Gaussian 09 GINC-KIMIK2025 CBGUSER 000049121 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12589999999994 0 1 AuxInfo=1/0/N:13,14,15,10,9,12,7,6,8,11,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:30OO1NNN2C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s6;s8;s9;s1s2s4;s5s10;s3;s4;s4;s7;s7;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13712.inp" -scrdir="/scratch/" chk=000049121.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049121 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 16 16 14 14 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 13 13 13 14 14 14 15 15 15 8 11 11 7 13 18 11 14 15 6 12 7 8 16 17 9 10 19 12 20 21 22 23 24 25 26 27 28 29 30 1.3987 1.398 1.2305 1.4631 1.4543 1.0199 1.3994 1.4559 1.4593 1.352 1.3519 1.4937 1.3642 1.0983 1.0972 1.3702 1.3904 1.085 1.3856 1.084 1.085 1.0945 1.0948 1.0949 1.094 1.0928 1.0939 1.0941 1.0939 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 13 11 11 14 6 5 5 7 3 3 3 6 6 16 1 1 6 8 8 10 9 9 12 1 1 2 5 5 10 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 18 18 14 15 15 12 7 8 8 6 16 17 16 17 17 6 9 9 10 19 19 12 20 20 2 4 4 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 114.1732 110.7051 109.3926 109.063 120.1672 123.8023 116.0303 116.3635 115.9275 122.5751 121.4974 112.3054 109.513 110.6248 108.2788 109.975 105.9142 120.4259 118.7068 120.8673 118.2423 121.5619 120.1958 117.9136 121.0011 121.0853 123.3383 112.4326 124.229 124.0381 115.1732 120.7887 109.4353 111.2553 111.6426 107.3937 107.8528 109.1112 108.7639 111.7122 108.7861 108.9615 109.5993 108.9963 108.5688 108.5905 112.607 109.4437 108.7817 108.8116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 13 13 13 18 18 18 7 7 7 18 18 18 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 12 12 6 6 5 5 5 8 8 8 5 5 7 7 1 1 6 6 8 8 19 19 9 9 20 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 11 11 7 7 7 7 7 7 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 9 2 4 6 16 17 6 16 17 22 23 24 22 23 24 1 2 1 2 25 26 27 25 26 27 28 29 30 28 29 30 7 8 10 21 3 16 17 3 16 17 1 9 1 9 10 19 10 19 12 20 12 20 5 21 5 21 -89.9958 90.0041 0.0013 -179.9978 -179.5686 60.0972 -56.2751 60.219 -60.1153 -176.4876 179.8593 61.3442 -60.816 -59.7316 -178.2466 59.5931 179.9906 -0.0085 -0.176 179.825 120.076 -0.2325 -120.599 -59.77 179.9215 59.555 -120.3745 120.7123 0.1427 59.4653 -59.4479 179.9825 179.9985 -0.0161 0.014 -179.9956 -90.0131 31.0329 146.3299 90.0014 -148.9526 -33.6556 -179.9885 0.0117 -0.0039 179.9962 179.9963 0.0435 -0.0039 -179.9567 0.0016 -179.9951 179.955 -0.0416 -0.007 -179.997 179.9896 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6758 LenP2D= 22482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.37D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00333 0.00434 0.00498 0.00608 0.00756 0.01135 0.01540 0.01713 0.02046 0.02271 0.02316 0.02356 0.02413 0.02557 0.02615 0.03468 0.03877 0.05727 0.06543 0.07064 0.07123 0.07444 0.07531 0.07650 0.07757 0.08458 0.10206 0.11245 0.13489 0.15314 0.15540 0.15752 0.15849 0.15936 0.16013 0.16046 0.16086 0.16166 0.16205 0.16620 0.17255 0.20527 0.22014 0.22825 0.23939 0.24062 0.24179 0.24808 0.25084 0.25652 0.27144 0.29054 0.33399 0.33822 0.34099 0.34206 0.34276 0.34279 0.34357 0.34401 0.34414 0.34439 0.34672 0.35341 0.35411 0.35537 0.35759 0.36557 0.37476 0.38173 0.38982 0.41783 0.42814 0.44650 0.45237 0.46166 0.48750 0.50546 0.53823 0.54958 0.56961 0.80791 1.11600 RFO step: Lambda=-8.17081972D-08. 1 2 3 0.00150968 0.00000239 0.00000000 0.00000069 0.00000006 0.00000006 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 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 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 2.66262 2.69721 2.37931 2.81189 2.79273 1.94589 2.59807 2.78151 2.78947 2.57954 2.58195 2.86780 2.69612 2.10561 2.09131 2.67168 2.67123 2.06186 2.66573 2.06891 2.07015 2.08701 2.09128 2.11093 2.09092 2.07887 2.09127 2.09005 2.09393 2.08282 2.16815 1.97723 1.92547 1.94931 2.06796 2.16347 2.05169 2.07214 2.04036 2.11650 2.12628 1.94277 1.96760 1.87586 1.86898 1.91794 1.89014 1.99185 2.19430 2.09699 2.05323 2.09909 2.13086 2.08411 2.09856 2.10051 2.17320 1.90159 2.20802 2.14311 2.02381 2.11626 1.91322 1.91064 1.99442 1.87994 1.88928 1.87274 1.92749 1.90352 1.92538 1.90288 1.89582 1.90854 1.89772 1.93554 1.92568 1.89141 1.90504 1.90787 -2.94051 0.21042 -0.42411 2.74509 3.09319 0.99255 -1.08899 0.89330 -1.20734 2.99431 -3.10325 1.12141 -0.97927 -0.91612 -2.97464 1.20787 3.00812 -0.10517 -0.12046 3.04943 2.07235 -0.01843 -2.11489 -1.08141 3.11099 1.01454 -2.41410 1.79115 -0.32537 0.74038 -1.33755 2.82912 3.14146 0.01037 0.00720 -3.13873 -1.80679 0.35105 2.40037 1.32424 -2.80111 -0.75179 3.12448 -0.02588 -0.00609 3.12674 -3.12848 0.01666 0.02296 -3.11508 -0.00615 3.13985 3.13183 -0.00535 -0.00929 3.13686 3.12788 -0.00915 -0.00003 -0.00002 0.00007 0.00000 0.00005 0.00001 -0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00005 0.00002 0.00001 0.00003 -0.00007 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00016 -0.00002 -0.00008 -0.00010 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00005 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00009 -0.00002 -0.00017 0.00022 0.00013 -0.00007 -0.00002 0.00009 0.00001 0.00001 0.00002 -0.00003 0.00025 0.00001 -0.00009 -0.00013 0.00002 -0.00008 -0.00003 0.00007 -0.00004 0.00004 0.00004 -0.00008 0.00000 -0.00004 0.00004 -0.00005 -0.00007 0.00012 -0.00003 -0.00003 0.00006 0.00015 0.00001 -0.00008 0.00005 -0.00007 -0.00005 0.00010 -0.00001 -0.00001 -0.00007 -0.00002 0.00002 -0.00007 0.00001 -0.00003 -0.00003 0.00002 0.00009 0.00227 0.00259 -0.00117 -0.00110 -0.00058 -0.00060 -0.00046 -0.00080 -0.00082 -0.00068 0.00063 0.00047 0.00059 0.00090 0.00074 0.00086 -0.00026 -0.00019 -0.00045 -0.00038 -0.00065 -0.00061 -0.00062 -0.00047 -0.00043 -0.00044 -0.00140 -0.00132 -0.00143 -0.00158 -0.00151 -0.00161 0.00005 0.00010 0.00000 0.00003 -0.00021 -0.00012 -0.00027 -0.00026 -0.00017 -0.00032 0.00015 -0.00015 0.00020 -0.00009 -0.00025 -0.00045 0.00008 -0.00012 0.00001 0.00004 0.00022 0.00025 -0.00006 -0.00009 -0.00009 -0.00012 0.00004 -0.00005 0.00010 0.00002 0.00013 0.00003 -0.00008 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00005 -0.00003 -0.00010 0.00011 -0.00018 0.00008 0.00000 -0.00007 0.00005 0.00002 -0.00008 0.00000 0.00002 0.00011 0.00003 -0.00009 0.00005 0.00000 -0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00001 -0.00005 0.00006 0.00001 0.00006 0.00005 -0.00003 -0.00002 -0.00005 0.00002 0.00004 -0.00002 0.00006 -0.00011 0.00001 0.00010 -0.00003 0.00032 0.00010 -0.00004 -0.00010 0.00035 0.00027 0.00036 0.00055 0.00047 0.00056 0.00048 0.00045 0.00041 0.00032 0.00029 0.00025 0.00025 0.00019 -0.00014 -0.00020 -0.00125 -0.00119 -0.00120 -0.00089 -0.00083 -0.00084 -0.00032 -0.00036 -0.00028 -0.00070 -0.00074 -0.00066 -0.00018 -0.00021 0.00004 -0.00003 0.00016 0.00018 0.00016 0.00019 0.00021 0.00019 0.00007 0.00028 0.00005 0.00025 0.00006 0.00016 -0.00017 -0.00007 0.00001 -0.00019 -0.00009 -0.00029 0.00006 0.00014 0.00025 0.00033 -0.00003 0.00011 0.00008 -0.00006 0.00003 0.00001 -0.00012 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00005 0.00002 0.00005 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00001 -0.00022 0.00020 0.00002 0.00004 -0.00020 0.00017 0.00001 -0.00006 0.00006 -0.00001 0.00016 0.00001 -0.00006 -0.00001 0.00006 -0.00016 0.00002 0.00007 -0.00009 0.00005 0.00009 -0.00014 0.00001 -0.00007 0.00006 -0.00005 -0.00008 0.00013 -0.00004 -0.00003 0.00006 0.00008 0.00000 -0.00013 0.00011 -0.00006 0.00001 0.00014 -0.00005 -0.00003 -0.00013 0.00000 0.00006 -0.00009 0.00007 -0.00014 -0.00002 0.00012 0.00006 0.00259 0.00269 -0.00121 -0.00120 -0.00022 -0.00033 -0.00009 -0.00024 -0.00035 -0.00012 0.00111 0.00093 0.00100 0.00122 0.00104 0.00111 -0.00001 0.00000 -0.00059 -0.00057 -0.00190 -0.00180 -0.00182 -0.00136 -0.00126 -0.00129 -0.00172 -0.00168 -0.00171 -0.00229 -0.00225 -0.00228 -0.00013 -0.00010 0.00004 0.00000 -0.00005 0.00006 -0.00011 -0.00007 0.00004 -0.00014 0.00022 0.00013 0.00025 0.00016 -0.00019 -0.00029 -0.00009 -0.00019 0.00002 -0.00014 0.00013 -0.00004 0.00000 0.00004 0.00017 0.00021 2.66259 2.69732 2.37939 2.81183 2.79276 1.94590 2.59795 2.78153 2.78946 2.57956 2.58193 2.86778 2.69609 2.10565 2.09132 2.67173 2.67124 2.06183 2.66576 2.06892 2.07014 2.08700 2.09127 2.11096 2.09095 2.07887 2.09124 2.09005 2.09393 2.08288 2.16814 1.97701 1.92567 1.94934 2.06800 2.16327 2.05185 2.07215 2.04030 2.11656 2.12627 1.94293 1.96761 1.87580 1.86897 1.91800 1.88998 1.99188 2.19437 2.09690 2.05327 2.09918 2.13072 2.08412 2.09849 2.10057 2.17315 1.90151 2.20815 2.14307 2.02379 2.11632 1.91330 1.91065 1.99429 1.88005 1.88922 1.87275 1.92763 1.90347 1.92535 1.90275 1.89582 1.90860 1.89763 1.93561 1.92555 1.89139 1.90517 1.90793 -2.93792 0.21311 -0.42531 2.74389 3.09296 0.99222 -1.08908 0.89306 -1.20769 2.99420 -3.10214 1.12233 -0.97826 -0.91489 -2.97360 1.20898 3.00811 -0.10517 -0.12105 3.04886 2.07045 -0.02023 -2.11671 -1.08278 3.10973 1.01325 -2.41582 1.78947 -0.32708 0.73810 -1.33980 2.82684 3.14134 0.01027 0.00724 -3.13873 -1.80684 0.35111 2.40025 1.32416 -2.80107 -0.75193 3.12470 -0.02575 -0.00584 3.12690 -3.12867 0.01636 0.02288 -3.11527 -0.00613 3.13971 3.13196 -0.00539 -0.00929 3.13690 3.12805 -0.00894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.005715 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.434182e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 13 13 13 14 14 14 15 15 15 8 11 11 7 13 18 11 14 15 6 12 7 8 16 17 9 10 19 12 20 21 22 23 24 25 26 27 28 29 30 1.409 1.4273 1.2591 1.488 1.4778 1.0297 1.3748 1.4719 1.4761 1.365 1.3663 1.5176 1.4267 1.1142 1.1067 1.4138 1.4136 1.0911 1.4106 1.0948 1.0955 1.1044 1.1067 1.1171 1.1065 1.1001 1.1067 1.106 1.1081 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 13 11 11 14 6 5 5 7 3 3 3 6 6 16 1 1 6 8 8 10 9 9 12 1 1 2 5 5 10 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 18 18 14 15 15 12 7 8 8 6 16 17 16 17 17 6 9 9 10 19 19 12 20 20 2 4 4 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 124.2259 113.2869 110.3212 111.6874 118.4855 123.9576 117.5529 118.725 116.9038 121.2665 121.8269 111.3123 112.7353 107.4791 107.0846 109.8901 108.297 114.1249 125.7243 120.1487 117.6413 120.2691 122.0893 119.411 120.2384 120.3501 124.5153 108.9531 126.5105 122.791 115.9559 121.2526 109.6194 109.4717 114.2719 107.7124 108.2481 107.2999 110.437 109.0635 110.3162 109.0267 108.6225 109.3512 108.7315 110.8981 110.3336 108.3695 109.1509 109.3129 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 8 8 13 13 13 18 18 18 7 7 7 18 18 18 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 12 12 6 6 5 5 5 8 8 8 5 5 7 7 1 1 6 6 8 8 19 19 9 9 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 8 8 11 11 7 7 7 7 7 7 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 9 2 4 6 16 17 6 16 17 22 23 24 22 23 24 1 2 1 2 25 26 27 25 26 27 28 29 30 28 29 30 7 8 10 21 3 16 17 3 16 17 1 9 1 9 10 19 10 19 12 20 12 20 5 21 5 -168.4786 12.0561 -24.2996 157.282 177.2265 56.8689 -62.3943 51.1823 -69.1752 171.5615 -177.8034 64.252 -56.1078 -52.4898 -170.4344 69.2058 172.3528 -6.0258 -6.9019 174.7195 118.7367 -1.0561 -121.174 -61.9605 178.2467 58.1287 -138.318 102.6252 -18.6425 42.4209 -76.636 162.0964 179.9925 0.5942 0.4128 -179.8358 -103.5215 20.1136 137.531 75.8732 -160.4918 -43.0744 179.0194 -1.4826 -0.349 179.149 -179.2486 0.9545 1.3157 -178.4812 -0.3525 179.9003 179.4405 -0.3067 -0.5324 179.729 179.2145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12589999999994 AuxInfo=1/0/N:13,14,15,10,9,12,7,6,8,11,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:30OO1NNN2C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s6;s8;s9;s1s2s4;s5s10;s3;s4;s4;s7;s7;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315018 0.000000 3.464669 3.301634 0.000000 2.325012 2.325850 4.302072 0.000000 3.652866 4.253771 3.206500 5.684528 0.000000 2.397962 3.277095 2.455746 4.403846 1.351959 0.000000 2.853758 3.641064 1.463106 4.360750 2.413458 1.493683 0.000000 1.398723 2.658618 3.288270 3.588376 2.382214 1.364224 2.494282 0.000000 2.382244 3.266636 4.497035 4.380629 2.795362 2.378380 3.756346 1.370221 0.000000 3.647024 4.248644 4.965194 5.683058 2.417593 2.728609 4.221835 2.369338 1.390400 0.000000 1.397988 1.230500 3.434163 1.399379 4.386052 3.177553 3.418425 2.347819 3.159855 4.382061 0.000000 4.086140 4.618815 4.390050 6.181506 1.351923 2.297556 3.648879 2.687514 2.378444 1.385628 4.830051 0.000000 4.480522 4.391163 1.454254 4.893495 4.470693 3.740679 2.400017 4.563229 5.849562 6.367573 4.378867 5.736596 0.000000 3.688721 2.833467 5.009551 1.455909 6.768381 5.550778 5.417748 4.819765 5.527769 6.767828 2.474993 7.259532 5.437654 0.000000 2.745850 3.660941 5.070647 1.459293 6.306264 4.975622 4.824963 4.144571 4.951690 6.307158 2.521896 6.831891 5.474137 2.472640 0.000000 3.834179 4.710811 2.102496 5.419247 2.508849 2.113402 1.098316 3.320624 4.453334 4.667775 4.509043 3.833653 2.648212 6.480556 5.767760 0.000000 2.528414 3.783626 2.115526 3.872121 3.267780 2.134158 1.097195 2.661275 4.002992 4.726059 3.213008 4.381669 2.634610 5.030396 4.049414 1.752423 0.000000 4.131319 3.676866 1.019915 5.083115 2.995868 2.669305 2.042516 3.660990 4.682857 4.888507 4.075278 4.135352 2.030748 5.706489 5.969461 2.389075 2.956434 0.000000 2.627431 3.463816 5.318636 4.277690 3.880373 3.369045 4.640124 2.147347 1.085012 2.151274 3.255590 3.369900 6.628999 5.370130 4.774864 5.412128 4.722372 5.582592 0.000000 4.536326 5.022854 6.014643 6.465723 3.390829 3.812264 5.305139 3.362795 2.158872 1.083969 5.208467 2.155444 7.430745 7.495513 7.083199 5.721850 5.794585 5.885137 2.494431 0.000000 5.170113 5.583532 5.147005 7.246725 2.062218 3.261426 4.475353 3.771765 3.374408 2.153198 5.882460 1.084990 6.439550 8.286865 7.915561 4.468001 5.286333 4.731811 4.286097 2.500676 0.000000 5.170978 4.610099 2.090916 5.230116 5.204835 4.541495 3.349481 5.292460 6.517758 7.022974 4.797766 6.408892 1.094471 5.492098 5.967280 3.647517 3.642693 2.370790 7.256634 8.052510 7.070701 0.000000 4.284111 4.476070 2.113739 4.429915 5.016934 4.067276 2.680375 4.670946 6.022599 6.730689 4.196524 6.255274 1.094828 4.998173 4.786385 3.041341 2.443392 2.950878 6.691870 7.804024 7.057084 1.764346 0.000000 5.193665 5.332459 2.118548 5.868911 4.573858 4.075344 2.681955 5.104964 6.365010 6.721093 5.296610 5.907123 1.094926 6.499273 6.333836 2.458492 3.002077 2.402758 7.233306 7.783737 6.486128 1.769604 1.783946 0.000000 4.284748 3.574703 5.083539 2.083529 7.257833 6.006149 5.600979 5.453044 6.327808 7.550555 3.177736 7.905974 5.211273 1.093968 2.723676 6.597658 5.129607 5.846912 6.271989 8.352051 8.928610 5.181573 4.641256 6.263125 0.000000 3.948699 2.414270 4.823440 2.119240 6.583828 5.486124 5.436993 4.837603 5.464913 6.581059 2.570798 7.027796 5.359005 1.092836 3.415543 6.507467 5.265866 5.358924 5.370131 7.276571 7.997361 5.268944 5.125064 6.443995 1.779884 0.000000 4.286865 3.580141 6.046284 2.083745 7.558407 6.350364 6.350329 5.456492 5.982545 7.267753 3.181023 7.919549 6.513927 1.093881 2.722366 7.421550 5.915137 6.733050 5.631273 7.891016 8.954102 6.585120 6.039260 7.565850 1.787781 1.780199 0.000000 3.492878 4.270807 5.146536 2.084067 6.823881 5.472024 5.022264 4.857872 5.824074 7.135200 3.214939 7.510616 5.251782 2.719247 1.094063 5.889542 4.156925 6.109744 5.762677 7.979308 8.581449 5.691988 4.410283 6.090631 2.511280 3.714136 3.080520 0.000000 3.494349 4.273747 6.097160 2.084222 7.140627 5.845814 5.844276 4.860165 5.445598 6.833593 3.216974 7.522923 6.544318 2.719385 1.093902 6.797744 5.093062 6.960146 5.056952 7.493881 8.605892 6.991734 5.861882 7.421572 3.082861 3.713671 2.510098 1.786162 0.000000 2.295978 3.891298 4.942865 2.131948 5.758182 4.455373 4.388677 3.625417 4.433412 5.758552 2.661890 6.264863 5.430346 3.420809 1.091411 5.243910 3.541024 5.841197 4.314356 6.545106 7.339099 6.098026 4.771939 6.162943 3.720292 4.242936 3.719648 1.776808 1.777009 0.000000 0.8201382 0.4575532 0.3403307 -10.03573 -9.96635 -9.93712 -9.93107 -9.92515 -9.92179 -9.92010 -9.91482 -9.90827 -9.89812 -1.02693 -0.93890 -0.88176 -0.86089 -0.82356 -0.74644 -0.71702 -0.66216 -0.64987 -0.63349 -0.58760 -0.58057 -0.55232 -0.52530 -0.48293 -0.46717 -0.46221 -0.43109 -0.42844 -0.42349 -0.40396 -0.39892 -0.38818 -0.37365 -0.36931 -0.36563 -0.36266 -0.35724 -0.35300 -0.34875 -0.33224 -0.32922 -0.31785 -0.31202 -0.26138 -0.26055 -0.23683 -0.22034 -0.20661 -0.19865 -0.15671 -0.06012 -0.04240 0.00798 0.05842 0.08131 0.08677 0.09545 0.10253 0.10633 0.11359 0.12296 0.12544 0.13775 0.14207 0.15288 0.15548 0.16489 0.16803 0.17417 0.17781 0.18322 0.19422 0.19610 0.20765 0.20852 0.21441 0.21897 0.23138 0.23930 0.25066 0.25345 0.26484 0.27096 0.27778 0.28102 0.28918 0.30521 0.30844 0.32143 0.32883 0.33533 0.34633 0.35072 0.35669 0.36055 0.36847 0.37989 0.38232 0.39224 0.40479 0.41588 0.42628 0.43785 0.45493 0.46669 0.48031 0.49871 0.52018 0.53013 0.55061 0.57050 0.59446 0.59913 0.62883 0.62979 0.64542 0.66283 0.67140 0.68152 0.69790 0.71698 0.75369 0.78003 0.81150 0.84464 0.84792 0.87269 0.88557 0.89799 0.91191 0.91509 0.92756 0.93939 0.96381 0.96700 0.99308 1.01886 1.03134 1.04172 1.06009 1.06959 1.08295 1.09077 1.12023 1.12786 1.13521 1.14265 1.16524 1.20375 1.22624 1.26227 1.28130 1.32075 1.38145 1.40635 1.47832 1.56734 1.72662 1.79728 22.34698 22.39384 22.49092 22.53948 22.56403 22.58345 22.58809 22.64168 22.68697 22.76893 31.49002 31.51939 31.53630 41.56411 41.57832 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 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 -18.80553 -18.73120 -14.03017 -13.99800 -13.96880 -10.03573 -9.96635 -9.93712 -9.93107 -9.92515 -9.92179 -9.92010 -9.91482 -9.90827 -9.89812 -1.02693 -0.93890 -0.88176 -0.86089 -0.82356 -0.74644 -0.71702 -0.66216 -0.64987 -0.63349 -0.58760 -0.58057 -0.55232 -0.52530 -0.48293 -0.46717 -0.46221 -0.43109 -0.42844 -0.42349 -0.40396 -0.39892 -0.38818 -0.37365 -0.36931 -0.36563 -0.36266 -0.35724 -0.35300 -0.34875 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28 H 1S 2S 29 H 1S 2S 30 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 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 H 1S|2S|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 1.13222 0.85944 0.93623 0.89800 0.99311 1.31496 1.16736 0.19321 0.47673 0.35748 1.13247 0.85920 0.97178 0.84567 1.26749 1.07336 1.06237 0.41079 0.38658 0.23741 1.15937 0.83096 0.84183 0.74514 1.07184 1.01226 0.96414 0.23849 0.20742 0.17941 1.15910 0.83126 0.81408 0.67319 0.93516 1.21074 0.95320 0.07785 0.44467 0.05561 1.15977 0.83027 0.89282 0.74195 0.97871 1.11537 0.83618 0.00176 0.19046 0.24640 1.17432 0.81379 0.77006 0.33600 0.88110 0.94217 0.78214 -0.00013 0.04168 0.20151 1.17423 0.81413 0.73054 0.67064 0.93873 0.88477 0.85692 0.20123 0.12338 0.10931 1.17431 0.81381 0.77353 0.26544 0.76908 0.98288 0.84316 -0.00817 -0.05091 0.16653 1.17434 0.81399 0.75982 0.49703 0.93260 0.94853 0.76396 0.03241 0.16007 0.20005 1.17435 0.81410 0.75680 0.49255 0.91717 0.94418 0.78076 -0.01598 0.07226 0.22277 1.17445 0.81437 0.79583 0.11892 0.84666 0.80548 0.83830 0.05896 0.14214 0.09486 1.17437 0.81412 0.76925 0.48554 0.95066 0.88897 0.77161 0.17474 0.14722 0.21407 1.17423 0.81438 0.73583 0.66914 0.92053 0.84240 0.94239 0.19333 0.12445 0.22746 1.17422 0.81435 0.73511 0.68837 0.85546 0.95222 0.90031 0.13120 0.19523 0.16494 1.17421 0.81439 0.73554 0.68822 0.95833 0.95203 0.79883 0.20275 0.20230 0.09805 0.51783 0.26161 0.51701 0.25899 0.50991 0.22265 0.51554 0.22314 0.51771 0.24464 0.52202 0.22976 0.51757 0.24843 0.51777 0.26158 0.52013 0.28583 0.51647 0.25919 0.50744 0.21273 0.51671 0.26174 0.51672 0.26003 0.51683 0.26021 0.51083 0.21516 2.1586 1.1323 -2.0107 3.1598 -75.5014 -78.7256 -92.7024 -3.9398 -4.9292 -0.1627 6.8084 3.5841 -10.3926 -3.9398 -4.9292 -0.1627 20.3320 17.2306 -3.5486 -13.9302 35.7416 10.5558 -3.5501 -0.3213 7.6821 -2.2423 -2482.7385 -1358.3294 -406.1071 -56.4773 -22.6668 -25.6536 -18.2373 6.4073 -14.1881 -667.6731 -510.8486 -308.5800 8.8141 -11.1201 7.0584 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,15,10,9,12,7,6,8,11,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:30OO1NNN2C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s6;s8;s9;s1s2s4;s5s10;s3;s4;s4;s7;s7;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378871 0.000000 3.168789 5.409686 0.000000 2.280805 2.352717 4.471565 0.000000 3.655872 5.360928 3.369539 5.870266 0.000000 2.379937 4.370509 2.481650 4.581216 1.365034 0.000000 2.802932 5.144240 1.487988 4.649440 2.457860 1.517576 0.000000 1.408998 2.972250 3.235935 3.598893 2.433201 1.426724 2.573362 0.000000 2.512034 2.912799 4.515561 4.351041 2.845986 2.461806 3.864715 1.413790 0.000000 3.755840 4.288381 5.047041 5.720946 2.438106 2.786359 4.303301 2.418937 1.413554 0.000000 1.427304 1.259078 4.343003 1.374838 4.916322 3.729781 4.201319 2.506941 3.047281 4.447402 0.000000 4.163071 5.310135 4.545653 6.325729 1.366308 2.350070 3.720946 2.762297 2.438538 1.410645 5.182380 0.000000 4.310099 6.556781 1.477848 5.209472 4.631569 3.815712 2.477266 4.606147 5.941693 6.487034 5.385613 5.897965 0.000000 3.662178 2.842514 5.893063 1.471913 7.260402 6.003847 6.119273 4.912419 5.433174 6.831249 2.446835 7.596106 6.538221 0.000000 2.670399 3.699235 3.685272 1.476126 5.884135 4.547748 4.147470 3.984402 5.064906 6.314428 2.517207 6.620687 4.078718 2.521021 0.000000 3.853721 6.159033 2.176502 5.745060 2.499133 2.130283 1.114238 3.432752 4.574585 4.729791 5.270902 3.854524 2.763726 7.211123 5.190940 0.000000 2.567046 4.899878 2.104290 4.207887 3.277581 2.161138 1.106672 2.777278 4.138623 4.808774 3.887310 4.431943 2.722355 5.633838 3.670881 1.800137 0.000000 3.701217 5.776167 1.029723 5.063857 3.187344 2.639333 2.082945 3.473812 4.553792 4.873917 4.826522 4.269735 2.090236 6.454521 4.399585 2.542464 2.967634 0.000000 2.793793 2.223025 5.297611 4.139559 3.936894 3.452333 4.748204 2.178158 1.091087 2.197108 2.788484 3.442444 6.691697 4.976728 5.132853 5.545708 4.871264 5.389574 0.000000 4.676451 4.765062 6.111335 6.478968 3.419432 3.880565 5.396936 3.420690 2.180710 1.094820 5.162213 2.179282 7.561232 7.456460 7.211382 5.789836 5.887472 5.882446 2.544630 0.000000 5.255341 6.346457 5.352091 7.414640 2.092141 3.319684 4.549992 3.857103 3.441714 2.189394 6.269299 1.095474 6.632173 8.678466 7.682305 4.473254 5.326835 4.961429 4.368500 2.532212 0.000000 4.907823 6.987272 2.121269 5.474983 5.383325 4.600451 3.424972 5.271167 6.547466 7.113367 5.812442 6.575895 1.104399 6.694325 4.257409 3.767064 3.725647 2.398932 7.236722 8.153399 7.290805 0.000000 4.203969 6.404517 2.121100 4.839217 5.165637 4.166889 2.765303 4.773182 6.173689 6.884983 5.178758 6.422631 1.106657 6.099500 3.598762 3.154498 2.544907 2.988938 6.827443 7.970870 7.238642 1.785515 0.000000 5.112875 7.438498 2.188391 6.230066 4.748060 4.181763 2.780265 5.213609 6.513007 6.874414 6.303535 6.082331 1.117054 7.587064 5.133679 2.599513 3.118867 2.575220 7.362122 7.946145 6.681108 1.800031 1.791012 0.000000 4.319812 3.561926 6.154300 2.127946 7.770394 6.542720 6.616942 5.508706 6.015883 7.367479 3.171758 8.110024 6.736300 1.106468 2.822956 7.721574 6.244612 6.616982 5.574485 7.974456 9.171034 6.711610 6.374365 7.831188 0.000000 3.887778 2.358983 6.504577 2.105816 7.390261 6.220520 6.575386 4.969965 5.212452 6.602199 2.492726 7.536279 7.310691 1.100089 3.440111 7.660585 6.127799 7.002715 4.561736 7.091544 8.597802 7.532052 6.931461 8.331119 1.796696 0.000000 4.251622 3.639296 6.374695 2.126572 7.903240 6.596000 6.541500 5.589098 6.214496 7.623309 3.185121 8.330856 6.836905 1.106651 2.793163 7.589478 5.897257 7.055339 5.793880 8.285471 9.424274 7.028256 6.233939 7.854347 1.797491 1.800465 0.000000 3.622923 4.374760 4.211585 2.109684 6.682770 5.393935 4.955270 4.858167 5.868628 7.095159 3.307235 7.407116 4.437513 2.663260 1.106006 5.977484 4.595425 4.804228 5.887068 7.958538 8.446101 4.339024 4.020457 5.536126 2.520902 3.693251 2.940574 0.000000 3.187447 4.290482 4.109228 2.138604 6.348165 4.988036 4.386568 4.535187 5.687280 6.932960 3.139126 7.174484 4.239605 2.943463 1.108058 5.330796 3.668707 4.973484 5.777365 7.859400 8.233545 4.534856 3.496999 5.199327 3.413020 3.875058 2.794112 1.795403 0.000000 2.250818 3.894777 2.588123 2.127072 4.969315 3.664870 3.162525 3.352902 4.570371 5.684431 2.652661 5.810679 3.109583 3.433557 1.102179 4.205294 2.859528 3.305744 4.856737 6.650888 6.837393 3.364124 2.811485 4.167328 3.707347 4.219294 3.837728 1.799407 1.802890 0.000000 0.7314383 0.4655658 0.2934707 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6688 LenP2D= 22149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.43D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -703.529400018628 -703.441788606288 0.087611412340 -703.712794690212 -0.271006083924 -703.740775557508 -0.027980867296 -703.821311255442 -0.080535697934 -703.826091914324 -0.004780658882 -703.826424080074 -0.000332165750 -703.826510059502 -0.000085979428 -703.826514769652 -0.000004710151 -703.826567622436 -0.000052852783 -703.826567514447 0.000000107988 -703.826567888675 -0.000000374227 -703.826567946010 -0.000000057335 -703.826567957115 -0.000000011105 -703.826567958570 -0.000000001455 -703.826567958638 -0.000000000068 -703.826567958614 0.000000000025 -703.826567959 17 7.015054306778e+02 -3.704729401068e+03 1.268626909059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49245555e-01 4.45473609e-01 -7.91077065e-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 8 8 7 7 7 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 0.009092909 0.002041988 -0.020444868 -0.011414108 0.000651341 0.031728746 0.009386922 0.007132847 0.001662390 -0.030374483 0.001141694 -0.003558792 -0.008178101 -0.002441452 0.001053894 -0.007839743 -0.040074799 -0.003996603 -0.002972865 -0.004583854 -0.008532786 0.019830764 0.015199430 -0.003566730 -0.004042168 0.029133716 0.003853606 -0.003893264 0.013785526 0.001615136 0.042108012 -0.002246855 -0.005490077 -0.019907203 -0.011267481 0.004695797 0.006195427 -0.005140168 0.007448041 -0.002934286 -0.000092485 -0.000401176 -0.000683729 -0.000625632 0.002847441 -0.011333629 -0.003550426 -0.007632434 0.007991063 0.001019268 0.000362929 -0.005129866 0.004644630 0.009310010 0.005744433 0.003905247 -0.000381116 -0.004138845 0.005145151 0.001749121 -0.007686292 0.000209594 0.002478428 0.003444418 -0.003615237 0.005045474 0.003842326 0.001801559 -0.004707293 -0.005301064 -0.012611669 -0.009611047 0.007564832 -0.006239150 0.000433070 -0.005186483 -0.000451697 0.002269657 0.007986422 0.005796474 0.001831614 0.006528131 -0.005335439 -0.005921447 0.006730359 0.006523164 -0.004474074 -0.005429889 0.000144715 0.000333089 0.042108012 0.010645437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.847357746337 -703.847422160462 -0.000064414126 -703.847422347382 -0.000000186920 -703.847482645289 -0.000060297907 -703.847482387317 0.000000257972 -703.847482948638 -0.000000561320 -703.847483031986 -0.000000083348 -703.847483080076 -0.000000048091 -703.847483081077 -0.000000001001 -703.847483081141 -0.000000000064 -703.847483081160 -0.000000000018 -703.847483081 11 7.005139113661e+02 -3.654665228974e+03 1.244070548502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 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 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13227 0.85942 0.94067 0.89147 0.99049 1.24179 1.22291 0.19342 0.40427 0.44442 1.13251 0.85921 0.97110 0.85758 1.27098 1.02859 1.08806 0.43470 0.25090 0.39385 1.15940 0.83101 0.83745 0.75240 1.09899 0.97340 0.95611 0.31280 0.20370 0.20095 1.15914 0.83121 0.81919 0.67461 0.94625 0.97149 1.17000 0.07205 0.09121 0.39833 1.15978 0.83030 0.89031 0.75162 0.98624 1.05821 0.87337 0.01043 0.22585 0.23604 1.17439 0.81390 0.76216 0.40168 0.86742 0.88626 0.81017 0.01952 0.08145 0.17715 1.17431 0.81416 0.73171 0.66799 0.92634 0.85292 0.86486 0.16658 0.09890 0.12902 1.17444 0.81391 0.77227 0.33392 0.74386 0.93771 0.85243 -0.03985 -0.01270 0.14901 1.17437 0.81407 0.75638 0.52459 0.92777 0.90762 0.78647 0.00282 0.17001 0.20771 1.17441 0.81410 0.75552 0.52834 0.91358 0.90076 0.79573 -0.03085 0.09769 0.21957 1.17451 0.81431 0.79560 0.14733 0.82667 0.84105 0.80005 0.08082 0.08745 0.14870 1.17440 0.81418 0.76618 0.50016 0.94818 0.85358 0.78766 0.16702 0.16211 0.20666 1.17429 0.81443 0.73390 0.68135 0.91362 0.84451 0.91523 0.20512 0.13817 0.20364 1.17425 0.81438 0.73338 0.70008 0.82123 0.92952 0.93917 0.11034 0.19133 0.19776 1.17425 0.81438 0.73231 0.72611 0.99247 0.76475 0.93196 0.22526 0.08503 0.19172 0.50968 0.26685 0.51237 0.26670 0.50374 0.22484 0.50383 0.18313 0.51317 0.25746 0.51633 0.24293 0.51298 0.26251 0.51333 0.26644 0.51040 0.28810 0.51069 0.25980 0.50517 0.21935 0.51064 0.26173 0.51149 0.27297 0.51070 0.26593 0.49926 0.16998 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 O O N N N 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 -0.321116 -0.287490 -0.326223 -0.133474 -0.022161 0.005909 -0.426787 0.274993 -0.271799 -0.168837 0.283518 -0.380142 -0.624247 -0.611423 -0.638221 0.223463 0.220929 0.271417 0.313041 0.229370 0.240741 0.224507 0.220231 0.201505 0.229515 0.275480 0.227630 0.215541 0.223375 0.330756 0.00000 1.01392145e+00 -7.19349151e-01 6.91612084e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5771 -1.8284 0.1758 3.1647 -76.8109 -88.9985 -89.0514 -6.5792 -4.1474 0.9103 8.1427 -4.0449 -4.0978 -6.5792 -4.1474 0.9103 27.9933 -52.2262 2.4139 -21.5461 23.7102 21.4244 -6.1855 -8.6249 2.1528 -5.4548 -2562.8505 -1751.5643 -327.1232 -116.5662 -59.7904 -138.5711 -248.1131 -22.7281 -246.5524 -753.4701 -524.7217 -342.4920 -63.0953 -34.4550 -36.4199 0 -703.8474831 9.115E-9 2.264E-5 6.0539272,-3.0072841,-3.0466431,-4.8914472,-3.0834808,0.6767876 C01 [X(C10H15N3O2)] 1.0139215 -0.7193492 0.0691612 @ -0.000013458 0.000026008 0.000028242 -0.000006670 0.000057021 0.000030210 -0.000021986 0.000060068 0.000017423 -0.000015223 0.000011607 -0.000028550 -0.000007397 -0.000001334 -0.000000276 -0.000004993 0.000013376 0.000000739 -0.000011725 0.000003522 0.000052012 0.000052595 -0.000017172 -0.000048688 0.000013639 -0.000025862 0.000026915 -0.000002900 0.000018458 -0.000007537 0.000038373 -0.000099688 -0.000039926 -0.000005130 -0.000011237 0.000014232 0.000048359 -0.000028564 -0.000032853 -0.000002529 -0.000016424 -0.000008354 -0.000033568 -0.000005079 0.000001904 -0.000009431 0.000000605 -0.000019738 0.000008551 -0.000006633 -0.000017292 0.000010992 -0.000009632 0.000014195 -0.000023777 0.000018009 0.000000413 0.000013570 0.000002838 0.000022233 0.000001449 0.000001041 -0.000002528 -0.000021161 -0.000007111 -0.000006639 -0.000008425 0.000002337 0.000003396 -0.000017103 0.000003596 -0.000007918 0.000009177 0.000002994 0.000011563 0.000000821 -0.000005799 0.000000838 0.000001524 -0.000007156 0.000001376 0.000013432 -0.000003220 -0.000002499 0.000003297 0.000001766 -0.000007005 -0.000010305 0.000021664 0.000004111 194.12589999999994 AuxInfo=1/0/N:13,14,15,10,9,12,7,6,8,11,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:30OO1NNN2C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s6;s8;s9;s1s2s4;s5s10;s3;s4;s4;s7;s7;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000049121 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:13,14,15,10,9,12,7,6,8,11,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:30OO1NNN2C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s6;s8;s9;s1s2s4;s5s10;s3;s4;s4;s7;s7;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15751.inp" -scrdir="/scratch/" chk=000049121-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049121 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 16 16 14 14 14 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 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 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 (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| 0.000119 0.000036 0.066640 0.020684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.738677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.2333099798 180 420 180 56 56 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 30 30 30 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,15,10,9,12,7,6,8,11,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:30OO1NNN2C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s6;s8;s9;s1s2s4;s5s10;s3;s4;s4;s7;s7;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378870 0.000000 3.168789 5.409686 0.000000 2.280805 2.352716 4.471565 0.000000 3.655873 5.360928 3.369538 5.870266 0.000000 2.379937 4.370509 2.481649 4.581215 1.365034 0.000000 2.802931 5.144240 1.487987 4.649439 2.457860 1.517576 0.000000 1.408998 2.972250 3.235934 3.598893 2.433201 1.426724 2.573361 0.000000 2.512034 2.912799 4.515561 4.351041 2.845986 2.461806 3.864714 1.413790 0.000000 3.755840 4.288381 5.047041 5.720945 2.438106 2.786359 4.303301 2.418937 1.413554 0.000000 1.427304 1.259077 4.343003 1.374838 4.916323 3.729780 4.201319 2.506941 3.047281 4.447402 0.000000 4.163072 5.310135 4.545653 6.325729 1.366308 2.350070 3.720947 2.762298 2.438538 1.410645 5.182380 0.000000 4.310099 6.556781 1.477848 5.209472 4.631568 3.815712 2.477265 4.606146 5.941693 6.487034 5.385613 5.897965 0.000000 3.662177 2.842514 5.893063 1.471912 7.260402 6.003847 6.119272 4.912419 5.433174 6.831248 2.446835 7.596106 6.538221 0.000000 2.670399 3.699234 3.685272 1.476126 5.884136 4.547748 4.147470 3.984402 5.064906 6.314428 2.517207 6.620687 4.078718 2.521020 0.000000 3.853721 6.159033 2.176501 5.745060 2.499133 2.130283 1.114239 3.432751 4.574585 4.729791 5.270902 3.854524 2.763726 7.211122 5.190940 0.000000 2.567047 4.899878 2.104291 4.207887 3.277582 2.161139 1.106672 2.777279 4.138623 4.808774 3.887310 4.431944 2.722355 5.633838 3.670882 1.800138 0.000000 3.701218 5.776168 1.029723 5.063857 3.187344 2.639333 2.082945 3.473812 4.553793 4.873917 4.826522 4.269735 2.090235 6.454521 4.399585 2.542463 2.967634 0.000000 2.793792 2.223024 5.297611 4.139559 3.936894 3.452332 4.748204 2.178159 1.091088 2.197108 2.788484 3.442444 6.691697 4.976727 5.132853 5.545708 4.871265 5.389574 0.000000 4.676451 4.765062 6.111334 6.478969 3.419432 3.880565 5.396936 3.420691 2.180710 1.094820 5.162212 2.179282 7.561232 7.456459 7.211382 5.789836 5.887473 5.882447 2.544631 0.000000 5.255341 6.346456 5.352090 7.414640 2.092141 3.319684 4.549992 3.857103 3.441713 2.189395 6.269299 1.095473 6.632173 8.678466 7.682305 4.473254 5.326835 4.961428 4.368500 2.532212 0.000000 4.907823 6.987272 2.121269 5.474983 5.383325 4.600451 3.424972 5.271167 6.547466 7.113367 5.812442 6.575895 1.104399 6.694325 4.257409 3.767064 3.725647 2.398932 7.236722 8.153399 7.290805 0.000000 4.203969 6.404517 2.121100 4.839216 5.165637 4.166889 2.765303 4.773181 6.173689 6.884983 5.178758 6.422632 1.106657 6.099499 3.598761 3.154499 2.544907 2.988938 6.827443 7.970870 7.238642 1.785515 0.000000 5.112874 7.438497 2.188391 6.230065 4.748059 4.181763 2.780265 5.213608 6.513006 6.874413 6.303534 6.082330 1.117054 7.587063 5.133678 2.599512 3.118866 2.575218 7.362121 7.946145 6.681107 1.800031 1.791012 0.000000 4.319813 3.561926 6.154300 2.127947 7.770394 6.542720 6.616941 5.508706 6.015883 7.367479 3.171759 8.110024 6.736300 1.106468 2.822956 7.721574 6.244612 6.616982 5.574485 7.974456 9.171034 6.711610 6.374364 7.831187 0.000000 3.887779 2.358983 6.504577 2.105817 7.390262 6.220520 6.575385 4.969965 5.212453 6.602199 2.492727 7.536279 7.310691 1.100090 3.440111 7.660585 6.127799 7.002716 4.561736 7.091543 8.597802 7.532053 6.931461 8.331118 1.796696 0.000000 4.251621 3.639296 6.374695 2.126572 7.903240 6.596000 6.541499 5.589098 6.214496 7.623308 3.185121 8.330856 6.836904 1.106651 2.793162 7.589478 5.897257 7.055339 5.793879 8.285470 9.424273 7.028256 6.233939 7.854346 1.797491 1.800465 0.000000 3.622923 4.374760 4.211585 2.109684 6.682770 5.393935 4.955269 4.858166 5.868628 7.095159 3.307235 7.407117 4.437513 2.663259 1.106005 5.977484 4.595425 4.804228 5.887068 7.958538 8.446101 4.339024 4.020456 5.536125 2.520902 3.693252 2.940574 0.000000 3.187447 4.290482 4.109228 2.138604 6.348165 4.988036 4.386568 4.535187 5.687280 6.932960 3.139126 7.174484 4.239605 2.943463 1.108058 5.330796 3.668707 4.973484 5.777365 7.859400 8.233545 4.534857 3.496999 5.199327 3.413021 3.875058 2.794112 1.795403 0.000000 2.250819 3.894777 2.588123 2.127072 4.969315 3.664870 3.162524 3.352902 4.570371 5.684431 2.652661 5.810679 3.109583 3.433556 1.102180 4.205294 2.859528 3.305745 4.856737 6.650888 6.837393 3.364124 2.811484 4.167328 3.707347 4.219294 3.837727 1.799407 1.802890 0.000000 C10H15N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,15,10,9,12,7,6,8,11,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:30OO1NNN2C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s6;s8;s9;s1s2s4;s5s10;s3;s4;s4;s7;s7;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7314384 0.4655658 0.2934707 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6688 LenP2D= 22149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.43D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -703.569245631737 -703.462440663124 0.106804968613 -703.729182815772 -0.266742152648 -703.724973378109 0.004209437663 -703.802673435744 -0.077700057635 -703.846484199194 -0.043810763450 -703.847064824270 -0.000580625076 -703.847282192388 -0.000217368118 -703.847312401180 -0.000030208792 -703.847317456936 -0.000005055756 -703.847409513563 -0.000092056627 -703.847409458327 0.000000055235 -703.847409697553 -0.000000239226 -703.847409753250 -0.000000055696 -703.847409780798 -0.000000027548 -703.847409781478 -0.000000000680 -703.847409781524 -0.000000000046 -703.847409781529 -0.000000000005 -703.847409782 18 7.005144156646e+02 -3.654666268005e+03 1.244071132579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663843. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.47D-15 1.08D-09 XBig12= 2.76D+02 8.80D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 1.40D+02 3.11D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 3.55D-01 4.94D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 1.66D-04 1.29D-03. 56 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 1.75D-08 2.15D-05. 6 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 2.00D-12 1.32D-07. 1 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 5.81D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.824 15.347 156.994 2.387 7.104 80.457 295.664 23.465 290.591 9.009 22.573 131.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564.400S 2017-05-12T15:44:44.000+02:00 -18.81218 -18.74787 -14.04500 -13.99902 -13.98402 -10.05006 -9.97963 -9.94458 -9.93194 -9.93163 -9.92506 -9.91935 -9.91772 -9.91697 -9.91360 -1.01631 -0.93994 -0.87051 -0.86438 -0.81733 -0.73265 -0.71056 -0.66331 -0.65224 -0.63282 -0.58995 -0.58178 -0.54448 -0.51804 -0.48169 -0.46188 -0.44939 -0.43827 -0.42516 -0.42209 -0.40543 -0.39901 -0.38748 -0.38148 -0.36880 -0.36296 -0.36235 -0.35722 -0.34816 -0.34743 -0.33487 -0.32802 -0.32301 -0.30412 -0.30213 -0.25247 -0.23292 -0.21936 -0.20904 -0.20159 -0.17026 -0.05910 -0.04882 -0.00697 0.04744 0.06322 0.07632 0.09168 0.09835 0.10006 0.10972 0.11485 0.12296 0.13596 0.14110 0.14616 0.14932 0.15125 0.15948 0.16240 0.17187 0.17712 0.18141 0.18599 0.19853 0.20175 0.21158 0.21699 0.21951 0.23298 0.24348 0.26243 0.26508 0.26905 0.26982 0.27894 0.28305 0.29087 0.30861 0.31678 0.32797 0.33009 0.33702 0.34680 0.35841 0.36337 0.36648 0.36902 0.38083 0.39113 0.40089 0.40260 0.42038 0.42218 0.43245 0.44356 0.46181 0.47522 0.49174 0.50608 0.55474 0.55556 0.57007 0.59048 0.60433 0.62720 0.64426 0.65414 0.65830 0.66421 0.69081 0.71539 0.74749 0.76884 0.77772 0.79457 0.84406 0.85220 0.86741 0.87599 0.88084 0.91162 0.91692 0.94269 0.96524 0.97386 0.97980 1.00203 1.01925 1.03900 1.04879 1.06726 1.08341 1.10223 1.11095 1.12930 1.14982 1.15715 1.19421 1.20828 1.26751 1.29537 1.33841 1.34121 1.37727 1.38705 1.46360 1.56433 1.68429 1.73815 22.34156 22.37896 22.50066 22.53072 22.54627 22.57811 22.57977 22.63530 22.67479 22.72717 31.47679 31.49482 31.53220 41.52559 41.54416 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 O O N N N 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 -0.321166 -0.287559 -0.326242 -0.133323 -0.022239 0.006098 -0.426704 0.274834 -0.271671 -0.168914 0.283586 -0.380100 -0.624219 -0.611496 -0.638192 0.223469 0.220887 0.271409 0.313001 0.229369 0.240739 0.224492 0.220215 0.201499 0.229518 0.275483 0.227637 0.215526 0.223359 0.330705 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 O O N N N C C C C C C C C C C -0.321166 -0.287559 -0.054833 -0.133323 -0.022239 0.006098 0.017651 0.274834 0.041330 0.060455 0.283586 -0.139361 0.021988 0.121142 0.131399 0.00000 8.37744928e-01 8.78674013e-01 -2.76431608e-01 1.77823535e+02 1.53471817e+01 1.56994034e+02 2.38744050e+00 7.10388463e+00 8.04571223e+01 -7.1734 -3.0322 -0.0001 0.0005 0.0009 4.7582 27.5519 41.5160 58.1778 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4323 41.4776 58.1760 85.0453 102.0718 108.2127 124.4354 135.0673 175.5689 191.6095 222.1532 251.3189 265.0445 267.4791 312.8440 330.2610 361.0153 410.1143 443.6012 469.9337 541.8867 592.9460 611.1587 613.0660 679.1440 700.5717 755.4115 768.9469 797.0424 815.9294 868.6656 931.3335 939.0306 955.7156 981.9266 987.1820 1053.7571 1067.3871 1082.1102 1100.6241 1107.6286 1117.6778 1130.0360 1145.9615 1150.2509 1184.3982 1219.2533 1236.3773 1249.0891 1262.8305 1333.8010 1354.4856 1366.6711 1422.3533 1423.6141 1431.1615 1441.0487 1446.3196 1449.7186 1464.1197 1470.3209 1472.5842 1480.7481 1492.6378 1494.5668 1508.6781 1563.4606 1563.9511 1666.2589 2884.5109 2919.3413 2958.5816 2973.7206 3009.1903 3019.2887 3044.0304 3048.6700 3073.4970 3085.9395 3123.9051 3134.1349 3159.8371 3199.2034 3439.5563 4.0793 4.1411 3.8957 3.1004 2.1833 3.3203 1.4380 1.8275 1.5494 4.1372 1.7864 1.7880 2.2765 3.9799 3.6218 4.7206 3.4533 3.4200 3.2188 4.4275 4.1342 6.1517 7.1078 5.2165 10.1835 1.4981 5.7218 3.8114 4.3392 1.5318 5.0510 1.3867 2.0415 1.7880 3.3716 1.3383 2.2315 1.4200 1.8092 1.2173 1.7019 2.4089 2.3083 1.8185 1.3768 1.9250 1.8595 2.2677 3.9695 1.7097 5.0720 1.4077 3.1053 1.2022 1.9128 1.1796 2.8904 1.1642 1.1611 1.0807 1.0761 1.0548 1.0458 1.0816 1.0820 1.0741 6.4788 6.7037 8.2072 1.0538 1.0669 1.0349 1.0361 1.0781 1.0922 1.0997 1.1019 1.0991 1.1037 1.0977 1.0879 1.0967 1.0957 1.0747 0.0018 0.0042 0.0078 0.0132 0.0134 0.0229 0.0131 0.0196 0.0281 0.0895 0.0519 0.0665 0.0942 0.1678 0.2088 0.3034 0.2652 0.3389 0.3732 0.5761 0.7153 1.2743 1.5642 1.1552 2.7674 0.4332 1.9238 1.3278 1.6242 0.6008 2.2456 0.7087 1.0606 0.9622 1.9153 0.7684 1.4599 0.9532 1.2482 0.8688 1.2302 1.7730 1.7367 1.4070 1.0733 1.5910 1.6287 2.0424 3.6490 1.6064 5.3164 1.5216 3.4173 1.4330 2.2841 1.4235 3.5365 1.4349 1.4377 1.3649 1.3707 1.3477 1.3510 1.4198 1.4240 1.4404 9.3308 9.6608 13.4254 5.1658 5.3574 5.3374 5.3985 5.7518 5.8663 6.0039 6.0339 6.1174 6.1928 6.3116 6.2959 6.4514 6.6074 7.4909 2.3300 2.3144 0.5009 1.7414 5.9575 5.2107 0.7852 0.3833 1.2515 1.2110 0.3922 0.6275 6.3212 0.9302 0.8377 5.1378 18.4313 1.4562 6.3834 0.1446 6.2056 7.1150 5.1439 7.1473 13.6723 110.4276 14.7020 6.0348 17.2312 59.5969 6.6099 0.6492 6.9630 9.0547 36.9914 3.1652 4.6703 9.8948 52.0764 0.7002 15.8957 498.3893 124.6844 0.7470 4.1651 143.2045 71.2897 43.8587 5.8899 0.3954 21.7169 4.2171 185.3844 37.0467 59.5474 14.7428 68.8801 26.5934 11.8200 11.3446 7.3566 17.1927 10.2892 23.6064 18.7484 22.7049 3.7735 29.1013 332.7413 146.0916 82.6301 55.2751 94.7779 49.9352 16.0562 47.2337 25.3994 38.1545 10.0202 2.5727 8.2488 33.1967 5.9899 0.4487 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 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