Gaussian 09 GINC-KIMIK2027 CBGUSER 000200390 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.1775999999998 1 1 AuxInfo=1/0/N:23,21,20,19,18,10,11,22,9,16,15,14,17,13,12,8,7,6,5,2,3,4,1,34/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,19.1,20.1,24.2/rA:37OO1OOO1NN2N1CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH2HHH/rB:;;;;;;s7;s6;s9;s9;s1s6;s2s6;s12;s13s14;s4s10;s3s5s11;s14;s15;s18;s19s20;s7s16;s3;s9;s10;s10;s11;s11;s18;s19;s20;s21;s22;s1s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1085.inp" -scrdir="/scratch/" chk=000200390.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200390 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 4 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 13 14 14 15 16 18 18 19 19 20 20 21 22 23 23 23 12 34 13 17 23 16 34 17 9 12 13 8 22 10 11 24 16 25 26 17 27 28 14 15 15 18 19 22 20 29 21 30 21 31 32 33 35 36 37 1.2519 1.2996 1.1923 1.3616 1.4603 1.2757 1.2471 1.2091 1.4933 1.4092 1.4921 1.1169 1.3361 1.5443 1.5324 1.1338 1.4967 1.1217 1.1187 1.511 1.1221 1.115 1.4796 1.4916 1.4324 1.3774 1.3753 1.4164 1.4204 1.0938 1.4221 1.0941 1.386 1.0958 1.096 1.1039 1.0974 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 17 16 9 9 12 6 6 6 10 10 11 9 9 9 16 16 25 9 9 9 17 17 27 1 1 6 2 2 6 12 12 15 13 13 14 4 4 10 3 3 5 14 14 20 15 15 21 18 18 21 19 19 20 7 7 16 3 3 3 35 35 36 1 1 3 4 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 34 34 23 34 12 13 13 10 11 24 11 24 24 16 25 26 25 26 26 17 27 28 27 28 28 6 14 14 6 15 15 15 18 18 14 19 19 10 22 22 5 11 11 20 29 29 21 30 30 21 31 31 20 32 32 16 33 33 35 36 37 36 37 37 4 117.0345 117.0914 120.8289 121.8541 126.7319 110.2681 109.5218 111.7819 107.038 111.628 109.099 107.6162 114.0989 110.5414 109.8334 109.4834 110.1981 102.0133 111.5507 112.1919 111.0612 108.7045 109.2412 103.7736 124.2277 127.376 108.2736 121.9189 133.8468 104.1901 107.5645 130.9885 121.4464 109.663 129.3051 121.0295 123.3277 117.6318 119.0403 124.1136 108.431 127.454 117.4342 121.9034 120.6619 117.6165 121.9416 120.4416 121.1944 118.6661 120.1392 121.2786 118.596 120.1251 123.0174 117.3232 119.6593 102.1649 110.4301 108.6449 112.0619 111.8809 111.2545 159.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 8 8 7 7 22 22 29 29 -1 -2 180.5655 estimate D2E/DX2|estimate D2E/DX2 180.1655 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 34 34 12 23 23 17 17 17 34 34 16 12 12 12 13 13 13 9 9 13 13 9 9 12 12 6 6 6 11 11 11 24 24 24 6 6 6 10 10 10 24 24 24 9 9 25 25 26 26 9 9 27 27 28 28 1 1 6 6 2 2 6 6 12 12 18 18 12 12 15 15 13 13 14 14 4 4 10 10 14 14 29 29 15 15 30 30 18 18 31 31 1 1 1 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 12 12 34 17 17 23 23 23 16 16 34 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 6 14 4 5 11 35 36 37 10 22 1 10 11 24 10 11 24 1 14 1 14 2 15 2 15 16 25 26 16 25 26 16 25 26 17 27 28 17 27 28 17 27 28 4 22 4 22 4 22 3 5 3 5 3 5 15 18 15 18 14 19 14 19 13 19 13 19 20 29 20 29 21 30 21 30 7 33 7 33 21 31 21 31 20 32 20 32 19 32 19 32 -9.4071 166.0836 -90.2038 -2.2827 178.1193 167.1251 47.7632 -74.5097 7.3032 -172.8608 88.7998 94.1267 -141.6233 -24.021 -99.3309 24.9191 142.5213 -17.3668 166.4058 174.1017 -2.1258 16.0477 -166.0597 -176.1171 1.7755 -94.6428 29.2606 141.0648 141.0173 -95.0793 16.7249 22.2133 146.1166 -102.0791 67.8374 -54.4034 -170.0379 -169.1001 68.6591 -46.9754 -49.4172 -171.658 72.7075 22.3166 -157.5172 -102.154 78.0122 146.4135 -33.4203 163.6282 -15.9526 -72.146 108.2732 40.461 -139.1198 -174.4616 5.8268 1.613 -178.0985 176.7796 -3.7922 -0.7399 178.6883 -0.4866 -179.9702 179.2582 -0.2254 179.7862 0.0311 0.1086 -179.6465 -179.1902 0.5818 0.1814 179.9534 0.6778 -179.4511 -179.4789 0.3922 0.0384 -179.7829 179.7967 -0.0245 -0.0352 179.7503 -179.8108 -0.0253 -0.0768 -179.859 179.7418 -0.0404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11830 LenP2D= 37540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.27D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00196 0.00299 0.00489 0.00605 0.00944 0.01145 0.01293 0.01517 0.01621 0.01742 0.01840 0.01873 0.01927 0.01949 0.02011 0.02052 0.02106 0.02110 0.02160 0.02214 0.02237 0.02978 0.03769 0.03822 0.04168 0.04424 0.04602 0.05072 0.05387 0.05612 0.06665 0.06937 0.07810 0.09181 0.09341 0.09872 0.10188 0.10715 0.10993 0.11345 0.13063 0.14780 0.15977 0.16000 0.16000 0.16005 0.16037 0.16094 0.16293 0.16714 0.17298 0.19305 0.20747 0.21855 0.22001 0.22383 0.22640 0.23913 0.24382 0.24529 0.24852 0.25031 0.25066 0.25397 0.26264 0.26462 0.27269 0.28300 0.29943 0.30619 0.31160 0.31415 0.31734 0.31769 0.32071 0.32184 0.32524 0.33344 0.33964 0.34111 0.34134 0.34158 0.34193 0.34272 0.34351 0.34382 0.34470 0.37044 0.37089 0.40104 0.40743 0.41827 0.42483 0.43516 0.46389 0.47990 0.48983 0.53710 0.57787 0.72490 0.80969 0.97056 1.04742 1.70603 RFO step: Lambda=-1.33433290D-07. 1 2 3 0.00172494 0.00000274 0.00000000 0.00000225 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.44539 2.27979 2.35243 2.59985 2.81983 2.47101 2.30602 2.37215 2.81924 2.62186 2.78487 2.20172 2.54534 2.95068 2.92466 2.09366 2.88351 2.09381 2.08810 2.88702 2.08304 2.08903 2.77640 2.81293 2.68330 2.65153 2.64710 2.69348 2.68442 2.06710 2.68802 2.06750 2.67821 2.06787 2.06815 2.06074 2.07392 2.08216 2.08218 2.05606 2.03706 2.15792 2.13999 2.21526 1.91069 1.95668 1.96907 1.83056 1.93479 1.90939 1.85689 1.99348 1.91311 1.91585 1.89965 1.89140 1.84431 1.95568 1.96248 1.88958 1.90110 1.88167 1.86961 2.16509 2.21062 1.90689 2.16647 2.28164 1.83458 1.87424 2.28179 2.12695 1.89747 2.26816 2.11747 2.14163 2.08044 2.06108 2.17700 1.92074 2.18542 2.04410 2.11837 2.12069 2.04799 2.11525 2.11994 2.11384 2.08639 2.08295 2.11593 2.08536 2.08190 2.07720 2.03539 2.17059 1.82356 1.91844 1.91521 1.94529 1.94262 1.91677 2.99540 3.11585 3.13176 -0.36038 2.74062 -1.31565 -0.01510 3.13399 3.11226 1.02313 -1.08655 0.14860 -3.00190 1.42028 1.60863 -2.47538 -0.46161 -1.75277 0.44641 2.46017 -0.26239 2.91369 3.06515 -0.04195 0.26180 -2.91053 -3.07585 0.03501 -1.58315 0.55359 2.57197 2.48231 -1.66413 0.35425 0.43990 2.57663 -1.68817 1.02562 -1.12267 3.09848 -3.04668 1.08822 -0.97382 -0.97229 -3.12057 1.10057 0.40682 -2.72595 -1.73725 1.41316 2.54825 -0.58453 3.04450 -0.08955 -1.05613 2.09300 0.96697 -2.16708 -3.07391 0.04592 0.03206 -3.13130 3.09329 -0.03355 -0.01473 -3.14157 -0.00943 3.11893 -3.13160 -0.00324 -3.12512 0.02418 -0.00799 3.14131 3.13676 -0.00838 0.01152 -3.13362 0.03160 -3.11136 -3.11849 0.02173 0.01071 -3.13180 -3.13860 0.00208 -0.00872 3.13274 3.13643 -0.00529 -0.00246 3.13927 3.14005 -0.00142 0.00008 -0.00007 0.00001 0.00010 -0.00001 0.00004 0.00002 0.00004 0.00000 -0.00004 0.00003 0.00023 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00015 0.00002 0.00003 0.00020 -0.00004 0.00023 -0.00036 0.00032 -0.00031 0.00025 -0.00012 -0.00009 0.00003 0.00005 -0.00002 0.00008 -0.00007 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00008 0.00016 -0.00008 -0.00004 -0.00008 0.00012 0.00002 0.00008 -0.00010 0.00002 0.00008 -0.00011 -0.00003 -0.00010 0.00012 -0.00002 -0.00010 0.00013 0.00003 0.00004 -0.00007 0.00002 -0.00006 0.00003 -0.00007 0.00003 0.00004 -0.00021 -0.00003 0.00006 0.00027 0.00030 -0.00066 -0.00066 -0.00110 0.00166 0.00176 0.00173 -0.00040 -0.00074 0.00108 0.00038 0.00033 0.00057 -0.00022 -0.00028 -0.00004 -0.00048 -0.00051 0.00005 0.00002 0.00087 0.00062 0.00034 0.00009 0.00030 0.00018 0.00007 0.00038 0.00026 0.00014 0.00028 0.00016 0.00004 0.00047 0.00097 0.00113 0.00043 0.00092 0.00108 0.00029 0.00079 0.00095 -0.00005 0.00028 0.00016 0.00050 0.00008 0.00042 -0.00464 -0.00508 -0.00516 -0.00560 -0.00533 -0.00577 -0.00016 -0.00001 -0.00013 0.00002 -0.00045 -0.00040 -0.00017 -0.00011 0.00019 0.00014 0.00005 0.00000 -0.00023 -0.00009 -0.00006 0.00008 -0.00001 0.00001 0.00005 0.00007 -0.00002 0.00020 -0.00034 -0.00012 0.00007 0.00007 -0.00007 -0.00007 -0.00004 -0.00001 -0.00006 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 2.44546 2.27845 2.35232 2.59997 2.81989 2.47100 2.30699 2.37213 2.81923 2.62179 2.78503 2.20173 2.54529 2.95086 2.92461 2.09360 2.88343 2.09381 2.08807 2.88705 2.08310 2.08892 2.77629 2.81297 2.68326 2.65154 2.64706 2.69350 2.68448 2.06711 2.68810 2.06750 2.67819 2.06786 2.06814 2.06072 2.07392 2.08218 2.08220 2.05593 2.03694 2.15820 2.14006 2.21512 1.91067 1.95668 1.96902 1.83064 1.93478 1.90919 1.85708 1.99342 1.91296 1.91587 1.89967 1.89160 1.84427 1.95591 1.96213 1.88990 1.90080 1.88192 1.86949 2.16501 2.21066 1.90694 2.16645 2.28172 1.83451 1.87427 2.28177 2.12695 1.89748 2.26814 2.11747 2.14155 2.08060 2.06100 2.17696 1.92067 2.18554 2.04413 2.11844 2.12059 2.04801 2.11534 2.11983 2.11382 2.08630 2.08307 2.11591 2.08525 2.08202 2.07723 2.03543 2.17053 1.82358 1.91838 1.91524 1.94522 1.94265 1.91681 2.99519 3.11582 3.13182 -0.36011 2.74092 -1.31631 -0.01576 3.13289 3.11392 1.02489 -1.08482 0.14820 -3.00265 1.42136 1.60901 -2.47505 -0.46104 -1.75299 0.44613 2.46014 -0.26287 2.91319 3.06520 -0.04193 0.26267 -2.90991 -3.07551 0.03509 -1.58285 0.55377 2.57204 2.48269 -1.66388 0.35439 0.44017 2.57679 -1.68813 1.02609 -1.12169 3.09960 -3.04625 1.08915 -0.97274 -0.97200 -3.11978 1.10152 0.40677 -2.72567 -1.73709 1.41366 2.54833 -0.58411 3.03986 -0.09463 -1.06129 2.08740 0.96164 -2.17286 -3.07406 0.04591 0.03193 -3.13128 3.09284 -0.03395 -0.01490 3.14150 -0.00924 3.11907 -3.13155 -0.00324 -3.12535 0.02409 -0.00805 3.14139 3.13674 -0.00838 0.01157 -3.13355 0.03158 -3.11116 -3.11884 0.02160 0.01078 -3.13173 -3.13867 0.00201 -0.00876 3.13273 3.13637 -0.00533 -0.00248 3.13922 3.14003 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000023 0.008922 0.001725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892891e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 4 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 13 14 14 15 16 18 18 19 19 20 20 21 22 23 23 23 12 34 13 17 23 16 34 17 9 12 13 8 22 10 11 24 16 25 26 17 27 28 14 15 15 18 19 22 20 29 21 30 21 31 32 33 35 36 37 1.294 1.2064 1.2449 1.3758 1.4922 1.3076 1.2203 1.2553 1.4919 1.3874 1.4737 1.1651 1.3469 1.5614 1.5477 1.1079 1.5259 1.108 1.105 1.5277 1.1023 1.1055 1.4692 1.4885 1.4199 1.4031 1.4008 1.4253 1.4205 1.0939 1.4224 1.0941 1.4172 1.0943 1.0944 1.0905 1.0975 1.1018 1.1018 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 17 16 9 9 12 6 6 6 10 10 11 9 9 9 16 16 25 9 9 9 17 17 27 1 1 6 2 2 6 12 12 15 13 13 14 4 4 10 3 3 5 14 14 20 15 15 21 18 18 21 19 19 20 7 7 16 3 3 3 35 35 36 1 1 3 4 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 34 34 23 34 12 13 13 10 11 24 11 24 24 16 25 26 25 26 26 17 27 28 27 28 28 6 14 14 6 15 15 15 18 18 14 19 19 10 22 22 5 11 11 20 29 29 21 30 30 21 31 31 20 32 32 16 33 33 35 36 37 36 37 37 4 117.8036 116.715 123.6398 122.6126 126.9252 109.4746 112.1096 112.8195 104.8835 110.8556 109.3998 106.3919 114.218 109.613 109.77 108.8417 108.3695 105.671 112.0521 112.4421 108.2651 108.9252 107.8116 107.1207 124.0507 126.6595 109.2566 124.1296 130.7284 105.1135 107.3861 130.7371 121.8652 108.7171 129.9557 121.3219 122.7061 119.2007 118.0913 124.7326 110.0506 125.2153 117.1184 121.3734 121.5067 117.3411 121.1951 121.4634 121.1143 119.5415 119.3443 121.234 119.4821 119.2839 119.0148 116.6193 124.3659 104.4821 109.9182 109.7334 111.4569 111.3042 109.8229 171.6236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 8 7 22 29 -1 178.5251 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 34 34 12 23 23 17 17 17 34 34 16 12 12 12 13 13 13 9 9 13 13 9 9 12 12 6 6 6 11 11 11 24 24 24 6 6 6 10 10 10 24 24 24 9 9 25 25 26 26 9 9 27 27 28 28 1 1 6 6 2 2 6 6 12 12 18 18 12 12 15 15 13 13 14 14 4 4 10 10 14 14 29 29 15 15 30 30 18 18 31 1 1 1 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 12 12 34 17 17 23 23 23 16 16 34 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 6 14 4 5 11 35 36 37 10 22 1 10 11 24 10 11 24 1 14 1 14 2 15 2 15 16 25 26 16 25 26 16 25 26 17 27 28 17 27 28 17 27 28 4 22 4 22 4 22 3 5 3 5 3 5 15 18 15 18 14 19 14 19 13 19 13 19 20 29 20 29 21 30 21 30 7 33 7 33 21 31 21 31 20 32 20 32 19 32 19 -20.6481 157.0258 -75.3809 -0.8653 179.5643 178.3193 58.6209 -62.2545 8.5144 -171.9964 81.3761 92.1675 -141.8288 -26.4486 -100.4263 25.5773 140.9576 -15.034 166.9423 175.6202 -2.4035 14.9999 -166.7609 -176.2335 2.0058 -90.708 31.7181 147.3629 142.2261 -95.3478 20.2969 25.2041 147.6302 -96.725 58.7635 -64.324 177.5297 -174.5619 62.3506 -55.7957 -55.7082 -178.7957 63.058 23.309 -156.1855 -99.5372 80.9683 146.0037 -33.4908 174.4369 -5.131 -60.5119 119.9203 55.4031 -124.1647 -176.1218 2.631 1.8369 -179.4103 177.2326 -1.9223 -0.8441 180.0011 -0.5402 178.7014 -179.4275 -0.1858 -179.0561 1.3852 -0.4576 179.9837 179.7228 -0.4803 0.6599 -179.5433 1.8107 -178.2679 -178.6766 1.2449 0.6136 -179.4387 -179.8284 0.1193 -0.4996 179.4929 179.7042 -0.3033 -0.1407 179.8667 179.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.1775999999998 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4.656244 3.274005 1.375784 5.270785 1.255287 3.027485 7.279055 8.269358 2.550437 3.926166 1.527746 3.988379 3.272351 4.677720 4.327503 5.031932 0.000000 3.157959 4.877576 7.154196 5.454501 5.048783 3.702749 8.002735 8.580088 5.068889 5.931720 6.066111 2.611120 3.705194 1.403130 2.467516 6.149434 5.910510 0.000000 4.862993 3.203186 6.261785 6.733360 4.823233 3.730727 9.095134 9.932227 5.144235 6.060594 5.552721 3.666850 2.618408 2.458945 1.400784 6.905106 5.342991 2.888884 0.000000 4.548486 5.265869 7.801096 6.800810 5.820536 4.689326 9.300501 9.903974 6.137772 7.029040 6.952434 3.835276 4.268297 2.409108 2.800899 7.399220 6.679993 1.420532 2.474386 0.000000 5.233833 4.592033 7.415440 7.340971 5.726260 4.699703 9.780087 10.505019 6.168154 7.082245 6.738617 4.237463 3.852549 2.792736 2.411600 7.718768 6.441427 2.471269 1.422438 1.417246 0.000000 4.649088 6.311509 7.137136 2.357951 6.589625 4.749969 1.346935 2.511803 3.864833 2.531425 4.879014 5.111941 5.951269 6.459560 6.878970 1.425328 6.188887 7.474699 8.201754 8.714579 9.029086 0.000000 6.849825 4.972446 1.492189 7.626465 2.778239 5.336898 9.569326 10.537648 4.989767 6.305517 3.777420 6.160236 5.216065 6.540446 6.024108 7.411978 2.442378 7.587600 6.664769 8.093219 7.684847 8.492343 0.000000 2.577192 4.016731 3.953010 2.596216 2.745412 2.074195 4.810707 5.706789 1.107918 2.194262 2.142555 2.577442 3.402805 3.928425 4.291223 2.631909 2.713447 5.098099 5.663733 6.292491 6.525328 3.924352 5.031531 0.000000 3.859041 3.475767 5.446594 3.066269 4.932304 2.601886 4.180907 5.277700 2.197082 1.107994 3.103920 3.500509 3.324149 4.536723 4.448726 2.155924 4.462325 5.794900 5.654477 6.766040 6.706764 2.965490 6.818333 3.052872 0.000000 4.576638 4.284039 4.795466 3.298992 4.787772 3.412598 3.959371 5.110399 2.196868 1.104977 2.555976 4.420829 4.302312 5.660351 5.601915 2.147562 4.045692 6.965701 6.870592 8.024773 7.984013 2.638150 6.246371 2.780743 1.763527 0.000000 5.002596 2.380695 2.643110 5.026926 3.164379 2.863981 6.543478 7.661909 2.216493 2.856518 1.102295 4.226907 2.914296 4.986337 4.375960 4.326960 2.154400 6.380364 5.394837 7.113563 6.701277 5.263069 4.055915 3.088128 3.042437 2.734253 0.000000 4.956944 3.975664 2.587977 4.517129 3.174684 3.462910 5.834481 6.893091 2.165585 2.740724 1.105466 4.592120 4.125245 5.685936 5.464494 3.850252 2.142259 7.019295 6.654726 7.979442 7.824672 4.661223 4.013900 2.467912 3.490230 2.345825 1.776107 0.000000 3.017495 5.764021 7.746225 5.303264 5.535643 4.235171 7.823620 8.268848 5.448510 6.234347 6.582955 2.936979 4.543999 2.182526 3.462602 6.192101 6.453420 1.093863 3.982728 2.199669 3.468179 7.469779 8.176393 5.288673 6.201727 7.298762 7.027211 7.444566 0.000000 5.758317 3.076802 6.247152 7.452536 5.174902 4.280790 9.698281 10.601174 5.574336 6.450725 5.735694 4.504522 2.930599 3.455135 2.178712 7.463566 5.520474 3.982940 1.094074 3.470627 2.201116 8.709411 6.618950 6.221579 5.971147 7.141110 5.387825 6.834830 5.076772 0.000000 5.309345 6.355025 8.798365 7.586333 6.758179 5.723909 10.063952 10.583369 7.150561 8.020428 8.002577 4.765219 5.361433 3.406172 3.894975 8.282051 7.683581 2.179031 3.457075 1.094267 2.173939 9.573968 9.007681 7.230625 7.766994 9.039651 8.196871 9.013547 2.531790 4.365295 0.000000 6.321962 5.359684 8.192855 8.424488 6.616268 5.739320 10.833118 11.556479 7.196904 8.102575 7.675411 5.330406 4.777066 3.887008 3.407306 8.779583 7.318086 3.453985 2.180228 2.173409 1.094420 10.072997 8.357218 7.585058 7.676382 8.976476 7.562839 8.772805 4.363085 2.532195 2.488820 0.000000 5.537834 6.459412 7.229469 3.367971 7.016108 5.252120 2.078382 3.164604 4.265370 2.795306 5.011764 5.830974 6.304633 7.137526 7.374987 2.230582 6.434710 8.240571 8.656714 9.413431 9.594292 1.090499 8.652583 4.503240 3.092121 2.510117 5.228310 4.678156 8.335149 9.047666 10.320210 10.608882 0.000000 1.206413 5.025965 6.101961 1.220294 4.490933 2.664650 3.926470 4.566515 2.655665 2.825946 4.156619 2.141577 4.071328 3.509750 4.422203 2.228640 4.779624 4.309772 5.770578 5.680988 6.284236 3.501503 7.095040 2.232703 3.305325 3.801322 4.854164 4.548013 4.158261 6.572048 6.458346 7.375015 4.440422 0.000000 7.860118 5.669155 2.061585 8.470317 3.834594 6.253550 10.237877 11.229903 5.796207 6.987111 4.438408 7.167235 6.079411 7.565834 6.966922 8.144899 3.307384 8.641925 7.551890 9.109481 8.621684 9.126053 1.097469 5.894998 7.488696 6.779789 4.575168 4.504130 9.255288 7.397195 10.032124 9.245358 9.179368 8.029733 0.000000 6.708725 5.621415 2.135627 7.523088 2.743008 5.548691 9.521871 10.414192 5.155287 6.528277 4.134181 6.186729 5.648477 6.635796 6.341293 7.454979 2.727277 7.586387 7.058982 8.183076 7.948851 8.550717 1.101829 4.955854 7.166649 6.524775 4.657668 4.277725 8.048656 7.161205 9.037286 8.663637 8.808769 6.962180 1.817453 0.000000 6.840722 4.648680 2.133299 7.913008 2.798921 5.261654 10.025360 10.999153 5.223015 6.612924 4.140880 6.011852 4.886997 6.144102 5.507099 7.764497 2.750092 7.108770 5.955684 7.445294 6.931865 8.935732 1.101843 5.353944 6.991737 6.688439 4.289495 4.624834 7.781753 5.843408 8.332440 7.515637 9.139411 7.251845 1.815812 1.803187 0.000000 0.2987239 0.1829897 0.1286737 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= 246 246 246 246 247 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11836 LenP2D= 37492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 247 247 247 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1118.29277781437 -1117.30707657705 0.985701237317 -1118.08202714614 -0.774950569086 -1115.71241319541 2.369613950724 -1118.64780250623 -2.935389310820 -1118.60262386702 0.045178639217 -1118.70326855649 -0.100644689470 -1118.71040736775 -0.007138811263 -1118.71200975023 -0.001602382484 -1118.71228228312 -0.000272532886 -1118.71230532333 -0.000023040215 -1118.71228763581 0.000017687521 -1118.71228272271 0.000004913104 -1118.71228838488 -0.000005662167 -1118.71228839229 -0.000000007413 -1118.71228849407 -0.000000101779 -1118.71228851430 -0.000000020227 -1118.71228851485 -0.000000000558 -1118.71228851488 -0.000000000025 -1118.71228851487 0.000000000008 -1118.71228851 20 1.114573127108e+03 -6.378243840314e+03 2.252287467138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70312519e+00 -8.54783085e-01 6.49835582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029075668 -0.033221821 -0.034960314 -0.028954106 -0.021346735 0.073834628 0.003280063 -0.010629298 0.011412103 -0.022643640 0.031319602 -0.045737162 -0.006844240 0.048009947 -0.049623937 -0.002394436 0.008490810 -0.018634350 -0.088066065 0.020567313 0.065942806 0.093073547 -0.019784034 -0.072389023 0.004031242 0.005214991 -0.006543416 -0.002424978 -0.006638550 0.025419226 0.002879050 -0.006967472 0.017134610 -0.029962491 0.012370021 0.047733319 0.032312845 0.020281779 -0.075857565 -0.003406507 -0.020204838 0.017136443 0.008949533 -0.015433595 -0.009392439 0.015954842 -0.017004038 0.019237986 0.012066827 -0.037611264 0.041637945 0.004034212 0.012022681 -0.012927172 -0.009041473 0.013902819 0.009396772 0.008950709 0.005352139 -0.019988686 -0.012020083 0.005631562 0.018512541 -0.007943707 -0.008810621 0.028525368 -0.006500608 -0.008231052 0.002548884 -0.002590702 0.005645995 0.013519231 -0.002173236 -0.002216971 -0.007918564 0.002478410 0.003384322 -0.007660309 0.001802829 -0.001966543 -0.011157113 -0.000550289 0.005966089 -0.005929150 0.000237847 -0.000593535 -0.000052288 0.000187787 -0.000880415 0.000295091 -0.000515891 -0.000388759 0.001111340 0.000733675 -0.000382187 -0.001137303 0.004424677 0.001103798 -0.008652378 0.015279694 0.008000712 0.002981827 -0.006230573 0.001150385 -0.002715345 -0.002035189 0.000773472 -0.004371405 -0.005455241 0.003123291 -0.000732201 0.093073547 0.024512764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.74037397097 -1118.74039970772 -0.000025736753 -1118.74039730411 0.000002403609 -1118.74040017611 -0.000002872001 -1118.74040012849 0.000000047620 -1118.74040024375 -0.000000115263 -1118.74040024791 -0.000000004157 -1118.74040024805 -0.000000000137 -1118.74040024806 -0.000000000011 -1118.74040024804 0.000000000017 -1118.74040025 10 1.113666883788e+03 -6.363058547868e+03 2.245382999833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.939183 -18.936476 -18.913746 -18.907913 -18.870963 -14.315792 -14.282662 -14.202526 -10.179926 -10.173300 -10.163861 -10.141719 -10.121478 -10.112948 -10.075978 -10.064330 -10.061028 -10.053112 -10.050977 -10.045736 -10.045624 -10.044810 -10.041115 -1.213396 -1.152641 -1.128217 -1.118556 -1.114941 -1.041690 -1.033050 -0.960887 -0.935023 -0.895570 -0.847886 -0.828132 -0.826921 -0.783101 -0.759187 -0.745053 -0.733721 -0.696151 -0.689238 -0.680018 -0.649856 -0.637463 -0.625356 -0.612178 -0.607192 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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 O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.304275 -0.145830 -0.245580 -0.353297 -0.243453 -0.265430 0.100368 0.119115 -0.027521 -0.543860 -0.598798 0.221925 0.112615 0.201241 0.214610 0.370613 0.254118 -0.326801 -0.332142 -0.191920 -0.190189 -0.315995 -0.495034 0.271201 0.297652 0.268320 0.313836 0.269664 0.286175 0.286438 0.264680 0.264740 0.310195 0.394874 0.253804 0.252754 0.251187 1.00000 1.62127865e+00 -8.46424376e-01 6.75733452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1209 -2.1514 1.7175 4.9558 -77.7414 -66.0510 -130.1881 -25.5089 4.3877 -7.7663 13.5854 25.2758 -38.8612 -25.5089 4.3877 -7.7663 34.4051 122.3437 -17.4050 0.5103 -130.8589 27.2953 14.9141 17.9468 -9.6975 -28.9302 -3786.2512 -3567.1364 -925.8673 489.1057 382.0260 179.6834 -33.5230 365.9016 69.0302 -1083.0390 -1011.5030 -823.5985 21.8723 121.5039 187.9113 0 -1118.7404002 3.992E-9 4.375E-5 10.1004214,18.7919401,-28.8923615,-18.9652333,3.2621136,-5.7740266 C01 [X(C15H14N3O5)] 1.6951287 -0.6232415 0.6498931 @ 0.000071862 -0.000088368 -0.000071795 -0.000006516 -0.000022845 -0.000005267 -0.000079679 -0.000071338 0.000022668 -0.000028266 -0.000003633 -0.000023034 -0.000019162 0.000041212 -0.000020769 0.000028827 -0.000001704 -0.000060357 -0.000198477 0.000006873 0.000160936 0.000175378 -0.000008787 -0.000143423 0.000001024 -0.000047252 0.000005236 -0.000000476 -0.000005898 0.000023000 0.000032673 -0.000013863 -0.000026663 -0.000082479 0.000022518 0.000089091 -0.000018586 0.000040437 0.000045983 0.000009800 -0.000013345 0.000015618 0.000015486 -0.000007121 -0.000030857 0.000039858 -0.000025143 0.000032634 0.000074182 0.000036375 -0.000025056 0.000019216 -0.000018090 -0.000004544 -0.000009339 -0.000023742 0.000016284 -0.000011275 0.000016439 0.000012469 0.000004485 0.000019882 -0.000016901 0.000023085 -0.000006278 -0.000010597 0.000040252 0.000002048 0.000012619 -0.000002171 0.000005635 0.000001915 0.000001320 0.000000870 -0.000008733 -0.000005477 0.000005377 -0.000013390 -0.000005233 0.000023359 0.000005670 -0.000021077 0.000014664 0.000028072 -0.000000259 0.000010023 0.000001250 0.000001278 0.000012062 -0.000000136 0.000009414 -0.000007251 -0.000007853 -0.000001192 -0.000007641 0.000012693 -0.000007736 0.000000008 -0.000001379 -0.000019441 0.000102391 0.000010042 -0.000012934 0.000002187 -0.000008389 -0.000007680 0.000002888 -0.000010898 -0.000010687 0.000007048 -0.000006141 302.1775999999998 AuxInfo=1/0/N:23,21,20,19,18,10,11,22,9,16,15,14,17,13,12,8,7,6,5,2,3,4,1,34/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,19.1,20.1,24.2/rA:37OO1OOO1NN2N1CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH2HHH/rB:;;;;;;s7;s6;s9;s9;s1s6;s2s6;s12;s13s14;s4s10;s3s5s11;s14;s15;s18;s19s20;s7s16;s3;s9;s10;s10;s11;s11;s18;s19;s20;s21;s22;s1s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000200390 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H14N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.1775999999998 1 1 AuxInfo=1/0/N:23,21,20,19,18,10,11,22,9,16,15,14,17,13,12,8,7,6,5,2,3,4,1,34/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,19.1,20.1,24.2/rA:37OO1OOO1NN2N1CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH2HHH/rB:;;;;;;s7;s6;s9;s9;s1s6;s2s6;s12;s13s14;s4s10;s3s5s11;s14;s15;s18;s19s20;s7s16;s3;s9;s10;s10;s11;s11;s18;s19;s20;s21;s22;s1s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21629.inp" -scrdir="/scratch/" chk=000200390-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 000200390 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000064 0.094214 0.028307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.206708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.2682744433 258 608 258 82 82 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.1775999999998 AuxInfo=1/0/N:23,21,20,19,18,10,11,22,9,16,15,14,17,13,12,8,7,6,5,2,3,4,1,34/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,19.1,20.1,24.2/rA:37OO1OOO1NN2N1CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH2HHH/rB:;;;;;;s7;s6;s9;s9;s1s6;s2s6;s12;s13s14;s4s10;s3s5s11;s14;s15;s18;s19s20;s7s16;s3;s9;s10;s10;s11;s11;s18;s19;s20;s21;s22;s1s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709372 0.000000 6.028994 4.017676 0.000000 2.420228 5.568152 6.492641 0.000000 4.100414 3.564686 2.331617 5.229595 0.000000 2.368562 2.404163 4.322332 3.386348 2.891965 0.000000 5.106014 7.495012 8.274769 2.717070 7.550286 5.728021 0.000000 5.706660 8.546410 9.292737 3.425566 8.448671 6.661476 1.165102 0.000000 2.937627 3.086293 3.751958 2.935021 2.864094 1.491879 4.953364 5.966568 0.000000 3.547626 3.844318 4.933762 2.488847 4.410356 2.533241 3.767477 4.875932 1.561434 0.000000 4.343694 2.940015 2.380762 4.370117 2.474168 2.532175 6.070458 7.135395 1.547665 2.560080 0.000000 1.294043 3.521984 5.346709 3.216073 3.452596 1.387430 5.823586 6.579119 2.526224 3.402970 3.753266 0.000000 3.581582 1.244855 4.339451 4.798237 3.177694 1.473688 7.006908 7.975825 2.653136 3.590014 3.042427 2.336671 0.000000 2.470503 3.582018 5.941681 4.604147 3.975451 2.329821 7.158722 7.877886 3.749662 4.666263 4.708979 1.469206 2.364001 0.000000 3.581744 2.486665 5.422023 5.371785 3.833859 2.351895 7.773060 8.623089 3.798837 4.746324 4.385162 2.328421 1.488539 1.419941 0.000000 3.317678 5.174542 6.119265 1.307603 5.297447 3.383909 2.389174 3.425518 2.592514 1.525890 3.835168 3.713556 4.672911 5.094753 5.549753 0.000000 4.656243 3.274005 1.375784 5.270785 1.255287 3.027484 7.279055 8.269358 2.550437 3.926166 1.527746 3.988378 3.272351 4.677719 4.327503 5.031932 0.000000 3.157959 4.877576 7.154196 5.454501 5.048783 3.702749 8.002735 8.580088 5.068889 5.931719 6.066111 2.611119 3.705193 1.403130 2.467516 6.149434 5.910510 0.000000 4.862993 3.203186 6.261785 6.733360 4.823233 3.730728 9.095134 9.932228 5.144235 6.060594 5.552721 3.666850 2.618408 2.458945 1.400785 6.905107 5.342991 2.888885 0.000000 4.548486 5.265868 7.801096 6.800811 5.820536 4.689326 9.300501 9.903974 6.137773 7.029039 6.952434 3.835276 4.268297 2.409108 2.800899 7.399221 6.679992 1.420533 2.474386 0.000000 5.233833 4.592033 7.415440 7.340972 5.726260 4.699704 9.780087 10.505020 6.168154 7.082245 6.738618 4.237463 3.852549 2.792736 2.411600 7.718769 6.441427 2.471269 1.422438 1.417246 0.000000 4.649088 6.311508 7.137136 2.357950 6.589625 4.749969 1.346935 2.511804 3.864833 2.531425 4.879014 5.111940 5.951269 6.459560 6.878970 1.425327 6.188886 7.474698 8.201754 8.714579 9.029087 0.000000 6.849824 4.972446 1.492189 7.626465 2.778239 5.336897 9.569325 10.537648 4.989766 6.305517 3.777421 6.160236 5.216065 6.540446 6.024107 7.411978 2.442378 7.587600 6.664768 8.093218 7.684847 8.492343 0.000000 2.577191 4.016732 3.953010 2.596216 2.745412 2.074195 4.810707 5.706789 1.107919 2.194262 2.142556 2.577442 3.402806 3.928425 4.291224 2.631909 2.713448 5.098099 5.663734 6.292492 6.525330 3.924352 5.031531 0.000000 3.859040 3.475766 5.446594 3.066269 4.932304 2.601886 4.180907 5.277701 2.197082 1.107994 3.103920 3.500509 3.324149 4.536723 4.448726 2.155925 4.462324 5.794900 5.654476 6.766040 6.706764 2.965490 6.818332 3.052873 0.000000 4.576637 4.284039 4.795466 3.298991 4.787772 3.412598 3.959370 5.110399 2.196868 1.104976 2.555976 4.420828 4.302311 5.660351 5.601914 2.147561 4.045692 6.965700 6.870591 8.024772 7.984013 2.638149 6.246371 2.780742 1.763527 0.000000 5.002596 2.380695 2.643111 5.026926 3.164379 2.863980 6.543478 7.661909 2.216492 2.856518 1.102295 4.226906 2.914297 4.986336 4.375960 4.326959 2.154399 6.380363 5.394837 7.113563 6.701277 5.263069 4.055915 3.088129 3.042436 2.734253 0.000000 4.956943 3.975664 2.587978 4.517128 3.174684 3.462909 5.834481 6.893091 2.165584 2.740724 1.105466 4.592120 4.125245 5.685936 5.464494 3.850252 2.142259 7.019294 6.654726 7.979442 7.824673 4.661222 4.013901 2.467911 3.490229 2.345825 1.776108 0.000000 3.017495 5.764021 7.746225 5.303265 5.535642 4.235171 7.823620 8.268849 5.448510 6.234346 6.582955 2.936980 4.543998 2.182526 3.462602 6.192101 6.453420 1.093863 3.982728 2.199669 3.468179 7.469778 8.176393 5.288673 6.201726 7.298761 7.027210 7.444566 0.000000 5.758317 3.076802 6.247152 7.452537 5.174902 4.280790 9.698281 10.601174 5.574336 6.450724 5.735694 4.504523 2.930599 3.455135 2.178712 7.463566 5.520474 3.982940 1.094073 3.470627 2.201116 8.709411 6.618950 6.221580 5.971146 7.141110 5.387825 6.834831 5.076772 0.000000 5.309345 6.355025 8.798366 7.586334 6.758179 5.723909 10.063952 10.583369 7.150561 8.020427 8.002577 4.765219 5.361432 3.406172 3.894976 8.282052 7.683581 2.179032 3.457076 1.094267 2.173939 9.573968 9.007681 7.230626 7.766994 9.039651 8.196871 9.013547 2.531789 4.365295 0.000000 6.321961 5.359683 8.192855 8.424488 6.616267 5.739319 10.833117 11.556479 7.196904 8.102574 7.675410 5.330405 4.777065 3.887007 3.407306 8.779583 7.318085 3.453985 2.180228 2.173408 1.094419 10.072996 8.357218 7.585058 7.676381 8.976475 7.562838 8.772804 4.363085 2.532195 2.488821 0.000000 5.537834 6.459412 7.229470 3.367971 7.016108 5.252121 2.078382 3.164604 4.265371 2.795306 5.011764 5.830974 6.304634 7.137526 7.374987 2.230581 6.434710 8.240571 8.656715 9.413432 9.594293 1.090499 8.652583 4.503240 3.092122 2.510117 5.228311 4.678156 8.335150 9.047666 10.320210 10.608882 0.000000 1.206413 5.025965 6.101962 1.220295 4.490933 2.664651 3.926470 4.566515 2.655665 2.825946 4.156619 2.141577 4.071328 3.509750 4.422203 2.228641 4.779624 4.309772 5.770579 5.680988 6.284237 3.501503 7.095040 2.232703 3.305326 3.801322 4.854164 4.548012 4.158261 6.572048 6.458346 7.375015 4.440423 0.000000 7.860117 5.669155 2.061585 8.470316 3.834593 6.253549 10.237876 11.229903 5.796206 6.987110 4.438408 7.167234 6.079411 7.565833 6.966922 8.144899 3.307383 8.641924 7.551889 9.109480 8.621684 9.126053 1.097469 5.894997 7.488695 6.779789 4.575167 4.504130 9.255287 7.397194 10.032124 9.245358 9.179368 8.029733 0.000000 6.708725 5.621416 2.135626 7.523088 2.743008 5.548691 9.521871 10.414192 5.155287 6.528277 4.134182 6.186729 5.648478 6.635796 6.341294 7.454980 2.727278 7.586388 7.058982 8.183076 7.948852 8.550717 1.101829 4.955855 7.166649 6.524775 4.657668 4.277725 8.048656 7.161206 9.037286 8.663638 8.808769 6.962180 1.817452 0.000000 6.840722 4.648680 2.133299 7.913008 2.798920 5.261653 10.025360 10.999153 5.223014 6.612924 4.140880 6.011852 4.886997 6.144102 5.507099 7.764497 2.750092 7.108770 5.955683 7.445294 6.931865 8.935731 1.101843 5.353944 6.991737 6.688439 4.289495 4.624835 7.781753 5.843408 8.332440 7.515637 9.139411 7.251845 1.815812 1.803187 0.000000 C15H14N3O5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.1775999999998 AuxInfo=1/0/N:23,21,20,19,18,10,11,22,9,16,15,14,17,13,12,8,7,6,5,2,3,4,1,34/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,19.1,20.1,24.2/rA:37OO1OOO1NN2N1CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH2HHH/rB:;;;;;;s7;s6;s9;s9;s1s6;s2s6;s12;s13s14;s4s10;s3s5s11;s14;s15;s18;s19s20;s7s16;s3;s9;s10;s10;s11;s11;s18;s19;s20;s21;s22;s1s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2987240 0.1829897 0.1286737 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= 13861 NPrTT= 72156 LenC2= 11836 LenP2D= 37492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 247 247 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1118.30231348177 -1116.60459573206 1.697717749706 -1117.69853376234 -1.093938030272 -1114.39694063847 3.301593123864 -1118.68694900261 -4.290008364136 -1118.70448332700 -0.017534324395 -1118.73571291318 -0.031229586178 -1118.73943456540 -0.003721652219 -1118.74031924361 -0.000884678205 -1118.74040349795 -0.000084254343 -1118.74043660041 -0.000033102465 -1118.74045807357 -0.000021473156 -1118.74046387118 -0.000005797614 -1118.74046861793 -0.000004746743 -1118.74046608733 0.000002530596 -1118.74046953181 -0.000003444476 -1118.74046943577 0.000000096035 -1118.74046954727 -0.000000111504 -1118.74046957452 -0.000000027246 -1118.74046957660 -0.000000002076 -1118.74046957671 -0.000000000110 -1118.74046957666 0.000000000050 -1118.74046958 22 1.113666509608e+03 -6.363057735980e+03 2.245382482352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862122. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 7.07D+02 1.46D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 4.22D+02 4.57D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.13D+00 1.51D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.10D-03 2.96D-03. 92 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.43D-07 5.72D-05. 17 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.92D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 5.03D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 556 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.097 -13.989 201.387 15.605 38.842 144.043 522.034 -8.377 395.433 74.110 160.442 340.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3745.800S Sun Nov 5 07:48:59 2017 -18.93917 -18.93648 -18.91375 -18.90793 -18.87096 -14.31579 -14.28266 -14.20254 -10.17994 -10.17330 -10.16387 -10.14173 -10.12148 -10.11296 -10.07598 -10.06434 -10.06104 -10.05312 -10.05099 -10.04575 -10.04563 -10.04482 -10.04111 -1.21339 -1.15264 -1.12821 -1.11856 -1.11495 -1.04169 -1.03305 -0.96088 -0.93503 -0.89558 -0.84789 -0.82814 -0.82692 -0.78310 -0.75919 -0.74505 -0.73372 -0.69615 -0.68924 -0.68002 -0.64986 -0.63747 -0.62536 -0.61218 -0.60719 -0.59180 -0.58658 -0.58334 -0.56896 -0.55857 -0.55429 -0.54699 -0.54162 -0.53897 -0.53336 -0.52551 -0.52245 -0.51564 -0.51315 -0.50698 -0.50213 -0.49007 -0.48393 -0.47338 -0.46349 -0.46098 -0.45591 -0.45099 -0.44199 -0.43769 -0.40531 -0.40212 -0.39809 -0.38282 -0.37060 -0.36656 -0.36559 -0.36178 -0.33853 -0.27103 -0.26267 -0.25840 -0.19868 -0.15728 -0.15552 -0.13949 -0.12295 -0.07319 -0.06882 -0.05869 -0.05319 -0.04002 -0.03821 -0.01811 -0.01616 -0.01304 -0.00506 0.00039 0.01103 0.01287 0.01694 0.02042 0.02570 0.03266 0.03600 0.04605 0.05614 0.06251 0.07344 0.07691 0.08101 0.08398 0.08974 0.09520 0.09972 0.10756 0.11290 0.12029 0.12396 0.13165 0.13666 0.14170 0.14608 0.15507 0.16252 0.16307 0.16871 0.18088 0.18235 0.18895 0.19355 0.20332 0.20948 0.21132 0.21308 0.21696 0.22484 0.23180 0.23407 0.23814 0.24465 0.24980 0.25600 0.25885 0.26834 0.27436 0.27962 0.29275 0.29745 0.29820 0.30312 0.31108 0.31836 0.32501 0.32804 0.33660 0.34442 0.35032 0.36197 0.36624 0.37379 0.38291 0.38478 0.39423 0.41234 0.42298 0.42993 0.44435 0.46203 0.47223 0.48628 0.49096 0.49920 0.52833 0.54211 0.55075 0.56092 0.56809 0.58675 0.58978 0.61763 0.62960 0.63880 0.64786 0.66186 0.66878 0.68447 0.70390 0.71025 0.73777 0.75275 0.75492 0.75778 0.77979 0.78745 0.79421 0.80606 0.82537 0.84242 0.85512 0.86437 0.87213 0.88169 0.90052 0.92142 0.93624 0.95750 0.96237 0.97733 0.98424 1.00044 1.00790 1.01849 1.02940 1.04342 1.05731 1.06792 1.09183 1.10664 1.14651 1.17681 1.19106 1.21489 1.25825 1.33244 1.33823 1.36717 1.50266 1.55919 1.62760 1.63669 1.67260 22.12352 22.18870 22.31311 22.34707 22.39348 22.41041 22.41993 22.43715 22.44735 22.45735 22.50908 22.52923 22.55216 22.55690 22.65257 31.05310 31.33831 31.37172 41.37538 41.39244 41.41151 41.42740 41.45224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.304206 -0.145735 -0.245522 -0.353290 -0.243374 -0.265058 0.100342 0.119135 -0.027787 -0.543901 -0.598726 0.221612 0.112467 0.201156 0.214545 0.370609 0.253937 -0.326733 -0.332028 -0.191954 -0.190171 -0.316003 -0.495038 0.271296 0.297713 0.268341 0.313855 0.269685 0.286173 0.286416 0.264704 0.264731 0.310191 0.394872 0.253802 0.252757 0.251188 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N N C C C C C C C C C C C C C C C 0.090667 -0.145735 -0.245522 -0.353290 -0.243374 -0.265058 0.100342 0.119135 0.243508 0.022153 -0.015186 0.221612 0.112467 0.201156 0.214545 0.370609 0.253937 -0.040560 -0.045612 0.072749 0.074560 -0.005813 0.262710 1.00000 -1.66438981e+00 -3.58591260e-01 8.85787503e-01 2.80096965e+02 -1.39889664e+01 2.01387045e+02 1.56046965e+01 3.88420631e+01 1.44043183e+02 -0.0010 -0.0007 -0.0007 2.9860 5.7658 7.8555 14.6505 32.4275 34.7936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2645 32.4187 34.7810 36.8787 74.1926 85.3629 95.3274 102.1749 117.7754 141.2902 151.6370 154.4494 190.8639 195.0779 203.4325 229.2551 242.5149 254.3067 302.8875 320.3913 323.2413 362.3238 405.1856 441.8260 449.5163 481.8380 490.8644 511.1443 535.2308 555.2062 567.7641 574.1552 604.5070 652.3417 659.5054 675.5729 684.7603 692.5691 716.0111 730.2643 779.7002 801.3843 834.0757 846.1138 857.9342 890.8127 914.6118 916.5890 940.4690 958.9580 985.1998 1012.2507 1019.6384 1028.4138 1057.0531 1075.1061 1085.1090 1104.0206 1114.8663 1117.3815 1151.2335 1172.7971 1179.3601 1184.9398 1192.7135 1195.2294 1210.6389 1229.2806 1247.0317 1284.7744 1289.7475 1338.6238 1354.1323 1367.0963 1388.1825 1419.1357 1425.9949 1430.8557 1431.5141 1436.6860 1456.2724 1456.3974 1459.4576 1461.0061 1494.8042 1568.9073 1608.7339 1618.2073 1629.7981 1650.7761 1693.8247 2098.8327 2996.5278 3009.1227 3017.5475 3023.8611 3059.7553 3092.4202 3126.1333 3157.6172 3167.1911 3169.0338 3176.4461 3186.9138 3198.7027 7.3673 5.6643 6.8045 6.4967 7.4358 1.0947 4.8029 8.3865 5.8781 5.0558 4.4109 5.2704 5.4698 7.2097 3.2544 5.0748 5.1584 3.9057 6.8570 7.7159 5.1034 6.6200 3.1225 4.0033 4.5155 3.6900 5.6331 3.9315 4.1212 5.8892 3.1161 5.4556 5.0462 4.6281 2.8395 3.1311 4.4626 5.1776 3.4136 4.5027 5.1677 1.5965 5.8423 6.0434 4.0177 2.2927 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