Gaussian 09 GINC-KIMIK2070 CBGUSER 000264643 EM64L-G09RevD.01 26-Feb-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 300.1848999999998 0 1 AuxInfo=1/0/N:23,21,22,10,13,14,9,20,17,15,18,11,19,12,16,6,5,8,7,3,4,1,2/E:(2,3)(5,6)(20,21)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5;s11;s11;s6s10;s7s12;s12;s16;s8s18;s17s19;s13;s14;s21s22;s9;s9;s10;s10;s13;s14;s15;s17;s18;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25511.inp" -scrdir="/scratch/" chk=000264643.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 000264643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 7 7 8 8 6 12 33 15 16 19 10 11 24 25 15 26 27 13 14 16 17 21 28 22 29 30 18 20 31 19 32 20 34 23 35 23 36 37 1.2159 1.2351 1.2205 1.22 1.3867 1.3799 1.0512 1.3017 1.4542 1.4683 1.5359 1.5055 1.1115 1.1101 1.5044 1.1124 1.1134 1.4027 1.4036 1.4359 1.4356 1.398 1.0881 1.397 1.088 1.1028 1.4131 1.3688 1.0964 1.3865 1.106 1.4267 1.0987 1.398 1.0895 1.3989 1.0893 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 1 1 2 3 3 4 10 10 10 11 11 24 9 9 9 15 15 26 9 9 13 5 5 16 11 11 21 11 11 22 6 6 10 7 7 12 12 12 20 16 16 19 8 8 18 17 17 19 13 13 23 14 14 23 21 21 22 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 33 33 15 2 16 16 4 19 19 11 24 25 24 25 25 15 26 27 26 27 27 13 14 14 16 17 17 21 28 28 22 29 29 10 30 30 12 18 18 20 31 31 19 32 32 18 20 20 19 34 34 23 35 35 23 36 36 22 37 37 118.6021 121.6185 119.7791 118.3416 123.3551 118.6873 117.9576 124.9767 117.4577 117.5656 112.2852 109.0909 109.7715 109.7321 110.8769 104.804 111.3344 109.6164 110.3583 111.3796 108.4305 105.5608 120.2962 120.0984 119.6052 120.1258 121.657 118.2171 120.0723 120.2589 119.6666 120.0779 120.1029 119.8188 117.5989 127.2376 115.1628 123.3882 116.9087 119.703 121.226 118.298 120.476 120.3378 119.273 120.3892 120.2863 119.1495 120.5642 119.9518 121.5241 118.5241 120.2324 119.8145 119.953 120.2304 119.8593 119.9102 119.7814 120.1223 120.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 33 6 6 33 33 5 5 1 1 2 2 3 3 4 4 11 11 11 24 24 24 25 25 25 10 10 24 24 25 25 9 9 26 26 27 27 9 9 14 14 9 9 13 13 5 5 17 17 5 5 16 16 11 11 28 28 11 11 29 29 7 7 12 12 12 12 31 31 16 16 32 32 8 8 18 18 13 13 35 35 14 14 36 36 5 5 5 5 5 5 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 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 6 6 12 12 12 12 15 15 16 16 16 16 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 15 15 16 17 16 17 10 30 12 18 12 18 18 20 18 20 15 26 27 15 26 27 15 26 27 13 14 13 14 13 14 6 30 6 30 6 30 21 28 21 28 22 29 22 29 7 18 7 18 20 31 20 31 23 35 23 35 23 36 23 36 19 32 19 32 19 34 19 34 8 20 8 20 17 34 17 34 22 37 22 37 21 37 21 37 -179.5033 0.7046 -179.6815 0.3601 0.1146 -179.8438 179.2982 -0.3899 179.9596 0.002 -0.0069 -179.9645 179.9733 -0.0159 -0.0218 179.989 65.8007 -170.5106 -54.6607 -172.332 -48.6433 67.2067 -58.0183 65.6705 -178.4796 -105.1131 74.7596 133.3856 -46.7416 18.0874 -162.0398 132.4847 -47.7896 9.804 -170.4704 -105.9255 73.8002 179.7795 -0.762 -0.0939 179.3646 -179.7403 0.4998 0.1334 -179.6265 0.1913 -179.8523 -179.8489 0.1076 179.8723 -0.1198 -0.087 179.9209 -0.0573 179.8585 -179.519 0.3968 -0.0219 -179.923 179.7387 -0.1625 179.8986 -0.0877 -0.0607 179.9531 0.0176 -179.9793 -179.9904 0.0126 -179.9995 -0.0105 -0.0134 179.9756 -179.9782 0.0189 0.0327 -179.9702 0.169 -179.9844 -179.7466 0.1 -0.1294 -179.976 179.7717 -0.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 10771 LenP2D= 33976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.12D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00310 0.00596 0.00789 0.01107 0.01344 0.01486 0.01531 0.01535 0.01626 0.01727 0.01774 0.01846 0.01930 0.02037 0.02047 0.02080 0.02087 0.02090 0.02104 0.02109 0.02115 0.02115 0.02121 0.02122 0.02232 0.03066 0.04059 0.04184 0.04613 0.05424 0.05470 0.09234 0.09423 0.09643 0.09931 0.12927 0.12979 0.14868 0.15768 0.15994 0.16000 0.16000 0.16000 0.16006 0.16015 0.16029 0.16045 0.20067 0.21659 0.21999 0.22005 0.22248 0.22277 0.22496 0.23155 0.23190 0.23640 0.24571 0.24940 0.24990 0.25005 0.25011 0.25065 0.25297 0.27043 0.28961 0.30721 0.31986 0.32227 0.32422 0.32497 0.32529 0.32668 0.33287 0.33505 0.33853 0.34132 0.34878 0.34914 0.35011 0.35040 0.35159 0.36442 0.36966 0.38975 0.39941 0.40595 0.41633 0.41699 0.42741 0.45282 0.45715 0.45935 0.46345 0.46755 0.48417 0.49867 0.50333 0.63845 0.68162 0.88519 0.93659 0.95237 0.97652 RFO step: Lambda=-4.62978544D-08. 1 2 3 0.00128163 0.00000101 0.00000000 0.00000060 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.43100 2.48627 2.44629 2.44225 2.64009 2.60037 1.96795 2.48142 2.76448 2.78480 2.95809 2.88004 2.09161 2.08903 2.84152 2.08690 2.09619 2.68059 2.68357 2.73222 2.71200 2.67298 2.07381 2.66901 2.07464 2.09235 2.66849 2.62934 2.06214 2.64330 2.06538 2.69112 2.06566 2.67122 2.07073 2.67373 2.07083 2.07022 2.08939 2.16794 2.02585 2.02883 2.13119 2.08479 2.06720 2.16698 2.05208 2.06413 1.97815 1.87039 1.89868 1.91905 1.92611 1.86742 1.96934 1.92145 1.88853 1.90242 1.90057 1.87930 2.11570 2.10055 2.06675 2.12827 2.10417 2.05075 2.10977 2.08497 2.08840 2.11042 2.08602 2.08669 2.09431 2.14027 2.04861 2.13279 2.03604 2.11436 2.11683 2.04665 2.11971 2.07872 2.09342 2.11105 2.08026 2.08473 2.11819 2.08753 2.11961 2.07605 2.09662 2.09168 2.09488 2.09649 2.09267 2.09401 2.08631 2.09836 2.09851 -3.12547 0.01425 -3.13793 0.00498 0.00539 -3.13489 -3.14079 -0.00228 3.13801 -0.00332 -0.00321 3.13865 3.13997 -0.00147 -0.00160 3.14014 1.10150 -3.05209 -1.00258 -3.06136 -0.93176 1.11775 -1.04806 1.08154 3.13105 -1.83419 1.28622 2.35619 -0.80659 0.30019 -2.86259 2.14573 -0.99295 0.00545 -3.13322 -2.04028 1.10424 3.11740 -0.03409 -0.00341 3.12829 -3.11760 0.03585 0.00340 -3.12635 0.00257 -3.13930 -3.14030 0.00102 3.13949 -0.00081 -0.00085 -3.14115 -0.00004 3.13888 -3.13172 0.00720 0.00007 -3.13579 3.12981 -0.00606 3.14080 -0.00072 -0.00053 3.14113 0.00020 -3.14086 3.14044 -0.00062 3.14158 -0.00016 -0.00008 3.14136 -3.14141 -0.00034 0.00033 3.14140 0.00356 3.13986 -3.13535 0.00095 -0.00357 -3.13987 3.13228 -0.00401 0.00003 -0.00011 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00004 0.00006 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00029 -0.00020 -0.00028 -0.00036 -0.00027 -0.00035 -0.00036 -0.00028 -0.00035 0.00226 0.00202 0.00243 0.00219 0.00227 0.00203 0.00026 -0.00006 0.00024 -0.00008 0.00015 -0.00017 -0.00030 -0.00034 -0.00007 -0.00010 0.00029 0.00024 0.00006 0.00001 -0.00005 0.00002 -0.00011 -0.00004 -0.00002 -0.00001 0.00004 0.00005 0.00002 0.00001 0.00006 0.00005 -0.00001 0.00000 0.00004 0.00005 0.00007 0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00005 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00004 -0.00001 -0.00004 -0.00002 2.43103 2.48613 2.44628 2.44226 2.64004 2.60032 1.96796 2.48140 2.76452 2.78472 2.95825 2.87998 2.09160 2.08901 2.84145 2.08691 2.09618 2.68061 2.68355 2.73218 2.71199 2.67296 2.07381 2.66901 2.07463 2.09234 2.66849 2.62935 2.06215 2.64334 2.06536 2.69109 2.06565 2.67123 2.07073 2.67371 2.07083 2.07022 2.08930 2.16791 2.02597 2.02874 2.13126 2.08470 2.06722 2.16693 2.05211 2.06414 1.97802 1.87030 1.89868 1.91911 1.92624 1.86746 1.96941 1.92140 1.88839 1.90247 1.90060 1.87933 2.11569 2.10053 2.06677 2.12831 2.10414 2.05074 2.10977 2.08497 2.08841 2.11040 2.08597 2.08675 2.09428 2.14029 2.04861 2.13274 2.03599 2.11445 2.11680 2.04668 2.11971 2.07860 2.09351 2.11107 2.08023 2.08471 2.11825 2.08754 2.11956 2.07609 2.09661 2.09169 2.09489 2.09650 2.09267 2.09400 2.08632 2.09836 2.09849 -3.12549 0.01402 -3.13817 0.00480 0.00534 -3.13487 -3.14081 -0.00197 3.13811 -0.00328 -0.00314 3.13865 3.13995 -0.00152 -0.00160 3.14012 1.10121 -3.05229 -1.00286 -3.06172 -0.93204 1.11740 -1.04842 1.08126 3.13070 -1.83193 1.28824 2.35862 -0.80440 0.30246 -2.86056 2.14598 -0.99301 0.00568 -3.13331 -2.04013 1.10407 3.11709 -0.03443 -0.00348 3.12819 -3.11730 0.03609 0.00345 -3.12634 0.00252 -3.13928 -3.14041 0.00097 3.13947 -0.00082 -0.00081 -3.14109 -0.00002 3.13889 -3.13166 0.00725 0.00006 -3.13579 3.12985 -0.00601 3.14087 -0.00066 -0.00052 3.14113 0.00019 -3.14090 3.14043 -0.00067 3.14159 -0.00013 -0.00006 3.14141 -3.14142 -0.00032 0.00029 3.14140 0.00359 3.13986 -3.13531 0.00096 -0.00361 -3.13988 3.13224 -0.00403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000012 0.007213 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.327554e-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 R35 R36 R37 R38 1 2 3 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 7 7 8 8 6 12 33 15 16 19 10 11 24 25 15 26 27 13 14 16 17 21 28 22 29 30 18 20 31 19 32 20 34 23 35 23 36 37 1.2864 1.3157 1.2945 1.2924 1.3971 1.3761 1.0414 1.3131 1.4629 1.4737 1.5654 1.5241 1.1068 1.1055 1.5037 1.1043 1.1093 1.4185 1.4201 1.4458 1.4351 1.4145 1.0974 1.4124 1.0979 1.1072 1.4121 1.3914 1.0912 1.3988 1.093 1.4241 1.0931 1.4135 1.0958 1.4149 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 5 1 1 2 3 3 4 10 10 10 11 11 24 9 9 9 15 15 26 9 9 13 5 5 16 11 11 21 11 11 22 6 6 10 7 7 12 12 12 20 16 16 19 8 8 18 17 17 19 13 13 23 14 14 23 21 21 22 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 33 33 15 2 16 16 4 19 19 11 24 25 24 25 25 15 26 27 26 27 27 13 14 14 16 17 17 21 28 28 22 29 29 10 30 30 12 18 18 20 31 31 19 32 32 18 20 20 19 34 34 23 35 35 23 36 36 22 37 37 119.7134 124.2137 116.0728 116.2434 122.1085 119.4497 118.4418 124.1587 117.5753 118.2661 113.3397 107.1657 108.7863 109.9537 110.358 106.9952 112.8349 110.0911 108.2051 109.0004 108.8944 107.6761 121.2207 120.3527 118.4158 121.9409 120.5598 117.4992 120.8811 119.4598 119.6566 120.9181 119.5199 119.5585 119.9949 122.6283 117.3766 122.2 116.6562 121.1438 121.2852 117.2642 121.4506 119.1019 119.944 120.9542 119.1902 119.4463 121.3635 119.6065 121.4445 118.949 120.1276 119.8442 120.028 120.1199 119.9014 119.9779 119.5368 120.2269 120.2356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 33 6 6 33 33 5 5 1 1 2 2 3 3 4 4 11 11 11 24 24 24 25 25 25 10 10 24 24 25 25 9 9 26 26 27 27 9 9 14 14 9 9 13 13 5 5 17 17 5 5 16 16 11 11 28 28 11 11 29 29 7 7 12 12 12 12 31 31 16 16 32 32 8 8 18 18 13 13 35 35 14 14 36 5 5 5 5 5 5 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 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 6 6 12 12 12 12 15 15 16 16 16 16 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 15 15 16 17 16 17 10 30 12 18 12 18 18 20 18 20 15 26 27 15 26 27 15 26 27 13 14 13 14 13 14 6 30 6 30 6 30 21 28 21 28 22 29 22 29 7 18 7 18 20 31 20 31 23 35 23 35 23 36 23 36 19 32 19 32 19 34 19 34 8 20 8 20 17 34 17 34 22 37 22 37 21 37 21 -179.0761 0.8163 -179.7901 0.2851 0.3089 -179.616 -179.954 -0.1305 179.7945 -0.1904 -0.1837 179.8314 179.9072 -0.0844 -0.0918 179.9166 63.1111 -174.872 -57.4436 -175.403 -53.3862 64.0423 -60.0493 61.9676 179.396 -105.0914 73.6948 134.9997 -46.2141 17.1994 -164.0144 122.941 -56.8916 0.3122 -179.5205 -116.8992 63.2681 178.6136 -1.9532 -0.1954 179.2377 -178.6252 2.0538 0.1946 -179.1264 0.147 -179.8688 -179.926 0.0582 179.8794 -0.0463 -0.0487 -179.9744 -0.0021 179.8445 -179.4341 0.4125 0.004 -179.6678 179.3247 -0.3471 179.9548 -0.0412 -0.0303 179.9738 0.0115 -179.9582 179.9341 -0.0356 179.9994 -0.0091 -0.0047 179.9868 -179.9898 -0.0193 0.0187 179.9892 0.2039 179.9006 -179.6425 0.0542 -0.2048 -179.9014 179.4667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1848999999998 AuxInfo=1/0/N:23,21,22,10,13,14,9,20,17,15,18,11,19,12,16,6,5,8,7,3,4,1,2/E:(2,3)(5,6)(20,21)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5;s11;s11;s6s10;s7s12;s12;s16;s8s18;s17s19;s13;s14;s21s22;s9;s9;s10;s10;s13;s14;s15;s17;s18;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157554 0.000000 6.156476 7.028692 0.000000 4.771684 6.205927 2.164475 0.000000 4.141325 2.584463 6.319743 6.340746 0.000000 5.526913 3.893773 6.894634 7.286495 1.386689 0.000000 1.215860 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1.097412 3.434765 3.557474 6.881334 6.786554 8.163408 8.672021 8.063919 2.177428 3.918398 3.442198 3.653163 2.430178 4.525734 4.395919 0.000000 10.136372 7.900175 12.357126 12.800536 6.453854 5.459794 8.940164 11.936017 2.755055 3.236923 2.181349 7.755734 3.435314 1.097851 4.204580 8.892727 8.214632 10.199053 10.497358 9.593067 3.918272 2.174842 3.441472 2.628761 3.798289 4.035202 2.672960 4.344871 0.000000 6.084929 3.889946 8.874285 8.949217 2.548125 2.125570 4.869623 8.232990 2.892114 2.240114 2.873220 3.922184 3.064026 3.625323 1.107221 4.886603 4.769500 6.248486 6.760171 6.136394 3.919139 4.372107 4.500044 3.910116 3.200306 3.120625 2.601207 3.159382 4.084695 0.000000 5.804157 4.945936 4.841753 5.787270 2.643408 2.410517 4.702820 4.670081 5.500815 4.362858 6.562779 2.164533 6.924329 7.516128 3.673695 3.441982 1.091236 3.930487 3.435608 2.170525 8.114874 8.625006 8.895886 6.106390 5.252883 3.846280 5.036596 6.488798 7.573032 4.528870 0.000000 2.374184 3.949450 3.985946 2.451062 4.638254 5.862512 2.638689 2.702311 9.258872 8.293588 9.715666 3.477262 9.450464 10.663967 6.939169 2.174703 3.932486 1.092952 2.173428 3.455156 10.159546 11.298657 11.064784 10.190062 8.932355 8.282695 8.862698 8.881655 11.063818 7.044934 5.023426 0.000000 3.789074 1.788120 7.060605 6.778470 1.041393 2.161587 2.535653 6.225357 4.928987 4.084873 5.108738 2.058563 4.941158 5.964742 2.582788 2.614973 3.359356 4.019839 4.771380 4.520020 5.664699 6.577731 6.445331 5.955851 4.864310 4.531156 4.584356 4.636183 6.434608 2.358519 3.675270 4.727124 0.000000 6.073413 6.160488 2.426611 3.981067 4.610422 4.847913 5.380453 2.697495 7.987512 6.890373 9.054002 3.462461 9.302801 10.038759 6.150317 3.919405 2.172023 3.437319 2.174813 1.093101 10.457658 11.117375 11.312167 8.560166 7.632692 6.306619 7.532606 8.753062 10.099732 6.901895 2.530996 4.340137 5.491419 0.000000 8.580428 6.520943 12.585144 12.316095 6.497667 6.347931 7.719346 11.812261 4.741106 5.630787 3.453147 7.731120 2.178109 3.916262 5.345128 8.282299 8.732176 9.629840 10.395932 9.999590 1.095786 3.438542 2.179248 5.486308 4.764888 6.611928 5.921661 2.502802 5.014029 4.528516 8.586818 10.168924 5.917625 10.813446 0.000000 10.750937 8.485120 14.030265 14.133772 7.756765 7.102426 9.704367 13.431279 4.730671 5.309654 3.453751 9.128027 3.916848 2.176879 5.795251 10.016300 9.882352 11.406741 11.960701 11.268435 3.438032 1.095837 2.179948 4.862584 5.586700 6.284675 4.782421 5.014192 2.500260 5.216179 9.431958 12.121753 7.411544 11.928895 4.346193 0.000000 10.053455 7.880185 14.138993 13.922865 7.781668 7.470594 9.168999 13.383337 5.471351 6.239050 3.947558 9.124296 3.444487 3.443549 6.255594 9.756473 10.109788 11.162217 11.923155 11.451703 2.181156 2.182446 1.095514 5.947083 5.956021 7.305051 6.077811 4.347473 4.346297 5.402892 9.865502 11.728045 7.198123 12.246336 2.513415 2.514087 0.000000 0.5981979 0.0870905 0.0780331 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= 238 238 239 239 239 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 10767 LenP2D= 33909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.30D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1097.74542233320 -1097.86191575064 -0.116493417444 -1091.23465854665 6.627257203992 -1097.90155252541 -6.666893978757 -1098.12882351509 -0.227270989678 -1098.07574920977 0.053074305320 -1098.14214122762 -0.066392017850 -1098.28704935552 -0.144908127909 -1098.30163869647 -0.014589340948 -1098.30780213568 -0.006163439211 -1098.30855566470 -0.000753529014 -1098.30878646108 -0.000230796380 -1098.30880578957 -0.000019328496 -1098.30887193077 -0.000066141193 -1098.30887127358 0.000000657190 -1098.30887374665 -0.000002473072 -1098.30887377610 -0.000000029455 -1098.30887679114 -0.000003015041 -1098.30887734689 -0.000000555745 -1098.30887735529 -0.000000008404 -1098.30887735576 -0.000000000466 -1098.30887735592 -0.000000000165 -1098.30887735598 -0.000000000058 -1098.30887736 23 1.094696209962e+03 -6.017773395311e+03 2.097723190481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. -3.22501551e+00 -5.33337532e-01 5.34243415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.076929328 0.023243917 -0.057815779 -0.089918529 -0.004452064 -0.031070269 0.016503867 -0.019573026 0.095332262 0.067351815 0.024110135 -0.067879521 -0.008651307 0.000219036 -0.004925883 0.007271208 0.000000789 0.004086918 0.009949369 -0.014491250 0.068295213 -0.066664012 -0.003040038 -0.024322633 -0.008265243 0.006728418 0.011389071 0.004352539 -0.007811572 0.008918350 0.002456261 0.005293599 0.009358894 -0.006111401 0.001606640 -0.010221883 0.001541135 0.003241202 -0.001146241 -0.000481241 -0.003580824 0.001508481 -0.007823809 -0.004081495 0.009769635 0.011392210 -0.003595337 0.021999810 -0.023101237 -0.002382448 -0.002568428 0.007909416 0.004723927 -0.016410977 -0.017640947 -0.003663090 0.006160426 0.022807722 0.001146533 0.008050200 0.000860784 0.008043806 -0.009007752 -0.006150701 -0.009585712 -0.001532519 -0.005107923 -0.000639321 -0.009271765 0.002050743 -0.002096691 -0.001681728 0.001217415 -0.002449711 -0.001900067 0.002992794 0.000998696 -0.006601519 -0.002512417 0.002534067 -0.000612701 0.003226434 0.004563818 0.002047100 -0.000401676 -0.003771072 0.004885868 0.005585996 0.000985391 -0.004355521 0.000567919 0.001030126 -0.004397893 -0.005640981 -0.001905832 0.005265635 0.009872226 -0.001129062 0.010226583 -0.001142422 0.000591729 -0.003262965 0.000137827 0.003027692 -0.003282961 -0.002817121 -0.003472535 -0.000821936 -0.002546044 -0.000368441 -0.004203507 0.095332262 0.021819150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.34054108133 -1098.34054806956 -0.000006988234 -1098.34054765151 0.000000418050 -1098.34054809451 -0.000000442998 -1098.34054810770 -0.000000013186 -1098.34054811180 -0.000000004105 -1098.34054811274 -0.000000000942 -1098.34054811295 -0.000000000206 -1098.34054811299 -0.000000000036 -1098.34054811298 0.000000000002 -1098.34054811 10 1.093353600415e+03 -5.982314124693e+03 2.080929335707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816349 -18.815725 -18.801937 -18.801656 -14.228010 -14.213980 -14.093854 -14.072310 -10.014299 -10.001436 -9.987200 -9.972666 -9.962597 -9.957725 -9.947996 -9.932592 -9.931295 -9.926528 -9.920758 -9.920411 -9.919620 -9.919542 -9.919011 -1.123017 -1.110904 -0.977475 -0.964182 -0.955602 -0.858285 -0.818400 -0.793550 -0.776340 -0.746045 -0.732771 -0.688261 -0.687509 -0.675248 -0.649788 -0.626344 -0.594678 -0.566794 -0.561000 -0.552821 -0.533658 -0.525281 -0.508879 -0.499447 -0.485832 -0.482746 -0.476702 -0.472019 -0.471540 -0.448629 -0.440112 -0.429149 -0.427202 -0.423260 -0.420153 -0.408132 -0.400062 -0.396227 -0.386356 -0.382246 -0.363569 -0.360365 -0.353375 -0.339757 -0.330093 -0.310524 -0.309725 -0.296100 -0.286662 -0.285454 -0.280556 -0.268540 -0.267616 -0.259543 -0.251219 -0.240750 -0.240524 -0.234091 -0.224512 -0.154234 -0.140418 -0.086261 -0.065175 -0.053857 -0.050772 -0.041392 0.029555 0.051275 0.060191 0.069879 0.070470 0.075607 0.082546 0.089040 0.093836 0.105340 0.109761 0.120742 0.126700 0.129587 0.131283 0.134669 0.137426 0.143797 0.147497 0.151398 0.155373 0.158473 0.165235 0.172394 0.183610 0.191151 0.196394 0.201794 0.221664 0.224016 0.228825 0.231563 0.251759 0.255174 0.261723 0.270268 0.274555 0.277470 0.279343 0.287391 0.293615 0.294242 0.302423 0.307557 0.312122 0.321525 0.323738 0.333281 0.336629 0.339936 0.343504 0.351429 0.353450 0.356104 0.359663 0.363876 0.365742 0.370527 0.372929 0.384808 0.390494 0.392548 0.398620 0.409141 0.415501 0.431488 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13277 0.85881 0.99269 0.93341 1.08307 1.03984 1.16259 0.29099 0.35655 0.33570 1.13272 0.85890 0.98220 0.94235 0.89895 1.08535 1.31392 0.19694 0.40710 0.44591 1.13276 0.85882 0.99126 0.92908 1.34259 1.05517 0.88739 0.44102 0.37696 0.19609 1.13277 0.85882 0.99167 0.92978 1.14027 1.03786 1.10687 0.33144 0.36424 0.31191 1.15918 0.83099 0.83152 0.76502 0.95103 1.13925 0.99820 0.12169 0.42498 0.20047 1.15993 0.83011 0.90630 0.75550 0.92269 0.86747 1.07298 -0.02570 0.26782 0.22054 1.15965 0.83049 0.89109 0.65187 0.94016 0.97395 0.99700 0.06267 0.30072 0.16689 1.15965 0.83048 0.89341 0.64539 0.99726 0.96680 0.94792 0.17191 0.30511 0.06587 1.17427 0.81420 0.72208 0.69445 0.87609 0.90310 0.89011 0.14006 0.20558 0.13894 1.17427 0.81420 0.72855 0.64137 0.87301 0.89425 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1.17442 0.81418 0.75550 0.53535 0.82250 0.87089 0.90867 0.17404 0.03559 0.14770 0.51155 0.26020 0.51315 0.26188 0.51003 0.25225 0.50788 0.26616 0.51591 0.24644 0.51610 0.25207 0.51028 0.24666 0.50676 0.19420 0.49617 0.16783 0.46297 0.18734 0.50503 0.20197 0.51550 0.25356 0.51577 0.25550 0.51535 0.25152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.186406 -0.264362 -0.211152 -0.205629 -0.422342 0.022367 0.025509 0.016195 -0.558893 -0.442899 0.478457 0.311007 -0.424169 -0.392257 -0.208195 0.263804 -0.296094 -0.497702 0.446169 -0.368692 -0.220652 -0.225173 -0.238839 0.228245 0.224961 0.237718 0.225963 0.237656 0.231831 0.243059 0.299040 0.335991 0.349692 0.292996 0.230937 0.228731 0.233130 0.00000 -3.45433538e+00 -6.71994223e-01 7.25136284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7800 -1.7080 1.8431 9.1326 -170.8077 -129.2568 -141.0711 -1.0857 -2.5550 -1.5477 -23.7625 17.7884 5.9741 -1.0857 -2.5550 -1.5477 -403.4459 -24.0865 4.7161 -19.8113 -99.5371 -102.7267 -93.7795 -17.5737 -11.4569 5.1405 -16850.0687 -474.9245 -2256.1120 -453.5795 -1280.1198 -441.6321 73.0493 -831.6195 68.1055 -2361.3122 -2847.2702 -436.8869 -32.7227 -290.7908 -211.4943 0 -1098.3405481 3.399E-9 2.252E-5 -17.6668603,13.2252688,4.4415915,-0.8071564,-1.8995646,-1.1506818 C01 [X(C15H14N4O4)] -3.4543354 -0.6719942 0.7251363 @ 0.000022485 0.000005627 -0.000019929 0.000100507 0.000017254 0.000024545 0.000015030 0.000003903 -0.000010096 0.000018765 0.000006035 -0.000005539 -0.000002564 0.000010860 0.000006147 0.000013348 -0.000017376 0.000008774 -0.000135371 -0.000016151 0.000008072 -0.000076995 -0.000015228 -0.000009541 -0.000038403 0.000037531 -0.000013487 0.000057051 -0.000006294 -0.000026921 -0.000005406 -0.000017732 0.000018796 -0.000026119 -0.000001549 -0.000015019 0.000013969 -0.000002013 -0.000014207 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AuxInfo=1/0/N:23,21,22,10,13,14,9,20,17,15,18,11,19,12,16,6,5,8,7,3,4,1,2/E:(2,3)(5,6)(20,21)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5;s11;s11;s6s10;s7s12;s12;s16;s8s18;s17s19;s13;s14;s21s22;s9;s9;s10;s10;s13;s14;s15;s17;s18;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264643 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1848999999998 0 1 AuxInfo=1/0/N:23,21,22,10,13,14,9,20,17,15,18,11,19,12,16,6,5,8,7,3,4,1,2/E:(2,3)(5,6)(20,21)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5;s11;s11;s6s10;s7s12;s12;s16;s8s18;s17s19;s13;s14;s21s22;s9;s9;s10;s10;s13;s14;s15;s17;s18;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-595.inp" -scrdir="/scratch/" chk=000264643-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 000264643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000046 0.089542 0.028121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.109641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.6906273272 258 608 258 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1848999999998 AuxInfo=1/0/N:23,21,22,10,13,14,9,20,17,15,18,11,19,12,16,6,5,8,7,3,4,1,2/E:(2,3)(5,6)(20,21)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5;s11;s11;s6s10;s7s12;s12;s16;s8s18;s17s19;s13;s14;s21s22;s9;s9;s10;s10;s13;s14;s15;s17;s18;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277094 0.000000 6.274924 7.175290 0.000000 4.798713 6.316489 2.285779 0.000000 4.238326 2.609456 6.385558 6.411097 0.000000 5.634677 3.916396 6.963588 7.377722 1.397078 0.000000 1.286431 1.315679 6.064273 5.033212 2.954204 4.351165 0.000000 5.024225 6.105952 1.294523 1.292381 5.689841 6.487833 4.923299 0.000000 8.652546 6.566952 10.255610 10.819697 4.704588 3.580300 7.405463 9.898203 0.000000 7.845509 5.834036 9.180084 9.787214 3.704881 2.441198 6.566264 8.837657 1.565355 0.000000 8.739986 6.525541 11.215528 11.519915 5.193158 4.347232 7.561554 10.714695 1.524054 2.581358 0.000000 3.702125 2.860740 5.040848 5.060099 1.376055 2.398151 2.546504 4.313850 5.881366 4.838825 6.504000 0.000000 8.267221 6.089629 11.305706 11.386900 5.223233 4.690960 7.183680 10.693790 2.564385 3.568835 1.418508 6.511737 0.000000 9.584856 7.321572 12.222791 12.515006 6.111148 5.262844 8.425867 11.716710 2.554741 3.281533 1.420085 7.457219 2.438439 0.000000 6.354811 4.331999 8.274436 8.612136 2.301842 1.313110 5.080867 7.769114 2.556998 1.503667 3.114789 3.564353 3.587314 3.959892 0.000000 2.376029 2.388397 4.792240 4.180758 2.467602 3.739447 1.462902 3.770429 7.117880 6.148444 7.566588 1.445829 7.383188 8.503138 4.769404 0.000000 4.838600 4.290571 4.165493 4.808723 2.441570 2.798303 3.826907 3.775927 6.181760 5.070694 7.084581 1.435129 7.275034 8.058338 4.110057 2.462962 0.000000 2.732595 3.642249 3.633300 2.769117 3.752443 4.887033 2.446974 2.477671 8.331018 7.327974 8.887584 2.489238 8.722254 9.850867 6.029163 1.412105 2.839534 0.000000 4.131328 4.808555 2.369306 2.376074 4.216244 5.050637 3.735560 1.473650 8.495279 7.434317 9.266624 2.840224 9.251743 10.257492 6.317469 2.423212 2.433473 1.398774 0.000000 5.015824 5.080825 2.774538 3.662951 3.714843 4.189681 4.288554 2.502601 7.526843 6.430188 8.460319 2.463625 8.610485 9.448780 5.501356 2.826810 1.391388 2.461313 1.424078 0.000000 8.696890 6.521440 12.362227 12.247751 6.146371 5.805015 7.725996 11.655240 3.866130 4.772195 2.464259 7.452072 1.414479 2.820496 4.678162 8.158172 8.367992 9.532380 10.208511 9.692164 0.000000 9.959952 7.686396 13.206587 13.304197 6.917360 6.275932 8.894549 12.601134 3.858315 4.559399 2.464258 8.291669 2.821038 1.412381 4.969054 9.185331 9.057399 10.576088 11.128880 10.444250 2.443752 0.000000 9.543608 7.317399 13.274022 13.180886 6.935387 6.514159 8.571357 12.574787 4.375854 5.181165 2.852043 8.291696 2.450717 2.449955 5.275850 9.028990 9.199823 10.430651 11.108562 10.558122 1.413549 1.414876 0.000000 9.694789 7.631533 10.900019 11.630291 5.649462 4.417668 8.434737 10.644997 1.106833 2.167512 2.167753 6.763184 3.360469 2.771425 3.476912 8.062227 6.902626 9.225221 9.278625 8.211728 4.556654 4.138928 4.871743 0.000000 8.422461 6.450920 9.850729 10.426022 4.586810 3.549257 7.199612 9.508386 1.105466 2.187906 2.171870 5.650378 2.670921 3.451785 2.800378 6.858242 5.900395 8.010837 8.141132 7.188410 4.077577 4.626605 4.880045 1.778316 0.000000 8.151189 6.319079 8.678843 9.527585 3.913753 2.521391 6.865763 8.482919 2.203987 1.104341 3.524168 4.811912 4.504147 4.233865 2.135850 6.217961 4.723013 7.254327 7.151687 6.003332 5.782376 5.572348 6.234847 2.458632 2.538505 0.000000 8.324569 6.268687 9.808486 10.392313 4.301744 3.133960 7.063942 9.459158 2.183058 1.109258 2.794698 5.458225 3.967765 2.983702 2.138156 6.722489 5.728208 7.919684 8.058285 7.075172 4.966147 4.218459 5.072195 2.502880 3.091049 1.787156 0.000000 7.797651 5.740240 10.687345 10.759808 4.868378 4.432952 6.734287 10.079166 2.770386 3.738434 2.178916 6.049465 1.097412 3.434765 3.557474 6.881334 6.786554 8.163408 8.672022 8.063918 2.177428 3.918398 3.442198 3.653162 2.430178 4.525733 4.395919 0.000000 10.136372 7.900175 12.357127 12.800536 6.453855 5.459794 8.940163 11.936017 2.755055 3.236923 2.181348 7.755734 3.435315 1.097850 4.204581 8.892727 8.214632 10.199053 10.497359 9.593068 3.918272 2.174842 3.441472 2.628762 3.798288 4.035202 2.672960 4.344871 0.000000 6.084930 3.889946 8.874285 8.949218 2.548126 2.125571 4.869623 8.232990 2.892114 2.240114 2.873220 3.922185 3.064026 3.625322 1.107222 4.886604 4.769500 6.248486 6.760172 6.136394 3.919139 4.372107 4.500044 3.910115 3.200306 3.120624 2.601207 3.159382 4.084695 0.000000 5.804156 4.945935 4.841754 5.787270 2.643407 2.410516 4.702820 4.670081 5.500815 4.362858 6.562780 2.164532 6.924329 7.516127 3.673694 3.441982 1.091235 3.930486 3.435608 2.170524 8.114873 8.625006 8.895885 6.106390 5.252883 3.846280 5.036597 6.488798 7.573032 4.528870 0.000000 2.374184 3.949450 3.985946 2.451062 4.638254 5.862511 2.638689 2.702310 9.258872 8.293588 9.715666 3.477262 9.450463 10.663967 6.939168 2.174703 3.932486 1.092952 2.173429 3.455156 10.159545 11.298656 11.064783 10.190061 8.932355 8.282694 8.862698 8.881655 11.063818 7.044934 5.023425 0.000000 3.789074 1.788120 7.060605 6.778470 1.041393 2.161588 2.535652 6.225356 4.928987 4.084873 5.108738 2.058564 4.941158 5.964742 2.582788 2.614974 3.359356 4.019839 4.771380 4.520020 5.664699 6.577731 6.445331 5.955850 4.864309 4.531155 4.584356 4.636183 6.434608 2.358519 3.675269 4.727123 0.000000 6.073414 6.160489 2.426611 3.981067 4.610422 4.847913 5.380454 2.697495 7.987513 6.890374 9.054003 3.462461 9.302802 10.038759 6.150317 3.919405 2.172023 3.437319 2.174813 1.093101 10.457658 11.117376 11.312168 8.560166 7.632693 6.306620 7.532607 8.753063 10.099733 6.901896 2.530996 4.340137 5.491419 0.000000 8.580428 6.520943 12.585144 12.316095 6.497668 6.347932 7.719346 11.812261 4.741107 5.630787 3.453147 7.731120 2.178109 3.916263 5.345129 8.282300 8.732177 9.629840 10.395933 9.999590 1.095785 3.438542 2.179248 5.486309 4.764888 6.611928 5.921661 2.502803 5.014029 4.528516 8.586818 10.168924 5.917626 10.813447 0.000000 10.750937 8.485120 14.030266 14.133772 7.756766 7.102427 9.704367 13.431278 4.730672 5.309654 3.453750 9.128027 3.916849 2.176880 5.795252 10.016301 9.882352 11.406741 11.960702 11.268435 3.438033 1.095838 2.179948 4.862585 5.586700 6.284675 4.782420 5.014193 2.500260 5.216179 9.431958 12.121753 7.411544 11.928895 4.346194 0.000000 10.053455 7.880185 14.138993 13.922865 7.781668 7.470594 9.168998 13.383337 5.471351 6.239049 3.947557 9.124296 3.444487 3.443550 6.255595 9.756473 10.109788 11.162216 11.923156 11.451703 2.181156 2.182447 1.095515 5.947084 5.956021 7.305051 6.077811 4.347473 4.346297 5.402892 9.865502 11.728044 7.198123 12.246337 2.513415 2.514088 0.000000 C15H14N4O4 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 0 300.1848999999998 AuxInfo=1/0/N:23,21,22,10,13,14,9,20,17,15,18,11,19,12,16,6,5,8,7,3,4,1,2/E:(2,3)(5,6)(20,21)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5;s11;s11;s6s10;s7s12;s12;s16;s8s18;s17s19;s13;s14;s21s22;s9;s9;s10;s10;s13;s14;s15;s17;s18;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5981979 0.0870905 0.0780331 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 10767 LenP2D= 33909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.30D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1097.74513324875 -1097.87404032267 -0.128907073920 -1091.51663049474 6.357409827931 -1097.84934373475 -6.332713240006 -1098.07508025741 -0.225736522660 -1098.12070054261 -0.045620285200 -1097.94787999193 0.172820550680 -1098.33031484675 -0.382434854822 -1098.32787809863 0.002436748117 -1098.31879710162 0.009080997012 -1098.33925361125 -0.020456509631 -1098.34052932202 -0.001275710764 -1098.34057660309 -0.000047281076 -1098.34058242119 -0.000005818093 -1098.34047696001 0.000105461181 -1098.34048063272 -0.000003672714 -1098.34047501936 0.000005613355 -1098.34048082013 -0.000005800770 -1098.34048119211 -0.000000371974 -1098.34048121594 -0.000000023836 -1098.34048121808 -0.000000002135 -1098.34048121906 -0.000000000981 -1098.34048121907 -0.000000000006 -1098.34048121909 -0.000000000023 -1098.34048122 24 1.093354054651e+03 -5.982314792069e+03 2.080929628872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652552 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= 650000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.54D+03 3.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.04D+03 8.86D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.01D+00 1.51D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.93D-03 5.25D-03. 91 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 6.60D-07 7.84D-05. 21 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 6.57D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.72D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 558 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.878 -10.066 239.501 33.406 6.231 114.120 803.673 4.146 612.815 97.034 16.619 205.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3832.200S 2018-02-26T17:08:39.000+01:00 -18.81634 -18.81573 -18.80193 -18.80165 -14.22801 -14.21398 -14.09385 -14.07231 -10.01431 -10.00144 -9.98720 -9.97266 -9.96260 -9.95772 -9.94800 -9.93259 -9.93129 -9.92652 -9.92074 -9.92040 -9.91960 -9.91953 -9.91900 -1.12302 -1.11090 -0.97748 -0.96418 -0.95560 -0.85828 -0.81840 -0.79353 -0.77634 -0.74604 -0.73277 -0.68826 -0.68751 -0.67525 -0.64979 -0.62634 -0.59468 -0.56679 -0.56100 -0.55282 -0.53365 -0.52528 -0.50888 -0.49945 -0.48583 -0.48275 -0.47670 -0.47199 -0.47154 -0.44863 -0.44011 -0.42915 -0.42720 -0.42326 -0.42015 -0.40813 -0.40006 -0.39623 -0.38636 -0.38224 -0.36357 -0.36037 -0.35337 -0.33976 -0.33008 -0.31052 -0.30972 -0.29610 -0.28666 -0.28546 -0.28056 -0.26854 -0.26762 -0.25954 -0.25122 -0.24075 -0.24052 -0.23409 -0.22451 -0.15424 -0.14042 -0.08626 -0.06518 -0.05386 -0.05077 -0.04140 0.02955 0.05127 0.06019 0.06988 0.07047 0.07560 0.08258 0.08904 0.09385 0.10535 0.10976 0.12076 0.12671 0.12958 0.13128 0.13467 0.13743 0.14379 0.14750 0.15140 0.15537 0.15847 0.16524 0.17239 0.18363 0.19114 0.19638 0.20182 0.22166 0.22400 0.22882 0.23149 0.25177 0.25516 0.26174 0.27030 0.27458 0.27750 0.27937 0.28741 0.29363 0.29421 0.30241 0.30756 0.31214 0.32154 0.32375 0.33329 0.33664 0.33996 0.34352 0.35143 0.35345 0.35610 0.35966 0.36388 0.36576 0.37052 0.37291 0.38482 0.39052 0.39262 0.39867 0.40915 0.41551 0.43149 0.43525 0.43915 0.45871 0.46284 0.46567 0.47274 0.48471 0.48916 0.49950 0.50655 0.52172 0.52678 0.53796 0.54357 0.55078 0.55623 0.57152 0.57705 0.58311 0.59344 0.59847 0.60506 0.61200 0.62067 0.63889 0.64460 0.65235 0.66042 0.66398 0.67377 0.68297 0.70611 0.70861 0.72082 0.73698 0.74277 0.77810 0.80257 0.81550 0.82833 0.84644 0.85504 0.87994 0.88987 0.90015 0.90291 0.91549 0.93263 0.94684 0.95720 0.97158 0.97669 1.01446 1.01612 1.03795 1.05815 1.06862 1.07923 1.08808 1.09599 1.12858 1.14511 1.14944 1.18410 1.21443 1.22585 1.24457 1.28941 1.29250 1.33323 1.34793 1.37556 1.41543 1.44118 1.47757 1.49268 1.54959 1.58047 1.72201 1.76686 22.20881 22.29088 22.43991 22.51800 22.52235 22.53978 22.54382 22.59550 22.60902 22.63348 22.64740 22.65989 22.66767 22.72603 22.76133 31.32153 31.34997 31.43846 31.49399 41.44049 41.44707 41.53399 41.56230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.186396 -0.264371 -0.211172 -0.205638 -0.422315 0.022324 0.025546 0.016213 -0.558811 -0.442972 0.478364 0.311071 -0.424224 -0.392163 -0.208082 0.263653 -0.296128 -0.497684 0.446184 -0.368671 -0.220649 -0.225219 -0.238846 0.228255 0.224939 0.237725 0.225957 0.237689 0.231836 0.243043 0.299080 0.335996 0.349666 0.292989 0.230928 0.228751 0.233133 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 O O O O N N N N C C C C C C C C C C C C C C C -0.186396 -0.264371 -0.211172 -0.205638 -0.072649 0.022324 0.025546 0.016213 -0.105617 0.020710 0.478364 0.311071 -0.186535 -0.160327 0.034961 0.263653 0.002952 -0.161688 0.446184 -0.075682 0.010279 0.003531 -0.005713 0.00000 -3.35439920e+00 -1.26854977e+00 -2.20222054e-01 3.95878091e+02 -1.00664476e+01 2.39500637e+02 3.34055879e+01 6.23054951e+00 1.14120233e+02 -12.0816 -3.3846 -0.0004 -0.0002 0.0005 4.1268 9.5836 22.1656 29.1031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4656 22.0808 29.0901 42.5232 58.6596 60.8658 73.2085 87.1178 142.1658 152.4989 162.3696 166.7882 205.4431 237.8522 284.6332 293.6994 318.2566 335.1654 353.0778 372.6556 402.9369 403.4955 442.6364 458.4978 484.1403 503.0387 516.0985 522.0786 568.9251 614.4520 616.7767 651.0208 653.0563 675.4639 706.7830 706.9219 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