Gaussian 09 GINC-KIMIK2072 CBGUSER 000271620 EM64L-G09RevD.01 15-Mar-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 312.1955999999998 0 1 AuxInfo=1/0/N:16,24,19,20,13,14,10,9,23,18,21,12,11,22,15,17,5,6,8,7,3,4,1,2/E:(3,4)(5,6)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:40O1O1O1O1N2NNNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10;s11;s11;s6;s12;s7s15;s15;s13;s14;s17;s8s21;s18s22;s19s20;s9;s9;s10;s10;s13;s14;s16;s16;s16;s6;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32180.inp" -scrdir="/scratch/" chk=000271620.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 000271620 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 23 24 7 7 8 8 6 12 15 34 17 22 10 11 25 26 12 27 28 13 14 16 19 29 20 30 17 18 31 32 33 21 23 35 24 36 24 37 22 38 23 39 40 1.2164 1.2367 1.2209 1.2206 1.3856 1.3072 1.3751 1.0491 1.4509 1.4665 1.5362 1.5063 1.1116 1.1091 1.5115 1.1103 1.1148 1.4035 1.4026 1.4945 1.397 1.0879 1.398 1.0873 1.4382 1.4382 1.1024 1.0998 1.1013 1.4137 1.3668 1.0966 1.3989 1.0892 1.3979 1.0891 1.3857 1.1058 1.4288 1.0984 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 5 5 15 1 1 2 3 3 4 10 10 10 11 11 25 9 9 9 12 12 27 9 9 13 5 5 10 11 11 19 11 11 20 6 6 17 12 12 12 31 31 32 7 7 15 15 15 23 13 13 24 14 14 24 17 17 22 8 8 21 18 18 22 19 19 20 5 6 6 6 7 7 7 8 8 8 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 15 34 34 2 17 17 4 22 22 11 25 26 25 26 26 12 27 28 27 28 28 13 14 14 10 16 16 19 29 29 20 30 30 17 18 18 31 32 33 32 33 33 15 21 21 23 35 35 24 36 36 24 37 37 22 38 38 21 23 23 22 39 39 20 40 40 120.5853 118.5065 121.5886 119.8854 123.1112 118.8562 118.0326 124.8285 117.5481 117.6234 112.1024 108.9391 110.2365 109.6552 110.6752 104.9738 112.0653 110.1271 109.375 108.9567 110.5176 105.598 120.12 120.25 119.6298 114.9869 127.0015 118.0097 120.0613 120.1075 119.8311 120.0593 120.2543 119.6862 120.0384 121.817 118.1441 111.5694 112.6335 112.3717 106.3069 107.399 106.1539 123.3717 116.9759 119.6524 121.2569 118.0781 120.6643 120.2346 119.8574 119.908 120.2331 119.8318 119.935 120.4094 119.2061 120.3845 120.3355 119.1154 120.5491 119.9877 121.5935 118.4188 119.7818 120.0875 120.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 6 6 5 5 34 34 1 1 2 2 3 3 4 4 11 11 11 25 25 25 26 26 26 10 10 25 25 26 26 9 9 27 27 28 28 9 9 14 14 9 9 13 13 5 5 5 10 10 10 11 11 29 29 11 11 30 30 6 6 18 18 6 6 17 17 7 7 15 15 15 15 35 35 13 13 36 36 14 14 37 37 17 17 38 38 8 8 21 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 12 12 15 15 15 15 17 17 17 17 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 15 34 10 16 17 18 17 18 15 21 15 21 21 23 21 23 12 27 28 12 27 28 12 27 28 13 14 13 14 13 14 5 16 5 16 5 16 19 29 19 29 20 30 20 30 31 32 33 31 32 33 24 36 24 36 24 37 24 37 7 21 7 21 23 35 23 35 22 38 22 38 22 39 22 39 20 40 20 40 19 40 19 40 8 23 8 23 18 39 18 39 178.9456 0.5517 179.9102 0.429 -179.957 0.2951 -1.5349 178.7173 179.8206 -0.1341 -0.1928 179.8525 179.97 0.0542 -0.0409 -179.9567 -62.8922 175.6493 60.0265 175.5629 54.1044 -61.5184 60.8775 -60.581 -176.2038 -74.1913 105.9621 46.9419 -132.9048 162.2849 -17.5617 117.216 -63.2533 -120.6554 58.8753 -5.0542 174.4765 -179.9403 0.2292 -0.0927 -179.9231 179.8779 0.0512 0.0305 -179.7962 -66.4611 174.0706 54.2306 114.0716 -5.3967 -125.2367 0.0823 -179.9144 179.9132 -0.0835 0.0425 -179.9514 179.8702 -0.1237 0.4708 -179.5756 -179.7721 0.1814 179.597 -0.696 -0.1555 179.5515 179.9128 -0.086 -0.0436 179.9575 -0.0098 179.9537 -179.7092 0.2543 -0.0092 179.9934 179.9875 -0.0099 -0.0533 179.9441 179.9406 -0.062 179.9594 -0.1261 -0.0418 179.8727 -179.93 0.1053 0.1544 -179.8102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12984 LenP2D= 40481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.09D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00234 0.00491 0.00811 0.00861 0.01044 0.01245 0.01446 0.01503 0.01534 0.01627 0.01753 0.01782 0.01838 0.01916 0.02026 0.02034 0.02085 0.02091 0.02095 0.02111 0.02114 0.02116 0.02124 0.02131 0.02171 0.02239 0.03910 0.04125 0.04364 0.04789 0.05376 0.05434 0.07166 0.07204 0.09010 0.09341 0.09624 0.09807 0.12762 0.12838 0.14731 0.15399 0.15952 0.15980 0.15999 0.16000 0.16001 0.16006 0.16007 0.16020 0.16074 0.16188 0.19745 0.20326 0.21500 0.21959 0.22005 0.22313 0.22494 0.23217 0.23609 0.24239 0.24651 0.24783 0.24983 0.25006 0.25011 0.25096 0.25399 0.25698 0.28127 0.30016 0.31523 0.31781 0.32179 0.32509 0.32529 0.32715 0.32868 0.33015 0.33441 0.33574 0.33731 0.33872 0.33972 0.34757 0.34912 0.34980 0.35042 0.35104 0.35403 0.36228 0.36608 0.38619 0.40029 0.40348 0.41604 0.41651 0.43153 0.45010 0.45590 0.45791 0.46655 0.46823 0.49793 0.50222 0.50811 0.59126 0.66210 0.76243 0.94464 0.95008 0.96972 RFO step: Lambda=-2.15239194D-09. 1 2 0.00052094 0.00000012 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.43206 2.49091 2.44694 2.44295 2.64166 2.49727 2.59724 1.96486 2.76014 2.78360 2.95973 2.87680 2.09188 2.09088 2.85843 2.09652 2.08559 2.68204 2.67915 2.86959 2.66849 2.07432 2.67246 2.07465 2.73400 2.71189 2.09461 2.08031 2.09386 2.66932 2.62834 2.06209 2.67370 2.07097 2.67095 2.07093 2.64302 2.06525 2.69297 2.06554 2.07040 2.03208 2.08921 2.18019 2.01374 2.12797 2.08690 2.06831 2.16588 2.05255 2.06475 1.97535 1.86842 1.91025 1.92276 1.92210 1.86080 1.98062 1.88640 1.91311 1.90348 1.89388 1.88412 2.10143 2.11424 2.06737 2.02682 2.17335 2.08300 2.10983 2.08534 2.08800 2.11027 2.08554 2.08732 2.12378 2.10703 2.05237 1.94787 1.93750 1.94845 1.87991 1.86795 1.87859 2.13238 2.03738 2.11343 2.11571 2.04491 2.12256 2.09678 2.09291 2.09349 2.09585 2.09251 2.09481 2.07797 2.09398 2.11124 2.07982 2.08421 2.11916 2.08772 2.12011 2.07535 2.08627 2.09830 2.09861 -3.13979 0.01269 -3.12789 0.00670 3.13536 -0.00646 -0.01611 3.12526 -3.13414 0.00662 0.00771 -3.13472 3.14144 0.00142 -0.00033 -3.14035 -1.13834 3.03140 0.98198 3.02299 0.90954 -1.13988 1.01266 -1.10079 3.13297 -1.31529 1.80760 0.77574 -2.38455 2.82346 -0.33684 2.01065 -1.12433 -2.16871 0.97950 -0.12039 3.02782 3.12137 -0.02693 -0.00201 3.13287 -3.11951 0.03304 0.00374 -3.12690 -1.10875 3.07703 0.98091 2.02563 -0.07178 -2.16790 -0.00131 3.13562 -3.13619 0.00075 -0.00214 -3.13855 3.12849 -0.00792 0.00208 -3.13864 -3.13929 0.00317 3.13958 -0.00644 -0.00223 3.13493 3.14094 -0.00068 -0.00147 3.14009 -0.00036 3.13970 -3.13733 0.00273 0.00295 3.13980 -3.13398 0.00287 -0.00125 -3.13810 3.13516 -0.00169 -3.14124 -0.00125 0.00038 3.14037 -3.14101 0.00207 0.00219 -3.13792 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00009 0.00010 0.00011 0.00008 0.00009 0.00010 -0.00007 -0.00005 -0.00008 -0.00006 -0.00009 -0.00008 0.00004 0.00006 0.00005 0.00007 0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 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0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 2.43208 2.49089 2.44695 2.44296 2.64166 2.49727 2.59725 1.96487 2.76012 2.78358 2.95971 2.87680 2.09187 2.09088 2.85843 2.09652 2.08559 2.68204 2.67914 2.86959 2.66849 2.07432 2.67246 2.07465 2.73401 2.71189 2.09461 2.08031 2.09386 2.66931 2.62834 2.06209 2.67369 2.07097 2.67095 2.07093 2.64303 2.06525 2.69297 2.06554 2.07040 2.03205 2.08921 2.18019 2.01374 2.12796 2.08690 2.06833 2.16587 2.05255 2.06476 1.97531 1.86844 1.91026 1.92274 1.92212 1.86080 1.98062 1.88641 1.91310 1.90346 1.89389 1.88412 2.10140 2.11427 2.06737 2.02682 2.17334 2.08300 2.10983 2.08534 2.08800 2.11026 2.08555 2.08732 2.12377 2.10704 2.05237 1.94789 1.93751 1.94843 1.87991 1.86794 1.87858 2.13237 2.03739 2.11342 2.11571 2.04490 2.12256 2.09677 2.09291 2.09349 2.09586 2.09251 2.09480 2.07798 2.09397 2.11124 2.07982 2.08421 2.11915 2.08772 2.12011 2.07535 2.08627 2.09831 2.09860 -3.13992 0.01253 -3.12793 0.00661 3.13535 -0.00649 -0.01610 3.12525 -3.13416 0.00660 0.00769 -3.13473 3.14142 0.00140 -0.00035 -3.14037 -1.13844 3.03131 0.98189 3.02293 0.90949 -1.13993 1.01257 -1.10086 3.13290 -1.31576 1.80711 0.77525 -2.38507 2.82297 -0.33735 2.01054 -1.12439 -2.16881 0.97945 -0.12050 3.02776 3.12134 -0.02695 -0.00202 3.13288 -3.11948 0.03307 0.00374 -3.12689 -1.10857 3.07719 0.98108 2.02577 -0.07166 -2.16777 -0.00131 3.13563 -3.13620 0.00074 -0.00213 -3.13854 3.12849 -0.00792 0.00209 -3.13864 -3.13926 0.00319 3.13959 -0.00643 -0.00224 3.13493 3.14092 -0.00068 -0.00149 3.14009 -0.00037 3.13969 -3.13734 0.00272 0.00296 3.13979 -3.13398 0.00285 -0.00126 -3.13809 3.13514 -0.00168 -3.14124 -0.00126 0.00037 3.14035 -3.14100 0.00208 0.00220 -3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002833 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.028780e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 23 24 7 7 8 8 6 12 15 34 17 22 10 11 25 26 12 27 28 13 14 16 19 29 20 30 17 18 31 32 33 21 23 35 24 36 24 37 22 38 23 39 40 1.287 1.3181 1.2949 1.2928 1.3979 1.3215 1.3744 1.0398 1.4606 1.473 1.5662 1.5223 1.107 1.1064 1.5126 1.1094 1.1036 1.4193 1.4177 1.5185 1.4121 1.0977 1.4142 1.0979 1.4468 1.4351 1.1084 1.1009 1.108 1.4125 1.3909 1.0912 1.4149 1.0959 1.4134 1.0959 1.3986 1.0929 1.4251 1.093 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 5 5 15 1 1 2 3 3 4 10 10 10 11 11 25 9 9 9 12 12 27 9 9 13 5 5 10 11 11 19 11 11 20 6 6 17 12 12 12 31 31 32 7 7 15 15 15 23 13 13 24 14 14 24 17 17 22 8 8 21 18 18 22 19 19 20 5 6 6 6 7 7 7 8 8 8 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 15 34 34 2 17 17 4 22 22 11 25 26 25 26 26 12 27 28 27 28 28 13 14 14 10 16 16 19 29 29 20 30 30 17 18 18 31 32 33 32 33 33 15 21 21 23 35 35 24 36 36 24 37 37 22 38 38 21 23 23 22 39 39 20 40 40 116.4297 119.7031 124.9154 115.3788 121.9238 119.5706 118.5056 124.0959 117.6024 118.3017 113.179 107.0528 109.4492 110.166 110.1283 106.6158 113.481 108.0826 109.6133 109.0614 108.5112 107.952 120.4031 121.1371 118.4514 116.1282 124.5237 119.347 120.8842 119.4811 119.6336 120.9094 119.4928 119.5949 121.6835 120.7241 117.5924 111.6047 111.0107 111.6377 107.7106 107.0256 107.6351 122.1762 116.7331 121.0906 121.2211 117.1645 121.6139 120.1364 119.9152 119.9479 120.0835 119.8923 120.0235 119.059 119.9761 120.9649 119.1647 119.4163 121.4189 119.6177 121.4733 118.9089 119.5346 120.2235 120.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 6 6 5 5 34 34 1 1 2 2 3 3 4 4 11 11 11 25 25 25 26 26 26 10 10 25 25 26 26 9 9 27 27 28 28 9 9 14 14 9 9 13 13 5 5 5 10 10 10 11 11 29 29 11 11 30 30 6 6 18 18 6 6 17 17 7 7 15 15 15 15 35 35 13 13 36 36 14 14 37 37 17 17 38 38 8 8 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 12 12 15 15 15 15 17 17 17 17 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 15 34 10 16 17 18 17 18 15 21 15 21 21 23 21 23 12 27 28 12 27 28 12 27 28 13 14 13 14 13 14 5 16 5 16 5 16 19 29 19 29 20 30 20 30 31 32 33 31 32 33 24 36 24 36 24 37 24 37 7 21 7 21 23 35 23 35 22 38 22 38 22 39 22 39 20 40 20 40 19 40 19 40 8 23 8 23 18 39 18 -179.8968 0.7268 -179.2148 0.384 179.6431 -0.3699 -0.9229 179.0641 -179.5731 0.3792 0.4415 -179.6061 179.9914 0.0814 -0.0189 -179.9288 -65.2219 173.6863 56.2633 173.2045 52.1128 -65.3103 58.0209 -63.0708 179.5061 -75.3605 103.568 44.4466 -136.6249 161.7721 -19.2995 115.2015 -64.4193 -124.2581 56.1211 -6.8981 173.4811 178.8415 -1.543 -0.1153 179.5002 -178.7347 1.893 0.2141 -179.1582 -63.5269 176.3007 56.2019 116.0599 -4.1125 -124.2113 -0.0752 179.658 -179.6902 0.043 -0.1225 -179.8256 179.2491 -0.454 0.1194 -179.8309 -179.868 0.1817 179.8846 -0.369 -0.1279 179.6185 179.9626 -0.0388 -0.0845 179.9141 -0.0207 179.8918 -179.7558 0.1567 0.1693 179.8975 -179.5638 0.1644 -0.0715 -179.7997 179.6312 -0.097 -179.9797 -0.0717 0.0217 179.9298 -179.9669 0.1184 0.1253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 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7.721075 0.000000 4.133419 4.809288 2.369375 2.376270 5.050969 4.213407 3.733959 1.473018 8.357046 7.384017 7.920985 6.326364 7.915840 7.870135 2.839017 7.015283 2.422930 2.434005 7.867620 7.819525 1.398628 0.000000 5.018061 5.081095 2.774479 3.663775 4.191182 3.713558 4.287180 2.502512 7.355225 6.369152 6.920907 5.511445 6.775820 7.062817 2.462338 6.453020 2.827646 1.390858 6.783102 7.068684 2.462713 1.425059 0.000000 8.892922 7.558824 9.026213 9.790998 5.226841 5.850611 7.854453 8.879043 4.373128 5.178097 2.850974 5.321337 2.449903 2.449816 6.253843 6.090228 7.244305 6.101647 1.414861 1.413407 7.967968 7.818377 6.930650 0.000000 9.716116 7.670645 10.797525 11.565340 4.391147 5.646336 8.450320 10.564553 1.106975 2.166866 2.169056 3.489757 2.763709 3.367417 6.728645 4.181989 8.044374 6.824460 4.133236 4.562179 9.188372 9.209822 8.121586 4.871746 0.000000 8.644036 6.489165 10.713086 11.133876 3.955734 4.918206 7.432171 10.275943 1.106444 2.198022 2.168177 2.813920 3.444548 2.668644 6.161207 2.911265 7.300905 6.616117 4.618411 4.073368 8.570830 8.850773 7.974089 4.873229 1.774849 0.000000 8.363498 6.304620 9.842629 10.433366 3.153456 4.338540 7.102596 9.496287 2.182327 1.109431 3.507649 2.148244 4.226490 4.483283 5.494039 2.857302 6.762664 5.759383 5.566383 5.765679 7.961032 8.095737 7.107644 6.224488 2.420233 2.529407 0.000000 8.079605 6.268036 8.552875 9.412404 2.452643 3.848532 6.794570 8.362418 2.198073 1.103645 2.802485 2.136837 3.016232 3.951981 4.717693 3.521018 6.129375 4.606585 4.240849 4.952740 7.153428 7.036445 5.881375 5.074856 2.528867 3.106756 1.789875 0.000000 9.724538 8.062646 9.375663 10.515264 4.434523 5.688803 8.482444 9.393555 2.753373 3.256971 2.180059 4.274556 1.097684 3.433918 6.324981 5.486646 7.701723 5.930958 2.175267 3.918231 8.549356 8.225020 6.979869 3.441768 2.614261 3.790097 4.030419 2.728051 0.000000 7.735496 5.820240 10.034025 10.248429 4.169087 4.669085 6.646551 9.509303 2.767556 3.712708 2.178954 3.533919 3.434380 1.097855 5.697345 3.484317 6.597098 6.259085 3.917545 2.176881 7.779650 8.151917 7.474882 3.441445 3.664493 2.431972 4.500345 4.368970 4.343848 0.000000 5.691118 3.467807 9.146246 8.987020 2.899297 2.872469 4.576088 8.392993 3.594056 3.333527 3.928912 2.184945 5.159766 3.583924 4.164311 1.108421 4.864491 5.206036 5.926065 4.616377 6.251475 6.936126 6.499178 5.700610 4.638872 3.160486 3.783851 4.192815 5.750775 2.923657 0.000000 7.101726 4.835185 10.218600 10.257431 3.400269 3.882155 5.958907 9.567738 3.005544 2.671744 3.998421 2.171753 5.257086 4.145148 5.256304 1.100853 6.147828 6.108026 6.345679 5.459109 7.533041 8.094939 7.478597 6.434880 3.793651 2.407972 2.613797 3.733963 5.583651 3.545517 1.784061 0.000000 5.570018 3.354261 9.056365 8.880438 2.856545 2.785096 4.457726 8.294327 4.251107 3.383299 4.988744 2.185052 6.080094 5.044216 4.071270 1.108020 4.754646 5.131551 7.027655 6.151673 6.142788 6.838448 6.417710 7.062235 5.132488 3.952572 3.421821 4.176241 6.405727 4.532373 1.781996 1.782877 0.000000 3.767394 1.769445 7.045964 6.760624 2.167742 1.039759 2.513905 6.208263 4.973849 4.106440 5.081486 2.602371 5.896034 4.897991 2.048184 2.480083 2.596424 3.352735 6.465416 5.567413 4.002043 4.755397 4.508869 6.319879 5.998616 4.987647 4.640655 4.499167 6.374153 4.635429 2.358928 3.572326 2.259508 0.000000 5.804537 4.943628 4.843272 5.789054 2.412500 2.643861 4.700406 4.671108 5.310370 4.292570 5.011873 3.683404 4.879584 5.429276 2.163342 4.908797 3.442938 1.091213 5.185230 5.705604 3.932438 3.437217 2.171724 5.592426 6.004318 6.026550 5.060452 3.722026 4.977667 5.910454 5.143993 5.810999 5.092497 3.672355 0.000000 10.025756 8.738190 8.949671 10.179224 5.656114 6.570339 8.917026 9.089137 4.729031 5.323399 3.452643 5.869855 2.176835 3.915645 6.843608 7.009156 8.029305 6.273703 1.095908 3.437737 8.611943 8.141326 6.991530 2.179670 4.854370 5.578021 6.283369 4.815065 2.501406 5.013412 6.934240 7.315885 7.937339 7.284477 5.497292 0.000000 8.100531 6.715801 9.627723 9.892805 5.444461 5.702307 7.182883 9.198642 4.738305 5.612267 3.452892 5.350448 3.916445 2.178468 6.259034 5.578467 6.966677 6.576251 3.438466 1.095890 7.837940 8.057480 7.476736 2.179160 5.494320 4.762065 6.593727 5.899929 5.014099 2.502573 4.848869 5.906710 6.515030 5.816102 6.347006 4.345882 0.000000 2.378443 3.953250 3.985523 2.450555 5.861975 4.635285 2.639977 2.701422 9.189582 8.264979 8.837512 6.946458 9.130194 8.525622 3.478181 7.185710 2.175382 3.934452 9.127425 8.519160 1.092882 2.173351 3.456443 8.825874 10.163990 9.444786 8.906079 8.185607 9.590763 8.547374 6.929255 8.279714 6.815106 4.708562 5.025305 9.584014 8.529045 0.000000 6.075498 6.160740 2.425709 3.980843 4.851325 4.610450 5.378977 2.696740 7.782337 6.821072 7.290571 6.162084 6.936241 7.550431 3.461567 7.249572 3.920136 2.171792 6.859836 7.479920 3.438057 2.175204 1.093038 7.139387 8.447474 8.509723 7.562995 6.180365 7.031105 8.085201 7.351941 8.227782 7.280178 5.482472 2.533544 6.896783 7.960253 4.340577 0.000000 9.275196 8.150974 9.077256 9.857241 6.086125 6.579461 8.327047 8.984241 5.468726 6.236360 3.946580 6.302621 3.443428 3.443921 6.814129 7.052789 7.685832 6.587319 2.182381 2.181262 8.264273 8.053953 7.241545 1.095608 5.946986 5.949079 7.296218 6.079792 4.346652 4.346984 6.587118 7.450456 7.988670 7.050773 6.163305 2.513457 2.513539 9.065430 7.381474 0.000000 0.3395728 0.1173644 0.1009679 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12878 LenP2D= 40060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.27D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1136.96610802264 -1137.10025981539 -0.134151792750 -1130.54264774431 6.557612071082 -1137.18653241584 -6.643884671531 -1137.35868056512 -0.172148149277 -1137.36922473572 -0.010544170606 -1137.40467001661 -0.035445280882 -1137.53246257516 -0.127792558550 -1137.55730944617 -0.024846871017 -1137.56761045113 -0.010301004960 -1137.56819868013 -0.000588228997 -1137.56829177561 -0.000093095478 -1137.56834749674 -0.000055721132 -1137.56835092498 -0.000003428243 -1137.56839327973 -0.000042354746 -1137.56839687370 -0.000003593971 -1137.56839272509 0.000004148604 -1137.56839867678 -0.000005951682 -1137.56840171330 -0.000003036523 -1137.56840177165 -0.000000058346 -1137.56840177703 -0.000000005381 -1137.56840177828 -0.000000001252 -1137.56840177841 -0.000000000131 -1137.56840177844 -0.000000000031 -1137.56840178 24 1.133767716841e+03 -6.550120931445e+03 2.331137218832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33076400e+00 5.72868890e-01 5.11170969e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.086662717 0.022294748 -0.042510191 0.079073860 0.050948028 -0.011384731 0.005437646 -0.079809877 0.057481188 -0.079298944 0.033340649 -0.047493476 -0.006079556 -0.013503475 0.007985801 0.015426347 0.010684463 -0.004382881 0.006130362 -0.055523382 0.040955044 0.057737684 0.038786632 -0.009515618 0.016205943 0.003067246 0.001385079 -0.003520346 -0.001484833 0.014398571 0.006466847 0.008011469 0.003689103 0.004562425 -0.004613490 0.010146358 -0.000381543 -0.001222436 0.003109057 -0.000514096 0.001713368 -0.001566558 -0.000205022 0.008169140 -0.005048757 0.000527727 0.010433880 -0.007759230 -0.005107631 -0.021763528 0.013569882 0.023389580 0.010776519 -0.000585310 -0.001759086 -0.009957835 0.004774611 -0.002451944 0.001916909 -0.011271023 -0.011171598 0.010988580 -0.011169903 0.019368431 -0.000039348 0.005916627 -0.021984827 -0.013323348 0.002622242 -0.003082172 -0.007275555 -0.006571886 -0.002811516 0.000946499 0.000691357 -0.001697790 -0.000948431 -0.000303676 0.001856135 0.001280976 -0.001758182 -0.001806691 0.005104559 -0.006072580 0.001632656 -0.000652618 0.005971893 0.001814635 0.006248121 -0.001667471 -0.001935952 -0.000252826 -0.004117949 0.001477644 -0.002018103 0.002131848 -0.004475758 0.002410737 0.000325900 -0.008758902 -0.010845878 0.005441664 -0.001688701 0.003402528 -0.002793139 -0.000496616 -0.004470339 0.001428347 -0.000739185 0.000613545 -0.004723677 0.006442298 -0.002398538 0.003652513 0.000435053 0.002725236 -0.001799598 -0.001354676 -0.003759991 -0.003181250 0.086662717 0.021085628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1137.60054046968 -1137.60063025448 -0.000089784805 -1137.60062988838 0.000000366104 -1137.60070932882 -0.000079440438 -1137.60070968349 -0.000000354677 -1137.60069702943 0.000012654059 -1137.60071221855 -0.000015189111 -1137.60071416357 -0.000001945028 -1137.60071417695 -0.000000013379 -1137.60071418004 -0.000000003091 -1137.60071418041 -0.000000000366 -1137.60071418046 -0.000000000047 -1137.60071418048 -0.000000000029 -1137.60071418 13 1.132385920132e+03 -6.493883649726e+03 2.303958716074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.188936 -0.272916 -0.212763 -0.207636 -0.013581 -0.433600 0.023130 0.015635 -0.556133 -0.516356 0.509473 0.195315 -0.396276 -0.414576 0.302347 -0.804752 0.260927 -0.292984 -0.226498 -0.220470 -0.498518 0.445941 -0.368779 -0.239214 0.228331 0.211441 0.220505 0.247662 0.229443 0.221892 0.255541 0.250894 0.252987 0.376980 0.301566 0.227180 0.227914 0.335300 0.292001 0.231583 0.00000 3.58854898e+00 4.52369738e-01 6.17722025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1212 1.1498 1.5701 9.3265 -172.1833 -143.2729 -137.0466 1.6644 4.0848 8.6237 -21.3490 7.5614 13.7877 1.6644 4.0848 8.6237 246.0866 -56.5898 -27.9969 86.9407 82.7160 15.8428 22.9187 -23.9669 9.9585 -37.5143 -11572.2040 -2872.5297 -1191.5085 -36.0965 677.3208 173.6974 165.9883 339.9062 58.5915 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AuxInfo=1/0/N:16,24,19,20,13,14,10,9,23,18,21,12,11,22,15,17,5,6,8,7,3,4,1,2/E:(3,4)(5,6)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:40O1O1O1O1N2NNNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10;s11;s11;s6;s12;s7s15;s15;s13;s14;s17;s8s21;s18s22;s19s20;s9;s9;s10;s10;s13;s14;s16;s16;s16;s6;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000271620 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:16,24,19,20,13,14,10,9,23,18,21,12,11,22,15,17,5,6,8,7,3,4,1,2/E:(3,4)(5,6)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:40O1O1O1O1N2NNNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10;s11;s11;s6;s12;s7s15;s15;s13;s14;s17;s8s21;s18s22;s19s20;s9;s9;s10;s10;s13;s14;s16;s16;s16;s6;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30816.inp" -scrdir="/scratch/" chk=000271620-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 000271620 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000048 0.127650 0.027352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.567368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.9383517889 272 640 272 86 86 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:16,24,19,20,13,14,10,9,23,18,21,12,11,22,15,17,5,6,8,7,3,4,1,2/E:(3,4)(5,6)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:40O1O1O1O1N2NNNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10;s11;s11;s6;s12;s7s15;s15;s13;s14;s17;s8s21;s18s22;s19s20;s9;s9;s10;s10;s13;s14;s16;s16;s16;s6;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277703 0.000000 6.277858 7.176185 0.000000 4.802836 6.319145 2.285746 0.000000 5.629423 3.908292 6.964938 7.377945 0.000000 4.232097 2.602608 6.383299 6.408106 1.397909 0.000000 1.286993 1.318131 6.063033 5.033434 4.345037 2.947205 0.000000 5.026869 6.106772 1.294864 1.292753 6.487775 5.686380 4.921821 0.000000 8.665935 6.618351 10.066875 10.688489 3.509090 4.674403 7.410842 9.742903 0.000000 7.839307 5.840478 9.115848 9.740066 2.407270 3.690830 6.558339 8.782494 1.566221 0.000000 8.506645 6.652506 9.509099 10.190550 3.649398 4.686473 7.289100 9.236075 1.522335 2.578275 0.000000 6.354825 4.328092 8.284353 8.620731 1.321499 2.311928 5.081358 7.777599 2.574678 1.512618 3.149328 0.000000 9.155115 7.500303 9.195527 10.167430 4.182195 5.293789 7.943203 9.112901 2.553179 3.292937 1.419274 4.023238 0.000000 8.017403 6.224758 9.574565 10.010286 4.022981 4.697492 6.889474 9.176954 2.561162 3.551505 1.417745 3.594721 2.437537 0.000000 3.702546 2.860898 5.039288 5.059597 2.397321 1.374401 2.545019 4.312007 5.798334 4.804488 5.601617 3.572760 5.953553 5.583329 0.000000 6.085419 3.844917 9.171165 9.161185 2.515328 2.804339 4.907881 8.488202 3.236227 2.616365 3.931383 1.518521 5.095732 3.983455 4.177239 0.000000 2.375933 2.389245 4.792028 4.180827 3.737844 2.463916 1.460606 3.769579 7.063079 6.123720 6.830903 4.775794 7.250046 6.607313 1.446768 5.049117 0.000000 4.840526 4.290872 4.164910 4.809407 2.800336 2.442086 3.826042 3.775400 6.027576 5.013619 5.701939 4.120703 5.707079 5.897283 1.435071 5.101283 2.464930 0.000000 9.338358 7.917603 8.953008 9.973322 4.945564 5.842900 8.209072 8.937562 3.856012 4.566976 2.462897 5.033148 1.412102 2.819760 6.270092 6.059977 7.449260 5.910988 0.000000 8.221616 6.717643 9.340614 9.810406 4.811139 5.306564 7.190391 9.000828 3.863207 4.758428 2.463704 4.697396 2.820574 1.414207 5.917527 5.158307 6.822165 6.093819 2.443589 0.000000 2.734853 3.644435 3.633014 2.768762 4.886834 3.749580 2.446387 2.476673 8.243880 7.293710 7.894306 6.037144 8.132602 7.683538 2.489785 6.433954 1.412540 2.841572 8.170919 7.721074 0.000000 4.133419 4.809288 2.369375 2.376270 5.050969 4.213407 3.733959 1.473018 8.357046 7.384017 7.920985 6.326364 7.915840 7.870135 2.839018 7.015283 2.422929 2.434006 7.867621 7.819525 1.398628 0.000000 5.018061 5.081095 2.774479 3.663774 4.191182 3.713557 4.287180 2.502512 7.355225 6.369152 6.920907 5.511444 6.775819 7.062817 2.462339 6.453020 2.827646 1.390857 6.783102 7.068684 2.462713 1.425060 0.000000 8.892922 7.558824 9.026213 9.790997 5.226842 5.850612 7.854453 8.879043 4.373128 5.178097 2.850974 5.321337 2.449903 2.449816 6.253843 6.090229 7.244305 6.101647 1.414860 1.413408 7.967968 7.818377 6.930650 0.000000 9.716115 7.670645 10.797524 11.565340 4.391147 5.646336 8.450319 10.564553 1.106975 2.166865 2.169055 3.489756 2.763709 3.367417 6.728644 4.181988 8.044374 6.824460 4.133236 4.562179 9.188371 9.209821 8.121585 4.871746 0.000000 8.644035 6.489165 10.713086 11.133875 3.955733 4.918206 7.432170 10.275942 1.106444 2.198022 2.168176 2.813919 3.444548 2.668644 6.161206 2.911264 7.300905 6.616117 4.618411 4.073368 8.570830 8.850772 7.974088 4.873229 1.774848 0.000000 8.363498 6.304620 9.842629 10.433366 3.153456 4.338540 7.102595 9.496287 2.182327 1.109431 3.507649 2.148244 4.226490 4.483283 5.494040 2.857301 6.762664 5.759383 5.566383 5.765679 7.961031 8.095737 7.107644 6.224488 2.420233 2.529406 0.000000 8.079605 6.268037 8.552876 9.412404 2.452644 3.848533 6.794570 8.362419 2.198073 1.103644 2.802485 2.136837 3.016232 3.951981 4.717694 3.521018 6.129376 4.606586 4.240850 4.952741 7.153428 7.036446 5.881375 5.074857 2.528866 3.106755 1.789874 0.000000 9.724537 8.062646 9.375663 10.515263 4.434523 5.688804 8.482444 9.393555 2.753374 3.256971 2.180060 4.274557 1.097685 3.433918 6.324981 5.486647 7.701723 5.930958 2.175267 3.918232 8.549356 8.225021 6.979868 3.441768 2.614261 3.790098 4.030419 2.728051 0.000000 7.735496 5.820240 10.034025 10.248429 4.169087 4.669085 6.646550 9.509303 2.767556 3.712708 2.178954 3.533919 3.434380 1.097855 5.697344 3.484317 6.597098 6.259084 3.917545 2.176880 7.779650 8.151917 7.474882 3.441446 3.664492 2.431972 4.500345 4.368971 4.343848 0.000000 5.691117 3.467807 9.146247 8.987020 2.899298 2.872469 4.576087 8.392993 3.594056 3.333528 3.928912 2.184945 5.159767 3.583924 4.164311 1.108422 4.864491 5.206037 5.926066 4.616377 6.251475 6.936127 6.499178 5.700611 4.638872 3.160486 3.783851 4.192816 5.750776 2.923658 0.000000 7.101725 4.835185 10.218600 10.257431 3.400268 3.882156 5.958907 9.567738 3.005544 2.671744 3.998420 2.171753 5.257086 4.145148 5.256304 1.100852 6.147828 6.108026 6.345678 5.459109 7.533041 8.094939 7.478597 6.434881 3.793650 2.407971 2.613796 3.733962 5.583651 3.545517 1.784061 0.000000 5.570017 3.354261 9.056365 8.880437 2.856545 2.785096 4.457725 8.294327 4.251108 3.383300 4.988744 2.185052 6.080094 5.044216 4.071270 1.108021 4.754646 5.131551 7.027655 6.151673 6.142787 6.838448 6.417710 7.062236 5.132488 3.952571 3.421822 4.176242 6.405728 4.532373 1.781996 1.782878 0.000000 3.767394 1.769445 7.045965 6.760624 2.167741 1.039759 2.513905 6.208263 4.973849 4.106440 5.081486 2.602370 5.896034 4.897991 2.048184 2.480083 2.596425 3.352736 6.465416 5.567413 4.002043 4.755398 4.508869 6.319879 5.998615 4.987647 4.640655 4.499167 6.374153 4.635428 2.358927 3.572326 2.259508 0.000000 5.804537 4.943627 4.843272 5.789054 2.412500 2.643862 4.700406 4.671108 5.310371 4.292570 5.011873 3.683404 4.879583 5.429276 2.163343 4.908797 3.442938 1.091213 5.185230 5.705604 3.932437 3.437218 2.171724 5.592426 6.004317 6.026549 5.060452 3.722027 4.977667 5.910454 5.143994 5.810998 5.092497 3.672355 0.000000 10.025756 8.738190 8.949671 10.179224 5.656115 6.570339 8.917026 9.089137 4.729031 5.323399 3.452643 5.869855 2.176835 3.915645 6.843609 7.009157 8.029306 6.273703 1.095909 3.437738 8.611943 8.141327 6.991530 2.179670 4.854370 5.578021 6.283369 4.815066 2.501406 5.013412 6.934240 7.315885 7.937340 7.284477 5.497293 0.000000 8.100531 6.715801 9.627724 9.892804 5.444461 5.702308 7.182883 9.198642 4.738305 5.612267 3.452892 5.350449 3.916445 2.178469 6.259034 5.578468 6.966678 6.576251 3.438466 1.095890 7.837940 8.057480 7.476737 2.179160 5.494320 4.762066 6.593728 5.899930 5.014100 2.502574 4.848870 5.906711 6.515030 5.816102 6.347006 4.345882 0.000000 2.378443 3.953249 3.985523 2.450555 5.861974 4.635285 2.639977 2.701422 9.189582 8.264978 8.837511 6.946458 9.130193 8.525621 3.478180 7.185710 2.175381 3.934452 9.127424 8.519159 1.092882 2.173351 3.456442 8.825874 10.163989 9.444785 8.906078 8.185607 9.590763 8.547373 6.929255 8.279713 6.815105 4.708562 5.025304 9.584014 8.529045 0.000000 6.075498 6.160739 2.425710 3.980843 4.851325 4.610450 5.378978 2.696741 7.782337 6.821072 7.290571 6.162084 6.936240 7.550430 3.461567 7.249572 3.920135 2.171791 6.859836 7.479919 3.438057 2.175205 1.093038 7.139386 8.447473 8.509722 7.562995 6.180365 7.031105 8.085201 7.351941 8.227781 7.280178 5.482472 2.533543 6.896782 7.960253 4.340577 0.000000 9.275195 8.150974 9.077257 9.857241 6.086125 6.579461 8.327047 8.984241 5.468726 6.236359 3.946581 6.302620 3.443427 3.443920 6.814129 7.052789 7.685833 6.587318 2.182381 2.181262 8.264273 8.053953 7.241545 1.095608 5.946986 5.949080 7.296217 6.079793 4.346652 4.346983 6.587119 7.450456 7.988670 7.050773 6.163305 2.513457 2.513539 9.065429 7.381474 0.000000 C16H16N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:16,24,19,20,13,14,10,9,23,18,21,12,11,22,15,17,5,6,8,7,3,4,1,2/E:(3,4)(5,6)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:40O1O1O1O1N2NNNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10;s11;s11;s6;s12;s7s15;s15;s13;s14;s17;s8s21;s18s22;s19s20;s9;s9;s10;s10;s13;s14;s16;s16;s16;s6;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3395728 0.1173644 0.1009679 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= 15576 NPrTT= 80752 LenC2= 12878 LenP2D= 40060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.27D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1136.96984142823 -1137.11589368125 -0.146052253024 -1126.66424351619 10.451650165065 -1137.05502269819 -10.390779182000 -1136.97039360181 0.084629096383 -1137.53988296993 -0.569489368126 -1137.46158007398 0.078302895951 -1137.39439103241 0.067189041569 -1137.59269731562 -0.198306283214 -1137.59691459898 -0.004217283351 -1137.60017452641 -0.003259927437 -1137.60061665740 -0.000442130983 -1137.60064914886 -0.000032491466 -1137.60065422660 -0.000005077743 -1137.60062326993 0.000030956669 -1137.60062826900 -0.000004999066 -1137.60061601064 0.000012258357 -1137.60062846290 -0.000012452257 -1137.60062941227 -0.000000949366 -1137.60062941970 -0.000000007432 -1137.60062942488 -0.000000005181 -1137.60062942516 -0.000000000276 -1137.60062942524 -0.000000000080 -1137.60062942529 -0.000000000049 -1137.60062943 24 1.132386524289e+03 -6.493885214490e+03 2.303959708987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.41D+03 2.88D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.11D+03 7.01D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 2.50D+00 1.52D-01. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.39D-03 4.26D-03. 94 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 4.99D-07 4.97D-05. 22 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 5.23D-11 9.55D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.33D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.505 -49.982 253.253 43.976 26.613 174.781 714.702 -131.615 600.610 162.755 125.148 384.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5630.400S 2018-03-15T18:26:02.000+01:00 -18.81383 -18.81282 -18.79918 -18.79886 -14.22488 -14.21117 -14.08850 -14.05933 -10.00956 -9.99820 -9.98423 -9.97786 -9.95960 -9.95419 -9.94393 -9.92987 -9.92824 -9.92669 -9.92506 -9.91636 -9.91617 -9.91579 -9.91482 -9.91475 -1.11948 -1.10797 -0.97197 -0.95964 -0.95261 -0.85508 -0.81675 -0.78900 -0.77424 -0.74426 -0.72882 -0.69925 -0.68381 -0.67297 -0.67200 -0.64560 -0.61491 -0.59124 -0.56116 -0.55659 -0.54740 -0.52828 -0.51833 -0.49762 -0.48279 -0.48045 -0.47630 -0.47229 -0.46873 -0.46863 -0.44642 -0.43742 -0.42916 -0.42550 -0.42231 -0.42128 -0.40911 -0.40173 -0.39911 -0.39271 -0.38297 -0.37537 -0.36643 -0.35975 -0.35182 -0.35019 -0.33126 -0.32535 -0.30777 -0.30645 -0.28782 -0.28319 -0.28243 -0.27709 -0.26577 -0.26312 -0.25683 -0.24574 -0.23803 -0.23587 -0.22946 -0.21937 -0.15164 -0.13735 -0.07787 -0.06055 -0.04905 -0.04652 -0.03461 0.03266 0.04347 0.06570 0.06693 0.07379 0.07460 0.08049 0.09185 0.09719 0.10040 0.10454 0.11633 0.11968 0.12452 0.12631 0.13193 0.13414 0.13957 0.14383 0.14912 0.15175 0.15407 0.15787 0.16236 0.16900 0.17341 0.18111 0.18816 0.19568 0.19821 0.20952 0.22366 0.22556 0.23292 0.23870 0.24539 0.25613 0.25759 0.26641 0.27570 0.27983 0.28146 0.28210 0.29629 0.29766 0.30090 0.31101 0.31253 0.31532 0.32613 0.33279 0.33673 0.34107 0.34565 0.34621 0.35483 0.35692 0.36161 0.36407 0.36878 0.37126 0.37534 0.37891 0.38283 0.38532 0.40022 0.40424 0.41447 0.42491 0.42791 0.43529 0.44620 0.44895 0.46425 0.46619 0.47339 0.47726 0.48508 0.48856 0.50859 0.51256 0.52327 0.52722 0.53972 0.54326 0.55189 0.55817 0.57436 0.58925 0.59291 0.59814 0.60614 0.61061 0.61659 0.62211 0.62790 0.64282 0.65353 0.65885 0.66696 0.67209 0.67470 0.68565 0.69697 0.71927 0.73061 0.73880 0.74786 0.79474 0.80586 0.82068 0.84474 0.85995 0.87554 0.89007 0.89721 0.90584 0.91244 0.92820 0.93646 0.94750 0.95945 0.96562 0.98639 0.99708 1.01989 1.03518 1.04786 1.05827 1.06652 1.07865 1.08995 1.10698 1.11141 1.13178 1.15546 1.16261 1.16971 1.22868 1.23549 1.26325 1.27936 1.31461 1.33496 1.35219 1.36862 1.38434 1.41201 1.43980 1.49772 1.50612 1.55617 1.59445 1.73895 1.77479 22.21356 22.29800 22.42747 22.52600 22.52794 22.54536 22.54705 22.59266 22.61228 22.61459 22.64315 22.65597 22.66454 22.67211 22.73005 22.76835 31.32513 31.35387 31.47286 31.50793 41.44574 41.44982 41.54056 41.56644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.188970 -0.272980 -0.212773 -0.207654 -0.013601 -0.433801 0.023194 0.015642 -0.555884 -0.516524 0.509349 0.195390 -0.396182 -0.414717 0.302546 -0.804731 0.260851 -0.292749 -0.226516 -0.220381 -0.498213 0.445764 -0.368807 -0.239232 0.228321 0.211413 0.220508 0.247719 0.229416 0.221937 0.255510 0.250858 0.252964 0.376991 0.301500 0.227183 0.227881 0.335205 0.291992 0.231584 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 23 24 O O O O N N N N C C C C C C C C C C C C C C C C -0.188970 -0.272980 -0.212773 -0.207654 -0.013601 -0.056810 0.023194 0.015642 -0.116151 -0.048297 0.509349 0.195390 -0.166766 -0.192780 0.302546 -0.045399 0.260851 0.008751 0.000667 0.007500 -0.163008 0.445764 -0.076816 -0.007648 0.00000 -3.50945235e+00 5.10805224e-01 -9.41050124e-01 3.31505212e+02 -4.99821009e+01 2.53253431e+02 4.39761020e+01 2.66129906e+01 1.74781029e+02 -12.2467 -6.9414 -1.9221 -0.0004 0.0002 0.0007 1.2305 17.2434 18.4104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.2027 17.2424 18.0728 43.9989 51.8735 60.5692 62.8829 76.8858 116.0229 128.8721 146.2889 155.9852 164.8326 187.8235 227.7199 250.0426 273.2253 320.3914 323.3097 343.7078 363.1258 386.2762 402.2902 407.4051 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