Gaussian 09 GINC-KIMIK2064 CBGUSER 000293281 EM64L-G09RevD.01 24-Apr-2018 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 244.1613999999999 0 1 AuxInfo=1/0/N:19,17,18,14,10,15,13,16,9,6,7,12,8,11,4,5,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s7;s7;s1s8;s5s9;s8;s10;s12s14;s11;s13;s16s17;s1;s6;s6;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11467.inp" -scrdir="/scratch/" chk=000293281.chk nprocshared=4 mem=3GB #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 000293281 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 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 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 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 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 11 19 5 5 6 8 22 12 7 20 21 9 10 11 13 12 23 14 24 16 15 17 25 15 26 27 18 28 18 29 30 31 32 33 1.3835 1.4471 1.2207 1.2207 1.4874 1.4331 1.0309 1.4808 1.5121 1.117 1.1149 1.3987 1.4052 1.4306 1.3988 1.4027 1.0954 1.3978 1.0936 1.3914 1.4021 1.4027 1.0893 1.3965 1.0908 1.0948 1.4038 1.0856 1.3918 1.0884 1.0887 1.0937 1.094 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 8 2 2 3 4 4 4 7 7 20 6 6 9 4 4 11 7 7 12 7 7 14 1 1 8 5 5 9 8 8 17 10 10 15 12 12 14 11 11 18 13 13 18 16 16 17 1 1 1 31 31 32 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 19 8 22 22 3 12 12 7 20 21 20 21 21 9 10 10 11 13 13 12 23 23 14 24 24 8 16 16 9 15 15 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 117.7026 116.299 110.7873 111.8089 124.683 117.6408 117.6761 113.6798 106.4708 109.7905 111.0199 110.2027 105.2868 120.1858 120.1878 119.6238 120.2471 121.5844 117.9191 119.1667 121.256 119.5773 120.6001 119.6205 119.7772 112.7382 125.6363 121.6205 119.1733 119.2993 121.5273 120.538 119.7885 119.6617 120.2983 119.9411 119.7606 118.7831 120.0135 121.2034 118.951 121.3846 119.6641 120.5546 119.2799 120.1635 120.4139 119.3055 120.2806 110.2805 110.339 101.6823 112.0266 111.0533 111.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 19 19 11 11 11 8 8 8 22 22 22 6 6 22 22 2 2 3 3 4 4 20 20 21 21 6 6 10 10 6 6 9 9 4 4 13 13 4 4 11 11 7 7 23 23 7 7 24 24 1 1 8 8 5 5 9 9 8 8 25 25 10 10 26 26 11 11 28 28 13 13 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 19 19 19 6 6 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 8 16 31 32 33 7 20 21 7 20 21 11 13 11 13 9 15 9 15 9 10 9 10 9 10 12 23 12 23 14 24 14 24 1 16 1 16 17 25 17 25 5 15 5 15 15 26 15 26 18 28 18 28 14 27 14 27 18 29 18 29 12 27 12 27 17 30 17 30 16 30 16 30 176.031 -4.773 63.8509 -60.4393 -178.278 -74.0196 163.4266 49.9372 55.0945 -67.4593 179.0513 134.0313 -51.8253 5.4114 179.5548 179.6 -0.2902 -0.3858 179.7241 -104.1066 75.3123 15.9054 -164.6756 132.1603 -48.4208 179.7139 -0.2507 0.2917 -179.6729 -179.6342 -0.1625 -0.212 179.2597 -6.9802 173.7871 178.6653 -0.5673 -174.1297 4.6169 0.145 178.8917 179.9406 -0.1718 -0.0943 179.7933 0.0044 179.9164 -179.4665 0.4455 -178.5545 1.2238 0.5747 -179.6469 179.8537 -0.0949 -0.0337 -179.9824 0.257 179.7391 -178.4912 0.9909 0.1175 -179.9345 -179.7947 0.1533 -0.1582 179.9212 -179.9405 0.1389 -0.2548 179.665 -179.7324 0.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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= 10153 NPrTT= 52444 LenC2= 8978 LenP2D= 29300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.71D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00493 0.00617 0.00767 0.01040 0.01551 0.01569 0.01709 0.01725 0.01876 0.01948 0.01979 0.02049 0.02058 0.02084 0.02096 0.02102 0.02124 0.02126 0.02134 0.02143 0.02145 0.02166 0.02297 0.02546 0.05230 0.06522 0.09786 0.10004 0.10525 0.10580 0.13678 0.15338 0.15628 0.15853 0.15957 0.15992 0.16002 0.16011 0.16014 0.16028 0.16041 0.16076 0.16584 0.21540 0.21923 0.22128 0.22488 0.23074 0.23281 0.23625 0.24344 0.24857 0.24999 0.25144 0.25197 0.26637 0.26944 0.31434 0.31935 0.32266 0.32676 0.33683 0.33892 0.34184 0.34234 0.34281 0.34377 0.34702 0.34747 0.34986 0.34990 0.35067 0.35379 0.35989 0.39157 0.41137 0.41531 0.41872 0.42042 0.42402 0.42893 0.44103 0.45230 0.45344 0.45625 0.45842 0.46362 0.47221 0.48672 0.48910 0.70960 0.95095 RFO step: Lambda=-1.84776313D-08. 1 2 0.00076065 0.00000041 0.00000016 0.00000008 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 A54 A55 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 2.67420 2.76286 2.44071 2.44211 2.74715 2.64362 1.92688 2.80632 2.90597 2.09137 2.10022 2.67055 2.67608 2.70999 2.67976 2.66453 2.06964 2.67381 2.06838 2.65574 2.66908 2.67533 2.06844 2.66257 2.06892 2.06513 2.68252 2.06837 2.66323 2.06986 2.06867 2.09253 2.09240 2.07896 2.04989 2.16300 2.08915 2.01869 2.16165 2.06062 2.06091 2.01582 1.88320 1.92717 1.88773 1.89308 1.84931 2.08348 2.12180 2.07780 2.05461 2.16580 2.06278 2.08087 2.12582 2.07650 2.10918 2.06998 2.10401 1.97762 2.18863 2.11693 2.07146 2.07502 2.13670 2.10284 2.09223 2.08807 2.10433 2.09027 2.08858 2.05745 2.08940 2.13633 2.08901 2.10518 2.08899 2.10553 2.08150 2.09614 2.08926 2.08943 2.10449 1.93963 1.93955 1.84079 1.91191 1.91499 1.91584 3.11910 -0.01887 1.07801 -1.05596 -3.13105 -1.39197 2.77721 0.76357 1.92528 -0.18873 -2.20237 -3.01386 0.12619 -0.04148 3.09857 -3.13229 0.00725 0.00860 -3.13504 3.02216 -0.13512 -1.14947 1.97644 0.84879 -2.30849 3.11593 -0.02396 -0.01037 3.13292 -3.12024 0.02507 0.00572 -3.13215 -0.00359 3.13454 3.13945 -0.00560 -3.13205 0.02117 0.00799 -3.12198 -3.13534 0.00837 0.00460 -3.13487 0.00135 -3.13672 3.13916 0.00109 3.13828 -0.00030 0.00058 -3.13800 -3.14078 -0.00274 -0.00132 3.13673 -0.00548 3.14149 3.12451 -0.01170 -0.00356 -3.14150 3.13451 -0.00343 0.00213 3.14159 3.14074 -0.00299 0.00029 -3.13915 3.13646 -0.00298 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00001 0.00005 -0.00005 0.00003 0.00000 0.00003 0.00006 0.00000 -0.00004 0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00004 0.00003 -0.00002 0.00003 -0.00001 0.00007 0.00005 0.00000 -0.00010 0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00028 0.00042 -0.00029 -0.00030 -0.00028 -0.00069 -0.00063 -0.00061 -0.00001 0.00005 0.00007 0.00043 0.00051 -0.00023 -0.00015 0.00025 0.00030 0.00007 0.00012 0.00038 0.00058 0.00041 0.00060 0.00032 0.00051 0.00012 0.00012 -0.00007 -0.00007 -0.00016 -0.00005 0.00003 0.00014 0.00017 0.00003 0.00009 -0.00005 -0.00008 0.00001 0.00000 0.00009 0.00008 0.00002 0.00008 0.00003 0.00005 0.00005 -0.00007 -0.00006 -0.00006 -0.00007 0.00010 0.00009 0.00000 -0.00012 0.00005 -0.00006 0.00000 0.00003 -0.00009 -0.00007 -0.00009 0.00003 -0.00009 0.00003 -0.00010 -0.00004 -0.00009 -0.00003 0.00005 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00000 -0.00006 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00009 -0.00006 -0.00001 -0.00006 0.00000 0.00006 -0.00004 0.00004 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00007 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00076 0.00069 -0.00062 -0.00064 -0.00061 -0.00006 -0.00006 -0.00008 0.00104 0.00104 0.00102 0.00046 0.00050 -0.00060 -0.00056 0.00011 0.00005 0.00013 0.00006 0.00046 0.00003 0.00047 0.00005 0.00050 0.00007 -0.00028 -0.00032 0.00013 0.00010 0.00033 0.00011 -0.00010 -0.00031 -0.00002 0.00005 -0.00005 0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00007 -0.00001 -0.00004 0.00003 -0.00007 -0.00012 0.00015 0.00009 0.00000 0.00006 -0.00007 -0.00001 -0.00009 0.00015 -0.00015 0.00009 0.00000 -0.00002 0.00003 0.00001 0.00019 -0.00006 0.00024 -0.00001 0.00009 0.00003 0.00003 -0.00003 -0.00006 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00012 -0.00008 0.00002 0.00005 -0.00007 0.00005 -0.00003 0.00006 0.00011 0.00000 -0.00007 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00017 -0.00010 0.00002 -0.00008 0.00003 0.00005 0.00002 0.00008 -0.00002 -0.00011 0.00005 -0.00003 -0.00003 0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00004 0.00008 -0.00012 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00004 -0.00006 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00103 0.00111 -0.00090 -0.00094 -0.00089 -0.00075 -0.00069 -0.00069 0.00103 0.00109 0.00109 0.00089 0.00101 -0.00083 -0.00072 0.00036 0.00035 0.00019 0.00018 0.00084 0.00061 0.00088 0.00065 0.00081 0.00058 -0.00016 -0.00020 0.00007 0.00003 0.00017 0.00006 -0.00007 -0.00017 0.00015 0.00007 0.00004 -0.00004 -0.00009 -0.00003 0.00002 0.00009 0.00001 0.00001 0.00004 0.00005 -0.00002 -0.00007 0.00008 0.00003 -0.00006 0.00000 0.00003 0.00008 -0.00009 0.00004 -0.00010 0.00003 0.00000 0.00001 -0.00006 -0.00006 0.00010 -0.00003 0.00015 0.00002 0.00000 -0.00001 -0.00006 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 2.67418 2.76284 2.44075 2.44215 2.74716 2.64363 1.92687 2.80621 2.90589 2.09139 2.10027 2.67049 2.67613 2.70996 2.67983 2.66464 2.06965 2.67374 2.06840 2.65575 2.66904 2.67530 2.06844 2.66262 2.06892 2.06514 2.68250 2.06838 2.66326 2.06986 2.06867 2.09253 2.09240 2.07896 2.04994 2.16283 2.08906 2.01870 2.16157 2.06065 2.06096 2.01584 1.88328 1.92715 1.88762 1.89312 1.84928 2.08345 2.12184 2.07779 2.05467 2.16575 2.06277 2.08090 2.12589 2.07639 2.10919 2.06998 2.10401 1.97759 2.18865 2.11694 2.07148 2.07507 2.13664 2.10283 2.09219 2.08810 2.10433 2.09030 2.08856 2.05748 2.08938 2.13632 2.08901 2.10514 2.08903 2.10554 2.08153 2.09610 2.08925 2.08947 2.10446 1.93964 1.93957 1.84079 1.91192 1.91501 1.91579 3.12013 -0.01776 1.07711 -1.05689 -3.13193 -1.39272 2.77652 0.76288 1.92631 -0.18764 -2.20128 -3.01297 0.12720 -0.04231 3.09785 -3.13193 0.00761 0.00879 -3.13486 3.02300 -0.13451 -1.14859 1.97709 0.84960 -2.30791 3.11578 -0.02416 -0.01031 3.13295 -3.12007 0.02514 0.00566 -3.13232 -0.00344 3.13462 3.13949 -0.00563 -3.13215 0.02114 0.00801 -3.12189 -3.13534 0.00839 0.00464 -3.13482 0.00133 -3.13679 3.13924 0.00112 3.13822 -0.00031 0.00060 -3.13792 -3.14087 -0.00270 -0.00142 3.13675 -0.00548 3.14150 3.12445 -0.01176 -0.00346 -3.14153 3.13467 -0.00341 0.00213 3.14158 3.14068 -0.00305 0.00028 -3.13915 3.13645 -0.00299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.002688 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.924425e-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 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 11 19 5 5 6 8 22 12 7 20 21 9 10 11 13 12 23 14 24 16 15 17 25 15 26 27 18 28 18 29 30 31 32 33 1.4151 1.462 1.2916 1.2923 1.4537 1.3989 1.0197 1.485 1.5378 1.1067 1.1114 1.4132 1.4161 1.4341 1.4181 1.41 1.0952 1.4149 1.0945 1.4054 1.4124 1.4157 1.0946 1.409 1.0948 1.0928 1.4195 1.0945 1.4093 1.0953 1.0947 1.1073 1.1072 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 8 2 2 3 4 4 4 7 7 20 6 6 9 4 4 11 7 7 12 7 7 14 1 1 8 5 5 9 8 8 17 10 10 15 12 12 14 11 11 18 13 13 18 16 16 17 1 1 1 31 31 32 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 19 8 22 22 3 12 12 7 20 21 20 21 21 9 10 10 11 13 13 12 23 23 14 24 24 8 16 16 9 15 15 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 117.4498 123.931 119.6997 115.6623 123.8535 118.0647 118.0817 115.4981 107.8991 110.4188 108.1591 108.4653 105.9574 119.3744 121.5703 119.0493 117.7204 124.091 118.1886 119.2249 121.8002 118.9748 120.8473 118.6013 120.551 113.3093 125.3994 121.291 118.6859 118.89 122.424 120.4836 119.8757 119.6374 120.569 119.7638 119.6669 117.8829 119.7139 122.4029 119.6914 120.618 119.6904 120.6381 119.2611 120.1 119.7059 119.7155 120.5785 111.1328 111.128 105.4695 109.5446 109.721 109.7696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 19 19 11 11 11 8 8 8 22 22 22 6 6 22 22 2 2 3 3 4 4 20 20 21 21 6 6 10 10 6 6 9 9 4 4 13 13 4 4 11 11 7 7 23 23 7 7 24 24 1 1 8 8 5 5 9 9 8 8 25 25 10 10 26 26 11 11 28 28 13 13 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 19 19 19 6 6 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 8 16 31 32 33 7 20 21 7 20 21 11 13 11 13 9 15 9 15 9 10 9 10 9 10 12 23 12 23 14 24 14 24 1 16 1 16 17 25 17 25 5 15 5 15 15 26 15 26 18 28 18 28 14 27 14 27 18 29 18 29 12 27 12 27 17 30 17 30 16 30 16 178.7113 -1.0811 61.7657 -60.5019 -179.3958 -79.7541 159.1223 43.7492 110.3102 -10.8135 -126.1866 -172.6814 7.2301 -2.3767 177.5348 -179.4672 0.4155 0.4927 -179.6247 173.1569 -7.7416 -65.8599 113.2416 48.6318 -132.2667 178.5299 -1.3728 -0.5944 179.5029 -178.7764 1.4365 0.3279 -179.4592 -0.2059 179.5961 179.8772 -0.3208 -179.4533 1.2128 0.4578 -178.876 -179.6419 0.4798 0.2636 -179.6147 0.0776 -179.7206 179.8606 0.0624 179.81 -0.0174 0.0331 -179.7943 -179.9537 -0.1569 -0.0756 179.7211 -0.3141 179.994 179.0213 -0.6705 -0.204 -179.9949 179.5944 -0.1965 0.122 179.9998 179.951 -0.1712 0.0168 -179.8599 179.7061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:19,17,18,14,10,15,13,16,9,6,7,12,8,11,4,5,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s7;s7;s1s8;s5s9;s8;s10;s12s14;s11;s13;s16s17;s1;s6;s6;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.282928 0.000000 6.753096 2.162385 0.000000 2.691903 6.884728 5.917600 0.000000 6.494438 1.220655 1.220703 5.843903 0.000000 3.904212 6.079873 5.101259 1.487417 5.010298 0.000000 4.067138 4.729705 4.132691 2.511102 3.767769 1.512140 0.000000 2.343259 7.561842 6.933193 1.433111 6.652884 2.480943 3.168576 0.000000 4.741341 3.574261 2.735286 3.468705 2.486993 2.523847 1.398696 4.358003 0.000000 4.215817 4.944327 4.943626 3.228355 4.257667 2.529432 1.405190 3.272781 2.423624 0.000000 1.383512 7.845377 7.402436 2.483149 7.050192 3.675320 4.018418 1.430624 5.035199 3.920247 0.000000 5.439805 2.315123 2.315588 4.668619 1.480772 3.806707 2.415816 5.337558 1.402683 2.776896 5.801931 0.000000 3.629760 8.376668 7.848637 2.471885 7.500672 3.035290 3.799296 1.398775 5.147780 3.639900 2.424295 6.098829 0.000000 4.996273 4.131688 4.723295 4.499508 3.763268 3.818189 2.434750 4.506444 2.808133 1.397777 4.877179 2.408684 4.906522 0.000000 5.567408 2.736877 3.575134 5.106286 2.488098 4.329719 2.817630 5.416804 2.447489 2.423563 5.750766 1.402100 6.017036 1.396522 0.000000 2.468449 8.859091 8.628156 3.762834 8.166128 4.862146 5.139413 2.463720 6.233349 4.743125 1.391391 6.871423 2.815548 5.568276 6.596101 0.000000 4.159623 9.330234 9.014168 3.751827 8.556311 4.395020 4.964837 2.432727 6.322208 4.504035 2.781935 7.120275 1.402733 5.584003 6.822763 2.426077 0.000000 3.716414 9.550565 9.361931 4.250185 8.854786 5.144203 5.531199 2.821010 6.790199 4.988268 2.407795 7.462479 2.426876 5.885581 7.085132 1.403772 1.391800 0.000000 1.447081 7.947974 7.590322 4.130211 7.296874 5.331587 5.351181 3.682819 5.880259 5.367573 2.422723 6.375793 4.842483 5.913350 6.403579 2.872601 5.076599 4.274235 0.000000 4.563691 6.153290 4.819381 2.098152 4.990771 1.117005 2.178527 3.374190 2.639704 3.444777 4.529476 4.033184 3.959373 4.603428 4.849795 5.788630 5.354421 6.123654 5.959357 0.000000 4.608918 6.776307 5.918119 2.139711 5.759662 1.114899 2.166559 2.695449 3.319179 2.768159 4.063133 4.493614 2.690398 4.113100 4.828504 5.047551 4.020494 5.019263 6.046100 1.774084 0.000000 2.201769 6.518119 5.487172 1.030892 5.482836 2.088907 2.715451 2.052871 3.327257 3.535356 2.554083 4.455640 3.333574 4.617588 5.013095 3.940813 4.483786 4.722210 3.555103 2.448183 3.004587 0.000000 5.089380 3.897557 2.417963 3.641733 2.686829 2.752467 2.178612 4.789824 1.095447 3.426556 5.514333 2.164350 5.653523 3.903349 3.431786 6.811192 6.924423 7.423524 6.228454 2.413029 3.628366 3.386435 0.000000 4.157147 6.016061 6.015654 3.186999 5.351265 2.729447 2.165573 2.813164 3.412951 1.093637 3.512936 3.870501 2.835247 2.160597 3.412097 4.114464 3.538293 4.115121 5.318164 3.792133 2.642440 3.715112 4.331112 0.000000 4.499647 8.465210 7.827867 2.706002 7.541654 2.829805 3.775012 2.158061 5.121920 3.758480 3.419448 6.156392 1.089341 5.090733 6.161701 3.904634 2.160261 3.408802 5.801717 3.627964 2.128374 3.708842 5.558044 3.000739 0.000000 5.487738 4.800605 5.688530 5.256629 4.642372 4.688483 3.421314 5.000324 3.898942 2.160028 5.230400 3.400360 5.225648 1.090831 2.156969 5.667637 5.650602 5.860293 6.269136 5.561950 4.839295 5.431869 4.994174 2.485368 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7.750640 4.421744 4.817254 2.460093 5.776270 4.787408 2.814031 6.560597 1.415722 5.726093 6.565901 2.446224 0.000000 3.777661 9.828622 9.340508 4.250591 8.981867 5.241709 5.787613 2.853331 6.901495 5.612726 2.442619 7.711600 2.454390 6.602425 7.607882 1.419530 1.409322 0.000000 1.462043 11.197055 10.599540 4.106147 10.257491 5.540694 6.478913 3.727161 7.858318 6.258461 2.459193 8.841027 4.903103 7.479878 8.707137 2.907231 5.137948 4.325627 0.000000 4.449004 6.407940 5.192592 2.080159 5.230419 1.106704 2.156461 3.371942 2.863269 3.232447 4.467845 4.169225 4.051808 4.446015 4.841664 5.761947 5.449215 6.174098 5.841245 0.000000 4.599387 6.325749 5.019172 2.115623 5.120421 1.111389 2.163920 2.749950 2.753846 3.346794 4.086068 4.110986 2.848315 4.540885 4.866585 5.111454 4.189666 5.154229 6.030249 1.770954 0.000000 2.173711 8.004842 7.183078 1.019662 6.959267 2.149855 3.230107 2.057244 4.512260 3.492823 2.532350 5.633633 3.365371 4.879352 5.817176 3.934839 4.516997 4.748113 3.555322 2.312325 2.909556 0.000000 6.845138 3.958675 2.411702 4.200918 2.675681 2.775098 2.197225 5.018698 1.095208 3.445998 6.415335 2.164198 4.890090 3.922447 3.449988 7.442772 6.181047 7.343243 8.304141 2.873880 2.654689 4.870218 0.000000 4.041903 6.091147 6.077769 2.515749 5.368752 2.767446 2.165044 2.879041 3.423653 1.094537 3.719715 3.883760 3.321534 2.185042 3.445537 4.688828 4.381724 4.970200 5.296539 3.451986 3.624221 2.954216 4.347133 0.000000 4.559303 6.651237 5.929420 2.755478 5.689882 2.707245 2.906660 2.180676 3.670479 3.287309 3.445386 4.556419 1.094570 4.268920 4.838084 3.928704 2.175992 3.440799 5.867628 3.788445 2.354207 3.756325 4.015597 3.329364 0.000000 6.469586 4.849500 5.774483 4.949522 4.661903 4.754279 3.449503 5.229942 3.922656 2.176843 6.072159 3.414422 5.228054 1.094824 2.170452 6.796789 6.057991 6.791969 7.603023 5.337460 5.466813 5.416229 5.017242 2.514787 4.924904 0.000000 8.371260 2.434311 3.977688 6.271337 2.694536 5.487340 3.950001 6.744516 3.452735 3.456930 7.890977 2.172401 6.487438 2.197653 1.092822 8.677264 7.428715 8.470573 9.664322 5.908353 5.933686 6.871970 4.331783 4.369031 5.785940 2.536637 0.000000 2.790590 11.157266 10.658428 4.601002 10.277689 5.940990 6.701525 3.468282 8.006083 6.421948 2.177128 8.896324 3.928801 7.525005 8.714192 1.094536 3.436028 2.179962 2.600681 6.635166 6.116099 4.629069 8.478445 5.526747 5.023201 7.603297 9.615008 0.000000 5.319020 8.572779 8.094606 4.655178 7.785848 5.079327 5.298937 3.445794 6.058350 5.297202 3.909338 6.721648 2.172537 6.057939 6.745631 3.441172 1.095325 2.175834 6.214125 6.141050 4.704181 5.486567 6.423518 5.051276 2.492411 6.389972 7.523454 4.343488 0.000000 4.677850 10.664569 10.241875 5.345072 9.867951 6.317513 6.813541 3.948019 7.883104 6.585450 3.432514 8.630630 3.448420 7.481861 8.477010 2.180361 2.180415 1.094691 4.986332 7.259960 6.179556 5.821243 8.323886 5.943572 4.346204 7.594017 9.282814 2.504300 2.515536 0.000000 2.128635 11.399870 11.007568 4.647180 10.549382 6.095996 6.832786 4.107995 8.239507 6.393460 2.781148 9.094380 5.143827 7.489585 8.795744 2.892398 5.199603 4.253914 1.107319 6.506463 6.633018 4.202816 8.798189 5.354188 6.145986 7.458402 9.685398 2.388692 6.232570 4.781962 0.000000 2.128521 11.862776 11.128322 4.624784 10.872507 6.024392 7.095367 4.089201 8.433529 7.009969 2.772018 9.493078 5.124140 8.276502 9.454978 2.888554 5.181864 4.242825 1.107249 6.342184 6.338720 4.166232 8.783913 6.100977 6.128581 8.459407 10.438655 2.398027 6.214698 4.774422 1.809006 0.000000 2.050830 11.517409 10.895249 4.494784 10.572174 5.857686 6.819028 4.430023 8.179485 6.623916 3.340908 9.169576 5.723607 7.838513 9.050971 3.980159 6.116275 5.392232 1.100138 5.964800 6.446933 3.735707 8.603152 5.682495 6.609887 7.964974 10.005893 3.694961 7.205312 6.082918 1.805160 1.805641 0.000000 0.9141186 0.1499722 0.1448524 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= 211 212 212 212 212 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 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= 10153 NPrTT= 52444 LenC2= 8704 LenP2D= 28269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -875.436470761026 -875.510165385221 -0.073694624194 -868.892100857603 6.618064527618 -875.481630612586 -6.589529754983 -874.244789199809 1.236841412777 -875.811616389966 -1.566827190157 -875.821949792433 -0.010333402467 -875.826980997965 -0.005031205532 -875.833467367514 -0.006486369549 -875.833877357509 -0.000409989994 -875.833900608075 -0.000023250566 -875.833904654949 -0.000004046874 -875.833870166408 0.000034488541 -875.833868393246 0.000001773162 -875.833871543465 -0.000003150219 -875.833871599939 -0.000000056474 -875.833871829396 -0.000000229457 -875.833871888831 -0.000000059435 -875.833871891533 -0.000000002702 -875.833871891691 -0.000000000158 -875.833871891683 0.000000000008 -875.833871891684 -0.000000000001 -875.833871892 22 8.726657538328e+02 -4.757758988347e+03 1.652121312121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75777507e+00 2.24870896e-01 6.58599277e-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 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 1 1 1 -0.007367988 -0.005255377 -0.005808380 -0.055099623 0.004928658 0.078294057 -0.021270081 -0.042209088 -0.083758595 0.000505141 0.003372067 0.016509446 0.062409509 0.030767169 0.004711780 0.000472743 0.004072000 -0.022309830 0.004545458 0.000051178 -0.009089752 -0.002153282 -0.010063254 -0.010320756 -0.007753760 -0.005353506 -0.005242935 0.009085316 0.006015041 0.003462722 -0.009677442 0.007338061 -0.011609689 0.008467969 0.003068235 0.000647274 0.000032096 0.006710706 -0.002657525 0.003562716 0.003697142 0.007941802 -0.011769939 -0.001699583 0.009227396 0.004025741 -0.001254984 0.004201693 0.000827943 0.011500236 -0.003532453 0.010195425 -0.000669020 0.009106535 -0.011868284 -0.004177894 -0.007182378 0.000623690 0.002090040 0.006783381 -0.000496222 -0.007507139 0.001906081 0.003815335 0.000214554 -0.000298176 -0.000463738 0.000586896 0.000470964 0.000352041 0.000805299 -0.000500047 -0.000425443 0.002351325 -0.003114451 0.000453628 0.001333871 0.002253836 -0.000438392 -0.000582227 -0.001511278 0.001392502 -0.004207057 0.003846086 0.002306169 0.004106500 -0.000287344 0.003681315 0.001086804 0.002399232 0.001661322 -0.000976323 0.008825889 0.007575765 -0.003984744 0.001177387 0.002792369 -0.006155588 0.005458025 0.083758595 0.016376964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.857860436343 -875.857871740365 -0.000011304022 -875.857871598986 0.000000141379 -875.857871799655 -0.000000200668 -875.857871793003 0.000000006651 -875.857871820222 -0.000000027218 -875.857871821312 -0.000000001090 -875.857871821371 -0.000000000058 -875.857871821380 -0.000000000009 -875.857871821 9 8.716871347052e+02 -4.671685094873e+03 1.609821757257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 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 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0.74699 0.51354 0.92559 0.88987 0.82069 0.12036 0.05556 0.27064 1.17441 0.81411 0.75576 0.53275 0.86656 0.79664 0.94318 0.01628 0.15333 0.14166 1.17438 0.81406 0.75517 0.57225 0.89734 0.81053 0.90667 0.15254 0.19592 0.09267 1.17432 0.81413 0.74711 0.52218 0.90437 0.91631 0.81626 0.12256 0.03747 0.27114 1.17440 0.81415 0.75202 0.53374 0.89321 0.93058 0.78483 -0.00694 0.14892 0.22282 1.17437 0.81418 0.74883 0.53487 0.91599 0.89836 0.80024 0.11141 0.03961 0.22808 1.17435 0.81431 0.74804 0.68545 0.80166 0.89474 0.93647 0.11509 0.18465 0.17489 0.51139 0.24521 0.50971 0.25501 0.48859 0.18378 0.50656 0.20673 0.51149 0.20824 0.51638 0.24018 0.51413 0.24663 0.50688 0.20588 0.51580 0.24809 0.51620 0.26132 0.51594 0.26027 0.51154 0.26463 0.51135 0.26357 0.51323 0.24675 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 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 H H H -0.318339 -0.208218 -0.210392 -0.425705 0.019301 -0.536403 0.453753 0.303875 -0.509689 -0.380732 0.179946 0.385120 -0.331701 -0.194667 -0.371532 -0.325841 -0.247720 -0.265954 -0.529641 0.243398 0.235278 0.327637 0.286710 0.280273 0.243434 0.239244 0.287244 0.236111 0.222481 0.223789 0.223833 0.225080 0.240024 0.00000 2.12644039e+00 -1.66918512e+00 8.40585355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4049 -4.2426 2.1366 7.1957 -130.3867 -106.8725 -109.3876 6.4577 -3.4396 2.3336 -14.8378 8.6764 6.1613 6.4577 -3.4396 2.3336 297.9767 -133.5723 34.2581 84.4917 -158.5852 79.9011 7.3929 -36.7571 13.9415 -36.3346 -7849.0085 -1644.2712 -693.5708 1396.9957 -293.2702 1052.9721 64.6953 -259.4524 126.1870 -1554.6074 -1407.8103 -415.3781 86.9515 -68.8718 344.6990 0 -875.8578718 4.802E-9 1.37E-5 -11.0315106,6.4507177,4.5807929,4.80113,-2.557293,1.7349434 C01 [X(C14H14N2O3)] 2.1264404 -1.6691851 0.8405854 @ 0.000008882 0.000005202 -0.000019508 -0.000009372 0.000017398 0.000000227 -0.000008019 0.000011009 -0.000017868 -0.000013586 -0.000008469 0.000024837 0.000039559 -0.000039194 0.000027037 0.000005085 0.000002378 0.000006635 0.000017642 0.000011540 -0.000006039 0.000006645 -0.000023856 -0.000001199 0.000037245 -0.000030051 0.000001828 -0.000007740 0.000010632 0.000003300 -0.000016977 -0.000004929 0.000010431 -0.000066576 0.000035572 -0.000012275 0.000003385 0.000024991 -0.000006451 0.000005208 -0.000005362 0.000003606 0.000016648 -0.000002084 -0.000004319 0.000002581 0.000007502 -0.000000247 -0.000014839 -0.000003096 -0.000002232 0.000012078 -0.000008728 0.000003395 -0.000010358 0.000007157 0.000010603 -0.000007368 0.000000038 -0.000000322 0.000006400 0.000001564 -0.000006979 0.000001493 0.000000345 -0.000017077 -0.000004882 0.000007874 -0.000000986 -0.000000058 -0.000002186 0.000002375 -0.000002357 -0.000002872 0.000003302 -0.000001925 -0.000001161 0.000000106 -0.000001296 0.000001225 0.000000782 -0.000000416 -0.000006690 -0.000000868 0.000004772 0.000001036 0.000002117 -0.000000661 0.000002611 -0.000000706 -0.000000378 -0.000000012 -0.000001400 0.000000208 -0.000007135 -0.000002295 -0.000001025 -0.000002251 0.000000190 244.1613999999999 AuxInfo=1/0/N:19,17,18,14,10,15,13,16,9,6,7,12,8,11,4,5,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s7;s7;s1s8;s5s9;s8;s10;s12s14;s11;s13;s16s17;s1;s6;s6;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000293281 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:19,17,18,14,10,15,13,16,9,6,7,12,8,11,4,5,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s7;s7;s1s8;s5s9;s8;s10;s12s14;s11;s13;s16s17;s1;s6;s6;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12507.inp" -scrdir="/scratch/" chk=000293281-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293281 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 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000104 0.000034 0.032094 0.011303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.860134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.3183345689 218 512 218 68 68 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 0 244.1613999999999 AuxInfo=1/0/N:19,17,18,14,10,15,13,16,9,6,7,12,8,11,4,5,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s7;s7;s1s8;s5s9;s8;s10;s12s14;s11;s13;s16s17;s1;s6;s6;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.795460 0.000000 9.143491 2.279875 0.000000 2.645465 7.345557 6.517604 0.000000 8.825924 1.291567 1.292309 6.288560 0.000000 4.085560 6.181595 5.135851 1.453730 5.037656 0.000000 5.040936 4.817284 4.184749 2.530367 3.787295 1.537773 0.000000 2.380159 7.955744 7.250866 1.398946 6.962255 2.518089 3.330304 0.000000 6.409262 3.649449 2.771896 3.822069 2.490718 2.548295 1.413196 4.594544 0.000000 4.926315 5.017484 5.009683 2.911856 4.274292 2.578829 1.416121 3.444223 2.438441 0.000000 1.415127 9.283080 8.660244 2.424865 8.329882 3.792593 4.639565 1.434066 5.965705 4.532640 0.000000 7.426809 2.382908 2.383738 4.964137 1.485043 3.842281 2.435363 5.624913 1.410008 2.789272 6.950185 0.000000 3.687312 7.579564 6.921838 2.488342 6.635656 3.009163 3.473087 1.418069 4.491002 3.625376 2.447185 5.401968 0.000000 6.217413 4.184449 4.800229 4.325733 3.775935 3.880428 2.462151 4.754600 2.827903 1.414918 5.790800 2.416917 4.725414 0.000000 7.377218 2.776771 3.654311 5.199626 2.495396 4.395134 2.857608 5.723276 2.473594 2.452543 6.907845 1.412416 5.530682 1.408972 0.000000 2.506325 10.133391 9.600867 3.724624 9.238279 4.985959 5.712683 2.474889 6.981033 5.503599 1.405354 7.880429 2.834278 6.629301 7.757567 0.000000 4.224374 8.605413 8.072976 3.766436 7.750639 4.421743 4.817253 2.460092 5.776270 4.787407 2.814030 6.560597 1.415722 5.726093 6.565901 2.446224 0.000000 3.777661 9.828622 9.340508 4.250591 8.981867 5.241709 5.787613 2.853330 6.901495 5.612726 2.442619 7.711600 2.454390 6.602425 7.607882 1.419530 1.409322 0.000000 1.462043 11.197055 10.599541 4.106147 10.257491 5.540693 6.478913 3.727161 7.858318 6.258461 2.459193 8.841027 4.903104 7.479878 8.707137 2.907231 5.137947 4.325627 0.000000 4.449003 6.407941 5.192593 2.080160 5.230419 1.106705 2.156462 3.371943 2.863269 3.232448 4.467845 4.169225 4.051808 4.446016 4.841664 5.761948 5.449215 6.174098 5.841245 0.000000 4.599386 6.325748 5.019172 2.115623 5.120420 1.111388 2.163920 2.749951 2.753845 3.346794 4.086069 4.110985 2.848315 4.540885 4.866585 5.111454 4.189667 5.154229 6.030249 1.770954 0.000000 2.173711 8.004842 7.183078 1.019661 6.959266 2.149854 3.230106 2.057244 4.512259 3.492822 2.532351 5.633632 3.365370 4.879352 5.817175 3.934839 4.516996 4.748113 3.555323 2.312325 2.909556 0.000000 6.845137 3.958675 2.411702 4.200918 2.675681 2.775099 2.197225 5.018698 1.095208 3.445998 6.415335 2.164198 4.890089 3.922447 3.449988 7.442772 6.181047 7.343244 8.304141 2.873881 2.654689 4.870217 0.000000 4.041903 6.091147 6.077769 2.515749 5.368752 2.767446 2.165044 2.879041 3.423653 1.094537 3.719715 3.883760 3.321533 2.185042 3.445537 4.688828 4.381723 4.970200 5.296539 3.451986 3.624221 2.954215 4.347133 0.000000 4.559303 6.651237 5.929419 2.755478 5.689882 2.707245 2.906659 2.180675 3.670478 3.287308 3.445386 4.556418 1.094570 4.268919 4.838083 3.928705 2.175992 3.440800 5.867628 3.788446 2.354207 3.756325 4.015596 3.329363 0.000000 6.469586 4.849500 5.774483 4.949523 4.661903 4.754280 3.449502 5.229942 3.922656 2.176843 6.072159 3.414423 5.228054 1.094824 2.170452 6.796790 6.057991 6.791970 7.603023 5.337461 5.466813 5.416229 5.017243 2.514788 4.924904 0.000000 8.371260 2.434310 3.977688 6.271338 2.694536 5.487340 3.950001 6.744517 3.452735 3.456931 7.890977 2.172401 6.487438 2.197653 1.092822 8.677264 7.428715 8.470574 9.664323 5.908354 5.933686 6.871970 4.331783 4.369031 5.785939 2.536637 0.000000 2.790590 11.157266 10.658428 4.601002 10.277689 5.940990 6.701525 3.468281 8.006083 6.421948 2.177128 8.896324 3.928802 7.525006 8.714191 1.094535 3.436028 2.179962 2.600681 6.635166 6.116099 4.629069 8.478445 5.526747 5.023201 7.603298 9.615008 0.000000 5.319021 8.572779 8.094606 4.655178 7.785848 5.079327 5.298937 3.445794 6.058349 5.297202 3.909338 6.721648 2.172538 6.057939 6.745631 3.441173 1.095326 2.175835 6.214125 6.141051 4.704182 5.486568 6.423518 5.051276 2.492411 6.389973 7.523454 4.343488 0.000000 4.677851 10.664569 10.241876 5.345072 9.867951 6.317513 6.813541 3.948019 7.883104 6.585450 3.432514 8.630630 3.448421 7.481862 8.477010 2.180361 2.180416 1.094691 4.986333 7.259961 6.179557 5.821244 8.323886 5.943572 4.346204 7.594017 9.282814 2.504301 2.515536 0.000000 2.128635 11.399870 11.007568 4.647180 10.549382 6.095996 6.832786 4.107995 8.239507 6.393459 2.781148 9.094380 5.143826 7.489585 8.795744 2.892398 5.199602 4.253913 1.107319 6.506463 6.633018 4.202816 8.798189 5.354188 6.145985 7.458402 9.685399 2.388692 6.232570 4.781962 0.000000 2.128521 11.862776 11.128322 4.624784 10.872507 6.024392 7.095367 4.089201 8.433528 7.009969 2.772018 9.493078 5.124140 8.276503 9.454977 2.888553 5.181864 4.242825 1.107249 6.342184 6.338720 4.166233 8.783913 6.100977 6.128581 8.459407 10.438656 2.398026 6.214699 4.774423 1.809006 0.000000 2.050830 11.517409 10.895249 4.494784 10.572174 5.857686 6.819028 4.430024 8.179485 6.623916 3.340909 9.169576 5.723607 7.838513 9.050970 3.980159 6.116275 5.392232 1.100138 5.964800 6.446933 3.735707 8.603152 5.682494 6.609887 7.964974 10.005893 3.694962 7.205313 6.082919 1.805161 1.805642 0.000000 C14H14N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:19,17,18,14,10,15,13,16,9,6,7,12,8,11,4,5,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s7;s7;s1s8;s5s9;s8;s10;s12s14;s11;s13;s16s17;s1;s6;s6;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9141186 0.1499722 0.1448524 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= 10153 NPrTT= 52444 LenC2= 8704 LenP2D= 28269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -875.443438696719 -875.529972716957 -0.086534020239 -868.960369738497 6.569602978460 -875.472966246754 -6.512596508257 -874.446849410464 1.026116836290 -875.833354133884 -1.386504723420 -875.843938804662 -0.010584670778 -875.844093979834 -0.000155175172 -875.857035499596 -0.012941519762 -875.857707907114 -0.000672407518 -875.857743273156 -0.000035366042 -875.857769092370 -0.000025819214 -875.857780645350 -0.000011552979 -875.857789802736 -0.000009157387 -875.857791329172 -0.000001526436 -875.857809948843 -0.000018619671 -875.857810129873 -0.000000181029 -875.857810011398 0.000000118474 -875.857810119301 -0.000000107902 -875.857810198061 -0.000000078760 -875.857810199037 -0.000000000976 -875.857810199114 -0.000000000077 -875.857810199128 -0.000000000014 -875.857810199 23 8.716874750474e+02 -4.671685816338e+03 1.609822196523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. 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= 23871 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= 1.02D-14 1.00D-09 XBig12= 8.93D+02 1.89D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 3.62D+02 4.15D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.19D+00 1.21D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.27D-03 3.16D-03. 75 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.95D-07 4.51D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.31D-11 4.69D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.12D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.161 -6.041 147.668 14.636 5.711 142.765 484.617 -23.494 293.232 30.731 26.582 338.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2199.800S 2018-04-24T01:13:29.000+02:00 -18.80184 -18.79828 -18.79815 -14.20868 -14.01747 -9.97509 -9.96166 -9.95988 -9.95565 -9.94913 -9.94109 -9.93537 -9.93532 -9.93239 -9.92942 -9.90639 -9.90033 -9.89924 -9.89779 -1.10705 -0.97500 -0.95156 -0.86421 -0.81577 -0.76781 -0.74173 -0.71781 -0.68824 -0.67539 -0.64274 -0.63955 -0.62657 -0.56806 -0.55151 -0.54450 -0.52324 -0.49729 -0.49381 -0.46985 -0.46612 -0.45929 -0.45322 -0.44126 -0.42430 -0.42045 -0.41617 -0.41198 -0.40410 -0.39863 -0.39496 -0.37829 -0.37202 -0.35041 -0.34348 -0.33954 -0.33335 -0.32959 -0.31028 -0.29166 -0.27887 -0.26753 -0.26617 -0.25644 -0.25468 -0.24524 -0.23626 -0.20753 -0.16783 -0.13615 -0.06409 -0.04419 -0.02717 -0.01829 0.02640 0.05738 0.06772 0.07775 0.08393 0.08912 0.10247 0.10763 0.11214 0.11799 0.12833 0.13254 0.13766 0.14058 0.14624 0.15275 0.16032 0.16242 0.16615 0.17506 0.18310 0.18444 0.19186 0.21565 0.21828 0.22282 0.22636 0.23819 0.24535 0.25401 0.26048 0.26196 0.27039 0.28322 0.28707 0.29373 0.29729 0.30715 0.31651 0.31680 0.32513 0.33516 0.33842 0.34095 0.35786 0.36000 0.36432 0.36756 0.37655 0.38091 0.38918 0.39025 0.39415 0.40113 0.40431 0.41271 0.41687 0.42037 0.43065 0.44591 0.44928 0.46015 0.46824 0.49705 0.50048 0.51434 0.52490 0.53454 0.54435 0.55603 0.56380 0.59576 0.60499 0.61132 0.61671 0.62327 0.63284 0.63832 0.65203 0.65361 0.67673 0.68750 0.69729 0.70768 0.72949 0.73826 0.76573 0.78445 0.81018 0.81710 0.83131 0.83959 0.85775 0.88902 0.90975 0.92093 0.93319 0.93782 0.94787 0.96931 0.97482 0.99367 1.00718 1.03006 1.03652 1.04621 1.06170 1.07743 1.10306 1.11598 1.16050 1.17546 1.19496 1.21100 1.26193 1.27864 1.30410 1.33758 1.37520 1.42187 1.45575 1.49302 1.54801 1.56757 1.74303 1.78419 22.25927 22.29626 22.50558 22.53196 22.53488 22.54931 22.59105 22.60470 22.63906 22.66387 22.67599 22.69364 22.75654 22.78057 31.34421 31.54632 41.45012 41.55112 41.55477 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 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 H H H -0.318399 -0.208228 -0.210419 -0.425821 0.019255 -0.536318 0.453950 0.303904 -0.509798 -0.380828 0.180142 0.385348 -0.331824 -0.194700 -0.371638 -0.325876 -0.247657 -0.266000 -0.529592 0.243368 0.235233 0.327654 0.286722 0.280288 0.243475 0.239238 0.287257 0.236088 0.222468 0.223811 0.223817 0.225072 0.240012 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 O O O N N C C C C C C C C C C C C C C -0.318399 -0.208228 -0.210419 -0.098167 0.019255 -0.057717 0.453950 0.303904 -0.223077 -0.100541 0.180142 0.385348 -0.088349 0.044538 -0.084382 -0.089787 -0.025189 -0.042190 0.159309 0.00000 2.61210832e+00 -9.30382575e-01 5.71654953e-01 2.76160870e+02 -6.04145711e+00 1.47668476e+02 1.46357620e+01 5.71092956e+00 1.42764629e+02 -5.6174 -3.3496 -0.0005 0.0003 0.0006 6.2743 13.3948 27.5902 34.1927 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 13.0697 27.5210 34.1079 58.3417 93.0686 127.3947 140.3161 145.7171 178.3688 199.6184 221.6170 255.8535 263.2744 295.1993 314.3654 380.3405 420.1428 427.0219 450.5565 474.9309 479.9083 495.3781 523.5742 554.5471 562.3648 574.4776 635.0172 667.4845 671.3204 701.2999 719.8718 733.2125 738.6890 752.0379 798.1675 816.0464 828.3547 864.9698 898.3311 906.9927 955.4539 958.3343 989.0323 993.7400 999.3068 1010.3766 1046.0643 1079.9466 1084.0222 1090.6683 1116.0839 1132.8137 1152.7752 1172.3462 1173.3737 1191.6585 1200.7593 1221.8635 1251.1829 1277.1280 1283.8690 1322.4658 1333.5077 1369.5817 1399.4408 1405.0902 1429.4527 1433.1341 1445.4133 1459.0056 1463.7240 1464.9995 1477.5831 1480.3366 1521.3910 1588.6304 1598.3480 1616.1626 1620.1385 2943.9073 2961.8080 3024.2413 3049.7396 3122.7374 3132.3235 3145.0037 3146.5186 3154.1822 3156.3833 3165.8648 3171.1415 3187.8539 3572.5738 6.1835 4.5681 5.8868 9.5728 3.3880 5.9164 4.5852 5.1664 4.2189 3.3553 1.6141 2.0396 3.2159 4.7456 3.7384 7.0236 3.0477 5.6675 2.8802 4.7669 2.4852 1.4934 5.6586 4.3504 3.8838 6.3611 5.4063 5.9663 4.3675 2.9056 4.2225 4.0681 1.2864 7.5861 4.2237 1.5566 1.4264 5.4420 1.3745 1.4059 1.2896 1.3798 6.1081 6.6184 1.7038 1.6871 2.0267 2.0895 1.8254 2.3205 1.2594 1.9867 1.4445 1.1272 1.0660 2.7122 3.2858 7.1177 1.2612 1.3355 1.6132 1.7430 1.4682 10.7233 3.4738 4.5221 1.5369 2.8402 1.4623 1.4696 1.5032 1.0584 1.8206 1.3125 3.0797 6.5679 5.6297 6.6903 6.6472 1.0664 1.0326 1.0938 1.1040 1.0998 1.0847 1.0889 1.0877 1.0917 1.0939 1.0942 1.1002 1.0964 1.0771 0.0006 0.0020 0.0040 0.0192 0.0173 0.0566 0.0532 0.0646 0.0791 0.0788 0.0467 0.0787 0.1313 0.2437 0.2177 0.5986 0.3170 0.6089 0.3445 0.6335 0.3372 0.2159 0.9139 0.7882 0.7237 1.2369 1.2845 1.5662 1.1597 0.8420 1.2892 1.2885 0.4136 2.5278 1.5854 0.6107 0.5767 2.3989 0.6535 0.6814 0.6936 0.7466 3.5203 3.8508 1.0024 1.0148 1.3066 1.4358 1.2638 1.6263 0.9243 1.5021 1.1310 0.9128 0.8647 2.2692 2.7913 6.2609 1.1633 1.2834 1.5667 1.7961 1.5382 11.8510 4.0083 5.2601 1.8502 3.4370 1.8000 1.8432 1.8975 1.3384 2.3420 1.6946 4.1999 9.7662 8.4739 10.2960 10.2800 5.4453 5.3367 5.8943 6.0500 6.3190 6.2706 6.3459 6.3449 6.3989 6.4210 6.4616 6.5188 6.5645 8.0998 1.2975 0.4627 0.3790 0.2633 5.4472 6.0482 2.1716 0.8407 0.2458 4.5041 2.1544 0.8695 1.3115 1.4911 0.7493 3.0581 2.5662 0.5119 15.2291 1.0404 24.6781 99.1720 3.5095 8.5627 2.0205 1.7336 5.4244 3.2889 6.0688 34.9520 0.1410 20.0638 105.2996 12.8368 9.1668 40.4954 0.5929 3.7071 5.1556 5.0681 0.2774 10.4925 0.0228 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