Gaussian 09 GINC-KIMIK2062 CBGUSER 000149033 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:16,12,15,13,14,9,10,6,7,8,11,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:31O1O1NNN2CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s3s4;s6;s8;s8;s1s4;s11;s9;s10;s13s14;s12;s6;s6;s7;s7;s4;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8476.inp" -scrdir="/scratch/" chk=000149033.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 16 11 5 5 6 7 7 11 21 8 17 18 19 20 9 10 13 22 14 23 12 16 24 25 15 26 15 27 28 29 30 31 1.2281 1.237 1.3175 1.4696 1.4724 1.4528 1.3869 1.0156 1.5056 1.1013 1.0984 1.0979 1.0972 1.3878 1.3878 1.3949 1.0863 1.3949 1.0865 1.517 1.5177 1.0959 1.096 1.3947 1.0861 1.3949 1.0861 1.0861 1.095 1.0942 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 11 2 3 3 3 8 8 17 3 3 3 4 4 19 6 6 9 8 8 13 8 8 14 1 1 4 11 11 11 16 16 24 9 9 15 10 10 15 13 13 14 12 12 12 29 29 30 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 7 7 11 21 21 3 8 17 18 17 18 18 4 19 20 19 20 20 9 10 10 13 22 22 14 23 23 4 12 12 16 24 25 24 25 25 15 26 26 15 27 27 14 28 28 29 30 31 30 31 31 111.2496 113.4864 110.4277 122.5153 117.8064 119.5854 111.0256 111.8757 111.8578 112.5644 110.2494 106.4294 103.4242 110.1766 112.0839 111.0828 109.6232 105.7345 107.9186 119.4904 119.5011 121.0084 119.4995 121.2366 119.2633 119.4951 121.1407 119.3641 125.0744 123.3216 111.604 112.5942 108.4381 108.4932 109.6084 109.5717 108.0213 119.9963 120.0062 119.9975 119.9941 120.003 120.0029 120.0067 119.9987 119.9946 111.0335 110.3943 111.049 108.2187 107.8266 108.2062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 21 21 21 7 7 21 21 3 3 17 17 18 18 6 6 10 10 6 6 9 9 8 8 22 22 8 8 23 23 1 1 1 4 4 4 11 11 11 24 24 24 25 25 25 9 9 26 26 10 10 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 2 2 8 17 18 8 17 18 4 19 20 4 19 20 3 19 20 3 19 20 1 12 1 12 9 10 9 10 9 10 13 22 13 22 14 23 14 23 15 26 15 26 15 27 15 27 16 24 25 16 24 25 29 30 31 29 30 31 29 30 31 14 28 14 28 13 28 13 28 -149.9996 84.7403 84.5194 -39.738 -155.6866 -148.5295 87.2131 -28.7355 -171.6797 65.9623 -54.8524 62.6213 -59.7368 179.4485 -154.3838 -30.5865 85.5048 29.1385 152.9359 -90.9729 -0.0016 179.9624 176.4156 -3.6204 -89.9801 89.9978 35.1714 -144.8507 146.6877 -33.3343 179.9845 -0.2949 0.0069 179.7275 -179.987 -0.1176 -0.0094 179.86 -0.0026 179.931 -179.7288 0.2049 0.0075 179.9595 -179.8642 0.0878 1.3943 -120.0652 122.8457 -178.5705 59.97 -57.1191 59.8444 179.866 -60.1178 -179.3643 -59.3427 60.6735 -60.9913 59.0303 179.0465 0.0009 179.9951 -179.9327 0.0615 -0.0033 -179.9975 -179.9553 0.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7133 LenP2D= 23387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.70D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00139 0.00230 0.00484 0.00619 0.00797 0.01204 0.01431 0.01844 0.02150 0.02156 0.02162 0.02168 0.02198 0.02215 0.02274 0.02350 0.02483 0.04070 0.04262 0.04464 0.05138 0.05543 0.05655 0.05783 0.06321 0.06554 0.07143 0.09140 0.09837 0.10288 0.12815 0.13447 0.13873 0.15806 0.15884 0.15979 0.15989 0.16000 0.16010 0.16028 0.16084 0.16172 0.21328 0.21662 0.22002 0.22051 0.22338 0.23272 0.23700 0.24880 0.24933 0.25557 0.26981 0.29477 0.30588 0.31615 0.31774 0.33685 0.33845 0.33981 0.34098 0.34133 0.34174 0.34236 0.34353 0.34711 0.35066 0.35260 0.35268 0.35280 0.35312 0.35755 0.38832 0.40683 0.42391 0.42999 0.43807 0.45148 0.46483 0.46798 0.47711 0.48506 0.49438 0.59017 0.74810 0.90877 RFO step: Lambda=-1.57855679D-08. 1 2 3 0.00203032 0.00000202 0.00000000 0.00000067 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.39955 2.44521 2.60816 2.81126 2.80801 2.75751 2.62850 1.93083 2.88643 2.08650 2.08502 2.08060 2.08545 2.68094 2.67650 2.66816 2.07271 2.67198 2.07083 2.89292 2.91902 2.09419 2.09122 2.67501 2.07071 2.67145 2.07036 2.07100 2.08707 2.08672 2.08437 2.01513 2.10225 2.16301 2.12670 2.04682 2.10913 1.98711 1.98475 1.84498 1.87688 1.92294 1.93572 1.89437 1.99229 1.88597 1.85861 1.87800 1.90968 1.94011 2.08781 2.11263 2.08275 2.10154 2.08573 2.09591 2.09906 2.09301 2.09068 2.12249 2.14504 2.01544 1.94965 1.87248 1.93246 1.90683 1.93288 1.86647 2.09515 2.09272 2.09532 2.09771 2.08800 2.09748 2.09014 2.09589 2.09716 1.93919 1.93034 1.91700 1.89299 1.88392 1.89929 -3.00771 0.05669 1.53217 -0.57954 -2.60069 -1.52921 2.64227 0.62113 -1.35210 2.84273 0.75700 1.70546 -0.38288 -2.46862 -1.85144 0.24139 2.35129 1.25520 -2.93516 -0.82526 -0.00570 -3.12557 -3.11110 0.05221 -1.41045 1.73100 0.65703 -2.48471 2.75489 -0.38685 -3.13606 0.01037 0.00567 -3.13109 3.13730 -0.03589 -0.00443 3.10556 -0.00143 3.13624 3.13530 -0.01021 -0.00104 3.13921 -3.11108 0.02918 0.73921 -1.35008 2.90225 -2.42441 1.76948 -0.26137 1.14286 -3.03701 -0.94031 -3.07139 -0.96807 1.12862 -1.01994 1.08337 -3.10312 -0.00408 3.13702 3.14144 -0.00064 0.00532 -3.13579 -3.13493 0.00715 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00002 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-0.00072 -0.00078 -0.00075 -0.00047 -0.00053 -0.00050 0.00012 -0.00004 -0.00013 -0.00029 -0.00201 -0.00204 -0.00185 -0.00188 -0.00201 -0.00204 0.00001 0.00002 0.00004 0.00005 0.00001 -0.00013 -0.00002 -0.00016 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00012 0.00017 -0.00040 -0.00048 -0.00054 -0.00024 -0.00032 -0.00038 -0.00062 -0.00069 -0.00068 -0.00047 -0.00054 -0.00053 -0.00054 -0.00061 -0.00060 -0.00003 0.00001 -0.00006 -0.00002 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00005 0.00003 -0.00004 0.00002 0.00000 0.00004 -0.00008 0.00006 -0.00001 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00004 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0.00000 0.00001 -0.00002 0.00012 -0.00010 -0.00001 0.00008 -0.00007 0.00001 -0.00004 0.00011 0.00006 0.00004 -0.00012 -0.00002 -0.00008 -0.00001 -0.00006 -0.00004 0.00006 0.00015 -0.00010 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00007 -0.00006 0.00000 0.00003 -0.00003 0.00000 0.00009 0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00006 0.00009 0.00001 0.00001 0.00002 -0.00019 -0.00006 0.00028 0.00031 0.00036 0.00014 0.00018 0.00022 0.00140 0.00138 0.00155 0.00155 0.00153 0.00170 -0.00128 -0.00132 -0.00132 -0.00065 -0.00069 -0.00069 0.00033 0.00018 -0.00032 -0.00048 -0.00245 -0.00249 -0.00238 -0.00241 -0.00257 -0.00260 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00002 0.00005 -0.00014 -0.00020 -0.00023 0.00002 -0.00004 -0.00007 -0.00083 -0.00090 -0.00086 -0.00072 -0.00079 -0.00075 -0.00078 -0.00085 -0.00081 -0.00006 -0.00005 -0.00005 -0.00004 0.00005 0.00004 -0.00002 -0.00003 2.39955 2.44519 2.60807 2.81115 2.80826 2.75737 2.62855 1.93084 2.88651 2.08650 2.08505 2.08061 2.08547 2.68091 2.67651 2.66819 2.07270 2.67198 2.07085 2.89288 2.91905 2.09420 2.09122 2.67500 2.07071 2.67147 2.07037 2.07100 2.08708 2.08673 2.08435 2.01525 2.10215 2.16300 2.12678 2.04675 2.10914 1.98707 1.98486 1.84504 1.87692 1.92282 1.93570 1.89429 1.99228 1.88591 1.85856 1.87806 1.90983 1.94001 2.08779 2.11263 2.08277 2.10154 2.08575 2.09588 2.09905 2.09308 2.09062 2.12250 2.14508 2.01540 1.94964 1.87257 1.93246 1.90684 1.93282 1.86645 2.09513 2.09273 2.09532 2.09772 2.08798 2.09749 2.09014 2.09587 2.09717 1.93913 1.93028 1.91709 1.89300 1.88392 1.89931 -3.00790 0.05663 1.53244 -0.57923 -2.60033 -1.52907 2.64244 0.62135 -1.35070 2.84411 0.75855 1.70702 -0.38136 -2.46692 -1.85272 0.24007 2.34997 1.25455 -2.93585 -0.82595 -0.00537 -3.12539 -3.11142 0.05174 -1.41290 1.72851 0.65465 -2.48712 2.75232 -0.38945 -3.13610 0.01035 0.00567 -3.13106 3.13733 -0.03586 -0.00444 3.10555 -0.00139 3.13627 3.13531 -0.01021 -0.00106 3.13927 -3.11110 0.02923 0.73907 -1.35028 2.90203 -2.42439 1.76944 -0.26144 1.14203 -3.03791 -0.94117 -3.07210 -0.96886 1.12788 -1.02072 1.08253 -3.10392 -0.00414 3.13697 3.14139 -0.00068 0.00537 -3.13575 -3.13495 0.00712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.006711 0.002031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.640536e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 16 11 5 5 6 7 7 11 21 8 17 18 19 20 9 10 13 22 14 23 12 16 24 25 15 26 15 27 28 29 30 31 1.2698 1.294 1.3802 1.4877 1.4859 1.4592 1.3909 1.0217 1.5274 1.1041 1.1033 1.101 1.1036 1.4187 1.4163 1.4119 1.0968 1.4139 1.0958 1.5309 1.5447 1.1082 1.1066 1.4156 1.0958 1.4137 1.0956 1.0959 1.1044 1.1042 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 11 2 3 3 3 8 8 17 3 3 3 4 4 19 6 6 9 8 8 13 8 8 14 1 1 4 11 11 11 16 16 24 9 9 15 10 10 15 13 13 14 12 12 12 29 29 30 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 7 7 11 21 21 3 8 17 18 17 18 18 4 19 20 19 20 20 9 10 10 13 22 22 14 23 23 4 12 12 16 24 25 24 25 25 15 26 26 15 27 27 14 28 28 29 30 31 30 31 31 115.4585 120.45 123.9313 121.8508 117.2739 120.8445 113.853 113.7178 105.7096 107.5374 110.1762 110.9084 108.5393 114.15 108.0582 106.4904 107.6014 109.4167 111.1601 119.6224 121.0445 119.333 120.4091 119.5036 120.0867 120.2674 119.9208 119.7872 121.6099 122.9018 115.4759 111.7065 107.2851 110.7219 109.2536 110.7459 106.941 120.043 119.9038 120.0528 120.19 119.6333 120.1767 119.7562 120.0854 120.1584 111.1072 110.6002 109.836 108.4606 107.9404 108.8214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 21 21 21 7 7 21 21 3 3 17 17 18 18 6 6 10 10 6 6 9 9 8 8 22 22 8 8 23 23 1 1 1 4 4 4 11 11 11 24 24 24 25 25 25 9 9 26 26 10 10 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 2 2 8 17 18 8 17 18 4 19 20 4 19 20 3 19 20 3 19 20 1 12 1 12 9 10 9 10 9 10 13 22 13 22 14 23 14 23 15 26 15 26 15 27 15 27 16 24 25 16 24 25 29 30 31 29 30 31 29 30 31 14 28 14 28 13 28 13 -172.3289 3.2479 87.7866 -33.2053 -149.0083 -87.6172 151.3908 35.5879 -77.4698 162.8766 43.3727 97.7159 -21.9377 -141.4416 -106.0796 13.8306 134.7189 71.9174 -168.1723 -47.2841 -0.3265 -179.082 -178.2529 2.9916 -80.8129 99.1788 37.645 -142.3633 157.8435 -22.1647 -179.683 0.5939 0.3251 -179.398 179.7542 -2.0564 -0.254 177.9354 -0.082 179.6933 179.6395 -0.5853 -0.0597 179.8636 -178.2516 1.6717 42.3538 -77.354 166.2869 -138.9086 101.3836 -14.9755 65.4812 -174.0077 -53.876 -175.9774 -55.4663 64.6654 -58.4383 62.0728 -177.7955 -0.2338 179.7382 179.9913 -0.0367 0.3046 -179.6673 -179.6182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:16,12,15,13,14,9,10,6,7,8,11,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:31O1O1NNN2CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s3s4;s6;s8;s8;s1s4;s11;s9;s10;s13s14;s12;s6;s6;s7;s7;s4;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717694 0.000000 4.239709 2.106010 0.000000 2.321454 4.073776 2.398744 0.000000 5.142910 1.236999 1.317457 3.580869 0.000000 4.546700 3.348168 1.469568 2.865463 2.301896 0.000000 2.881910 2.895572 1.472388 1.452752 2.334474 2.416192 0.000000 5.860766 3.865302 2.464839 3.924680 3.069617 1.505643 3.690393 0.000000 7.039093 4.079499 3.287219 5.169556 3.360635 2.500061 4.673709 1.387823 0.000000 6.121425 4.746727 3.287531 4.064408 4.147545 2.500217 4.285523 1.387846 2.415920 0.000000 1.228058 5.315005 3.676369 1.386921 4.782688 3.948357 2.490001 5.081996 6.356517 5.142957 0.000000 2.419928 6.449464 4.742377 2.402916 5.970461 4.822729 3.791889 5.663004 7.029415 5.351121 1.516964 0.000000 8.256653 5.103736 4.514987 6.272175 4.589666 3.781923 5.916422 2.403804 1.394891 2.789766 7.472806 7.970550 0.000000 7.489689 5.651360 4.515247 5.397717 5.193633 3.782040 5.614848 2.403809 2.789707 1.394938 6.472056 6.538439 2.415992 0.000000 8.452470 5.804711 5.017457 6.367473 5.376223 4.281213 6.312235 2.775571 2.415851 2.416006 7.522157 7.758744 1.394745 1.394908 0.000000 2.800078 7.788905 6.096472 3.748960 7.272568 6.115289 5.009299 7.032726 8.387819 6.739662 2.524627 1.517712 9.353378 7.909035 9.142399 0.000000 4.850763 3.695898 2.139538 3.602588 2.485569 1.101308 2.922371 2.151198 2.662937 3.342716 4.499754 5.506419 4.025825 4.504440 4.775516 6.658633 0.000000 3.927329 4.222139 2.145940 2.425168 3.227502 1.098448 2.502426 2.099784 3.308204 2.586761 3.260755 3.971929 4.456943 3.951128 4.711379 5.196047 1.726606 0.000000 2.585128 3.473798 2.142144 2.094545 2.702334 2.696313 1.097885 4.159810 5.045226 4.916340 2.635183 4.090379 6.379828 6.278430 6.905286 5.076839 2.801090 2.694677 0.000000 3.187013 2.710930 2.129291 2.044188 2.608822 3.380574 1.097155 4.522801 5.411207 5.072669 2.918620 4.199106 6.602707 6.328270 6.998381 5.358156 3.879309 3.570053 1.774908 0.000000 3.208000 4.186420 2.544488 1.015649 3.807732 2.916710 2.125704 3.603861 4.909006 3.442879 2.084712 2.504034 5.848256 4.685842 5.755930 4.003715 3.862624 2.496527 2.966347 2.626970 0.000000 7.169962 3.871581 3.373492 5.490325 3.079460 2.719280 4.734989 2.160949 1.086302 3.405218 6.649559 7.510027 2.146434 3.875938 3.395253 8.821567 2.494822 3.663531 4.936560 5.427283 5.410746 0.000000 5.462176 5.044299 3.369767 3.450783 4.470916 2.717943 4.022587 2.160172 3.404811 1.086542 4.392404 4.394217 3.876258 2.147756 3.396344 5.772462 3.675075 2.414845 4.695897 4.803561 2.720465 4.310500 0.000000 3.105664 6.425105 4.933836 2.653057 6.143184 5.226812 4.043178 5.928002 7.289213 5.491723 2.133940 1.095878 8.144489 6.584740 7.838693 2.149586 6.043181 4.509018 4.566468 4.236341 2.484256 7.831931 4.507685 0.000000 3.120558 6.568601 4.687840 2.632419 5.981074 4.468544 4.026673 5.116000 6.496549 4.656775 2.134715 1.095964 7.342265 5.778307 7.035630 2.149184 5.176949 3.512985 4.350127 4.642049 2.487837 7.071373 3.658729 1.773476 0.000000 9.183407 5.624389 5.322257 7.241316 5.175210 4.652679 6.759771 3.389340 2.154202 3.875858 8.455576 9.018038 1.086093 3.400194 2.153977 10.395677 4.730271 5.403822 7.165881 7.400371 6.864046 2.469064 4.962347 9.199335 8.406098 0.000000 7.928026 6.488273 5.322155 5.855099 6.106155 4.652824 6.285210 3.389328 3.875789 2.154201 6.831809 6.660874 3.400195 1.086083 2.154173 7.982833 5.444165 4.651763 7.004561 6.960205 5.033024 4.962015 2.470832 6.615269 5.845248 4.297090 0.000000 9.494924 6.725165 6.069823 7.387600 6.381318 5.367287 7.368885 3.861644 3.400078 3.400202 8.532969 8.683230 2.153974 2.154078 1.086073 10.056328 5.840589 5.775061 7.985258 8.020738 6.723593 4.290159 4.291477 8.713878 7.925993 2.480765 2.480946 0.000000 2.776962 8.059043 6.259977 4.064968 7.398856 6.098914 5.189908 7.090604 8.402507 6.909094 2.790288 2.166898 9.416758 8.112238 9.288566 1.095006 6.482843 5.122718 5.046115 5.675807 4.456453 8.768623 6.007296 3.067870 2.505182 10.431711 8.255546 10.225355 0.000000 3.882553 8.601204 6.885133 4.553588 8.113764 6.832889 5.905076 7.589909 8.967624 7.114572 3.470725 2.158301 9.822884 8.166230 9.466937 1.094236 7.442426 5.876018 6.064396 6.258291 4.610355 9.497063 6.083802 2.485203 2.482694 10.888342 8.096445 10.312332 1.773585 0.000000 2.764883 7.945576 6.448374 4.080623 7.533161 6.675405 5.205824 7.697128 9.029626 7.496470 2.792635 2.167079 10.054517 8.703792 9.909751 1.094989 7.194656 5.851223 5.237182 5.353121 4.455625 9.393536 6.557901 2.503870 3.067706 11.080722 8.815670 10.846234 1.769793 1.773433 0.000000 0.8143858 0.2654100 0.2130571 -10.00904 -9.99036 -9.94328 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.13246 0.85924 0.97264 0.83967 1.16397 1.20288 1.03736 0.34828 0.35270 0.31946 1.13269 0.85889 0.99228 0.91074 1.01028 1.24916 1.05387 0.36529 0.38438 0.23434 1.15939 0.83061 0.85873 0.68615 0.93268 0.94475 1.16792 0.10887 0.03375 0.32851 1.15913 0.83115 0.82404 0.69575 1.01563 0.99648 1.11654 0.18622 0.19251 0.36505 1.16023 0.82971 0.95045 0.85277 0.86898 0.84318 1.05701 0.19284 0.08213 0.11344 1.17420 0.81407 0.72699 0.72704 0.92469 0.89047 0.87217 0.13723 0.18239 0.15916 1.17428 0.81424 0.74218 0.62698 0.76321 0.86054 1.00970 0.05239 0.10215 0.21635 1.17433 0.81392 0.75839 0.33729 0.91257 0.88685 0.81783 -0.20818 -0.09941 0.07259 1.17435 0.81401 0.75463 0.53534 0.92554 0.90037 0.81216 0.02273 0.22640 0.23650 1.17435 0.81400 0.75323 0.52641 0.93806 0.88923 0.81126 0.19079 0.11194 0.20388 1.17452 0.81417 0.79348 0.21188 0.82782 0.89670 0.77693 0.05330 0.08022 0.12456 1.17420 0.81419 0.72648 0.62588 0.90629 0.87845 0.92184 0.14338 0.14296 0.19280 1.17438 0.81410 0.75731 0.50609 0.94582 0.88087 0.79693 0.13018 0.05158 0.17137 1.17438 0.81411 0.75702 0.50372 0.92241 0.89738 0.80543 -0.04029 0.18104 0.21809 1.17438 0.81414 0.75692 0.51496 0.93883 0.88342 0.80222 0.09455 0.07614 0.18165 1.17420 0.81438 0.72656 0.67170 0.87227 0.92536 0.93013 0.13435 0.20125 0.21314 0.51159 0.22526 0.51322 0.24410 0.51218 0.22437 0.51507 0.20959 0.49527 0.17592 0.51853 0.22267 0.52205 0.25847 0.51409 0.25055 0.51478 0.25751 0.52015 0.24398 0.52055 0.24697 0.51994 0.24247 0.51216 0.25633 0.51503 0.27229 0.51191 0.25352 -1.1285 -4.3826 -0.3711 4.5408 -99.2240 -99.2048 -96.3164 -1.6597 -8.5179 7.0609 -0.9756 -0.9564 1.9320 -1.6597 -8.5179 7.0609 -140.8558 -24.2097 2.0689 6.9105 -28.8625 -31.4631 -3.4187 1.3446 1.1917 -16.9114 -4909.8751 -1559.8633 -300.8162 -31.6970 -121.8724 118.0363 40.3498 1.6659 -8.6986 -1025.0020 -900.9389 -306.0046 23.4527 13.0871 9.2054 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 0 206.13659999999993 AuxInfo=1/0/N:16,12,15,13,14,9,10,6,7,8,11,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:31O1O1NNN2CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s3s4;s6;s8;s8;s1s4;s11;s9;s10;s13s14;s12;s6;s6;s7;s7;s4;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.196618 0.000000 3.735742 2.241337 0.000000 2.323471 3.072815 2.472146 0.000000 4.923058 1.293950 1.380178 3.200442 0.000000 3.960284 3.580759 1.487655 3.496470 2.425530 0.000000 2.830941 2.659199 1.485935 1.459209 2.488289 2.624687 0.000000 3.877935 4.326290 2.524709 3.757770 3.261691 1.527435 3.453383 0.000000 5.024163 4.507912 3.291181 4.546905 3.480760 2.547140 4.413373 1.418691 0.000000 3.248571 5.364217 3.465965 3.948418 4.445538 2.563279 3.915879 1.416342 2.446919 0.000000 1.269787 4.424317 3.459515 1.390940 4.392938 4.059201 2.491216 3.959018 4.861814 3.639514 0.000000 2.463280 5.256115 4.728952 2.471856 5.423550 5.361376 3.849827 4.987001 5.618453 4.564271 1.530869 0.000000 5.565264 5.649893 4.567854 5.356293 4.759426 3.849947 5.511458 2.456430 1.411931 2.827275 5.403661 5.857367 0.000000 4.034057 6.354091 4.695502 4.857718 5.504632 3.861018 5.121679 2.454400 2.824068 1.413950 4.335468 4.853315 2.447169 0.000000 5.149027 6.481398 5.149390 5.494921 5.638767 4.366071 5.813724 2.838730 2.449206 2.451134 5.177930 5.507462 1.415556 1.413673 0.000000 2.954604 6.381366 5.576141 3.693946 6.334734 5.856577 4.939763 5.111698 5.645492 4.363095 2.545343 1.544678 5.536438 4.218186 4.860806 0.000000 5.059726 3.751877 2.078870 4.415862 2.475886 1.104128 3.434291 2.171525 2.716690 3.391310 5.113624 6.382567 4.092615 4.569110 4.850882 6.886386 0.000000 3.712601 4.317212 2.102305 3.759362 3.275974 1.103344 2.745442 2.180205 3.437281 2.692444 4.123921 5.554384 4.614397 4.090505 4.876461 6.028817 1.791969 0.000000 2.362796 3.712597 2.105823 2.076812 3.357977 2.699130 1.101004 3.544462 4.748807 3.714695 2.543777 4.053873 5.805277 4.994977 5.911126 4.990805 3.600664 2.373590 0.000000 3.716225 2.416262 2.087302 2.101865 2.635950 3.405992 1.103574 4.422981 5.275243 4.998899 3.280823 4.495934 6.436363 6.212029 6.845771 5.759456 3.996609 3.515681 1.818594 0.000000 3.239368 2.704894 2.885620 1.021749 3.175023 4.077165 2.130657 4.278820 4.796022 4.627266 2.106182 2.622948 5.550211 5.404106 5.827047 3.939626 4.867956 4.529336 2.983455 2.426805 0.000000 5.741950 4.095406 3.277002 4.875482 3.051722 2.739406 4.593246 2.179077 1.096829 3.439466 5.454372 6.236825 2.179285 3.920874 3.443769 6.447613 2.536866 3.767369 5.086108 5.280186 4.981466 0.000000 2.606202 5.631347 3.581572 3.823803 4.782593 2.774253 3.699618 2.180652 3.441548 1.095837 3.340831 4.430092 3.922777 2.177061 3.441736 4.308978 3.719901 2.480911 3.209490 4.772857 4.672901 4.346417 0.000000 2.874769 5.876541 5.454758 3.043821 6.175247 6.180347 4.354007 5.954582 6.673294 5.489393 2.140051 1.108200 6.954293 5.825988 6.565086 2.177860 7.215141 6.255787 4.461560 4.829145 3.179958 7.269788 5.199940 0.000000 3.342963 4.817904 4.739581 2.547739 5.157077 5.536866 4.003012 5.163672 5.560363 4.991830 2.183352 1.106624 5.789546 5.243912 5.643106 2.195826 6.462755 5.921013 4.480022 4.525224 2.257017 6.038140 5.056776 1.779722 0.000000 6.572245 6.117699 5.346185 6.170057 5.296615 4.722629 6.363787 3.447666 2.176447 3.923044 6.300243 6.622169 1.095774 3.441083 2.181312 6.283459 4.802000 5.569326 6.760642 7.217043 6.224922 2.508092 5.018535 7.729954 6.416648 0.000000 4.126518 7.238077 5.535832 5.381478 6.450223 4.736784 5.751518 3.443771 3.919639 2.175195 4.598913 4.967693 3.442037 1.095589 2.180793 4.071795 5.512046 4.785047 5.486980 6.854166 5.986501 5.016431 2.500205 5.835260 5.514123 4.349447 0.000000 5.939488 7.439227 6.214315 6.383147 6.655287 5.461972 6.824866 3.934648 3.442343 3.444551 5.954430 6.066057 2.181788 2.180876 1.095926 5.197392 5.924588 5.952575 6.921692 7.857766 6.659384 4.349419 4.346817 7.100316 6.181156 2.513694 2.514985 0.000000 3.253044 6.158378 5.287766 3.805235 5.967919 5.402667 4.947864 4.439088 4.790895 3.721095 2.856801 2.198751 4.525555 3.369132 3.832789 1.104432 6.366641 5.702584 5.074408 5.859376 4.021252 5.630780 3.917808 3.103678 2.542781 5.232264 3.333689 4.135086 0.000000 3.988059 7.156030 6.565428 4.570076 7.222564 6.909081 5.902776 6.122012 6.527568 5.389616 3.501803 2.192185 6.283179 5.087994 5.579479 1.104244 7.917862 7.121687 6.013127 6.645334 4.650023 7.302397 5.383050 2.494112 2.558110 6.917863 4.862866 5.748014 1.792061 0.000000 2.661784 6.951401 5.846117 4.081342 6.788646 5.960647 5.145425 5.248733 5.975895 4.272236 2.745088 2.181499 5.890375 4.149053 5.045501 1.103004 7.031560 5.939971 4.955173 6.013080 4.551216 6.865371 3.992931 2.541759 3.103850 6.737778 3.779623 5.384694 1.785178 1.794955 0.000000 0.5293297 0.4950829 0.3133394 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7447 LenP2D= 24703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.10D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.446088697394 -740.861641730314 0.584446967080 -740.654575818644 0.207065911670 -741.666176441449 -1.011600622805 -741.697951298848 -0.031774857399 -741.777469121354 -0.079517822506 -741.796131462706 -0.018662341352 -741.796868821323 -0.000737358617 -741.797154177180 -0.000285355858 -741.797163546478 -0.000009369298 -741.797166927574 -0.000003381096 -741.797169057782 -0.000002130208 -741.797137696833 0.000031360949 -741.797137861818 -0.000000164985 -741.797137835139 0.000000026680 -741.797137961968 -0.000000126829 -741.797138011597 -0.000000049629 -741.797138014150 -0.000000002553 -741.797138014361 -0.000000000211 -741.797138014368 -0.000000000006 -741.797138014371 -0.000000000003 -741.797138014 21 7.395537839199e+02 -3.846788596540e+03 1.307172444257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.43999788e-01 -1.72426243e+00 -1.46006315e-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 8 8 7 7 7 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 0.023672345 0.035038132 0.029699386 0.004587886 0.051621091 -0.045642987 0.054645118 -0.090408813 0.019537595 -0.001725015 0.000081441 0.008902188 -0.064706874 0.045089970 0.031931507 -0.006309018 -0.015233184 0.022602876 0.023855868 0.000917363 -0.028156303 0.018160897 0.014984618 0.008695680 -0.013107755 0.006893840 0.004211034 0.001544961 -0.010960852 -0.007428227 -0.024564254 -0.030056342 -0.026146798 0.002793461 -0.003899525 -0.000791706 -0.011064850 0.005025488 0.002946574 0.001347072 -0.011129759 -0.007025506 -0.010886203 -0.006154721 -0.003971931 0.005364860 -0.002113418 0.001533937 -0.003029985 0.009162707 0.001757353 0.009700375 0.003312980 -0.006684113 0.002530865 -0.000803853 0.007684591 -0.007234928 0.012053090 -0.001253800 -0.001974556 -0.001027029 -0.005329626 0.002272911 0.005736411 0.002853171 0.007169083 -0.001945519 -0.000402202 -0.002096654 -0.001747698 -0.007930239 -0.006318026 -0.005605794 -0.000152210 -0.005939106 0.002407545 0.001373511 0.000030988 -0.005842380 -0.003335647 -0.005487271 -0.003158167 -0.001952010 0.001115975 0.000722015 0.005150525 0.001751007 -0.006456412 -0.002276885 0.003900824 0.003496778 -0.000399736 0.090408813 0.018914629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -741.873632477563 -741.873712124188 -0.000079646625 -741.873684518060 0.000027606128 -741.873712606470 -0.000028088410 -741.873535840301 0.000176766169 -741.873535387810 0.000000452492 -741.873536226136 -0.000000838326 -741.873536573479 -0.000000347344 -741.873536860423 -0.000000286943 -741.873536865032 -0.000000004610 -741.873536865959 -0.000000000927 -741.873536866021 -0.000000000062 -741.873536866021 0.000000000000 -741.873536866 13 7.383324637765e+02 -3.926604984341e+03 1.348254563703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 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 -18.781134 -18.741309 -14.114542 -14.074622 -14.038531 -10.009232 -9.984570 -9.956663 -9.922729 -9.915813 -9.912017 -9.911591 -9.910590 -9.910110 -9.908296 -9.889185 -1.044156 -0.955120 -0.891381 -0.847055 -0.782549 -0.718403 -0.711462 -0.682522 -0.677924 -0.649564 -0.592262 -0.553175 -0.550529 -0.542182 -0.528367 -0.482872 -0.472407 -0.457822 -0.444266 -0.439302 -0.419258 -0.415076 -0.412029 -0.393705 -0.382205 -0.377505 -0.370410 -0.362577 -0.358104 -0.352581 -0.330579 -0.329370 -0.323224 -0.318930 -0.312440 -0.303867 -0.301176 -0.248618 -0.233933 -0.229529 -0.227839 -0.212720 -0.191849 -0.101014 -0.046873 -0.042385 -0.033413 0.052795 0.072978 0.078787 0.089122 0.095389 0.101134 0.104690 0.110369 0.113251 0.127635 0.129660 0.136325 0.142378 0.148578 0.161330 0.163263 0.167314 0.170672 0.173772 0.182660 0.184631 0.192150 0.196474 0.204679 0.219495 0.223406 0.234928 0.252059 0.257019 0.264559 0.274154 0.278906 0.291516 0.300580 0.310141 0.314154 0.327681 0.338623 0.338704 0.349704 0.351888 0.357965 0.370193 0.372221 0.383883 0.386029 0.390779 0.402214 0.415587 0.417252 0.435896 0.441732 0.450140 0.451471 0.459731 0.469348 0.487172 0.498189 0.502983 0.531945 0.562706 0.567132 0.583968 0.607010 0.613834 0.621187 0.627387 0.653462 0.656137 0.667517 0.678194 0.698364 0.707559 0.728508 0.742119 0.777783 0.806750 0.836750 0.853064 0.868083 0.881267 0.906335 0.911647 0.928613 0.936499 0.945893 0.962030 0.982784 0.991374 1.006153 1.024320 1.051884 1.074111 1.083802 1.100208 1.107531 1.109650 1.131124 1.141951 1.175828 1.180311 1.214675 1.247115 1.279722 1.331659 1.352907 1.381698 1.491926 1.510798 1.671681 1.725654 22.295037 22.398353 22.504181 22.530460 22.551112 22.572048 22.609561 22.638274 22.653412 22.671829 22.772930 31.289977 31.437061 31.482138 41.487097 41.569655 29.117423 29.117496 22.049490 22.045231 22.045151 15.958415 15.958687 15.956937 15.955664 15.956964 15.956174 15.955909 15.954944 15.955897 15.954695 15.957684 2.412732 2.431948 2.201317 2.169855 1.516629 1.500077 1.681280 1.713596 1.646257 1.733097 1.577698 1.579408 1.510232 1.571885 1.551886 1.394028 1.073427 1.999508 1.369569 1.451225 1.280840 1.297649 1.195417 1.492777 1.397640 1.221190 1.502871 1.350488 1.788712 1.482722 1.535501 1.293260 1.444599 1.348021 1.553915 1.273560 1.363943 1.937467 1.885093 1.398611 1.329544 2.322455 2.487546 2.469875 1.501647 1.387190 2.099587 1.274775 1.815335 1.355644 1.599225 1.549975 1.250880 1.397955 1.795777 1.387749 1.137680 1.439698 1.146805 1.255074 1.373150 1.186247 1.332325 1.352232 1.420978 1.625219 1.642667 1.782560 1.237332 1.336222 1.684524 1.424362 1.317540 1.258015 1.315236 1.400455 1.290925 1.537065 1.678457 1.689037 1.495514 1.472687 1.836042 2.014163 1.852833 1.966966 2.034753 1.944227 2.030203 1.582073 1.795363 2.078425 1.732099 2.402599 2.039297 1.828420 1.982606 2.237475 2.281413 1.909631 2.050687 2.196182 2.094997 2.286172 2.467155 2.249928 2.009267 2.318198 2.033937 2.177587 2.120967 2.666324 2.628338 2.409841 2.032681 2.213094 1.952029 2.308435 2.395043 2.577495 2.432283 2.440748 2.654240 2.666053 2.671553 2.670218 2.700538 2.901017 2.946707 2.494382 3.022202 2.829218 2.815129 2.986593 2.847370 2.908765 2.981172 2.954737 2.852151 2.756883 2.635840 2.642816 2.656590 2.828783 2.850781 2.673082 2.688282 2.578012 3.033025 2.746710 2.814902 3.010377 2.966911 3.687903 3.424520 3.212183 4.784892 5.190470 57.409316 57.406852 57.399580 57.406846 57.406263 57.402488 57.400266 57.378182 57.385966 57.396121 57.381932 80.094367 80.059411 80.071559 105.847232 105.844137 7.383324637765D+02 PT8735.700S 2017-07-31T06:31:12.000+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 O O N N N 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 -0.228668 -0.191930 -0.051348 -0.382507 0.049258 -0.608420 -0.362029 0.533834 -0.402038 -0.413135 0.246425 -0.526463 -0.228632 -0.233285 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.13250 0.85920 0.96951 0.86749 1.08256 1.24059 1.05823 0.40757 0.44146 0.24108 1.13271 0.85895 0.98557 0.93245 1.20448 1.08221 1.01588 0.36142 0.39182 0.32082 1.15947 0.83077 0.85491 0.66363 0.94457 1.04378 1.00939 0.08152 0.26876 0.17831 1.15917 0.83113 0.82735 0.70051 1.14052 0.99053 0.98088 0.43580 0.11195 0.16641 1.16049 0.82962 0.96103 0.84654 1.08944 0.78959 0.80754 0.19397 0.17139 0.08532 1.17429 0.81413 0.73152 0.73384 0.89530 0.89469 0.86071 0.19207 0.11367 0.15695 1.17429 0.81431 0.73737 0.65099 0.77342 0.93321 0.92264 0.05967 0.16690 0.18440 1.17440 0.81404 0.75697 0.37414 0.85801 0.88961 0.83594 -0.03960 -0.17872 0.03235 1.17440 0.81406 0.75356 0.55771 0.84881 0.93708 0.82406 0.15038 0.15014 0.16088 1.17441 0.81403 0.75598 0.55209 0.86597 0.91148 0.83103 0.18993 0.02388 0.24423 1.17460 0.81413 0.79630 0.23386 0.73907 0.83687 0.88614 0.13050 0.02945 0.03170 1.17426 0.81424 0.72602 0.64597 0.92174 0.87685 0.87955 0.20167 0.10616 0.14899 1.17442 0.81415 0.75581 0.52256 0.86098 0.91109 0.83169 0.18790 -0.03818 0.20551 1.17442 0.81415 0.75605 0.52537 0.85072 0.93306 0.82087 0.10616 0.12110 0.13979 1.17443 0.81417 0.75611 0.53406 0.84623 0.93250 0.82135 0.10262 0.10986 0.15095 1.17424 0.81441 0.72519 0.68829 0.92393 0.84609 0.93644 0.21741 0.12320 0.21354 0.50862 0.24677 0.51192 0.25964 0.50519 0.23775 0.50682 0.21675 0.48947 0.18320 0.51415 0.23593 0.51212 0.22261 0.50765 0.25404 0.51342 0.27614 0.51576 0.25608 0.51551 0.25202 0.51577 0.25307 0.50978 0.26071 0.51097 0.27522 0.50733 0.24842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N 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 -0.300197 -0.286316 -0.035118 -0.344253 0.065078 -0.567166 -0.417201 0.482845 -0.371086 -0.363023 0.327359 -0.495450 -0.225949 -0.241685 -0.242280 -0.662758 0.244616 0.228439 0.257061 0.276430 0.327335 0.249929 0.265271 0.238316 0.210446 0.228155 0.232469 0.231167 0.229510 0.213811 0.244244 0.00000 1.73620879e-01 -6.23568096e-01 -2.72942444e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4413 -1.5850 -0.0694 1.6467 -91.5306 -99.0914 -93.8127 4.6364 -5.1352 11.5671 3.2809 -4.2798 0.9989 4.6364 -5.1352 11.5671 -58.0403 -32.0236 -19.7683 -14.1170 15.5477 -43.9914 -13.7417 9.0419 18.7706 -1.0489 -2171.8843 -2198.2504 -631.6083 -30.6434 145.5059 19.0177 87.3118 155.0897 23.5613 -692.4588 -479.4944 -491.4578 51.8152 60.0260 -15.0750 0 -741.8735369 8.755E-9 1.518E-5 2.4392945,-3.1819451,0.7426506,3.4470808,-3.8178601,8.5998671 C01 [X(C11H15N3O2)] 0.1736209 -0.6235681 -0.0272942 @ -0.000004759 0.000008298 -0.000001230 -0.000018107 -0.000010027 0.000013314 -0.000071225 0.000010394 0.000017815 -0.000039958 0.000025632 0.000018085 0.000020820 0.000004831 -0.000014351 0.000034748 0.000024629 -0.000034020 0.000058956 -0.000027696 -0.000033416 -0.000007985 -0.000018207 -0.000003095 0.000001654 0.000004935 0.000005885 -0.000005534 0.000005860 -0.000001315 0.000023933 -0.000022499 0.000001389 -0.000005034 0.000017242 0.000005884 -0.000000960 -0.000009090 -0.000006987 0.000004443 -0.000002058 0.000001727 -0.000001478 -0.000000692 -0.000002047 0.000005119 -0.000008920 0.000018418 -0.000010590 -0.000004145 -0.000004348 -0.000008946 0.000001912 0.000010914 -0.000008917 0.000003727 0.000007103 -0.000005771 0.000006511 0.000006291 0.000009080 -0.000001676 -0.000002276 -0.000000956 -0.000003734 -0.000005361 0.000002839 -0.000000629 -0.000000534 0.000007353 0.000000913 0.000003479 0.000006908 -0.000002950 -0.000001330 0.000001934 -0.000004901 -0.000004891 0.000001345 -0.000000355 0.000003490 0.000001914 -0.000003731 -0.000000610 0.000002959 0.000003109 0.000007557 0.000003693 0.000003624 -0.000003356 0.000002525 -0.000000306 -0.000002182 206.13659999999993 AuxInfo=1/0/N:16,12,15,13,14,9,10,6,7,8,11,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:31O1O1NNN2CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s3s4;s6;s8;s8;s1s4;s11;s9;s10;s13s14;s12;s6;s6;s7;s7;s4;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149033 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:16,12,15,13,14,9,10,6,7,8,11,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:31O1O1NNN2CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s3s4;s6;s8;s8;s1s4;s11;s9;s10;s13s14;s12;s6;s6;s7;s7;s4;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5200.inp" -scrdir="/scratch/" chk=000149033-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 000149033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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| 0.000203 0.000052 0.081518 0.030833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544601e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.1444150522 190 444 190 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:16,12,15,13,14,9,10,6,7,8,11,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:31O1O1NNN2CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s3s4;s6;s8;s8;s1s4;s11;s9;s10;s13s14;s12;s6;s6;s7;s7;s4;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.196619 0.000000 3.735743 2.241337 0.000000 2.323471 3.072815 2.472145 0.000000 4.923057 1.293951 1.380177 3.200441 0.000000 3.960285 3.580760 1.487655 3.496470 2.425530 0.000000 2.830941 2.659199 1.485935 1.459210 2.488289 2.624687 0.000000 3.877935 4.326291 2.524709 3.757769 3.261691 1.527435 3.453383 0.000000 5.024164 4.507912 3.291180 4.546904 3.480760 2.547140 4.413373 1.418691 0.000000 3.248572 5.364217 3.465965 3.948418 4.445538 2.563279 3.915880 1.416341 2.446918 0.000000 1.269786 4.424318 3.459515 1.390940 4.392938 4.059201 2.491217 3.959018 4.861814 3.639514 0.000000 2.463280 5.256116 4.728952 2.471856 5.423549 5.361377 3.849828 4.987001 5.618453 4.564272 1.530869 0.000000 5.565264 5.649893 4.567854 5.356292 4.759426 3.849948 5.511458 2.456430 1.411931 2.827274 5.403660 5.857367 0.000000 4.034057 6.354091 4.695501 4.857717 5.504632 3.861018 5.121680 2.454400 2.824068 1.413950 4.335468 4.853315 2.447169 0.000000 5.149027 6.481398 5.149390 5.494921 5.638767 4.366072 5.813725 2.838730 2.449206 2.451134 5.177930 5.507462 1.415555 1.413673 0.000000 2.954604 6.381366 5.576141 3.693946 6.334734 5.856578 4.939764 5.111698 5.645492 4.363096 2.545343 1.544678 5.536437 4.218186 4.860807 0.000000 5.059727 3.751877 2.078870 4.415862 2.475886 1.104129 3.434291 2.171526 2.716690 3.391310 5.113625 6.382568 4.092615 4.569111 4.850882 6.886387 0.000000 3.712602 4.317213 2.102305 3.759362 3.275973 1.103343 2.745442 2.180205 3.437281 2.692444 4.123921 5.554385 4.614397 4.090505 4.876461 6.028817 1.791969 0.000000 2.362796 3.712598 2.105823 2.076812 3.357977 2.699130 1.101004 3.544462 4.748807 3.714695 2.543777 4.053874 5.805277 4.994977 5.911126 4.990805 3.600664 2.373590 0.000000 3.716225 2.416263 2.087301 2.101866 2.635949 3.405992 1.103573 4.422981 5.275243 4.998899 3.280823 4.495935 6.436362 6.212028 6.845771 5.759456 3.996608 3.515680 1.818594 0.000000 3.239368 2.704894 2.885620 1.021750 3.175022 4.077165 2.130658 4.278820 4.796022 4.627266 2.106183 2.622949 5.550211 5.404106 5.827047 3.939627 4.867956 4.529337 2.983455 2.426806 0.000000 5.741951 4.095406 3.277002 4.875482 3.051722 2.739407 4.593247 2.179077 1.096830 3.439466 5.454373 6.236825 2.179286 3.920875 3.443769 6.447614 2.536865 3.767369 5.086109 5.280186 4.981466 0.000000 2.606203 5.631347 3.581572 3.823802 4.782592 2.774253 3.699619 2.180653 3.441548 1.095838 3.340830 4.430093 3.922777 2.177061 3.441737 4.308979 3.719901 2.480911 3.209490 4.772857 4.672902 4.346418 0.000000 2.874768 5.876541 5.454758 3.043821 6.175246 6.180346 4.354007 5.954582 6.673294 5.489393 2.140050 1.108199 6.954292 5.825987 6.565086 2.177860 7.215140 6.255787 4.461560 4.829145 3.179958 7.269788 5.199939 0.000000 3.342962 4.817905 4.739581 2.547739 5.157077 5.536866 4.003013 5.163672 5.560363 4.991830 2.183352 1.106624 5.789545 5.243912 5.643106 2.195827 6.462756 5.921013 4.480022 4.525225 2.257017 6.038141 5.056776 1.779722 0.000000 6.572245 6.117699 5.346185 6.170056 5.296615 4.722629 6.363787 3.447665 2.176447 3.923043 6.300243 6.622169 1.095773 3.441083 2.181312 6.283459 4.802000 5.569326 6.760642 7.217043 6.224922 2.508092 5.018535 7.729953 6.416648 0.000000 4.126518 7.238078 5.535832 5.381477 6.450223 4.736784 5.751519 3.443771 3.919639 2.175195 4.598913 4.967694 3.442037 1.095589 2.180793 4.071795 5.512047 4.785047 5.486980 6.854166 5.986502 5.016431 2.500205 5.835260 5.514122 4.349447 0.000000 5.939488 7.439227 6.214315 6.383147 6.655287 5.461973 6.824866 3.934648 3.442344 3.444551 5.954430 6.066057 2.181788 2.180876 1.095926 5.197392 5.924589 5.952575 6.921692 7.857766 6.659384 4.349419 4.346817 7.100315 6.181156 2.513694 2.514985 0.000000 3.253044 6.158378 5.287766 3.805235 5.967919 5.402667 4.947865 4.439088 4.790895 3.721095 2.856801 2.198751 4.525555 3.369131 3.832789 1.104433 6.366641 5.702584 5.074408 5.859376 4.021253 5.630780 3.917809 3.103678 2.542781 5.232263 3.333690 4.135086 0.000000 3.988058 7.156031 6.565428 4.570076 7.222564 6.909081 5.902777 6.122013 6.527568 5.389617 3.501803 2.192185 6.283178 5.087994 5.579479 1.104244 7.917863 7.121688 6.013127 6.645334 4.650024 7.302398 5.383051 2.494112 2.558110 6.917863 4.862866 5.748014 1.792061 0.000000 2.661783 6.951401 5.846116 4.081342 6.788646 5.960647 5.145425 5.248732 5.975894 4.272236 2.745088 2.181499 5.890374 4.149052 5.045501 1.103004 7.031560 5.939971 4.955172 6.013080 4.551217 6.865371 3.992931 2.541759 3.103850 6.737777 3.779622 5.384694 1.785179 1.794955 0.000000 C11H15N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:16,12,15,13,14,9,10,6,7,8,11,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:31O1O1NNN2CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s3s4;s6;s8;s8;s1s4;s11;s9;s10;s13s14;s12;s6;s6;s7;s7;s4;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5293296 0.4950829 0.3133394 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= 8001 NPrTT= 40851 LenC2= 7447 LenP2D= 24703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.10D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.520446884115 -740.870063387150 0.650383496965 -741.145076430452 -0.275013043302 -739.695109635405 1.449966795047 -741.776191396901 -2.081081761497 -741.788351498670 -0.012160101769 -741.868976855413 -0.080625356743 -741.872220319534 -0.003243464122 -741.873182172641 -0.000961853107 -741.873309324589 -0.000127151948 -741.873316947457 -0.000007622868 -741.873542722252 -0.000225774794 -741.873537861224 0.000004861028 -741.873543810903 -0.000005949679 -741.873543715647 0.000000095256 -741.873543983487 -0.000000267839 -741.873544027200 -0.000000043713 -741.873544031708 -0.000000004508 -741.873544031845 -0.000000000137 -741.873544031883 -0.000000000038 -741.873544031871 0.000000000012 -741.873544032 21 7.383323091535e+02 -3.926604487045e+03 1.348254218808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122597. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 2.43D+02 6.02D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.24D+02 2.59D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 4.39D-01 6.50D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.52D-04 1.05D-03. 62 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 3.18D-08 1.62D-05. 3 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 2.26D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 8.42D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.393 18.405 158.612 -6.962 13.436 123.513 232.334 49.605 289.110 -0.632 66.706 281.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.200S 2017-07-31T06:39:08.000+02:00 -18.78115 -18.74128 -14.11456 -14.07465 -14.03855 -10.00922 -9.98458 -9.95667 -9.92274 -9.91580 -9.91203 -9.91160 -9.91060 -9.91012 -9.90830 -9.88917 -1.04417 -0.95511 -0.89139 -0.84706 -0.78256 -0.71840 -0.71147 -0.68253 -0.67793 -0.64957 -0.59226 -0.55318 -0.55053 -0.54219 -0.52837 -0.48288 -0.47242 -0.45783 -0.44427 -0.43930 -0.41926 -0.41508 -0.41202 -0.39371 -0.38221 -0.37751 -0.37041 -0.36258 -0.35810 -0.35258 -0.33058 -0.32937 -0.32322 -0.31892 -0.31244 -0.30386 -0.30118 -0.24863 -0.23393 -0.22953 -0.22785 -0.21271 -0.19186 -0.10103 -0.04688 -0.04239 -0.03340 0.05279 0.07297 0.07877 0.08912 0.09539 0.10113 0.10468 0.11038 0.11326 0.12762 0.12968 0.13632 0.14238 0.14857 0.16134 0.16324 0.16733 0.17068 0.17377 0.18265 0.18463 0.19216 0.19649 0.20469 0.21950 0.22338 0.23493 0.25203 0.25701 0.26455 0.27415 0.27889 0.29152 0.30062 0.31016 0.31415 0.32766 0.33860 0.33868 0.34968 0.35187 0.35797 0.37018 0.37223 0.38387 0.38604 0.39078 0.40220 0.41561 0.41727 0.43589 0.44171 0.45016 0.45147 0.45973 0.46935 0.48718 0.49819 0.50299 0.53196 0.56269 0.56714 0.58397 0.60703 0.61385 0.62119 0.62739 0.65339 0.65610 0.66756 0.67816 0.69834 0.70749 0.72847 0.74210 0.77778 0.80674 0.83673 0.85309 0.86807 0.88128 0.90633 0.91162 0.92861 0.93648 0.94591 0.96203 0.98278 0.99140 1.00613 1.02431 1.05189 1.07413 1.08380 1.10021 1.10753 1.10964 1.13114 1.14196 1.17583 1.18030 1.21468 1.24710 1.27972 1.33170 1.35290 1.38173 1.49193 1.51080 1.67166 1.72571 22.29503 22.39837 22.50417 22.53045 22.55110 22.57206 22.60955 22.63828 22.65340 22.67182 22.77292 31.28996 31.43704 31.48212 41.48708 41.56968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N 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 -0.300403 -0.286310 -0.035142 -0.344350 0.065105 -0.567172 -0.416968 0.482774 -0.371189 -0.362959 0.327569 -0.495408 -0.225864 -0.241658 -0.242336 -0.662730 0.244602 0.228484 0.256946 0.276428 0.327361 0.249935 0.265275 0.238296 0.210420 0.228109 0.232468 0.231189 0.229494 0.213799 0.244235 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 O O N N N C C C C C C C C C C C -0.300403 -0.286310 -0.035142 -0.016989 0.065105 -0.094086 0.116406 0.482774 -0.121254 -0.097684 0.327569 -0.046692 0.002246 -0.009191 -0.011147 0.024798 0.00000 1.90805439e-01 6.18593591e-01 3.40281540e-03 1.38393053e+02 1.84051824e+01 1.58612212e+02 -6.96173453e+00 1.34358664e+01 1.23512565e+02 -11.4231 -5.7361 -0.0004 0.0006 0.0008 9.2863 17.5940 31.4127 40.9635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3685 31.3344 40.9040 49.2645 63.2945 77.5006 92.0884 169.5255 185.8256 221.1994 235.4091 269.0565 302.8872 325.1989 364.6892 390.8837 399.1893 403.0251 468.9132 507.6039 571.7164 597.7616 616.5006 651.4146 665.4761 683.3412 704.1162 764.7990 796.1535 810.3958 831.8751 840.1485 853.0082 905.8623 929.2652 975.7850 977.4594 990.5817 998.3424 1000.5074 1027.0450 1050.4940 1063.0857 1080.2076 1096.5083 1110.9362 1166.7822 1173.3809 1192.0881 1201.5912 1207.8879 1257.3788 1269.5795 1318.6774 1327.5526 1338.4886 1342.9656 1345.8175 1383.1987 1388.7960 1392.9598 1425.5337 1443.7398 1450.6114 1455.3020 1471.1480 1475.9593 1484.8058 1488.7835 1595.2441 1611.8264 1613.1010 2985.4442 2994.1972 3024.6779 3034.3475 3040.3026 3088.2564 3091.1488 3103.8562 3114.1101 3122.4393 3129.3790 3140.8320 3151.4401 3165.3869 3555.2764 4.4270 3.2820 3.2045 4.2179 6.5822 8.3785 3.2344 4.8399 2.2809 1.6507 3.8965 4.1890 6.0383 3.8768 3.8122 2.2074 2.5740 2.8099 3.8253 3.2263 4.5750 3.9269 6.2154 2.0222 1.6926 3.6025 1.6527 2.2133 1.3464 3.6424 2.9403 4.5560 1.2637 2.2115 1.5114 2.5185 1.4236 4.9792 1.4482 2.9362 2.2493 1.8665 2.1787 1.8622 1.8841 2.2698 2.7039 1.0560 1.1660 1.7874 2.7491 1.3491 1.7400 1.7602 1.5174 1.5727 1.8478 1.2927 2.8574 1.5878 1.2135 1.1250 2.1438 1.0962 1.1394 1.1112 1.6158 2.1584 1.0664 6.0274 6.1309 6.1188 1.0589 1.0361 1.0588 1.0601 1.1007 1.1050 1.1009 1.1006 1.1032 1.0857 1.0877 1.0921 1.0964 1.1015 1.0781 0.0007 0.0019 0.0032 0.0060 0.0155 0.0296 0.0162 0.0820 0.0464 0.0476 0.1272 0.1787 0.3264 0.2416 0.2987 0.1987 0.2417 0.2689 0.4956 0.4898 0.8811 0.8267 1.3918 0.5056 0.4416 0.9911 0.4827 0.7628 0.5028 1.4094 1.1988 1.8947 0.5418 1.0692 0.7689 1.4129 0.8013 2.8787 0.8504 1.7317 1.3979 1.2136 1.4507 1.2802 1.3347 1.6505 2.1688 0.8566 0.9763 1.5205 2.3632 1.2567 1.6524 1.8034 1.5757 1.6600 1.9635 1.3795 3.2211 1.8044 1.3873 1.3470 2.6328 1.3591 1.4217 1.4169 2.0740 2.8036 1.3926 9.0373 9.3845 9.3807 5.5608 5.4729 5.7072 5.7508 5.9946 6.2090 6.1979 6.2470 6.3033 6.2365 6.2757 6.3474 6.4156 6.5029 8.0292 0.8134 1.4406 0.9930 3.6570 4.4332 13.7824 4.2275 0.2534 1.4462 1.8875 3.3222 5.2490 2.2056 4.3399 2.7618 6.7852 3.8246 1.0754 9.2051 10.0373 5.7539 12.6919 1.0433 112.0420 36.0139 2.2880 82.2243 27.3951 5.8415 1.4653 10.3769 39.2836 2.1455 35.5369 5.9848 47.3981 0.3715 0.5791 4.5557 37.9896 2.6843 19.6864 67.3940 4.5027 11.9285 2.9200 44.5570 0.5784 2.6284 83.1761 7.2465 23.0929 46.1014 64.2047 5.5840 15.1492 22.0614 13.2650 1.5438 1.3699 17.1660 48.4050 7.1583 16.6177 19.1835 54.7743 138.8133 6.8277 34.0732 1.8386 64.0275 59.2679 22.9978 23.1925 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