Gaussian 09 GINC-KIMIK2022 CBGUSER 000115829 EM64L-G09RevD.01 29-Aug-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 198.1178999999999 0 1 AuxInfo=1/0/N:15,10,8,11,13,9,12,14,3,6,7,5,4,2,1/E:(10,11)/CRV:5.3,7.3,8.3,12.2,14.1,15.1/rA:32O1O1NNN2NNCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s5s10;s1s4s9;s2s4;s5s6s7;s13;s8;s8;s9;s10;s10;s11;s11;s3;s3;s4;s15;s15;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28885.inp" -scrdir="/scratch/" chk=000115829.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 000115829 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 15 15 15 12 13 9 23 24 12 13 25 11 14 14 29 30 14 31 32 9 10 16 17 12 18 11 19 20 21 22 15 26 27 28 1.2294 1.2279 1.4635 1.0192 1.0192 1.3966 1.3934 1.0171 1.4637 1.2967 1.375 1.0143 1.014 1.3771 1.0144 1.0137 1.5355 1.5355 1.0981 1.0972 1.5257 1.0958 1.5251 1.0972 1.0959 1.0967 1.0968 1.5053 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 23 12 12 13 11 14 14 29 14 14 31 9 9 9 10 10 16 3 3 3 8 8 12 8 8 8 11 11 19 5 5 5 10 10 21 1 1 4 2 2 4 5 5 6 13 13 13 26 26 27 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 23 24 24 13 25 25 14 29 30 30 31 32 32 10 16 17 16 17 17 8 12 18 12 18 18 11 19 20 19 20 20 10 21 22 21 22 22 4 9 9 4 15 15 6 7 7 26 27 28 27 28 28 110.2996 109.9974 106.7707 124.7587 117.7803 117.4608 116.7553 121.0808 121.5371 117.382 120.9971 122.2688 116.7339 111.9861 110.7463 108.2817 109.5085 110.0084 106.1354 109.2919 105.7217 109.7383 112.4189 109.5882 109.998 112.4192 109.2496 110.2097 109.2147 108.408 107.1965 109.8971 110.4876 110.3436 109.2462 108.2721 108.5458 125.0427 122.7562 112.1816 126.053 122.0011 111.945 120.3142 127.8614 111.8243 109.741 109.7365 109.9314 109.0165 109.5336 108.8609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 24 13 13 25 25 12 12 25 25 14 14 14 11 11 29 29 30 30 31 31 32 32 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 3 3 8 8 18 18 8 8 8 19 19 19 20 20 20 2 2 2 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 8 12 18 8 12 18 1 9 1 9 2 15 2 15 10 21 22 6 7 5 7 5 7 5 6 5 6 3 12 18 3 12 18 3 12 18 11 19 20 11 19 20 11 19 20 1 4 1 4 1 4 5 21 22 5 21 22 5 21 22 26 27 28 26 27 28 -60.788 60.4304 179.0152 -178.3045 -57.0861 61.4987 -0.0057 178.4191 179.8368 -1.7384 -0.0056 -179.6406 -179.8487 0.5164 177.7497 -61.6226 58.4213 -179.998 0.0002 -0.0294 179.9721 -179.9394 0.0621 -179.9758 0.0225 0.1764 -179.8252 -65.1341 177.803 55.1546 57.4165 -59.6464 177.7052 173.4 56.3372 -66.3112 -177.0458 -55.635 61.8976 59.7024 -178.8868 -61.3542 -56.579 64.8318 -177.6356 -91.8214 89.7121 27.3495 -151.117 149.7667 -28.6998 61.4668 -59.9075 -177.9457 -59.9639 178.6618 60.6236 -176.4493 62.1764 -55.8617 -116.7083 3.0632 122.761 62.9437 -177.2849 -57.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6632 LenP2D= 21406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.48D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00246 0.00303 0.00305 0.00376 0.00443 0.00687 0.00860 0.01291 0.01452 0.01601 0.01926 0.02161 0.02447 0.02542 0.03158 0.03431 0.03455 0.03674 0.03867 0.04251 0.04442 0.04796 0.04892 0.05186 0.05535 0.06110 0.06313 0.07211 0.07485 0.08165 0.08413 0.10998 0.12125 0.12210 0.13484 0.14877 0.15623 0.15930 0.15983 0.16004 0.16013 0.16035 0.16127 0.16373 0.16802 0.18040 0.18595 0.21682 0.21969 0.22220 0.22364 0.24597 0.24907 0.25022 0.25226 0.25643 0.26731 0.27715 0.28878 0.29238 0.30109 0.30837 0.32196 0.33819 0.33938 0.34003 0.34013 0.34088 0.34156 0.34202 0.34411 0.34447 0.34545 0.36664 0.38253 0.43844 0.44532 0.44823 0.45153 0.45319 0.45456 0.45489 0.46225 0.46962 0.50252 0.51621 0.68959 0.90692 0.91391 RFO step: Lambda=-1.51076930D-08. 1 2 0.00060859 0.00000040 0.00000020 0.00000010 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 2.36811 2.36544 2.77598 1.94449 1.94172 2.68437 2.68941 1.93689 2.79830 2.48170 2.65550 1.92470 1.92609 2.65377 1.92264 1.91932 2.93646 2.91107 2.09792 2.09137 2.95338 2.09890 2.91360 2.09438 2.08887 2.11063 2.10975 2.89295 2.09009 2.07755 2.09011 1.93863 1.96920 1.90889 2.24977 2.01251 2.02041 2.07460 2.00220 2.08291 2.05098 2.10412 2.08172 2.06175 1.96834 1.89313 1.93889 1.91968 1.87953 1.86140 1.93151 1.96208 1.88419 1.91234 1.88303 1.88832 1.94852 1.90951 1.91275 1.88717 1.92947 1.87470 1.91122 1.94094 1.95340 1.89194 1.89996 1.86467 2.16820 2.14104 1.97389 2.16325 2.15561 1.96432 2.09241 2.21290 1.97771 1.93831 1.89836 1.94046 1.90062 1.88551 1.89988 -1.15857 0.98608 3.06751 2.97400 -1.16453 0.91689 -0.00933 3.12118 -3.11541 0.01509 0.02562 -3.11777 3.13157 -0.01182 2.95874 -1.23393 0.85019 -2.99046 0.13086 0.04717 -3.07675 -2.52487 0.63439 -2.73038 0.39208 0.12250 -3.03823 -1.13629 2.97363 0.92153 0.99445 -1.17882 3.05227 3.03491 0.86164 -1.19045 -3.05966 -0.97143 1.07980 1.10780 -3.08715 -1.03591 -0.91420 1.17404 -3.05791 -0.29103 2.86145 1.86436 -1.26635 -2.37005 0.78243 1.07826 -1.04206 -3.06425 -1.02311 3.13976 1.11757 -3.07078 1.09209 -0.93010 -2.08961 0.00175 2.09350 1.05377 -3.13806 -1.04630 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00030 -0.00011 -0.00010 -0.00012 -0.00015 -0.00014 -0.00016 -0.00014 -0.00013 -0.00015 -0.00025 -0.00022 -0.00021 -0.00023 -0.00019 -0.00018 -0.00020 -0.00016 -0.00015 0.00009 0.00007 0.00009 0.00006 0.00009 0.00007 -0.00002 -0.00010 -0.00008 -0.00005 -0.00012 -0.00011 -0.00006 -0.00014 -0.00013 0.00004 0.00004 0.00003 0.00007 0.00007 0.00006 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00007 -0.00006 0.00003 -0.00004 -0.00006 0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00030 -0.00024 -0.00030 -0.00027 -0.00021 -0.00027 0.00060 0.00054 0.00044 0.00037 -0.00021 -0.00027 -0.00004 -0.00010 0.00039 0.00042 0.00040 -0.00017 0.00023 0.00030 -0.00005 0.00047 0.00012 0.00055 0.00093 0.00029 0.00066 0.00002 -0.00004 0.00001 0.00004 -0.00002 0.00003 0.00006 0.00000 0.00005 0.00021 0.00020 0.00020 0.00017 0.00017 0.00016 0.00017 0.00016 0.00016 0.00054 0.00061 0.00060 0.00066 0.00057 0.00064 0.00015 0.00009 0.00007 0.00016 0.00010 0.00009 0.00016 0.00009 0.00008 -0.00046 -0.00044 -0.00046 -0.00040 -0.00038 -0.00040 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00003 -0.00012 -0.00004 -0.00003 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00002 0.00000 0.00003 -0.00004 0.00018 0.00008 0.00010 0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00011 -0.00004 -0.00006 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00015 -0.00013 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00011 0.00001 -0.00007 -0.00002 0.00010 0.00002 0.00080 0.00076 0.00021 0.00017 -0.00047 -0.00056 0.00012 0.00003 0.00085 0.00088 0.00089 -0.00034 0.00024 0.00069 0.00019 0.00002 -0.00049 0.00047 0.00102 0.00041 0.00096 -0.00009 -0.00014 -0.00011 -0.00011 -0.00016 -0.00013 -0.00008 -0.00013 -0.00010 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00063 0.00067 0.00068 0.00072 0.00067 0.00071 0.00013 -0.00001 -0.00001 0.00012 -0.00003 -0.00002 0.00010 -0.00005 -0.00004 -0.00042 -0.00040 -0.00043 -0.00033 -0.00032 -0.00034 2.36810 2.36545 2.77597 1.94448 1.94173 2.68437 2.68936 1.93687 2.79829 2.48173 2.65538 1.92467 1.92605 2.65382 1.92264 1.91931 2.93644 2.91107 2.09792 2.09138 2.95346 2.09890 2.91359 2.09438 2.08887 2.11066 2.10972 2.89298 2.09009 2.07754 2.09011 1.93864 1.96920 1.90881 2.24975 2.01252 2.02044 2.07456 2.00238 2.08299 2.05109 2.10414 2.08172 2.06171 1.96833 1.89316 1.93892 1.91966 1.87951 1.86140 1.93150 1.96207 1.88420 1.91245 1.88299 1.88826 1.94852 1.90950 1.91273 1.88719 1.92945 1.87472 1.91121 1.94108 1.95327 1.89189 1.90000 1.86467 2.16820 2.14103 1.97390 2.16328 2.15557 1.96433 2.09243 2.21288 1.97773 1.93833 1.89836 1.94045 1.90062 1.88551 1.89986 -1.15868 0.98609 3.06744 2.97398 -1.16444 0.91692 -0.00853 3.12194 -3.11520 0.01527 0.02515 -3.11832 3.13169 -0.01179 2.95959 -1.23305 0.85108 -2.99080 0.13110 0.04786 -3.07656 -2.52486 0.63391 -2.72991 0.39309 0.12291 -3.03727 -1.13638 2.97348 0.92142 0.99434 -1.17898 3.05214 3.03483 0.86151 -1.19056 -3.05971 -0.97145 1.07980 1.10775 -3.08717 -1.03593 -0.91422 1.17404 -3.05791 -0.29040 2.86212 1.86504 -1.26563 -2.36938 0.78314 1.07839 -1.04208 -3.06426 -1.02299 3.13973 1.11755 -3.07069 1.09204 -0.93015 -2.09003 0.00135 2.09308 1.05343 -3.13837 -1.04664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.002487 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.428141e-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 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 15 15 15 12 13 9 23 24 12 13 25 11 14 14 29 30 14 31 32 9 10 16 17 12 18 11 19 20 21 22 15 26 27 28 1.2531 1.2517 1.469 1.029 1.0275 1.4205 1.4232 1.025 1.4808 1.3133 1.4052 1.0185 1.0192 1.4043 1.0174 1.0157 1.5539 1.5405 1.1102 1.1067 1.5629 1.1107 1.5418 1.1083 1.1054 1.1169 1.1164 1.5309 1.106 1.0994 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 23 12 12 13 11 14 14 29 14 14 31 9 9 9 10 10 16 3 3 3 8 8 12 8 8 8 11 11 19 5 5 5 10 10 21 1 1 4 2 2 4 5 5 6 13 13 13 26 26 27 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 23 24 24 13 25 25 14 29 30 30 31 32 32 10 16 17 16 17 17 8 12 18 12 18 18 11 19 20 19 20 20 10 21 22 21 22 22 4 9 9 4 15 15 6 7 7 26 27 28 27 28 28 111.0753 112.8266 109.3711 128.9022 115.3086 115.7609 118.8657 114.7177 119.342 117.5128 120.5574 119.2736 118.1294 112.7778 108.4685 111.0901 109.9895 107.689 106.6506 110.6676 112.4189 107.9559 109.5689 107.8896 108.1927 111.6418 109.4067 109.5925 108.1266 110.5504 107.4127 109.5049 111.2075 111.9217 108.4001 108.8594 106.8378 124.2285 122.6727 113.0956 123.9451 123.5076 112.5473 119.8864 126.79 113.3147 111.057 108.768 111.1801 108.8977 108.0318 108.8549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 24 13 13 25 25 12 12 25 25 14 14 14 11 11 29 29 30 30 31 31 32 32 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 3 3 8 8 18 18 8 8 8 19 19 19 20 20 20 2 2 2 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 8 12 18 8 12 18 1 9 1 9 2 15 2 15 10 21 22 6 7 5 7 5 7 5 6 5 6 3 12 18 3 12 18 3 12 18 11 19 20 11 19 20 11 19 20 1 4 1 4 1 4 5 21 22 5 21 22 5 21 22 26 27 28 26 27 -66.381 56.4983 175.7554 170.3978 -66.7229 52.5342 -0.5347 178.8302 -178.5001 0.8648 1.4679 -178.635 179.4256 -0.6773 169.5233 -70.6989 48.7126 -171.3407 7.498 2.7026 -176.2846 -144.6647 36.3481 -156.4393 22.4643 7.0186 -174.0778 -65.1044 170.3762 52.7998 56.9779 -67.5415 174.8821 173.8878 49.3683 -68.208 -175.3059 -55.659 61.8682 63.4725 -176.8806 -59.3534 -52.3796 67.2673 -175.2055 -16.675 163.9488 106.8197 -72.5565 -135.7937 44.8301 61.7797 -59.7057 -175.5686 -58.6199 179.8948 64.0318 -175.9428 62.5719 -53.291 -119.726 0.1002 119.949 60.3764 -179.7974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1178999999999 AuxInfo=1/0/N:15,10,8,11,13,9,12,14,3,6,7,5,4,2,1/E:(10,11)/CRV:5.3,7.3,8.3,12.2,14.1,15.1/rA:32O1O1NNN2NNCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s5s10;s1s4s9;s2s4;s5s6s7;s13;s8;s8;s9;s10;s10;s11;s11;s3;s3;s4;s15;s15;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810920 0.000000 3.137053 5.014816 0.000000 2.331032 2.337360 3.104660 0.000000 5.444423 7.832567 5.240732 6.352742 0.000000 7.091643 9.265263 7.469234 8.110244 2.317687 0.000000 7.420324 9.977336 7.161375 8.631488 2.401976 2.279176 0.000000 2.861055 5.357194 2.446316 3.723430 2.974742 5.088153 5.046625 0.000000 2.422605 4.404676 1.463507 2.426338 4.360657 6.442688 6.529899 1.535493 0.000000 4.370920 6.786760 3.001576 4.918737 2.447042 4.762296 4.314565 1.535490 2.545753 0.000000 5.288570 7.857719 4.409206 6.204483 1.463711 3.638724 2.809395 2.543634 3.907869 1.525146 0.000000 1.229425 2.916398 2.383203 1.396589 5.312122 7.138254 7.477661 2.544086 1.525695 3.908681 5.086036 0.000000 2.900216 1.227901 4.371613 1.393409 7.487911 9.065450 9.746744 4.947391 3.767786 6.241357 7.452387 2.472040 0.000000 6.505764 8.908602 6.474891 7.571162 1.296669 1.374968 1.377064 4.192073 5.627045 3.647268 2.352157 6.501655 8.649094 0.000000 4.369058 2.394264 5.288046 2.403138 8.542808 10.105370 10.879028 6.093970 4.782960 7.229008 8.525261 3.747552 1.505256 9.732979 0.000000 2.695977 5.452670 2.689459 4.156122 3.353698 5.349209 5.061726 1.098091 2.181304 2.165565 2.784998 2.803859 5.251034 4.397174 6.541538 0.000000 2.918444 5.236784 3.381896 3.822018 2.615149 4.425258 4.841520 1.097198 2.149082 2.171283 2.768097 2.739483 4.908507 3.777651 6.059141 1.754795 0.000000 3.248349 4.729514 2.103801 2.508086 4.475505 6.497246 6.763457 2.164913 1.095839 2.748196 4.162323 2.161517 3.878009 5.767965 4.606565 3.080855 2.517197 0.000000 4.846561 6.959829 3.343785 4.919851 2.688026 4.866666 4.708037 2.161566 2.747068 1.097177 2.152046 4.164126 6.265808 3.902140 7.069198 3.068139 2.528315 2.493254 0.000000 4.731156 7.149709 2.690554 5.220839 3.383256 5.686927 4.890185 2.172897 2.810752 1.095937 2.140744 4.235364 6.571283 4.468517 7.526881 2.512060 3.079175 3.107303 1.765185 0.000000 5.219919 7.944237 4.559381 6.491295 2.114012 3.981788 2.805091 2.779429 4.216432 2.152132 1.096749 5.238235 7.677192 2.678930 8.870128 2.569711 3.098079 4.714903 3.056628 2.476588 0.000000 6.289918 8.817963 5.009983 7.031357 2.112249 3.963845 2.760398 3.475544 4.681708 2.139608 1.096783 5.987589 8.331460 2.655161 9.320413 3.766060 3.774469 4.802102 2.464319 2.420148 1.780726 0.000000 2.942355 5.047718 1.019188 3.519359 5.466244 7.652898 7.199714 2.657950 2.053181 3.359937 4.567713 2.580732 4.627853 6.621018 5.705794 2.465434 3.620048 2.955167 3.961367 2.977531 4.470136 5.233478 0.000000 3.436841 4.741039 1.019196 2.818340 6.158554 8.361181 8.147864 3.342438 2.049585 3.927615 5.381958 2.549155 3.981206 7.416165 4.701867 3.626302 4.164777 2.408345 4.102624 3.606728 5.574980 5.945861 1.636140 0.000000 3.205132 3.205359 3.065220 1.017053 6.454785 8.285959 8.781945 3.928604 2.500063 4.868596 6.255738 2.075792 2.069545 7.715589 2.474726 4.547033 4.103879 2.187278 4.676707 5.114994 6.677558 6.966395 3.725063 2.636273 0.000000 4.765141 3.079698 5.573312 2.693961 8.301566 9.752132 10.681910 6.115234 4.875286 7.149017 8.411222 4.028558 2.138616 9.472195 1.093564 6.712937 5.959561 4.482917 6.843830 7.549267 8.873552 9.166386 6.127802 5.068387 2.531703 0.000000 5.005940 2.525877 6.246724 3.335384 9.443516 10.908004 11.756375 7.013726 5.757710 8.222075 9.476175 4.586637 2.138529 10.598448 1.093524 7.380503 6.926186 5.654077 8.104215 8.533500 9.771298 10.310595 6.568706 5.652564 3.545762 1.780726 0.000000 4.760147 3.113711 5.066209 2.656583 8.870020 10.598754 11.196169 6.284207 4.841067 7.296399 8.689484 4.001631 2.141142 10.109789 1.093726 6.737290 6.425306 4.635229 7.118446 7.446741 9.041193 9.409806 5.523576 4.315256 2.459223 1.786602 1.779131 0.000000 6.794702 8.744745 7.396985 7.661364 2.565348 1.014276 3.228061 5.010200 6.230806 4.876828 4.017137 6.804927 8.539177 2.087871 9.514459 5.389110 4.188740 6.196461 4.854567 5.895494 4.473089 4.466354 7.650403 8.221397 7.834816 9.096124 10.283937 10.070440 0.000000 7.998289 10.179088 8.423376 9.098058 3.238393 1.013963 2.452487 6.043552 7.429732 5.678715 4.443913 8.106073 10.026389 2.092152 11.081175 6.226853 5.400478 7.506562 5.811009 6.549490 4.674585 4.649733 8.564934 9.333243 9.293291 10.724433 11.862607 11.594473 1.732881 0.000000 8.277892 10.803115 8.162754 9.544905 3.293780 2.444726 1.014380 6.008863 7.501122 5.323819 3.823134 8.392795 10.619426 2.089026 11.760223 5.991538 5.730464 7.726946 5.682818 5.900742 3.768171 3.723078 8.179752 9.150197 9.718216 11.539719 12.613314 12.118904 3.458991 2.179361 0.000000 7.418903 10.079221 6.843204 8.648748 2.719234 3.233333 1.013740 4.952592 6.412187 4.074042 2.563438 7.453141 9.820880 2.101091 10.967793 4.878315 4.969896 6.711600 4.582985 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6.546330 8.309909 7.824319 1.742215 0.000000 9.373373 10.231513 8.312182 8.378710 3.300981 2.546067 1.017417 6.120412 7.587655 5.322536 3.833121 8.466137 9.285738 2.111875 9.225493 6.263774 5.765457 7.687081 5.547241 5.934985 3.968464 3.585805 8.504412 9.241611 7.722218 8.315730 10.095170 9.436275 3.541360 2.512030 0.000000 8.232037 9.498754 6.988085 7.615385 2.695141 3.280564 1.015658 4.972792 6.466265 4.126754 2.592852 7.438464 8.649592 2.097268 8.871980 4.950658 4.872308 6.724347 4.614001 4.557672 2.441475 2.365300 7.076016 7.954864 7.088071 8.079646 9.792209 9.138016 4.113027 3.559342 1.743867 0.000000 0.7467388 0.2439736 0.1926797 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6808 LenP2D= 21927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.55D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -737.831485416122 -737.960314221150 -0.128828805028 -738.109679211020 -0.149364989870 -737.158567831622 0.951111379398 -738.242041521289 -1.083473689667 -738.303357799159 -0.061316277870 -738.315890554242 -0.012532755083 -738.316522210801 -0.000631656558 -738.316553432232 -0.000031221432 -738.316557907141 -0.000004474909 -738.316517514596 0.000040392546 -738.316517430483 0.000000084113 -738.316517705880 -0.000000275398 -738.316517751288 -0.000000045407 -738.316517754595 -0.000000003307 -738.316517754637 -0.000000000042 -738.316517754661 -0.000000000024 -738.316517754670 -0.000000000008 -738.316517755 18 7.358120531196e+02 -3.691651632669e+03 1.234727883259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37435166e+00 7.88910988e-01 -1.44994782e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001602776 -0.012991232 0.036182672 -0.000648822 -0.017936013 0.033673161 -0.005744006 0.018306743 -0.004072151 -0.002668951 0.002669227 0.002917068 -0.012850752 0.000985377 -0.004196005 0.007285011 -0.027435657 -0.007075723 0.019662700 0.016359764 0.012465745 -0.001231491 -0.001676534 -0.007474818 0.011302188 -0.005465074 0.010824313 -0.003240595 -0.000656700 0.002437528 -0.005476778 -0.006967909 -0.007070773 0.023140628 -0.000532158 -0.026169086 -0.015436959 0.005019550 -0.022457726 -0.003929767 -0.007878541 -0.003695654 -0.006413166 -0.000831583 -0.004213346 -0.003306169 0.000728902 0.006428034 0.004577556 -0.004400897 -0.001549196 0.001598044 0.002053629 -0.008310183 0.001420923 -0.001182405 -0.006856994 -0.003942242 0.006807924 0.001062163 0.000696266 0.004941502 0.012478512 0.007718361 0.010338836 -0.003088003 0.006105668 0.001867722 0.010849570 -0.008515036 0.010222619 -0.006023351 0.001110690 0.000769130 -0.004818519 0.000610957 -0.001806525 -0.008675094 -0.002443089 -0.002069501 0.000989873 -0.003366383 0.006719013 -0.004891844 -0.004156082 0.004342435 0.000182673 0.000926998 -0.001199527 0.000024838 0.002061819 0.000472431 0.000998019 -0.003244743 0.000425452 -0.000875703 0.036182672 0.009723768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.336690207949 -738.336705488288 -0.000015280339 -738.336704588887 0.000000899401 -738.336705696257 -0.000001107370 -738.336705706699 -0.000000010442 -738.336705711369 -0.000000004670 -738.336705711496 -0.000000000128 -738.336705711573 -0.000000000077 -738.336705711547 0.000000000026 -738.336705712 9 7.348726834278e+02 -3.689574543116e+03 1.234132209303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.748936 -18.747915 -14.046522 -14.014571 -14.005065 -13.972732 -13.956489 -10.018552 -10.007490 -9.995706 -9.941337 -9.915249 -9.911223 -9.891120 -9.881215 -0.970236 -0.949055 -0.890489 -0.853929 -0.807590 -0.796589 -0.786099 -0.704238 -0.689666 -0.648662 -0.600815 -0.559955 -0.540168 -0.520427 -0.516984 -0.492155 -0.481045 -0.454840 -0.446271 -0.429338 -0.421602 -0.416943 -0.412254 -0.403309 -0.383729 -0.372295 -0.368425 -0.359049 -0.351080 -0.348223 -0.335330 -0.323676 -0.317178 -0.293315 -0.290300 -0.283815 -0.245680 -0.225895 -0.224421 -0.199633 -0.193398 -0.180815 -0.179599 -0.067313 -0.004375 0.012869 0.040027 0.043090 0.069566 0.076525 0.093564 0.102661 0.105426 0.114450 0.118323 0.124491 0.130167 0.138444 0.144531 0.158189 0.164835 0.169998 0.170692 0.174427 0.182195 0.183509 0.187759 0.203850 0.212764 0.221654 0.225158 0.240368 0.246355 0.254393 0.258308 0.268819 0.274486 0.284202 0.291553 0.300621 0.311429 0.324707 0.334877 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N N N N C C C C C C C C H H H H H H H H H H H H H H H H H -0.179916 -0.186453 -0.554939 -0.404044 -0.124218 -0.634292 -0.658148 -0.397330 -0.261681 -0.368462 -0.462482 0.203129 0.258371 0.215498 -0.800797 0.204333 0.232497 0.219567 0.189847 0.231511 0.193765 0.207151 0.276043 0.277183 0.323708 0.239362 0.268820 0.237301 0.312787 0.293388 0.310253 0.338249 0.00000 2.69923208e+00 -9.84690350e-01 -1.42739186e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8608 -2.5028 -3.6281 8.1546 -92.2525 -81.4781 -91.5969 -6.4769 20.3092 4.4799 -3.8100 6.9644 -3.1544 -6.4769 20.3092 4.4799 300.7056 -94.9171 13.5609 17.5900 -52.4279 -43.0463 6.8949 -16.9140 -8.9342 5.0937 -4702.8452 -1504.6301 -418.2187 -33.6382 448.4508 0.0862 -171.4069 186.0452 -220.6216 -925.1285 -977.6584 -320.6786 -30.2590 35.1500 85.0642 0 -738.3367057 4.462E-9 1.049E-5 -2.832627,5.1778552,-2.3452282,-4.815382,15.0994134,3.3306739 C01 [X(C8H17N5O2)] 2.6992321 -0.9846903 -1.4273919 @ -0.000000034 -0.000005234 0.000008703 -0.000006588 -0.000002513 -0.000000251 0.000014592 -0.000009950 -0.000009266 0.000017799 -0.000002454 0.000018536 0.000001523 -0.000005105 -0.000023408 -0.000018440 -0.000002166 0.000039390 0.000027541 -0.000000564 0.000022073 -0.000001360 0.000002758 0.000004092 0.000006539 0.000009642 -0.000008274 -0.000001068 -0.000008033 -0.000000306 -0.000002438 0.000012461 0.000021360 -0.000025660 -0.000009541 -0.000015262 0.000005602 0.000010842 -0.000003757 -0.000008048 0.000003384 -0.000050304 -0.000000608 -0.000006116 -0.000001300 0.000000816 0.000001837 -0.000001994 -0.000001330 -0.000000145 -0.000002912 -0.000001428 -0.000003479 0.000000501 -0.000002657 0.000002019 0.000000850 0.000000740 -0.000000029 -0.000001441 0.000002267 0.000007499 0.000003325 -0.000005114 -0.000009794 -0.000005210 -0.000007141 0.000003651 0.000001660 -0.000008417 0.000001512 0.000002849 0.000001680 -0.000004678 0.000002173 0.000002689 0.000000064 -0.000000950 0.000003278 -0.000002013 0.000001231 -0.000002304 -0.000002338 0.000000130 0.000009217 0.000003030 0.000000194 0.000002490 0.000011238 -0.000003134 0.000000539 0.000009198 -0.000005663 -0.000004675 -0.000004984 0.000006364 198.1178999999999 AuxInfo=1/0/N:15,10,8,11,13,9,12,14,3,6,7,5,4,2,1/E:(10,11)/CRV:5.3,7.3,8.3,12.2,14.1,15.1/rA:32O1O1NNN2NNCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s5s10;s1s4s9;s2s4;s5s6s7;s13;s8;s8;s9;s10;s10;s11;s11;s3;s3;s4;s15;s15;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000115829 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H17N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.1178999999999 0 1 AuxInfo=1/0/N:15,10,8,11,13,9,12,14,3,6,7,5,4,2,1/E:(10,11)/CRV:5.3,7.3,8.3,12.2,14.1,15.1/rA:32O1O1NNN2NNCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s5s10;s1s4s9;s2s4;s5s6s7;s13;s8;s8;s9;s10;s10;s11;s11;s3;s3;s4;s15;s15;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29157.inp" -scrdir="/scratch/" chk=000115829-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 000115829 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000141 0.000039 0.075624 0.019697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.185436e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.2329375215 184 428 184 58 58 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1178999999999 AuxInfo=1/0/N:15,10,8,11,13,9,12,14,3,6,7,5,4,2,1/E:(10,11)/CRV:5.3,7.3,8.3,12.2,14.1,15.1/rA:32O1O1NNN2NNCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s5s10;s1s4s9;s2s4;s5s6s7;s13;s8;s8;s9;s10;s10;s11;s11;s3;s3;s4;s15;s15;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.937725 0.000000 2.837267 5.477873 0.000000 2.364494 2.362579 3.761109 0.000000 6.232156 7.177516 5.303720 5.153432 0.000000 8.103336 8.375322 7.563987 6.617736 2.353383 0.000000 8.390584 9.362552 7.336168 7.495716 2.430167 2.347090 0.000000 3.430295 5.171852 2.486736 3.110721 2.981795 5.167054 5.140325 0.000000 2.475372 4.532263 1.468987 2.490401 4.374541 6.477029 6.628494 1.553905 0.000000 4.830519 6.635394 3.063539 4.436227 2.468713 4.796180 4.388873 1.540471 2.577051 0.000000 5.954936 7.489258 4.495643 5.399463 1.480798 3.705918 2.878646 2.549926 3.942995 1.541811 0.000000 1.253149 3.015084 2.520238 1.420509 5.231292 7.070841 7.510077 2.546368 1.562862 3.931822 5.082651 0.000000 3.020005 1.251736 5.055019 1.423176 6.194061 7.335314 8.446423 4.420678 3.878951 5.788603 6.616953 2.565623 0.000000 7.439904 8.187645 6.590595 6.289260 1.313259 1.405230 1.404315 4.256158 5.679403 3.692796 2.407286 6.465136 7.204371 0.000000 4.502341 2.454828 6.203830 2.457615 6.317497 7.005225 8.497456 5.203095 4.877845 6.388121 7.037664 3.843079 1.530883 7.164788 0.000000 3.352869 5.302686 2.701213 3.599359 3.420904 5.564678 5.250659 1.110171 2.177170 2.185126 2.828406 2.827172 4.762791 4.561573 5.699250 0.000000 3.733396 4.806952 3.446961 2.755734 2.537791 4.428635 4.830517 1.106707 2.208405 2.152646 2.701962 2.717164 3.918622 3.748544 4.457480 1.778025 0.000000 3.241904 4.854097 2.097031 2.636378 4.451734 6.431933 6.790410 2.169929 1.110688 2.743499 4.161834 2.181761 4.024616 5.749558 4.778163 3.080770 2.575346 0.000000 5.215039 6.792546 3.403037 4.464727 2.682534 4.786655 4.714827 2.176224 2.785223 1.108298 2.160735 4.168864 5.824210 3.873227 6.251413 3.097599 2.528363 2.488015 0.000000 5.016804 7.201011 2.749941 5.078786 3.432032 5.757381 5.014440 2.176447 2.836210 1.105383 2.189879 4.305223 6.467091 4.553708 7.222775 2.512441 3.071708 3.096009 1.784214 0.000000 5.932265 7.589039 4.647998 5.701754 2.153326 4.166862 2.970588 2.776026 4.245403 2.170662 1.116899 5.245134 6.854735 2.821300 7.408391 2.593858 3.018421 4.718900 3.078807 2.528475 0.000000 6.901297 8.532982 5.117015 6.373922 2.161849 4.000428 2.781091 3.505413 4.747514 2.176332 1.116430 6.025194 7.631108 2.689315 8.006388 3.811412 3.746865 4.836129 2.510451 2.475393 1.793394 0.000000 2.655065 5.508701 1.028977 4.093657 5.619213 7.886715 7.501545 2.759895 2.074562 3.497898 4.744582 2.721626 5.268721 6.856353 6.542235 2.542018 3.732063 2.969885 4.084660 3.115096 4.651312 5.423046 0.000000 2.983596 5.567237 1.027516 4.025642 6.188584 8.406995 8.280922 3.400478 2.094001 3.938996 5.427934 2.823527 5.226916 7.490369 6.402844 3.690335 4.265288 2.383292 4.082518 3.597676 5.649532 5.990846 1.678082 0.000000 3.228515 3.231097 3.945055 1.024956 4.498027 5.864402 6.886471 2.902641 2.524064 3.996400 4.892146 2.076826 2.084206 5.613692 2.504249 3.639773 2.364743 2.349705 3.840699 4.774545 5.363337 5.809741 4.446778 4.277725 0.000000 4.896777 3.175495 6.361813 2.751800 5.580839 6.037913 7.634567 4.936872 4.947803 6.035001 6.462885 4.114526 2.187150 6.302263 1.106029 5.422264 4.026868 4.885461 5.931893 6.967806 6.827492 7.431990 6.682762 6.718729 2.541943 0.000000 5.148881 2.575618 7.132471 3.384370 7.295326 7.828914 9.392474 6.206924 5.862194 7.443890 8.053388 4.688344 2.152965 8.073924 1.099392 6.611801 5.460153 5.815897 7.342624 8.267861 8.365846 9.043335 7.400044 7.287268 3.577226 1.794328 0.000000 4.914106 3.178056 6.273938 2.750488 6.487703 7.174993 8.738715 5.431505 4.961753 6.453370 7.201233 4.125218 2.188707 7.365135 1.106036 6.099471 4.741594 4.616287 6.131498 7.276914 7.717165 8.081632 6.767372 6.367199 2.545725 1.789960 1.793854 0.000000 7.681270 7.711650 7.327758 5.980858 2.495106 1.018509 3.255438 4.961556 6.119280 4.765883 3.960968 6.596044 6.620689 2.051578 6.160011 5.489024 4.099188 5.978409 4.619412 5.810624 4.540928 4.392753 7.721185 8.102049 5.173527 5.192377 6.976690 6.271252 0.000000 8.804783 8.940376 8.414745 7.348173 3.207048 1.019242 2.580850 5.973172 7.329829 5.675659 4.485511 7.830155 7.954925 2.101716 7.572529 6.249511 5.209236 7.355438 5.754692 6.607845 4.768570 4.761566 8.664161 9.286329 6.649022 6.546330 8.309909 7.824319 1.742215 0.000000 9.373374 10.231513 8.312182 8.378710 3.300981 2.546068 1.017417 6.120413 7.587656 5.322536 3.833121 8.466137 9.285739 2.111876 9.225493 6.263774 5.765458 7.687081 5.547241 5.934985 3.968465 3.585805 8.504413 9.241612 7.722218 8.315730 10.095171 9.436275 3.541360 2.512030 0.000000 8.232038 9.498754 6.988085 7.615385 2.695140 3.280564 1.015658 4.972793 6.466265 4.126753 2.592852 7.438464 8.649592 2.097268 8.871980 4.950657 4.872308 6.724346 4.614001 4.557671 2.441475 2.365300 7.076016 7.954864 7.088071 8.079646 9.792210 9.138016 4.113027 3.559342 1.743867 0.000000 C8H17N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1178999999999 AuxInfo=1/0/N:15,10,8,11,13,9,12,14,3,6,7,5,4,2,1/E:(10,11)/CRV:5.3,7.3,8.3,12.2,14.1,15.1/rA:32O1O1NNN2NNCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s5s10;s1s4s9;s2s4;s5s6s7;s13;s8;s8;s9;s10;s10;s11;s11;s3;s3;s4;s15;s15;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7467387 0.2439736 0.1926797 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= 7750 NPrTT= 39147 LenC2= 6808 LenP2D= 21927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.55D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -737.870998553289 -737.990491730193 -0.119493176904 -738.121152336775 -0.130660606581 -737.223699582431 0.897452754344 -738.271957632390 -1.048258049959 -738.317167089638 -0.045209457248 -738.335849740359 -0.018682650721 -738.336554491835 -0.000704751476 -738.336600915178 -0.000046423343 -738.336604766157 -0.000003850980 -738.336671834252 -0.000067068094 -738.336671620597 0.000000213655 -738.336671995854 -0.000000375258 -738.336672025979 -0.000000030125 -738.336672039482 -0.000000013503 -738.336672040416 -0.000000000933 -738.336672040546 -0.000000000131 -738.336672040552 -0.000000000006 -738.336672041 18 7.348728332773e+02 -3.689574907586e+03 1.234132464747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023846. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.38D-15 1.01D-09 XBig12= 1.78D+02 6.27D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.38D-15 1.01D-09 XBig12= 8.49D+01 1.74D+00. 96 vectors produced by pass 2 Test12= 7.38D-15 1.01D-09 XBig12= 1.31D-01 3.64D-02. 96 vectors produced by pass 3 Test12= 7.38D-15 1.01D-09 XBig12= 5.78D-05 5.93D-04. 55 vectors produced by pass 4 Test12= 7.38D-15 1.01D-09 XBig12= 3.62D-09 6.30D-06. 4 vectors produced by pass 5 Test12= 7.38D-15 1.01D-09 XBig12= 3.72D-13 5.92D-08. 1 vectors produced by pass 6 Test12= 7.38D-15 1.01D-09 XBig12= 1.47D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.518 5.675 149.105 2.992 6.010 94.957 238.597 20.440 232.008 20.270 18.645 173.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1413.500S 2017-08-29T02:18:59.000+02:00 -18.74892 -18.74792 -14.04651 -14.01458 -14.00506 -13.97273 -13.95649 -10.01854 -10.00749 -9.99570 -9.94134 -9.91524 -9.91122 -9.89112 -9.88121 -0.97023 -0.94905 -0.89049 -0.85392 -0.80759 -0.79659 -0.78610 -0.70423 -0.68966 -0.64866 -0.60081 -0.55995 -0.54017 -0.52042 -0.51698 -0.49216 -0.48104 -0.45484 -0.44627 -0.42934 -0.42160 -0.41694 -0.41225 -0.40331 -0.38373 -0.37229 -0.36842 -0.35905 -0.35107 -0.34822 -0.33533 -0.32368 -0.31717 -0.29331 -0.29030 -0.28381 -0.24567 -0.22589 -0.22442 -0.19963 -0.19340 -0.18081 -0.17960 -0.06731 -0.00437 0.01287 0.04003 0.04309 0.06957 0.07653 0.09357 0.10266 0.10543 0.11446 0.11833 0.12450 0.13018 0.13845 0.14454 0.15820 0.16486 0.17001 0.17071 0.17443 0.18220 0.18351 0.18776 0.20388 0.21277 0.22169 0.22518 0.24037 0.24640 0.25442 0.25833 0.26883 0.27456 0.28423 0.29158 0.30068 0.31145 0.32473 0.33491 0.35161 0.36006 0.36771 0.37927 0.38021 0.39102 0.40024 0.41996 0.42621 0.42875 0.44388 0.45647 0.46118 0.48565 0.48901 0.49593 0.49932 0.51291 0.52526 0.54456 0.54959 0.56451 0.56611 0.59384 0.60408 0.61566 0.65485 0.67121 0.68975 0.69987 0.72213 0.74417 0.75690 0.76307 0.77174 0.79665 0.80176 0.81818 0.83677 0.86999 0.88066 0.91149 0.92729 0.93662 0.94505 0.95798 0.96639 0.98430 0.99579 1.01366 1.01616 1.04167 1.05248 1.05930 1.08461 1.10275 1.11029 1.12716 1.14933 1.18065 1.22012 1.28159 1.30690 1.33485 1.36560 1.41418 1.41903 1.47333 1.49693 1.63889 1.68227 22.39203 22.39254 22.44702 22.55887 22.59469 22.60886 22.65650 22.69057 31.42000 31.45910 31.48667 31.49030 31.56495 41.52811 41.54235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N N N N C C C C C C C C H H H H H H H H H H H H H H H H H -0.179937 -0.186549 -0.554897 -0.404117 -0.124288 -0.634283 -0.658205 -0.397510 -0.261585 -0.368258 -0.462472 0.203072 0.258578 0.215569 -0.800698 0.204358 0.232506 0.219547 0.189811 0.231477 0.193748 0.207148 0.276036 0.277174 0.323688 0.239339 0.268794 0.237266 0.312794 0.293378 0.310268 0.338250 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 N N C C C C C C C C -0.179937 -0.186549 -0.001687 -0.080429 -0.124288 -0.028110 -0.009687 0.039354 -0.042038 0.053029 -0.061576 0.203072 0.258578 0.215569 -0.055300 0.00000 2.89877828e+00 9.98020461e-01 9.45613264e-01 1.53517627e+02 5.67517010e+00 1.49104912e+02 2.99155913e+00 6.01030603e+00 9.49566323e+01 -7.8803 -4.7074 -0.0009 -0.0007 -0.0004 2.8003 17.5405 26.3965 32.3873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4819 26.3824 32.3803 37.5153 47.8081 59.8649 94.6961 103.1482 145.3325 155.6168 170.6825 189.3266 203.7854 248.8457 277.6878 313.7937 320.6328 355.2043 371.0640 397.5191 428.8456 434.2543 468.6689 488.7652 540.4460 545.9461 563.9645 574.2230 673.8845 677.0759 678.5578 721.2111 762.4199 777.5871 849.7206 870.4117 888.5509 895.7879 944.8493 967.1186 996.4957 1018.9468 1031.1873 1033.2452 1043.9492 1087.4242 1122.3199 1140.4321 1152.1261 1176.8356 1202.1470 1210.7538 1247.2111 1253.0463 1296.8218 1304.4136 1346.5602 1358.6822 1359.5234 1374.9847 1410.3459 1424.2227 1456.2853 1456.8895 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