643 1.622648 2.460209 1.936883 1.601799 1.911943 1.943403 1.594050 1.605331 1.546496 1.658382 1.938790 1.906994 1.752388 1.987780 2.102656 1.826649 2.096999 1.895853 1.922593 2.016118 2.239096 1.731309 2.238377 2.036744 2.241502 2.634746 1.732476 2.024131 2.190073 2.081448 2.344534 2.979544 2.247266 3.033009 1.841507 2.041504 2.230830 2.271486 2.187072 2.725548 2.669762 2.239205 2.338710 2.369939 2.633295 2.635112 2.869787 2.946137 2.850374 2.948232 2.982115 2.936516 2.928974 2.904513 2.912138 2.849143 2.616902 2.905613 2.785070 2.897837 2.735365 2.654634 2.693110 2.604678 2.581296 2.731325 2.751597 2.647403 2.650404 2.680878 2.843853 2.705368 2.974164 2.847681 3.647700 3.464263 3.252299 3.134407 57.409927 57.405902 57.393779 57.410573 57.406839 57.397046 57.405634 57.406146 57.402667 57.397145 57.397058 57.397773 57.389480 57.381057 57.379602 80.089424 80.049049 6.860838302397D+02 PT4773.500S 2018-04-11T21:41:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 H H 0.022170 -0.081838 -0.201092 0.402632 0.329919 -0.397286 -0.400054 -0.422730 -0.399033 -0.237915 -0.223748 -0.229148 -0.232811 -0.248599 -0.243503 -0.609407 -0.664864 0.247314 0.253264 0.254012 0.267949 0.226444 0.231380 0.226535 0.232623 0.228779 0.232684 0.219065 0.258405 0.216275 0.238928 0.275740 0.227913 0.00000 -9.91733 -9.90893 -9.90841 -9.90808 -9.90671 -9.90567 -9.90481 -9.89383 -9.89335 -9.89304 -9.89085 -9.88728 -0.91906 -0.78984 -0.76942 -0.75244 -0.69079 -0.67631 -0.66623 -0.65963 -0.65614 -0.60726 -0.55781 -0.54638 -0.53153 -0.52591 -0.49246 -0.47270 -0.45596 -0.43097 -0.42560 -0.41741 -0.40472 -0.39745 -0.38925 -0.38014 -0.37373 -0.36795 -0.36241 -0.35998 -0.35637 -0.34220 -0.32491 -0.31829 -0.31538 -0.30372 -0.29459 -0.29160 -0.28509 -0.23950 -0.22853 -0.22141 -0.21320 -0.20615 -0.15747 -0.06135 -0.04130 -0.03949 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15985 0.83015 0.89167 0.77830 0.97512 0.99658 0.90587 0.08846 0.12017 0.28412 1.15923 0.83117 0.82626 0.68641 0.92724 0.97444 1.13466 0.08429 0.14598 0.31413 1.17429 0.81396 0.75088 0.42157 0.90538 0.84504 0.84250 0.01876 0.09805 0.22326 1.17439 0.81384 0.75294 0.47451 0.89542 0.92254 0.77052 -0.11009 -0.24333 0.22646 1.17437 0.81385 0.75152 0.44878 0.86483 0.84079 0.88983 0.00802 0.06035 -0.14676 1.17438 0.81398 0.75085 0.56840 0.93203 0.92201 0.75923 0.09045 0.12812 0.24440 1.17440 0.81398 0.75183 0.55934 0.87904 0.83671 0.89248 0.17734 0.14434 0.16365 1.17439 0.81400 0.75241 0.55501 0.91384 0.94449 0.75045 0.03671 0.21044 0.23383 1.17439 0.81399 0.75109 0.55475 0.85638 0.84820 0.90471 0.10980 0.17195 0.21943 1.17441 0.81413 0.75433 0.52062 0.91492 0.93414 0.75625 -0.02076 0.13911 0.25441 1.17442 0.81415 0.75473 0.52625 0.85912 0.84135 0.90353 0.05447 0.16346 0.13673 1.17442 0.81413 0.75395 0.52652 0.92795 0.92211 0.75459 0.07581 0.03094 0.25482 1.17442 0.81415 0.75447 0.52352 0.86971 0.83700 0.89764 0.17208 0.10757 0.07820 1.17442 0.81417 0.75429 0.53096 0.93225 0.91131 0.75839 0.13761 -0.01313 0.25098 1.17442 0.81417 0.75454 0.53964 0.87033 0.84778 0.88357 0.15146 0.18979 0.01850 1.17429 0.81437 0.73974 0.67827 0.96244 0.78923 0.92733 0.22870 0.08161 0.21069 1.17426 0.81439 0.73588 0.70660 0.84633 0.96051 0.88114 0.14553 0.18945 0.18128 0.51578 0.23548 0.51486 0.22440 0.51327 0.22801 0.51582 0.21190 0.51671 0.26209 0.51595 0.25724 0.51675 0.26284 0.51612 0.25645 0.51640 0.25937 0.51583 0.25568 0.51259 0.26766 0.50980 0.23051 0.51076 0.27084 0.50900 0.23965 0.51072 0.22499 0.51270 0.26083 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 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 H H -0.030283 -0.083825 -0.093679 0.322798 0.294424 -0.383839 -0.393101 -0.385567 -0.404693 -0.241558 -0.228199 -0.235224 -0.228749 -0.251242 -0.244199 -0.606672 -0.635365 0.248738 0.260733 0.258713 0.272281 0.221199 0.226802 0.220408 0.227431 0.224229 0.228493 0.219745 0.259695 0.218405 0.251348 0.264290 0.226465 0.00000 1.06930427e+00 3.82365447e-01 -2.44597519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7179 0.9719 -0.6217 2.9526 -91.0031 -88.0228 -100.9388 2.5370 2.2915 2.4338 2.3184 5.2987 -7.6172 2.5370 2.2915 2.4338 -22.0375 9.8285 -2.6892 14.7699 -11.0868 6.2944 14.1664 -9.3156 -0.9842 5.1528 -3275.0967 -1982.1368 -439.1778 -29.2923 63.6732 45.5875 -166.2439 20.8343 -196.1862 -813.7652 -704.4724 -409.9650 -73.9188 -5.5911 -14.6724 0 -689.7097484 7.116E-9 2.126E-5 1.7237073,3.9394899,-5.6631972,1.8861702,1.7036644,1.8094572 C01 [X(C15H16N2)] 1.0693043 0.3823654 -0.2445975 @ 0.000107918 0.000040267 0.000024588 -0.000117837 -0.000027358 -0.000032404 -0.000058604 -0.000043834 -0.000010137 0.000047869 0.000004363 0.000005275 -0.000024943 0.000010025 -0.000032062 0.000002267 -0.000000695 0.000002036 0.000001863 0.000004465 0.000009394 -0.000018146 0.000004847 -0.000005081 0.000008519 -0.000011639 0.000020231 -0.000006811 -0.000004309 0.000000986 0.000005670 -0.000004893 0.000000502 0.000001721 0.000010237 -0.000002056 0.000002070 0.000013406 0.000013219 -0.000004297 -0.000016750 -0.000002319 0.000009350 -0.000008604 -0.000003567 0.000023099 -0.000014446 -0.000003708 0.000008094 0.000004078 0.000027489 0.000003326 -0.000003254 0.000002511 0.000003528 -0.000001148 -0.000004010 0.000001439 -0.000000460 -0.000004209 0.000001172 -0.000000796 0.000006324 0.000003975 -0.000007457 0.000000113 0.000004516 -0.000003390 0.000000748 -0.000004787 -0.000003633 -0.000002512 0.000003478 0.000002834 0.000007449 -0.000003020 -0.000004208 -0.000003038 0.000004919 0.000000664 0.000002403 0.000002728 0.000018697 0.000005291 -0.000002240 -0.000003039 -0.000011240 0.000001630 0.000004651 -0.000006641 -0.000006203 0.000002879 -0.000001877 0.000000492 0.000023666 -0.000003045 -0.000002754 0.000014831 -0.000000653 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,10,12,11,13,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000290922 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:16,17,14,15,10,12,11,13,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8729.inp" -scrdir="/scratch/" chk=000290922-Freq.chk nprocshared=4 mem=3GB #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 000290922 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000250 0.000067 0.094105 0.030086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.713069e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.7767938236 202 472 202 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,10,12,11,13,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373142 0.000000 1.337771 2.403340 0.000000 2.380674 3.697516 1.494459 0.000000 2.539548 3.032781 1.501245 2.576679 0.000000 3.669312 4.914827 2.548260 1.424318 2.989255 0.000000 3.697422 4.186019 2.551972 3.171927 1.422456 3.218201 0.000000 2.806483 4.138504 2.533708 1.425783 3.867801 2.443393 4.430261 0.000000 3.173901 3.263139 2.533634 3.689177 1.422902 3.980755 2.442588 4.973301 0.000000 4.820128 6.140899 3.843297 2.467044 4.394176 1.412047 4.473760 2.819190 5.371656 0.000000 4.926042 5.198692 3.847405 4.506496 2.465220 4.320812 1.411596 5.812475 2.821704 5.498609 0.000000 4.198264 5.536589 3.831708 2.466966 5.031194 2.821044 5.411388 1.408667 6.139868 2.440863 6.733724 0.000000 4.549277 4.495198 3.836113 4.882419 2.466408 4.909954 2.822105 6.235268 1.412711 6.244922 2.443741 7.329431 0.000000 5.042344 6.410851 4.354385 2.860111 5.253834 2.453178 5.438399 2.451697 6.316736 1.413682 6.608982 1.416365 7.344018 0.000000 5.277980 5.332835 4.355712 5.222821 2.855226 5.061303 2.451745 6.596455 2.451191 6.309620 1.415740 7.594522 1.414095 7.480893 0.000000 2.371878 1.473509 3.656620 4.711109 4.485907 6.028939 5.635512 4.777603 4.644400 7.120940 6.665576 6.095266 5.857914 7.159625 6.767136 0.000000 2.527752 1.479791 3.030339 4.469625 3.008096 5.530729 3.847120 5.119088 3.122084 6.851518 4.587371 6.522032 4.008369 7.285263 4.661599 2.513193 0.000000 4.026194 5.101838 2.769254 2.184928 2.635867 1.094969 2.722395 3.440371 3.422538 2.170515 3.567838 3.915842 4.120007 3.439505 4.191216 6.358745 5.513477 0.000000 3.905916 4.562331 2.761198 2.998039 2.177868 3.044830 1.096017 4.053617 3.435755 4.108206 2.177085 4.904572 3.918093 4.935152 3.444032 5.925806 4.319353 2.819326 0.000000 2.475433 3.649686 2.717380 2.168790 4.175820 3.428940 4.861319 1.094102 5.222195 3.913215 6.267441 2.181829 6.552213 3.447614 7.002851 4.025117 4.722200 4.337885 4.520645 0.000000 2.981247 2.943194 2.730536 3.905567 2.178329 4.352436 3.435624 5.046605 1.096148 5.698037 3.917697 6.239686 2.178261 6.525962 3.443421 4.134818 3.126052 3.937991 4.340745 5.186162 0.000000 5.784271 7.067686 4.719494 3.454938 5.023979 2.173072 4.941150 3.915410 5.888444 1.096244 5.752387 3.436942 6.576356 2.179046 6.525628 8.111005 7.696572 2.490264 4.617228 5.009408 6.276833 0.000000 5.833842 6.135586 4.724651 5.212290 3.454032 4.902509 2.174474 6.445244 3.917727 5.918924 1.096038 7.248969 3.438759 7.027943 2.181255 7.586512 5.449261 4.172029 2.502668 6.941015 5.013718 6.061885 0.000000 4.847642 6.117237 4.704136 3.455824 5.994876 3.917408 6.394881 2.171535 7.103056 3.436260 7.743541 1.096383 8.336044 2.180954 8.625062 6.457589 7.169773 5.012223 5.835640 2.511926 7.139318 4.346154 8.238799 0.000000 5.262312 5.054901 4.707428 5.780115 3.455087 5.800314 3.918111 7.110931 2.175251 7.108608 3.439255 8.208897 1.096100 8.218526 2.180178 6.293923 4.572111 4.989131 5.014062 7.393002 2.503570 7.396195 4.348025 9.206622 0.000000 6.110264 7.479848 5.450289 3.956018 6.321996 3.446968 6.432488 3.445430 7.369778 2.183360 7.546763 2.186049 8.354781 1.095912 8.442858 8.169562 8.371959 4.343794 5.878978 4.355965 7.576787 2.515630 7.888010 2.517821 9.217596 0.000000 6.356193 6.336332 5.451431 6.287340 3.951006 6.029437 3.445124 7.668290 3.445095 7.212319 2.183709 8.627340 2.182658 8.437124 1.095781 7.744059 5.560536 5.096830 4.349607 8.093022 4.349684 7.319852 2.516153 9.668617 2.515762 9.361536 0.000000 3.257766 2.120816 4.457255 5.627538 5.051498 6.874412 6.233499 5.811447 4.922034 8.025693 7.106508 7.132988 5.996410 8.148164 7.009360 1.104590 2.759585 7.088964 6.658919 5.104503 4.295101 8.974824 8.059862 7.517790 6.257032 9.167632 7.906812 0.000000 2.437032 2.097503 3.756535 4.546544 4.812557 5.853212 6.046039 4.428166 4.996492 6.814731 7.163168 5.634760 6.306807 6.732074 7.281414 1.099344 3.428567 6.291996 6.295995 3.663293 4.370810 7.817765 8.111016 5.918147 6.730392 7.688678 8.294906 1.795362 0.000000 2.921405 2.154346 4.161845 5.110902 5.046599 6.496897 6.020769 4.979385 5.408906 7.519979 7.093640 6.254474 6.589577 7.426914 7.348515 1.111610 2.858876 6.917093 6.150355 4.083549 5.051000 8.552752 7.920498 6.491591 7.108819 8.403846 8.322961 1.799737 1.797098 0.000000 2.696632 2.132969 2.840093 4.165136 2.702657 5.161940 3.180331 4.842255 3.219584 6.451323 3.974850 6.198109 4.015793 6.903103 4.342556 3.270275 1.106206 5.152239 3.482174 4.532269 3.558693 7.275202 4.708347 6.871248 4.776398 7.974349 5.254735 3.728655 4.114792 3.382582 0.000000 3.109772 2.163634 3.356991 4.850240 2.897633 5.711223 3.752387 5.720497 2.537534 7.097296 4.207698 7.102195 3.182569 7.710155 3.970769 3.248089 1.105201 5.489353 4.467385 5.476564 2.542372 7.838858 5.133962 7.848378 3.596970 8.805991 4.787439 3.240283 4.077523 3.800436 1.785004 0.000000 3.339919 2.107087 4.041336 5.426314 4.104216 6.562516 4.855259 5.909119 4.163244 7.847953 5.523266 7.308934 4.936526 8.181948 5.564180 2.505409 1.103730 6.597632 5.256691 5.357197 4.083349 8.728651 6.315020 7.852100 5.389928 9.254438 6.379361 2.497849 3.579709 2.576437 1.796295 1.796156 0.000000 C15H16N2 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,10,12,11,13,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5848234 0.3783832 0.2481479 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= 9045 NPrTT= 46158 LenC2= 8298 LenP2D= 27387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.41D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -689.455519392944 -689.509760538031 -0.054241145087 -689.609055496500 -0.099294958469 -689.333452826614 0.275602669886 -689.687294157595 -0.353841330980 -689.706779954178 -0.019485796583 -689.709575847476 -0.002795893299 -689.709775630277 -0.000199782801 -689.709789702468 -0.000014072191 -689.709795639724 -0.000005937256 -689.709622770238 0.000172869486 -689.709623356267 -0.000000586029 -689.709620815145 0.000002541123 -689.709624504988 -0.000003689844 -689.709624622811 -0.000000117823 -689.709624626084 -0.000000003273 -689.709624626887 -0.000000000803 -689.709624626929 -0.000000000043 -689.709624626919 0.000000000010 -689.709624627 19 6.860846568205e+02 -3.829820023078e+03 1.340248947807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389090. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 6.00D+02 1.51D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.75D+02 2.32D+00. 99 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 7.62D-01 7.55D-02. 99 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 2.25D-04 1.39D-03. 67 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 3.22D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.94D-12 9.67D-08. 3 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 8.28D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.367 -7.230 215.050 9.580 0.272 108.971 440.133 -38.704 455.750 37.864 -8.922 204.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2157.200S 2018-04-11T21:50:27.000+02:00 -14.04518 -14.01913 -9.92753 -9.92457 -9.92185 -9.91731 -9.90891 -9.90839 -9.90806 -9.90668 -9.90564 -9.90480 -9.89382 -9.89334 -9.89303 -9.89084 -9.88727 -0.91907 -0.78983 -0.76939 -0.75244 -0.69079 -0.67631 -0.66623 -0.65963 -0.65614 -0.60727 -0.55781 -0.54636 -0.53153 -0.52591 -0.49245 -0.47266 -0.45596 -0.43096 -0.42560 -0.41741 -0.40472 -0.39744 -0.38925 -0.38015 -0.37373 -0.36796 -0.36241 -0.35998 -0.35637 -0.34221 -0.32491 -0.31827 -0.31537 -0.30371 -0.29458 -0.29160 -0.28509 -0.23950 -0.22853 -0.22141 -0.21320 -0.20616 -0.15748 -0.06135 -0.04129 -0.03949 -0.02093 0.02169 0.07500 0.08921 0.09547 0.10242 0.10532 0.11156 0.12032 0.12774 0.12950 0.13914 0.14154 0.14263 0.14500 0.15224 0.15360 0.15633 0.16627 0.16938 0.17154 0.19176 0.20127 0.20695 0.21597 0.21865 0.22672 0.23516 0.24495 0.24748 0.25801 0.26782 0.27209 0.28176 0.28717 0.29348 0.29939 0.30458 0.30753 0.31656 0.33017 0.33351 0.34224 0.35360 0.35626 0.35925 0.36462 0.36858 0.37501 0.37802 0.38322 0.38496 0.39140 0.40765 0.40998 0.41675 0.42328 0.42993 0.43679 0.44157 0.44794 0.45421 0.46431 0.48049 0.49156 0.49791 0.51330 0.53065 0.54659 0.55187 0.57021 0.58325 0.60669 0.61171 0.61786 0.62963 0.63437 0.64575 0.65731 0.66348 0.67765 0.68872 0.71274 0.71911 0.73834 0.76018 0.77068 0.80220 0.85358 0.85978 0.88864 0.90843 0.91905 0.92252 0.94894 0.95778 0.97186 0.98194 1.00574 1.02531 1.04046 1.04812 1.07253 1.08169 1.08981 1.09116 1.12470 1.14030 1.15360 1.16110 1.18420 1.20067 1.21087 1.25471 1.26041 1.28753 1.33408 1.36670 1.41881 1.49027 1.50557 1.51120 22.29298 22.42399 22.51887 22.54487 22.55537 22.56412 22.57257 22.59079 22.63539 22.66553 22.68293 22.70068 22.72470 22.77717 22.79206 31.44730 31.55690 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 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 H H -0.030281 -0.083958 -0.093840 0.322951 0.294981 -0.383790 -0.393028 -0.385496 -0.404884 -0.241588 -0.228142 -0.235240 -0.228819 -0.251258 -0.244175 -0.606724 -0.635234 0.248695 0.260692 0.258623 0.272180 0.221187 0.226761 0.220403 0.227409 0.224222 0.228450 0.219770 0.259699 0.218432 0.251311 0.264237 0.226453 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 N N C C C C C C C C C C C C C C C -0.030281 -0.083958 -0.093840 0.322951 0.294981 -0.135095 -0.132336 -0.126873 -0.132704 -0.020401 -0.001381 -0.014837 -0.001410 -0.027035 -0.015725 0.091177 0.106768 0.00000 -1.07501469e+00 3.03093019e-01 3.18575240e-01 2.41367169e+02 -7.23003489e+00 2.15050435e+02 9.58041395e+00 2.72081123e-01 1.08971105e+02 -19.8694 -9.6671 -0.0003 -0.0003 0.0008 9.5041 34.1295 48.4798 56.2376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9553 48.1757 55.8031 75.1437 77.4360 89.1401 129.6676 139.2320 202.3678 218.4224 257.8018 277.2571 289.5275 323.3348 360.3204 402.3471 408.8847 450.0065 471.5347 505.8199 578.8151 607.4239 616.2329 634.5374 658.6809 698.8713 707.9682 728.6099 765.8002 781.3329 813.2428 851.6987 861.7761 917.8633 927.0834 949.6002 978.9701 984.6982 987.1553 987.7000 992.2813 996.7009 1015.1428 1028.6842 1031.3996 1035.4623 1077.5365 1084.4030 1085.5284 1116.5293 1165.7330 1169.5629 1171.2289 1187.3264 1190.1952 1240.7133 1274.1325 1301.8724 1316.0781 1324.4877 1368.0981 1379.9399 1420.6693 1424.0703 1429.7604 1438.6045 1451.7299 1470.3973 1474.1745 1478.0194 1478.9104 1482.6351 1528.1541 1576.4230 1581.3742 1602.9686 1608.7865 2936.5759 2967.2421 3046.2752 3049.2403 3081.4493 3119.2660 3120.0634 3125.5331 3128.8635 3128.9502 3138.6023 3145.7344 3146.8523 3156.8691 3162.3276 3167.0073 3.5738 2.6828 1.7347 3.3755 4.1461 3.2053 1.4053 1.7092 3.0168 3.5703 3.7732 4.3344 4.3068 4.3739 4.3362 2.8665 2.8987 3.3129 3.7117 3.5348 5.6379 6.0916 6.3487 4.9814 5.7281 1.7688 1.7685 4.3680 1.9524 2.2720 4.5031 1.2528 1.2461 1.7371 1.4770 3.2439 1.3942 1.4135 5.7791 5.5063 1.3108 1.3138 2.8674 1.9961 1.9561 1.6243 1.6248 1.3398 1.4411 1.3394 2.2905 1.1289 1.0560 1.1325 1.1396 3.6118 3.1409 2.4734 1.4150 1.7170 6.3191 7.4273 1.1603 1.5773 2.1931 1.6962 1.0560 1.1339 1.7962 1.6587 1.1737 1.2442 5.0554 5.7991 6.1584 5.9232 6.1331 1.0474 1.0332 1.0880 1.1009 1.1010 1.0843 1.0846 1.0875 1.0886 1.0980 1.0923 1.0938 1.0957 1.0960 1.1016 1.0987 0.0024 0.0037 0.0032 0.0112 0.0146 0.0150 0.0139 0.0195 0.0728 0.1004 0.1478 0.1963 0.2127 0.2694 0.3317 0.2734 0.2855 0.3953 0.4862 0.5329 1.1129 1.3242 1.4204 1.1817 1.4642 0.5090 0.5222 1.3662 0.6746 0.8172 1.7547 0.5354 0.5453 0.8623 0.7479 1.7234 0.7872 0.8075 3.3180 3.1649 0.7604 0.7690 1.7410 1.2445 1.2260 1.0261 1.1115 0.9283 1.0005 0.9838 1.8339 0.9098 0.8535 0.9406 0.9511 3.2758 3.0042 2.4700 1.4440 1.7747 6.9685 8.3331 1.3797 1.8846 2.6414 2.0683 1.3112 1.4444 2.2999 2.1348 1.5124 1.6114 6.9558 8.4909 9.0737 8.9672 9.3525 5.3214 5.3599 5.9485 6.0311 6.1596 6.2162 6.2206 6.2593 6.2788 6.3338 6.3398 6.3770 6.3929 6.4352 6.4905 6.4925 0.8609 1.4199 5.3972 0.7901 0.7415 0.7651 0.3011 1.6777 4.6154 7.0905 1.5574 5.8534 5.2699 4.2776 1.1519 0.4934 0.2530 3.1715 6.0900 9.1133 11.3696 2.5104 0.2868 17.4066 8.7245 55.2848 47.5399 13.6395 39.0898 44.9016 4.8594 0.6703 0.0192 6.0760 3.9061 11.9946 1.4550 0.3413 1.0951 0.4126 0.6874 0.5877 92.0480 7.2474 28.8606 30.9625 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