Gaussian 09 GINC-KIMIK2021 CBGUSER 000097542 EM64L-G09RevD.01 27-Jun-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 290.1668999999998 0 1 AuxInfo=1/0/N:14,12,15,18,19,20,21,11,22,10,16,9,17,13,7,8,6,4,5,2,3,1/E:(4,5)(6,7)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;s1;s4s5;;s1s9;s9;s9;s6s11;s12;s13s14;;s8;s16;s16;s17s18;s17s19;s7s16;s10;s10;s11;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30339.inp" -scrdir="/scratch/" chk=000097542.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 000097542 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 16 16 16 16 16 14 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 7 10 6 6 8 8 13 22 17 10 11 12 23 24 13 25 14 26 15 15 27 28 18 19 22 20 21 20 29 21 30 31 32 33 1.4016 1.4196 1.255 1.2549 1.255 1.2549 1.4197 1.3026 1.4197 1.5004 1.3905 1.3905 1.0976 1.0975 1.395 1.0874 1.3947 1.0865 1.395 1.3948 1.0861 1.0869 1.3946 1.395 1.4542 1.3949 1.395 1.3948 1.087 1.3948 1.0869 1.0871 1.087 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 1 4 4 5 10 10 11 1 1 1 9 9 23 9 9 13 9 9 14 6 6 11 12 12 15 13 13 14 18 18 19 8 8 20 16 16 20 16 16 21 17 17 18 17 17 19 7 7 16 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 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 10 3 13 13 22 5 17 17 11 12 12 9 23 24 23 24 24 13 25 25 14 26 26 11 15 15 15 27 27 14 28 28 19 22 22 20 21 21 20 29 29 21 30 30 18 31 31 19 32 32 16 33 33 108.1055 122.0072 118.9964 118.9964 109.3123 122.0096 118.9892 119.0012 119.6968 119.6631 120.6401 109.0465 109.883 109.8532 110.3296 110.2644 107.451 119.6768 118.9291 121.3938 119.6819 120.9248 119.3932 120.0273 119.9788 119.9939 120.0052 119.9726 120.0222 120.0021 122.0361 117.9618 120.0011 119.9994 119.9995 120.0054 120.0038 119.9908 120.002 120.8234 119.1746 120.0026 121.581 118.4164 120.0082 122.0155 117.9763 119.9952 122.0075 117.9973 122.9026 120.0106 117.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 7 7 7 2 2 3 3 1 1 4 4 5 5 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 9 9 26 26 6 6 11 11 12 12 27 27 19 19 22 22 18 18 22 22 18 18 19 19 8 8 21 21 8 8 20 20 16 16 29 29 16 16 30 30 1 1 1 1 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 7 10 10 10 13 13 13 13 22 22 17 17 17 17 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 20 20 20 20 21 21 21 21 22 9 23 24 11 15 11 15 16 33 20 21 20 21 1 23 24 1 23 24 13 25 13 25 14 26 14 26 6 15 6 15 15 27 15 27 14 28 14 28 13 28 13 28 20 29 20 29 21 30 21 30 7 33 7 33 18 31 18 31 19 32 19 32 17 31 17 31 17 32 17 32 179.994 179.9979 58.9538 -59.0568 179.9462 -0.01 -0.0628 179.981 -179.9859 0.0129 0.014 179.9955 179.9836 -0.0349 -89.9357 30.8353 149.3707 90.0078 -149.2212 -30.6858 179.9346 0.1081 -0.0084 -179.8349 -179.9401 -0.0842 0.0029 179.8588 -179.956 0.0002 -0.1339 179.8222 0.0108 179.9546 -179.8473 0.0966 179.9696 -0.029 0.0134 -179.9851 -0.0189 179.9797 -179.9628 0.0358 0.0144 -179.995 179.9807 -0.0287 -0.0029 179.9947 -179.9692 0.0283 -179.9461 0.0551 0.0202 -179.9786 -179.9925 -0.0144 0.0259 -179.9959 -179.996 0.0137 -0.0144 179.9953 -0.0259 179.9951 179.9833 0.0044 0.0029 179.9936 -179.9947 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 62623 LenC2= 8860 LenP2D= 28397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.41D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00214 0.00789 0.01427 0.01439 0.01753 0.01900 0.01941 0.01958 0.02029 0.02098 0.02132 0.02154 0.02156 0.02156 0.02157 0.02159 0.02160 0.02164 0.02167 0.02173 0.02186 0.02210 0.02257 0.02469 0.04328 0.06336 0.07060 0.09711 0.09936 0.11269 0.13300 0.14274 0.15916 0.15976 0.15999 0.16002 0.16004 0.16011 0.16043 0.16141 0.19588 0.21718 0.21990 0.22185 0.22248 0.22845 0.23187 0.23550 0.23844 0.24846 0.24987 0.25033 0.25092 0.25167 0.25335 0.26461 0.26898 0.28090 0.31664 0.33030 0.33952 0.34149 0.35144 0.35149 0.35159 0.35164 0.35183 0.35225 0.35259 0.35409 0.37644 0.37885 0.41602 0.42225 0.42515 0.42580 0.42614 0.42951 0.44677 0.46442 0.46487 0.46553 0.46799 0.46857 0.47032 0.49180 0.51549 0.69677 0.73239 0.81443 0.81460 0.81479 RFO step: Lambda=-1.88774144D-08. 1 2 0.00048705 0.00000018 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.74473 2.81294 2.43867 2.43997 2.44227 2.44204 2.80902 2.48994 2.79966 2.85926 2.66617 2.68377 2.08816 2.09049 2.66724 2.06759 2.66810 2.06945 2.66493 2.66640 2.06836 2.06551 2.69115 2.69666 2.77375 2.66787 2.67519 2.65727 2.07100 2.65076 2.06713 2.06533 2.06559 2.08171 1.89017 2.16588 2.05855 2.05875 1.91822 2.16558 2.05909 2.05851 2.09867 2.10202 2.08232 1.87340 1.90586 1.87970 1.94958 1.95474 1.89870 2.07728 2.12774 2.07816 2.10685 2.07938 2.09688 2.07117 2.07556 2.13644 2.10201 2.09352 2.08765 2.06140 2.08820 2.13359 2.08051 2.07149 2.13118 2.07643 2.07763 2.12913 2.10928 2.08707 2.08684 2.10309 2.07666 2.10344 2.06907 2.08511 2.12901 2.07529 2.08080 2.12709 2.10324 2.11017 2.06977 -3.07474 -2.88209 1.28473 -0.77433 3.13726 0.00194 -0.00463 -3.13994 -3.12555 0.01525 0.00056 3.14157 -3.14049 0.00051 -2.26790 -0.17924 1.95564 0.89391 2.98257 -1.16574 -3.10915 0.03438 0.01245 -3.12720 3.11722 -0.03738 -0.00435 3.12424 3.13676 -0.01134 -0.00672 3.12837 -0.00547 3.13806 -3.13392 0.00961 3.13672 -0.00224 0.00165 -3.13731 0.00677 -3.13753 -3.13675 0.00213 0.00184 -3.13986 -3.13910 0.00238 -0.00131 3.14036 3.13960 -0.00191 3.13529 -0.00553 -0.00563 3.13674 3.13983 -0.00153 -0.00115 3.14067 -3.13932 0.00190 0.00167 -3.14030 -0.00063 3.14073 3.14108 -0.00075 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-0.00005 0.00006 -0.00002 -0.00004 0.00006 0.00000 0.00001 -0.00001 0.00013 0.00041 0.00042 0.00039 -0.00022 -0.00025 -0.00018 -0.00021 0.00024 0.00005 0.00004 0.00004 0.00003 0.00004 0.00172 0.00171 0.00171 0.00161 0.00159 0.00160 -0.00014 -0.00014 -0.00003 -0.00003 0.00014 0.00018 0.00003 0.00007 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00005 0.00000 0.00002 -0.00004 -0.00006 -0.00001 -0.00003 -0.00044 -0.00025 -0.00047 -0.00028 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00008 -0.00012 -0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00000 0.00007 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 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-0.00002 0.00000 0.00011 -0.00013 -0.00004 -0.00004 -0.00003 -0.00005 0.00013 -0.00001 0.00012 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00005 0.00007 -0.00001 -0.00006 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00008 0.00016 0.00015 0.00011 -0.00045 -0.00048 -0.00043 -0.00046 0.00028 -0.00029 0.00012 0.00011 0.00012 0.00012 0.00048 0.00053 0.00044 0.00045 0.00050 0.00041 -0.00005 -0.00005 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00002 0.00004 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00005 -0.00072 -0.00015 -0.00069 -0.00013 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 2.74484 2.81281 2.43863 2.43993 2.44224 2.44199 2.80915 2.48993 2.79977 2.85926 2.66617 2.68377 2.08817 2.09049 2.66723 2.06759 2.66810 2.06946 2.66492 2.66639 2.06836 2.06551 2.69114 2.69666 2.77377 2.66785 2.67517 2.65728 2.07100 2.65076 2.06713 2.06533 2.06560 2.08171 1.89017 2.16592 2.05854 2.05873 1.91816 2.16561 2.05908 2.05849 2.09872 2.10197 2.08232 1.87338 1.90591 1.87977 1.94957 1.95467 1.89868 2.07726 2.12773 2.07820 2.10687 2.07942 2.09683 2.07115 2.07554 2.13647 2.10199 2.09351 2.08768 2.06139 2.08817 2.13362 2.08054 2.07149 2.13115 2.07641 2.07761 2.12917 2.10926 2.08707 2.08686 2.10308 2.07664 2.10346 2.06905 2.08509 2.12904 2.07527 2.08079 2.12712 2.10326 2.11017 2.06975 -3.07466 -2.88193 1.28488 -0.77421 3.13681 0.00147 -0.00506 -3.14040 -3.12527 0.01497 0.00068 -3.14150 -3.14037 0.00063 -2.26742 -0.17872 1.95608 0.89436 2.98306 -1.16533 -3.10919 0.03434 0.01243 -3.12722 3.11724 -0.03738 -0.00436 3.12422 3.13677 -0.01130 -0.00671 3.12840 -0.00544 3.13810 -3.13389 0.00966 3.13672 -0.00223 0.00162 -3.13733 0.00676 -3.13754 -3.13677 0.00211 0.00183 -3.13986 -3.13909 0.00241 -0.00131 3.14033 3.13959 -0.00196 3.13458 -0.00568 -0.00632 3.13661 3.13982 -0.00156 -0.00117 3.14065 -3.13930 0.00192 0.00168 -3.14028 -0.00061 3.14075 3.14107 -0.00075 -0.00041 3.14156 3.14114 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.001928 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.720061e-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 R32 R33 R34 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 7 10 6 6 8 8 13 22 17 10 11 12 23 24 13 25 14 26 15 15 27 28 18 19 22 20 21 20 29 21 30 31 32 33 1.4524 1.4885 1.2905 1.2912 1.2924 1.2923 1.4865 1.3176 1.4815 1.5131 1.4109 1.4202 1.105 1.1062 1.4114 1.0941 1.4119 1.0951 1.4102 1.411 1.0945 1.093 1.4241 1.427 1.4678 1.4118 1.4156 1.4062 1.0959 1.4027 1.0939 1.0929 1.0931 1.1016 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 2 2 3 1 4 4 5 10 10 11 1 1 1 9 9 23 9 9 13 9 9 14 6 6 11 12 12 15 13 13 14 18 18 19 8 8 20 16 16 20 16 16 21 17 17 18 17 17 19 7 7 16 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 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 10 3 13 13 22 5 17 17 11 12 12 9 23 24 23 24 24 13 25 25 14 26 26 11 15 15 15 27 27 14 28 28 19 22 22 20 21 21 20 29 29 21 30 30 18 31 31 19 32 32 16 33 33 108.2987 124.096 117.9461 117.9578 109.9057 124.0788 117.9773 117.9439 120.2451 120.4369 119.308 107.3377 109.198 107.6989 111.7029 111.9982 108.7878 119.0193 121.9106 119.07 120.7136 119.1399 120.1423 118.6692 118.9209 122.4089 120.4363 119.9501 119.6135 118.1094 119.6448 122.2456 119.2044 118.6877 122.1079 118.9704 119.0396 121.99 120.8526 119.5804 119.567 120.4984 118.9836 120.518 118.5489 119.4677 121.9833 118.9055 119.2209 121.8735 120.5069 120.9041 118.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 7 7 7 2 2 3 3 1 1 4 4 5 5 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 9 9 26 26 6 6 11 11 12 12 27 27 19 19 22 22 18 18 22 22 18 18 19 19 8 8 21 21 8 8 20 20 16 16 29 29 16 16 30 1 1 1 1 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 7 10 10 10 13 13 13 13 22 22 17 17 17 17 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 20 20 20 20 21 21 21 22 9 23 24 11 15 11 15 16 33 20 21 20 21 1 23 24 1 23 24 13 25 13 25 14 26 14 26 6 15 6 15 15 27 15 27 14 28 14 28 13 28 13 28 20 29 20 29 21 30 21 30 7 33 7 33 18 31 18 31 19 32 19 32 17 31 17 31 17 32 17 -176.1697 -165.1313 73.6095 -44.3657 179.7517 0.1113 -0.265 -179.9054 -179.0809 0.874 0.0323 -180.0015 -179.9367 0.0295 -129.941 -10.27 112.0498 51.2174 170.8884 -66.7918 -178.1411 1.9701 0.7136 -179.1752 178.6034 -2.1419 -0.249 179.0057 179.7231 -0.6497 -0.3849 179.2423 -0.3132 179.7976 -179.5605 0.5504 179.7206 -0.1284 0.0943 -179.7547 0.388 -179.7673 -179.7225 0.1222 0.1056 -179.9009 -179.857 0.1365 -0.0753 179.9291 179.886 -0.1096 179.6391 -0.3168 -0.3223 179.7217 179.8992 -0.0878 -0.0659 179.947 -179.8697 0.1091 0.0955 -179.9257 -0.0361 179.9506 179.9704 -0.0428 -0.0229 179.9989 179.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1668999999998 AuxInfo=1/0/N:14,12,15,18,19,20,21,11,22,10,16,9,17,13,7,8,6,4,5,2,3,1/E:(4,5)(6,7)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;s1;s4s5;;s1s9;s9;s9;s6s11;s12;s13s14;;s8;s16;s16;s17s18;s17s19;s7s16;s10;s10;s11;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.615311 0.000000 5.571440 2.195281 0.000000 8.547185 14.816080 13.320159 0.000000 8.348878 14.705054 13.126728 2.195264 0.000000 5.510388 1.254973 1.254923 13.664992 13.499537 0.000000 1.401642 7.906923 6.668697 7.315453 6.979838 6.753102 0.000000 7.771422 14.120969 12.595594 1.254977 1.254871 12.942099 6.464544 0.000000 2.378317 4.714047 4.117835 10.901993 10.566176 3.707563 3.614290 10.078488 0.000000 1.419562 6.051847 5.065266 9.592271 9.130093 4.937956 2.283952 8.705932 1.500377 0.000000 3.208055 3.570256 2.728329 11.581328 11.295504 2.437958 4.430473 10.787428 1.390501 2.500351 0.000000 3.208267 4.941079 4.941686 11.581718 11.295409 4.209588 4.430423 10.787514 1.390517 2.499937 2.416162 0.000000 4.430919 2.306061 2.306018 12.846370 12.642732 1.419712 5.734158 12.095011 2.408360 3.782121 1.394978 2.789876 0.000000 4.430910 4.121484 4.721689 12.846544 12.642437 3.713907 5.733930 12.094895 2.408213 3.781647 2.789862 1.394721 2.416132 0.000000 4.929798 2.727386 3.569864 13.434285 13.264922 2.437413 6.285227 12.698272 2.780814 4.281191 2.416148 2.415897 1.395035 1.394844 0.000000 3.606184 10.008039 8.661149 4.941117 4.941368 8.863421 2.422762 4.209480 5.964977 4.703534 6.687302 6.687270 7.948843 7.948642 8.509585 0.000000 6.360127 12.726760 11.246386 2.305965 2.306019 11.556012 5.070980 1.419697 8.680862 7.330169 9.393782 9.393860 10.691118 10.690999 11.283850 2.789783 0.000000 4.659490 10.835906 9.523432 4.121754 4.721618 9.735424 3.670373 3.714010 7.035128 5.898078 7.694090 7.694605 8.878049 8.878345 9.414395 1.394635 2.416047 0.000000 4.244977 10.668002 9.223062 4.721550 4.122001 9.477835 2.861611 3.714021 6.446263 5.025994 7.211077 7.210544 8.550048 8.549395 9.145944 1.394958 2.416026 2.415872 0.000000 5.952568 12.178702 10.790214 2.727701 3.569925 11.057508 4.836667 2.437602 8.329458 7.112688 8.997764 8.998183 10.216486 10.216695 10.774276 2.415750 1.394891 1.394805 2.789582 0.000000 5.634074 12.029558 10.526020 3.570028 2.727919 10.831400 4.255709 2.437684 7.838483 6.408126 8.588396 8.587995 9.932801 9.932247 10.540566 2.416073 1.395008 2.789777 1.394845 2.416011 0.000000 2.206610 8.608684 7.372553 6.367214 6.367497 7.487875 1.302638 5.663727 4.584571 3.437803 5.310608 5.310798 6.535192 6.535184 7.068272 1.454247 4.244030 2.467377 2.467655 3.746408 3.746695 0.000000 2.068714 6.148295 4.841236 9.602824 8.996673 4.955815 2.527399 8.660150 2.144761 1.097559 2.644080 3.355619 4.013728 4.514105 4.775247 4.846812 7.325689 6.102341 4.982847 7.233615 6.317849 3.732707 0.000000 2.068311 6.806582 5.988362 9.603602 8.997641 5.759564 2.527771 8.660933 2.143906 1.097514 3.355721 2.641662 4.513832 4.011285 4.773774 4.846995 7.326362 6.102643 4.983248 7.234083 6.318477 3.732716 1.769649 0.000000 3.271998 3.936496 2.449581 11.214445 10.894677 2.688767 4.296123 10.412168 2.139814 2.682954 1.087414 3.392038 2.169979 3.877041 3.410815 6.436025 9.047569 7.444535 6.902091 8.697064 8.237496 5.149064 2.422166 3.663861 0.000000 3.305667 6.003043 6.007942 11.247855 10.929532 5.295991 4.332179 10.446366 2.160253 2.716948 3.404760 1.086456 3.876287 2.147803 3.396331 6.469834 9.081800 7.476693 6.937152 8.729750 8.272448 5.182590 3.696018 2.455677 4.291119 0.000000 5.241661 4.780218 5.682264 13.463285 13.288359 4.589252 6.499245 12.733025 3.393140 4.652109 3.876010 2.153738 3.400568 1.086148 2.154375 8.635309 11.341883 9.521765 9.246895 10.848770 10.608438 7.249704 5.458665 4.709382 4.963166 2.470586 0.000000 5.982291 2.460244 3.946172 14.448246 14.327616 2.698670 7.350754 13.738784 3.867232 5.367550 3.414425 3.386682 2.176266 2.132766 1.086913 9.539428 12.321724 10.398009 10.212329 11.769814 11.606155 8.091132 5.846700 5.833422 4.330898 4.272372 2.447995 0.000000 4.707614 10.550312 9.345916 4.769277 5.676112 9.512807 3.998944 4.581519 7.019311 6.061377 7.614097 7.615019 8.693130 8.693816 9.185445 2.163373 3.395482 1.087017 3.406463 2.145991 3.876713 2.698484 6.371532 6.371711 7.416990 7.446816 9.307803 10.113521 0.000000 3.960043 10.253180 8.803687 5.669672 4.758847 9.049165 2.575018 4.573649 5.937116 4.454440 6.729951 6.728922 8.097822 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-0.11800 0.16822 -0.29563 1.17428 0.81398 0.77199 0.29348 0.80504 0.86098 0.95894 -0.05672 0.18489 -0.19195 1.17434 0.81402 0.75241 0.55461 0.92731 0.77415 0.93484 0.07524 0.22686 0.13316 1.17433 0.81399 0.75266 0.56415 0.93518 0.76685 0.93370 0.09021 0.21397 0.11350 1.17435 0.81403 0.75604 0.54808 0.94390 0.75647 0.93050 0.11423 0.20356 0.12539 1.17435 0.81401 0.75542 0.55277 0.93327 0.75193 0.94495 0.08267 0.20360 0.15316 1.17434 0.81404 0.77011 0.51221 0.91928 0.78118 0.91794 0.08010 0.20540 0.19154 0.51721 0.25926 0.51743 0.26422 0.50978 0.19285 0.51812 0.22577 0.51759 0.23448 0.51018 0.19562 0.51695 0.23401 0.51441 0.20691 0.51016 0.19782 0.51036 0.19776 0.50797 0.24460 -3.0057 4.7272 1.1189 5.7125 -204.7740 -126.7415 -119.2306 -24.4395 4.1784 -0.9343 -54.5253 23.5072 31.0181 -24.4395 4.1784 -0.9343 -322.7617 35.3104 7.3623 23.6400 190.6183 46.3587 4.2670 -5.6893 8.0201 -9.3303 -23881.6020 -931.9112 -530.0663 -815.2426 126.3339 -182.2305 8.1369 44.6703 -13.1658 -3235.1799 -3029.0723 -249.7812 68.5995 -61.1126 9.4502 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 0 290.1668999999998 AuxInfo=1/0/N:14,12,15,18,19,20,21,11,22,10,16,9,17,13,7,8,6,4,5,2,3,1/E:(4,5)(6,7)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;s1;s4s5;;s1s9;s9;s9;s6s11;s12;s13s14;;s8;s16;s16;s17s18;s17s19;s7s16;s10;s10;s11;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.061664 0.000000 6.196631 2.280490 0.000000 8.698826 15.745041 14.634159 0.000000 8.495731 15.433262 14.158839 2.282956 0.000000 5.999965 1.290487 1.291178 14.645335 14.270201 0.000000 1.452448 8.408095 7.372737 7.407897 7.068871 7.296281 0.000000 7.918477 14.948430 13.767413 1.292393 1.292270 13.817821 6.551407 0.000000 2.418151 4.812892 4.181138 11.064958 10.698976 3.785738 3.684558 10.226292 0.000000 1.488546 6.165669 5.133557 9.779379 9.290370 5.028083 2.383907 8.878742 1.513054 0.000000 3.583675 3.649762 2.770678 12.211211 11.798021 2.492962 4.826355 11.357166 1.410877 2.535831 0.000000 2.915515 5.016317 5.011078 11.285247 11.070059 4.277265 4.185805 10.523131 1.420189 2.546255 2.443187 0.000000 4.724365 2.381786 2.382507 13.421309 13.091409 1.486468 6.058852 12.608930 2.432035 3.824025 1.411445 2.790809 0.000000 4.256628 4.184741 4.801718 12.596031 12.450495 3.779695 5.576694 11.874653 2.461431 3.846645 2.831994 1.411896 2.419643 0.000000 5.025236 2.774835 3.651540 13.624768 13.416636 2.495158 6.401158 12.871916 2.852046 4.364811 2.472751 2.450052 1.410222 1.410996 0.000000 3.668448 10.719895 9.689438 5.030954 5.028882 9.630276 2.419531 4.292757 6.043896 4.801895 7.195378 6.344752 8.390432 7.686549 8.633206 0.000000 6.445450 13.484596 12.343551 2.379415 2.378898 12.364542 5.095678 1.481514 8.771107 7.444646 9.908384 9.069452 11.146815 10.420046 11.404779 2.811245 0.000000 4.746289 11.717135 10.780790 4.178570 4.800747 10.676330 3.693224 3.775621 7.152747 6.029953 8.306316 7.321470 9.428717 8.586455 9.580755 1.424097 2.422375 0.000000 4.336161 11.263545 10.076004 4.805970 4.178002 10.116536 2.896101 3.778714 6.528590 5.133525 7.638726 6.961675 8.917574 8.357411 9.261455 1.427011 2.427219 2.459176 0.000000 6.055331 13.072043 12.066786 2.773193 3.650561 12.007717 4.878160 2.492815 8.454549 7.256893 9.608393 8.643291 10.767929 9.928442 10.939295 2.461558 1.411775 1.406168 2.841762 0.000000 5.732812 12.660672 11.433746 3.655176 2.775918 11.505853 4.297464 2.497011 7.926030 6.522132 9.029858 8.334732 10.316544 9.725827 10.655059 2.456781 1.415648 2.833977 1.402723 2.472801 0.000000 2.269120 9.299002 8.362646 6.460470 6.474458 8.237721 1.317620 5.760025 4.677700 3.554662 5.834305 4.970390 6.982203 6.292419 7.206594 1.467803 4.278566 2.487836 2.533258 3.787551 3.812220 0.000000 2.125693 6.243095 4.835405 9.911936 9.334065 5.008875 2.739537 8.978970 2.178742 1.105007 2.646926 3.465763 4.052991 4.637046 4.888634 5.040972 7.576560 6.291469 5.257250 7.463680 6.605605 3.901916 0.000000 2.107313 6.757216 5.774665 9.620215 8.940147 5.652586 2.477266 8.641551 2.183354 1.106239 3.230439 2.927028 4.438281 4.241362 4.873603 4.795818 7.258454 6.114567 4.881529 7.236167 6.218596 3.746811 1.797828 0.000000 3.920307 3.960479 2.412663 12.275242 11.763064 2.678892 4.996664 11.382514 2.195367 2.777498 1.094123 3.450001 2.165631 3.925454 3.448588 7.335291 9.962580 8.489233 7.671022 9.742951 9.030512 6.051848 2.430476 3.478824 0.000000 2.699406 6.089112 6.081165 10.524834 10.370117 5.372309 3.767657 9.795319 2.175048 2.742435 3.431153 1.095104 3.885869 2.178422 3.441670 5.709744 8.362431 6.626032 6.361163 7.916090 7.690299 4.410420 3.807697 2.906925 4.355046 0.000000 4.938452 4.846509 5.773936 12.900392 12.853970 4.663062 6.190846 12.237094 3.450835 4.720829 3.926492 2.175885 3.415397 1.094530 2.171452 8.128423 10.803439 8.927175 8.857419 10.252104 10.187154 6.777052 5.600126 5.016578 5.019952 2.508258 0.000000 6.088142 2.430789 3.974386 14.645503 14.480209 2.692707 7.474657 13.917121 3.944632 5.457374 3.451938 3.453705 2.169848 2.198029 1.093020 9.673634 12.449084 10.578487 10.332805 11.946183 11.723920 8.240373 5.955904 5.946483 4.330589 4.363181 2.535180 0.000000 4.772691 11.513585 10.714012 4.837020 5.772063 10.537794 4.004367 4.657702 7.132544 6.180966 8.267352 7.189811 9.290573 8.358891 9.358455 2.184027 3.418144 1.095926 3.452129 2.167764 3.929890 2.690573 6.499623 6.413027 8.520648 6.499893 8.636923 10.305958 0.000000 4.009991 10.671429 9.411469 5.781431 4.846213 9.499245 2.581273 4.667110 5.967906 4.514375 7.024783 6.514848 8.338326 7.925857 8.759644 2.178463 3.426689 3.445640 1.093878 3.935520 2.173148 2.752165 4.582291 4.126731 7.003219 6.001623 8.497612 9.843614 4.349438 0.000000 6.936985 13.884172 12.938317 2.426662 3.972095 12.851382 5.848628 2.689175 9.341437 8.207631 10.493900 9.461882 11.609708 10.697839 11.729272 3.463242 2.169254 2.190852 3.934250 1.092925 3.452346 4.677146 8.430105 8.237925 10.653962 8.711590 10.964026 12.707461 2.525970 5.028099 0.000000 6.443135 13.204134 11.892905 3.973271 2.426659 12.024734 4.990804 2.690145 8.495261 7.048800 9.555900 8.968256 10.872516 10.371263 11.266259 3.459563 2.170176 3.926527 2.186709 3.450083 1.093066 4.715515 7.069036 6.627816 9.494998 8.354101 10.862070 12.344262 5.022444 2.535432 4.333649 0.000000 2.414871 9.108064 8.343291 6.864638 7.196604 8.125761 2.107274 6.340648 4.723531 3.882374 5.851812 4.848033 6.865432 6.047060 6.977503 2.217077 4.884465 2.693370 3.509474 4.097458 4.672698 1.101596 4.300461 4.286690 6.166177 4.289813 6.453630 7.954086 2.427592 3.842964 4.801864 5.651249 0.000000 1.2575029 0.0623795 0.0610980 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= 222 222 223 223 223 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 62623 LenC2= 8713 LenP2D= 27910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.02D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 219 219 219 219 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1078.36774431731 -1078.55266667973 -0.184922362420 -1078.84459256294 -0.291925883208 -1078.86325342033 -0.018660857388 -1078.87619421721 -0.012940796878 -1078.88757018115 -0.011375963940 -1078.89300552716 -0.005435346012 -1078.89394358324 -0.000938056084 -1078.89396890821 -0.000025324970 -1078.89397639205 -0.000007483837 -1078.89399626631 -0.000019874265 -1078.89399383679 0.000002429527 -1078.89399658432 -0.000002747532 -1078.89399655948 0.000000024837 -1078.89399660776 -0.000000048278 -1078.89399661012 -0.000000002366 -1078.89399661037 -0.000000000249 -1078.89399661038 -0.000000000008 -1078.89399661040 -0.000000000017 -1078.89399661 19 1.075727978402e+03 -5.597175505761e+03 1.904729740951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18254290e+00 1.85981491e+00 4.40193401e-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 8 8 8 8 8 7 7 7 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 -0.006283452 -0.006718230 0.028924139 -0.046339257 0.008356788 0.019257940 0.026531381 -0.038598898 -0.021076413 0.024067137 -0.014083703 0.044435388 0.013055915 0.011536011 -0.049395602 -0.003453216 -0.004173743 -0.000166643 0.019520611 0.001344331 -0.012892330 0.002644094 -0.000384926 0.000026288 0.016792840 -0.001380501 -0.005155350 -0.021399531 0.008124621 -0.026581252 0.005458401 -0.011441119 -0.005247277 -0.001566488 0.013176031 0.004673773 0.015549514 0.022438376 0.001465201 -0.002804926 0.006081603 0.003138573 -0.015884158 0.009399061 0.008518167 -0.025166624 0.003584697 -0.004173272 -0.022442412 0.001305418 0.004488906 0.006977244 -0.003201115 0.009669718 0.013305831 0.003087759 -0.016990505 0.000129102 -0.005094718 0.019335457 -0.007500515 0.005568163 -0.018242687 0.004534657 -0.006232699 0.022347882 0.001862099 -0.004346731 -0.004644416 0.002664227 0.005689808 -0.002071288 -0.002118131 -0.005792145 -0.000972933 0.005023404 0.004186448 -0.000591959 -0.003075980 0.004112776 0.002216407 -0.004941923 -0.005902710 -0.000138279 -0.003222388 -0.000881024 0.004602518 -0.005763628 0.000800316 -0.000909421 0.007356878 -0.000687286 -0.000387283 0.007274565 -0.000372723 -0.001615202 -0.000785274 0.000500062 -0.001848245 0.049395602 0.013856584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.91853681414 -1078.91856158358 -0.000024769442 -1078.91856149335 0.000000090231 -1078.91856159463 -0.000000101281 -1078.91856170867 -0.000000114040 -1078.91856177933 -0.000000070660 -1078.91856178209 -0.000000002759 -1078.91856178216 -0.000000000067 -1078.91856178217 -0.000000000011 -1078.91856178215 0.000000000023 -1078.91856178 10 1.074135350160e+03 -5.530422494755e+03 1.872508692904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 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 -18.838547 -18.810611 -18.810564 -18.805895 -18.805750 -14.221248 -14.216662 -14.083705 -9.989586 -9.987559 -9.982435 -9.970991 -9.965572 -9.959863 -9.952388 -9.951948 -9.951406 -9.950384 -9.949841 -9.949244 -9.948276 -9.945429 -1.119960 -1.114644 -1.016947 -0.964699 -0.959416 -0.848884 -0.832753 -0.821769 -0.763135 -0.751774 -0.731565 -0.720562 -0.675718 -0.656741 -0.644881 -0.596303 -0.582138 -0.576208 -0.544470 -0.540498 -0.510414 -0.503264 -0.500159 -0.478744 -0.474436 -0.473429 -0.469117 -0.465685 -0.455370 -0.445887 -0.433802 -0.429202 -0.427058 -0.417925 -0.415810 -0.413296 -0.384528 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1.600960 2.193605 1.835076 2.200068 2.027316 2.109368 1.599214 1.631199 2.162834 2.223696 2.017164 2.668888 2.318088 2.086188 2.191298 2.402508 2.536299 2.335444 2.360671 2.726083 3.062922 3.071362 2.135843 2.511239 2.044824 2.412392 2.260648 2.463868 2.478163 2.641945 2.609560 2.434392 2.242882 2.379246 2.307778 2.310553 2.301160 2.521948 2.438722 2.267429 2.565262 2.425127 2.524954 2.666829 2.720595 2.755500 2.760338 2.763269 2.806830 2.908960 2.919200 2.855637 2.907119 2.966397 3.070179 2.816788 3.084453 2.982240 2.708185 2.663503 2.897273 2.740463 2.650147 2.653037 2.682885 2.973052 2.702125 2.850477 3.964493 3.941879 3.146669 3.009048 3.579771 4.848468 4.849614 5.037234 5.361799 5.345544 57.412419 57.408974 57.413242 57.411755 57.407271 57.406644 57.403233 57.396980 57.391704 57.389225 57.397224 57.399168 57.381918 57.382924 80.066853 80.066834 80.066544 105.851840 105.851869 105.845732 105.838643 105.838773 1.074135350160D+03 PT7753.800S 2017-06-27T13:48:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N N 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 -0.215551 -0.196372 -0.195818 -0.203405 -0.201972 0.024879 0.044001 0.033337 0.499080 -0.434095 -0.524734 -0.396224 0.386721 -0.187222 -0.374002 0.484020 0.385091 -0.366926 -0.358537 -0.366537 -0.366117 -0.366144 0.223530 0.218354 0.297372 0.256105 0.247931 0.294200 0.249036 0.278682 0.292015 0.291875 0.247429 0.00000 -14.22125 -14.21666 -14.08371 -9.98959 -9.98756 -9.98244 -9.97099 -9.96557 -9.95986 -9.95239 -9.95195 -9.95141 -9.95038 -9.94984 -9.94924 -9.94828 -9.94543 -1.11996 -1.11464 -1.01695 -0.96470 -0.95942 -0.84888 -0.83275 -0.82177 -0.76313 -0.75177 -0.73156 -0.72056 -0.67572 -0.65674 -0.64488 -0.59630 -0.58214 -0.57621 -0.54447 -0.54050 -0.51041 -0.50326 -0.50016 -0.47874 -0.47444 -0.47343 -0.46912 -0.46568 -0.45537 -0.44589 -0.43380 -0.42920 -0.42706 -0.41792 -0.41581 -0.41330 -0.38453 -0.38256 -0.37102 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AuxInfo=1/0/N:14,12,15,18,19,20,21,11,22,10,16,9,17,13,7,8,6,4,5,2,3,1/E:(4,5)(6,7)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;s1;s4s5;;s1s9;s9;s9;s6s11;s12;s13s14;;s8;s16;s16;s17s18;s17s19;s7s16;s10;s10;s11;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000097542 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H11N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1668999999998 0 1 AuxInfo=1/0/N:14,12,15,18,19,20,21,11,22,10,16,9,17,13,7,8,6,4,5,2,3,1/E:(4,5)(6,7)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;s1;s4s5;;s1s9;s9;s9;s6s11;s12;s13s14;;s8;s16;s16;s17s18;s17s19;s7s16;s10;s10;s11;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14198.inp" -scrdir="/scratch/" chk=000097542-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 000097542 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 16 16 16 16 16 14 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000026 0.076696 0.029851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.720257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.8599163508 242 572 242 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1668999999998 AuxInfo=1/0/N:14,12,15,18,19,20,21,11,22,10,16,9,17,13,7,8,6,4,5,2,3,1/E:(4,5)(6,7)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;s1;s4s5;;s1s9;s9;s9;s6s11;s12;s13s14;;s8;s16;s16;s17s18;s17s19;s7s16;s10;s10;s11;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.061663 0.000000 6.196630 2.280489 0.000000 8.698827 15.745040 14.634160 0.000000 8.495731 15.433261 14.158839 2.282956 0.000000 5.999965 1.290487 1.291177 14.645335 14.270201 0.000000 1.452449 8.408095 7.372738 7.407897 7.068870 7.296281 0.000000 7.918477 14.948430 13.767414 1.292393 1.292269 13.817821 6.551407 0.000000 2.418151 4.812891 4.181138 11.064959 10.698976 3.785738 3.684558 10.226292 0.000000 1.488545 6.165668 5.133557 9.779379 9.290369 5.028084 2.383907 8.878742 1.513054 0.000000 3.583675 3.649762 2.770678 12.211211 11.798021 2.492962 4.826355 11.357166 1.410877 2.535831 0.000000 2.915514 5.016317 5.011078 11.285246 11.070059 4.277266 4.185805 10.523130 1.420190 2.546254 2.443188 0.000000 4.724365 2.381785 2.382506 13.421309 13.091409 1.486468 6.058853 12.608930 2.432035 3.824025 1.411445 2.790809 0.000000 4.256628 4.184740 4.801717 12.596031 12.450495 3.779696 5.576694 11.874653 2.461431 3.846645 2.831993 1.411896 2.419642 0.000000 5.025236 2.774835 3.651540 13.624768 13.416636 2.495159 6.401158 12.871917 2.852046 4.364812 2.472751 2.450053 1.410222 1.410996 0.000000 3.668448 10.719895 9.689438 5.030954 5.028881 9.630276 2.419532 4.292757 6.043896 4.801895 7.195378 6.344751 8.390433 7.686549 8.633206 0.000000 6.445451 13.484596 12.343552 2.379415 2.378897 12.364543 5.095678 1.481514 8.771108 7.444647 9.908385 9.069452 11.146815 10.420046 11.404780 2.811245 0.000000 4.746289 11.717134 10.780790 4.178570 4.800747 10.676331 3.693224 3.775621 7.152747 6.029953 8.306317 7.321469 9.428717 8.586454 9.580756 1.424096 2.422375 0.000000 4.336161 11.263544 10.076005 4.805970 4.178002 10.116536 2.896101 3.778714 6.528590 5.133525 7.638726 6.961675 8.917574 8.357411 9.261455 1.427012 2.427219 2.459175 0.000000 6.055331 13.072042 12.066786 2.773194 3.650561 12.007717 4.878159 2.492815 8.454549 7.256892 9.608393 8.643290 10.767928 9.928441 10.939294 2.461558 1.411776 1.406167 2.841761 0.000000 5.732812 12.660672 11.433746 3.655176 2.775919 11.505853 4.297464 2.497011 7.926029 6.522132 9.029858 8.334731 10.316544 9.725826 10.655059 2.456781 1.415648 2.833975 1.402722 2.472801 0.000000 2.269120 9.299001 8.362646 6.460471 6.474458 8.237721 1.317619 5.760026 4.677700 3.554661 5.834305 4.970389 6.982202 6.292418 7.206594 1.467803 4.278567 2.487836 2.533259 3.787551 3.812220 0.000000 2.125693 6.243095 4.835405 9.911936 9.334064 5.008876 2.739537 8.978970 2.178742 1.105007 2.646927 3.465763 4.052991 4.637046 4.888635 5.040972 7.576560 6.291469 5.257250 7.463680 6.605604 3.901915 0.000000 2.107313 6.757216 5.774665 9.620215 8.940146 5.652586 2.477266 8.641551 2.183354 1.106240 3.230440 2.927028 4.438281 4.241362 4.873604 4.795818 7.258454 6.114567 4.881529 7.236166 6.218596 3.746810 1.797829 0.000000 3.920308 3.960478 2.412663 12.275243 11.763064 2.678892 4.996665 11.382514 2.195367 2.777499 1.094124 3.450002 2.165632 3.925454 3.448588 7.335292 9.962581 8.489234 7.671022 9.742952 9.030512 6.051848 2.430476 3.478825 0.000000 2.699406 6.089111 6.081165 10.524834 10.370117 5.372309 3.767657 9.795319 2.175049 2.742435 3.431153 1.095104 3.885869 2.178421 3.441670 5.709745 8.362431 6.626033 6.361163 7.916090 7.690299 4.410420 3.807698 2.906926 4.355046 0.000000 4.938452 4.846510 5.773937 12.900392 12.853969 4.663063 6.190847 12.237093 3.450836 4.720829 3.926492 2.175886 3.415397 1.094531 2.171453 8.128423 10.803439 8.927175 8.857419 10.252103 10.187153 6.777051 5.600127 5.016578 5.019953 2.508258 0.000000 6.088142 2.430788 3.974385 14.645503 14.480209 2.692707 7.474657 13.917121 3.944632 5.457374 3.451938 3.453706 2.169848 2.198029 1.093020 9.673634 12.449085 10.578488 10.332806 11.946182 11.723920 8.240372 5.955905 5.946483 4.330589 4.363181 2.535181 0.000000 4.772692 11.513585 10.714013 4.837020 5.772062 10.537794 4.004367 4.657702 7.132545 6.180966 8.267352 7.189811 9.290573 8.358891 9.358456 2.184026 3.418144 1.095926 3.452129 2.167763 3.929889 2.690573 6.499623 6.413027 8.520649 6.499894 8.636923 10.305958 0.000000 4.009991 10.671429 9.411470 5.781431 4.846213 9.499246 2.581272 4.667110 5.967907 4.514376 7.024784 6.514848 8.338327 7.925856 8.759644 2.178463 3.426689 3.445639 1.093877 3.935519 2.173147 2.752165 4.582291 4.126731 7.003219 6.001624 8.497612 9.843614 4.349437 0.000000 6.936986 13.884172 12.938317 2.426662 3.972095 12.851382 5.848629 2.689175 9.341438 8.207631 10.493900 9.461882 11.609708 10.697838 11.729272 3.463242 2.169255 2.190852 3.934250 1.092925 3.452346 4.677147 8.430105 8.237925 10.653963 8.711590 10.964025 12.707461 2.525970 5.028098 0.000000 6.443135 13.204134 11.892906 3.973271 2.426659 12.024734 4.990803 2.690145 8.495261 7.048800 9.555900 8.968256 10.872516 10.371262 11.266259 3.459562 2.170175 3.926526 2.186708 3.450083 1.093066 4.715516 7.069035 6.627815 9.494999 8.354101 10.862069 12.344262 5.022443 2.535431 4.333649 0.000000 2.414872 9.108064 8.343291 6.864638 7.196604 8.125761 2.107275 6.340648 4.723531 3.882374 5.851812 4.848033 6.865432 6.047060 6.977503 2.217077 4.884466 2.693370 3.509474 4.097457 4.672698 1.101595 4.300460 4.286690 6.166177 4.289813 6.453630 7.954086 2.427593 3.842964 4.801864 5.651248 0.000000 C14H11N3O5 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 0 290.1668999999998 AuxInfo=1/0/N:14,12,15,18,19,20,21,11,22,10,16,9,17,13,7,8,6,4,5,2,3,1/E:(4,5)(6,7)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;s1;s4s5;;s1s9;s9;s9;s6s11;s12;s13s14;;s8;s16;s16;s17s18;s17s19;s7s16;s10;s10;s11;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2575031 0.0623795 0.0610980 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= 11935 NPrTT= 62623 LenC2= 8713 LenP2D= 27910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.02D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 219 219 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1078.36961068415 -1078.55573040142 -0.186119717268 -1078.86323701426 -0.307506612838 -1078.87752028584 -0.014283271582 -1078.88094805527 -0.003427769434 -1078.91125226548 -0.030304210213 -1078.91727410717 -0.006021841682 -1078.91852303682 -0.001248929656 -1078.91855241728 -0.000029380454 -1078.91856848184 -0.000016064564 -1078.91857483407 -0.000006352234 -1078.91858010126 -0.000005267185 -1078.91858015139 -0.000000050131 -1078.91858023009 -0.000000078694 -1078.91858021717 0.000000012913 -1078.91858036713 -0.000000149961 -1078.91858037337 -0.000000006241 -1078.91858037349 -0.000000000111 -1078.91858037357 -0.000000000081 -1078.91858037355 0.000000000014 -1078.91858037359 -0.000000000035 -1078.91858037 21 1.074135259707e+03 -5.530422280677e+03 1.872508524246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467313. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.54D+03 3.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 7.21D+02 5.78D+00. 99 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.77D+00 1.17D-01. 99 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.17D-03 4.47D-03. 90 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.19D-07 6.69D-05. 28 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.43D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.29D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.43D-14 Solved reduced A of dimension 517 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.457 0.170 168.097 -8.034 11.745 111.954 798.549 -9.397 423.541 -6.525 54.051 234.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2178.200S 2017-06-27T13:57:45.000+02:00 -18.83855 -18.81062 -18.81057 -18.80589 -18.80575 -14.22125 -14.21666 -14.08371 -9.98959 -9.98756 -9.98243 -9.97099 -9.96557 -9.95987 -9.95239 -9.95195 -9.95140 -9.95039 -9.94984 -9.94925 -9.94828 -9.94543 -1.11996 -1.11465 -1.01695 -0.96470 -0.95942 -0.84888 -0.83275 -0.82177 -0.76314 -0.75178 -0.73157 -0.72056 -0.67572 -0.65674 -0.64488 -0.59630 -0.58214 -0.57621 -0.54447 -0.54050 -0.51042 -0.50326 -0.50016 -0.47875 -0.47444 -0.47343 -0.46912 -0.46569 -0.45537 -0.44589 -0.43380 -0.42920 -0.42706 -0.41793 -0.41581 -0.41330 -0.38453 -0.38256 -0.37102 -0.36334 -0.35952 -0.34897 -0.34386 -0.34095 -0.29011 -0.27973 -0.27626 -0.27241 -0.26738 -0.26676 -0.26595 -0.26499 -0.26179 -0.24846 -0.24402 -0.23282 -0.14999 -0.14877 -0.10154 -0.08278 -0.07674 -0.06415 -0.02448 -0.00044 0.04311 0.04709 0.05078 0.06738 0.07272 0.08490 0.08965 0.09617 0.09688 0.11144 0.11978 0.12856 0.13015 0.13422 0.13833 0.14455 0.14705 0.15311 0.16947 0.17393 0.17626 0.17972 0.19824 0.20748 0.21049 0.21347 0.22747 0.23431 0.23550 0.23950 0.25407 0.26515 0.27333 0.27503 0.28898 0.29310 0.29910 0.30134 0.30540 0.31062 0.31488 0.32576 0.32842 0.33206 0.33672 0.33919 0.34773 0.34973 0.35675 0.36051 0.36551 0.36752 0.37186 0.37577 0.38047 0.39440 0.39928 0.40033 0.40283 0.40631 0.42275 0.44169 0.46087 0.46336 0.47619 0.48422 0.49484 0.49797 0.51566 0.52301 0.52684 0.52992 0.54300 0.54904 0.55394 0.58151 0.58629 0.58764 0.60055 0.60472 0.62235 0.62803 0.64835 0.65677 0.66292 0.66600 0.67070 0.67690 0.68713 0.70969 0.72410 0.72778 0.73275 0.76386 0.79666 0.80854 0.82883 0.83142 0.84320 0.86971 0.87755 0.88132 0.88794 0.89776 0.91274 0.92823 0.94280 0.95676 0.96656 1.00219 1.01745 1.02356 1.04313 1.04850 1.09531 1.11558 1.12967 1.14421 1.18288 1.21391 1.23186 1.26585 1.28376 1.31400 1.35965 1.36530 1.41669 1.42514 1.43861 1.53362 1.53630 1.70463 1.73202 1.73613 22.22834 22.25731 22.47987 22.49915 22.51946 22.53381 22.54882 22.57165 22.60910 22.61451 22.65975 22.68700 22.73458 22.73757 31.33113 31.33599 31.44228 41.43787 41.44229 41.46619 41.54282 41.54728 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 O O O O O N N N 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 -0.255961 -0.201793 -0.202962 -0.208604 -0.207242 0.021517 0.015362 0.026216 0.484875 -0.407935 -0.557112 -0.346481 0.387850 -0.182587 -0.364259 0.453060 0.382700 -0.353298 -0.341312 -0.352213 -0.348042 -0.347483 0.232278 0.237151 0.293993 0.257417 0.243378 0.291316 0.241575 0.275341 0.290037 0.289226 0.253993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N N C C C C C C C C C C C C C C -0.255961 -0.201793 -0.202962 -0.208604 -0.207242 0.021517 0.015362 0.026216 0.484875 0.061494 -0.263119 -0.089065 0.387850 0.060791 -0.072943 0.453060 0.382700 -0.111723 -0.065972 -0.062175 -0.058815 -0.093490 0.00000 -5.88614920e-01 1.33067774e+00 -4.41348372e-01 4.23456923e+02 1.70367511e-01 1.68097101e+02 -8.03374613e+00 1.17451167e+01 1.11953585e+02 -5.6578 -0.0004 -0.0003 0.0004 1.9414 3.1951 6.9770 14.2886 29.0968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6432 13.2333 29.0813 43.1848 57.0605 67.8395 80.3321 105.2173 152.1284 162.2876 178.4067 191.9152 201.4039 219.2936 272.9749 308.6107 336.9700 341.9700 392.1887 411.8394 422.1001 446.6836 472.5669 499.3203 506.5324 519.8982 530.4759 609.3285 627.2470 655.3301 661.2004 666.6830 686.9693 702.7320 741.4400 762.8796 775.2502 817.2518 843.9275 848.2330 869.6821 890.3220 906.2877 918.9503 951.9880 955.3083 974.2765 989.8821 991.4696 1002.6307 1002.7227 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