Gaussian 09 GINC-KIMIK2027 CBGUSER 000101544 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.08536099999986 0 1 AuxInfo=1/0/N:20,18,17,16,21,14,13,15,19,12,11,10,5,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s10s13;s2s14;s5s16;s10;s8s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s4;s18;s5;s20;s6;s7;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13858.inp" -scrdir="/scratch/" chk=000101544.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101544 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 31 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 2 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 (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 1 1 1 1 2 2 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 3 6 7 9 15 16 13 14 28 17 30 32 33 19 15 18 19 19 21 21 34 35 14 15 22 16 23 24 17 25 26 27 20 29 21 31 1.6208 1.6172 1.617 1.5008 1.437 1.4444 1.4128 1.4275 0.9716 1.4168 0.9723 0.9809 0.9809 1.2323 1.4351 1.3864 1.418 1.3845 1.3072 1.3757 1.0147 1.0143 1.5141 1.5189 1.0968 1.5226 1.0924 1.0964 1.5228 1.096 1.0927 1.095 1.3317 1.0785 1.4862 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 15 1 14 17 1 1 15 15 18 19 21 21 34 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 10 10 13 2 2 2 14 14 17 5 5 5 16 16 26 10 10 20 8 8 10 18 18 21 11 11 12 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 9 7 9 9 16 13 28 30 32 33 18 19 19 21 34 35 35 14 15 22 15 22 22 13 16 23 16 23 23 10 13 24 13 24 24 14 17 25 17 25 25 16 26 27 26 27 27 20 29 29 10 11 11 21 31 31 12 20 20 103.6915 103.0231 114.9108 103.2982 115.3067 114.9894 109.1396 118.6042 109.0523 107.1536 118.9274 118.9224 118.7046 122.0225 119.2729 121.0837 122.0147 120.8756 117.1098 112.3118 112.628 108.8414 101.977 109.9815 110.9806 110.2882 107.9432 108.3614 102.0903 114.6616 113.2351 108.9566 106.5444 108.2618 112.4637 109.0459 111.4347 105.9273 108.1478 106.7403 113.2831 112.4043 109.9589 108.6688 108.6409 108.1699 112.9017 110.1136 108.232 122.7661 118.9169 118.3168 120.933 120.1954 118.8716 116.3583 123.1662 120.4754 120.1624 121.6473 118.1903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 3 7 9 3 6 9 16 16 16 15 15 15 1 1 1 28 28 28 30 30 30 18 18 18 19 19 19 15 15 19 19 15 15 18 18 21 21 19 19 34 34 35 35 3 3 3 15 15 15 22 22 22 3 3 3 14 14 14 22 22 22 4 4 4 13 13 13 23 23 23 2 2 2 14 14 14 25 25 25 10 10 29 29 18 18 31 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 3 3 3 6 6 6 7 7 7 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 13 13 13 32 32 32 33 33 33 10 13 24 14 17 25 14 15 22 13 16 23 16 26 27 2 13 24 2 13 24 20 29 20 29 8 11 8 11 8 10 12 20 11 20 11 20 4 16 23 4 16 23 4 16 23 2 10 24 2 10 24 2 10 24 2 17 25 2 17 25 2 17 25 5 26 27 5 26 27 5 26 27 21 31 21 31 11 12 11 12 -66.7442 -174.1623 59.9995 174.9159 -77.8723 48.4219 -173.7752 78.5085 -47.9877 -132.9478 -11.3811 108.5834 -12.7664 108.9766 -132.7487 -60.0032 -174.4642 62.0237 -61.3132 49.4456 172.4291 179.18 -57.6256 59.6472 32.2483 -85.6451 150.2239 -147.8101 94.2965 -29.8346 179.9547 -0.2322 0.0115 179.8246 -0.0377 179.9809 179.9035 -0.0779 -179.9096 0.072 179.9832 -0.0021 -179.9985 -0.0127 0.0099 179.9958 -43.4227 -157.9476 79.2123 77.3872 -37.1377 -159.9778 -164.7991 80.676 -42.1641 151.3139 -89.3764 33.422 30.7242 150.034 -87.1676 -86.3712 32.9385 155.7369 -84.7222 156.8911 31.4862 31.5159 -86.8709 147.7242 155.3197 36.9329 -88.472 62.4413 -58.1556 -179.247 179.534 58.9372 -62.1543 -53.7593 -174.3561 64.5524 0.0559 179.9211 -179.7583 0.1069 -0.0627 179.9517 -179.9317 0.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10947 LenP2D= 34666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.60D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 98 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00324 0.00391 0.00555 0.00840 0.00879 0.01030 0.01409 0.01510 0.01548 0.01837 0.01967 0.02019 0.02036 0.02414 0.02440 0.02855 0.03393 0.03527 0.03833 0.04411 0.05158 0.05316 0.05659 0.06032 0.06105 0.06191 0.06643 0.07003 0.07139 0.07701 0.08130 0.08674 0.09308 0.10712 0.11033 0.11434 0.12065 0.13172 0.13895 0.15021 0.15252 0.15853 0.15985 0.16042 0.16144 0.16535 0.16632 0.17888 0.18418 0.18986 0.19378 0.21170 0.22052 0.22487 0.22660 0.24024 0.24657 0.25135 0.26022 0.26874 0.28692 0.30160 0.30538 0.31051 0.32682 0.33905 0.34044 0.34157 0.34266 0.34372 0.34467 0.34559 0.35086 0.35774 0.36384 0.36819 0.38160 0.40336 0.41858 0.42249 0.43898 0.44211 0.45186 0.45273 0.45544 0.46101 0.47886 0.49987 0.50807 0.51531 0.52921 0.53159 0.57415 0.60778 0.62595 0.69617 0.90201 2.53671 RFO step: Lambda=-5.27634082D-07. 1 2 0.00094511 0.00000074 0.00000087 0.00000071 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 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 D86 D87 D88 D89 D90 3.33897 3.18265 3.22111 2.99532 2.73610 2.82582 2.76883 2.74496 1.88517 2.77700 1.86963 1.96250 1.87512 2.41917 2.85946 2.60742 2.72196 2.58486 2.56954 2.59204 1.92063 1.92625 2.95026 2.95421 2.09041 2.90292 2.09718 2.08253 2.90369 2.07947 2.10150 2.09702 2.61568 2.07144 2.72663 2.06256 1.85503 1.74216 1.92596 1.74539 2.10970 2.04158 1.91869 2.04624 1.86310 1.91167 1.94562 1.96712 2.12249 2.04684 2.11101 2.09508 2.12962 2.05756 2.09600 1.87519 1.95360 1.92382 1.81993 1.93861 1.94915 1.93488 1.89909 1.92795 1.80048 1.92698 1.97103 1.89392 1.86878 1.92571 1.97905 1.86812 1.92839 1.82632 1.96030 1.83491 1.95275 1.95149 1.93255 1.88253 1.92555 1.94409 1.93940 1.88207 1.89021 2.09953 2.03201 2.15151 2.03587 2.17344 2.07384 2.04791 2.09985 2.13525 2.02834 2.13782 2.11699 -1.84992 2.62606 0.46671 0.92254 2.72740 -1.28774 1.89812 0.00212 -2.30897 -2.00227 0.13994 2.23933 -0.45849 1.66346 -2.51685 -2.29330 2.00199 -0.17867 0.56202 2.53040 -1.57980 2.84270 -1.31925 0.78059 0.19071 -1.88323 2.26890 -2.87063 1.33860 -0.79245 -3.10718 0.01686 -0.04876 3.07528 -0.02154 3.11164 -3.08345 0.04973 3.11611 -0.01636 3.13316 -0.01705 -3.14095 0.00914 -0.00014 -3.13323 -0.53643 -2.56667 1.60596 1.53950 -0.49075 -2.60130 -2.64175 1.61119 -0.49936 2.24911 -1.94572 0.15143 0.22735 2.31570 -1.87033 -1.86751 0.22085 2.31800 -1.47815 2.67813 0.49890 0.57738 -1.54953 2.55443 2.65769 0.53078 -1.64845 0.89054 -1.22208 2.99207 2.93856 0.82595 -1.24309 -1.15493 3.01564 0.94660 0.01519 3.13713 -3.10759 0.01434 0.01826 -3.13237 -3.10324 0.02931 0.00002 0.00001 -0.00011 -0.00005 0.00000 0.00005 -0.00014 -0.00001 -0.00001 -0.00006 0.00002 0.00033 0.00001 0.00008 -0.00009 -0.00004 -0.00003 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00005 0.00007 -0.00006 0.00000 -0.00004 -0.00004 0.00005 0.00000 0.00002 0.00013 0.00008 -0.00013 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 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0.00001 0.00017 -0.00003 0.00007 0.00126 0.00078 0.00106 0.00177 0.00154 0.00159 0.00045 0.00051 0.00046 -0.00011 -0.00007 -0.00026 -0.00025 -0.00023 -0.00041 -0.00162 -0.00128 -0.00162 -0.00001 0.00019 0.00016 -0.00045 -0.00059 -0.00054 -0.00069 -0.00083 -0.00078 0.00067 0.00053 0.00090 0.00076 -0.00027 -0.00125 -0.00051 -0.00149 -0.00017 0.00090 0.00011 0.00024 -0.00046 -0.00059 0.00007 -0.00006 0.00089 0.00050 0.00086 0.00102 0.00063 0.00099 0.00108 0.00069 0.00105 -0.00077 -0.00076 -0.00073 -0.00072 -0.00070 -0.00067 -0.00068 -0.00067 -0.00064 -0.00051 -0.00060 -0.00047 -0.00031 -0.00040 -0.00028 -0.00038 -0.00048 -0.00035 -0.00069 -0.00081 -0.00074 -0.00062 -0.00074 -0.00066 -0.00058 -0.00070 -0.00062 0.00023 0.00011 0.00038 0.00026 -0.00083 -0.00069 -0.00070 -0.00056 3.33937 3.18244 3.22074 2.99524 2.73595 2.82601 2.76837 2.74494 1.88522 2.77692 1.86965 1.96327 1.87501 2.41913 2.85954 2.60729 2.72189 2.58475 2.56954 2.59203 1.92063 1.92626 2.95033 2.95448 2.09047 2.90296 2.09721 2.08257 2.90365 2.07947 2.10148 2.09708 2.61572 2.07143 2.72662 2.06256 1.85532 1.74155 1.92608 1.74571 2.10937 2.04174 1.91865 2.04606 1.86330 1.91166 1.94509 1.96843 2.12265 2.04662 2.11109 2.09506 2.12965 2.05755 2.09598 1.87510 1.95377 1.92374 1.81989 1.93856 1.94925 1.93488 1.89935 1.92792 1.80065 1.92700 1.97063 1.89384 1.86892 1.92564 1.97907 1.86818 1.92831 1.82635 1.96037 1.83487 1.95274 1.95163 1.93239 1.88252 1.92558 1.94413 1.93954 1.88192 1.89015 2.09950 2.03200 2.15155 2.03576 2.17351 2.07388 2.04790 2.09978 2.13533 2.02832 2.13783 2.11700 -1.84974 2.62603 0.46679 0.92380 2.72818 -1.28668 1.89989 0.00366 -2.30738 -2.00182 0.14045 2.23979 -0.45860 1.66339 -2.51711 -2.29355 2.00176 -0.17908 0.56040 2.52912 -1.58142 2.84270 -1.31907 0.78074 0.19026 -1.88382 2.26836 -2.87132 1.33778 -0.79323 -3.10651 0.01738 -0.04786 3.07604 -0.02181 3.11039 -3.08396 0.04824 3.11594 -0.01546 3.13327 -0.01680 -3.14141 0.00856 -0.00007 -3.13329 -0.53554 -2.56617 1.60682 1.54052 -0.49012 -2.60031 -2.64067 1.61188 -0.49831 2.24834 -1.94647 0.15071 0.22663 2.31500 -1.87101 -1.86819 0.22018 2.31736 -1.47866 2.67752 0.49843 0.57707 -1.54993 2.55416 2.65731 0.53030 -1.64880 0.88985 -1.22289 2.99134 2.93795 0.82521 -1.24375 -1.15551 3.01494 0.94598 0.01542 3.13723 -3.10722 0.01460 0.01743 -3.13306 -3.10395 0.02874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000039 0.005121 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.774013e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 3 6 7 9 15 16 13 14 28 17 30 32 33 19 15 18 19 19 21 21 34 35 14 15 22 16 23 24 17 25 26 27 20 29 21 31 1.7669 1.6842 1.7045 1.5851 1.4479 1.4954 1.4652 1.4526 0.9976 1.4695 0.9894 1.0385 0.9923 1.2802 1.5132 1.3798 1.4404 1.3678 1.3597 1.3716 1.0164 1.0193 1.5612 1.5633 1.1062 1.5362 1.1098 1.102 1.5366 1.1004 1.1121 1.1097 1.3842 1.0962 1.4429 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 3 3 3 6 6 7 15 1 14 17 1 1 15 15 18 19 21 21 34 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 10 10 13 2 2 2 14 14 17 5 5 5 16 16 26 10 10 20 8 8 10 18 18 21 11 11 12 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 9 7 9 9 16 13 28 30 32 33 18 19 19 21 34 35 35 14 15 22 15 22 22 13 16 23 16 23 23 10 13 24 13 24 24 14 17 25 17 25 25 16 26 27 26 27 27 20 29 29 10 11 11 21 31 31 12 20 20 106.2852 99.8184 110.3492 100.0036 120.8769 116.9738 109.9331 117.2407 106.748 109.5305 111.4761 112.7078 121.6098 117.2752 120.9522 120.0393 122.0183 117.8897 120.0919 107.4403 111.9332 110.2269 104.2742 111.0739 111.6781 110.8605 108.8101 110.4636 103.16 110.4078 112.9315 108.5134 107.0734 110.335 113.3912 107.0356 110.4887 104.6405 112.317 105.1325 111.8846 111.8124 110.7272 107.8612 110.326 111.3881 111.1192 107.8347 108.3009 120.2941 116.4255 123.2723 116.6466 124.5291 118.8224 117.3366 120.3127 122.3406 116.2151 122.4882 121.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 6 7 9 3 7 9 3 6 9 16 16 16 15 15 15 1 1 1 28 28 28 30 30 30 18 18 18 19 19 19 15 15 19 19 15 15 18 18 21 21 19 19 34 34 35 35 3 3 3 15 15 15 22 22 22 3 3 3 14 14 14 22 22 22 4 4 4 13 13 13 23 23 23 2 2 2 14 14 14 25 25 25 10 10 29 29 18 18 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 3 3 3 6 6 6 7 7 7 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 13 13 13 32 32 32 33 33 33 10 13 24 14 17 25 14 15 22 13 16 23 16 26 27 2 13 24 2 13 24 20 29 20 29 8 11 8 11 8 10 12 20 11 20 11 20 4 16 23 4 16 23 4 16 23 2 10 24 2 10 24 2 10 24 2 17 25 2 17 25 2 17 25 5 26 27 5 26 27 5 26 27 21 31 21 31 11 12 11 -105.9923 150.462 26.7408 52.8577 156.2683 -73.782 108.7545 0.1214 -132.2941 -114.7218 8.0177 128.304 -26.2695 95.3093 -144.2051 -131.3966 114.7053 -10.2371 32.2013 144.9811 -90.5161 162.8748 -75.5875 44.7243 10.927 -107.9013 129.9982 -164.4752 76.6964 -45.4041 -178.0282 0.966 -2.7937 176.2005 -1.2343 178.2836 -176.6686 2.8493 178.5399 -0.9371 179.5168 -0.9767 -179.9632 0.5239 -0.008 -179.5209 -30.735 -147.0596 92.0148 88.2069 -28.1177 -149.0433 -151.3609 92.3145 -28.6111 128.8646 -111.4814 8.6765 13.026 132.68 -107.1621 -107.0003 12.6537 132.8116 -84.6917 153.4454 28.585 33.0815 -88.7814 146.3582 152.2743 30.4114 -94.449 51.024 -70.02 171.433 168.3672 47.3232 -71.2238 -66.1726 172.7834 54.2364 0.8705 179.7441 -178.0521 0.8215 1.0464 -179.4717 -177.8027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.08536099999986 AuxInfo=1/0/N:20,18,17,16,21,14,13,15,19,12,11,10,5,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s10s13;s2s14;s5s16;s10;s8s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s4;s18;s5;s20;s6;s7;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909559 0.000000 1.620792 3.585959 0.000000 3.338243 2.998336 2.727320 0.000000 6.580498 2.804888 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4.848290 6.714662 2.844091 2.805141 3.832140 0.000000 4.332461 2.403611 3.536919 4.625681 4.000390 4.432519 5.876711 2.316797 4.489717 0.000000 5.075571 4.804159 5.053826 6.814696 6.025824 4.539748 6.705906 2.344131 5.076526 2.417737 0.000000 7.210366 6.291605 7.201857 8.698394 6.654202 6.764338 8.884554 4.662923 6.900320 4.115277 2.319069 0.000000 2.763836 2.422676 1.465201 2.482421 4.296869 3.733377 3.970956 3.159546 3.062752 2.571345 4.509746 6.417521 0.000000 3.911358 2.399393 2.440364 1.452568 3.800909 5.105796 4.702122 4.667862 4.103650 3.682955 5.884329 7.602237 1.561212 0.000000 3.826570 1.447884 2.510352 3.174889 3.869552 4.221860 5.111673 2.715522 4.288729 1.513160 3.777476 5.625306 1.563298 2.466745 0.000000 5.148065 1.495361 3.636468 2.430775 2.430160 6.111310 6.124588 5.051940 5.259924 3.415662 5.798456 7.211021 2.426766 1.536157 2.410133 0.000000 5.815582 2.518368 4.608674 3.751428 1.469527 6.853768 6.956940 5.666128 5.508421 3.732552 5.883319 6.888279 3.213225 2.545672 3.293769 1.536567 0.000000 5.565761 2.714142 4.749731 5.403799 3.281239 5.753957 7.135556 3.582444 5.472967 1.379787 2.810153 3.682050 3.555054 4.318210 2.526276 3.611486 3.467094 0.000000 4.029229 3.720730 3.756999 5.502611 5.404588 3.649591 5.622836 1.280169 4.271256 1.440397 1.367849 3.585411 3.264680 4.675292 2.522304 4.721241 5.065645 2.454165 0.000000 6.377543 4.090277 5.845112 6.751646 4.237862 6.367248 8.030581 4.095988 6.134081 2.397188 2.457311 2.453436 4.740107 5.620994 3.796150 4.952643 4.593150 1.384161 2.819747 0.000000 6.117710 4.946680 5.928677 7.337930 5.556672 5.796470 7.792298 3.560319 5.912948 2.744322 1.359740 1.371647 5.096510 6.269415 4.255302 5.891206 5.691207 2.414962 2.362632 1.442871 0.000000 2.718923 3.090305 2.119251 3.390995 4.345958 3.780494 4.141349 3.237600 2.436327 2.611149 4.199547 5.947442 1.106195 2.214275 2.223770 2.959350 3.221837 3.435525 3.157343 4.427181 4.710171 0.000000 4.088903 3.355887 2.972779 2.113940 4.085107 5.514651 4.777531 5.347442 3.938282 4.399762 6.448871 8.057475 2.208464 1.109781 3.394967 2.218080 2.649951 4.925667 5.329862 6.134536 6.782835 2.401195 0.000000 3.850725 2.102335 2.523996 3.379530 4.807300 3.916271 4.964883 2.473314 4.676224 2.116882 3.970717 5.990827 2.205539 3.118343 1.102029 3.213015 4.307132 3.260714 2.661871 4.409666 4.657868 3.020467 4.129828 0.000000 5.983629 2.075122 4.358458 2.508339 2.738871 6.944115 6.772731 5.938125 6.212302 4.339296 6.752230 8.128777 3.351553 2.197017 3.241592 1.100410 2.183756 4.464069 5.659010 5.802690 6.814111 4.002358 2.811153 3.831460 0.000000 5.269077 2.878295 4.345639 4.125654 2.128738 6.296381 6.556230 5.141425 4.744980 3.305499 5.200165 6.172355 2.920615 2.720774 3.178432 2.197520 1.112065 3.073610 4.487068 4.057124 5.020577 2.567726 2.679719 4.271745 3.109233 0.000000 6.300406 3.448780 5.134793 3.930654 2.140171 7.517359 7.273399 6.590115 5.892839 4.784448 6.901519 7.879856 3.859782 2.859402 4.229429 2.153351 1.109695 4.556259 6.070516 5.628904 6.717760 3.833621 2.596219 5.203991 2.457354 1.800865 0.000000 3.543329 3.567540 2.006581 0.997590 5.628486 4.611969 3.676183 4.873222 4.371531 4.722418 6.701422 8.738573 2.440051 1.985012 3.294988 3.209200 4.490822 5.701589 5.357174 6.996226 7.394651 3.357882 2.557348 3.294459 3.444374 4.677136 4.735517 0.000000 6.059626 2.264195 5.004020 5.100951 2.258862 6.452391 7.529343 4.424156 5.961901 2.109872 3.903621 4.624787 3.672219 4.026806 2.678432 2.989391 2.719651 1.096156 3.422470 2.186835 3.441409 3.680547 4.624316 3.512237 3.706608 2.620728 3.804371 5.579477 0.000000 7.660830 3.798757 6.516842 5.649054 0.989365 8.548315 8.916246 6.986929 7.236964 4.756488 6.591842 6.955954 5.074028 4.547225 4.767117 3.282508 2.027425 3.894448 6.105710 4.627948 5.982145 4.971385 4.641299 5.744252 3.543832 2.500791 2.330213 6.443448 2.930460 0.000000 7.387174 4.712598 6.808001 7.482705 4.248431 7.444501 9.038321 5.186873 7.044647 3.387440 3.446914 2.750784 5.609839 6.312984 4.676622 5.463403 4.881014 2.152254 3.910879 1.091460 2.226675 5.271051 6.764528 5.341049 6.226451 4.419633 5.851877 7.826491 2.536578 4.444737 0.000000 2.279401 5.116332 2.895522 5.412684 7.294208 1.038509 3.506243 1.518188 3.214378 3.648502 3.576933 5.838177 3.540693 5.032917 3.675007 5.806668 6.504858 4.955899 2.708618 5.489563 4.863408 3.586130 5.565054 3.348072 6.673519 5.939961 7.286780 4.800859 5.735184 8.054553 6.577204 0.000000 2.279450 6.753444 3.255860 5.247357 8.941679 2.493489 0.992272 4.784914 3.528504 6.313568 6.932613 9.159736 4.652552 5.480622 5.600200 6.842761 7.753908 7.633295 5.892616 8.475246 8.114738 4.886340 5.668909 5.279976 7.466780 7.362584 8.136926 4.294098 8.098883 9.690036 9.519902 3.476690 0.000000 8.068674 6.744538 7.981783 9.293773 6.724449 7.720526 9.759117 5.588649 7.669450 4.750992 3.261763 1.016354 7.077800 8.142642 6.256686 7.607110 7.126952 4.050205 4.443453 2.685785 2.095863 6.583684 8.560456 6.702603 8.483537 6.444811 8.086924 9.419944 4.842290 6.905106 2.560136 6.803339 10.081258 0.000000 7.270839 6.958418 7.463752 9.195203 7.550070 6.636224 8.901926 4.716225 7.002401 4.660478 2.469796 1.019330 6.851787 8.152455 6.132853 7.907012 7.675552 4.470533 3.835889 3.361945 2.056328 6.370172 8.606457 6.383981 8.852029 6.915413 8.662693 9.133118 5.479084 7.887996 3.761583 5.725720 9.088213 1.763770 0.000000 0.3320963 0.2469912 0.1585774 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= 238 238 239 239 240 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10992 LenP2D= 34763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.73D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1456.47692187009 -1455.73757228466 0.739349585426 -1456.58155153943 -0.843979254769 -1456.87561054314 -0.294059003713 -1457.11169212277 -0.236081579633 -1457.15368676076 -0.041994637982 -1457.15874870883 -0.005061948074 -1457.16082122361 -0.002072514781 -1457.16100752702 -0.000186303413 -1457.16103574657 -0.000028219550 -1457.16103908079 -0.000003334214 -1457.16119330050 -0.000154219716 -1457.16119364273 -0.000000342226 -1457.16119363877 0.000000003960 -1457.16119381917 -0.000000180404 -1457.16119384743 -0.000000028261 -1457.16119384789 -0.000000000452 -1457.16119384815 -0.000000000265 -1457.16119384809 0.000000000059 -1457.16119384805 0.000000000047 -1457.16119385 20 1.453431744346e+03 -7.554014590402e+03 2.581481836507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05716579e-01 -1.16581083e+00 -3.66637875e+00 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 15 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000043129 0.014407423 0.013694451 0.015234917 -0.004741804 0.015908497 0.035898142 0.020142914 0.026567317 -0.029549544 0.004240115 0.002319000 0.017684906 -0.018289153 0.018689337 0.028564370 0.001437636 -0.056461808 0.003951577 0.047807655 0.022419154 -0.029959160 0.019337941 0.030267129 -0.076435313 -0.048715451 -0.001878104 0.023679935 -0.015336900 -0.017460860 0.002203701 0.013573890 0.007223556 0.004656422 -0.000319285 -0.003018321 -0.001704216 -0.008469079 -0.015928527 -0.004542681 -0.023394762 0.002175838 0.002810475 0.015961452 0.016076818 -0.000474401 -0.019763079 -0.024450342 -0.016705514 0.002149404 -0.004442717 -0.027681999 -0.012049132 0.003623491 0.014895117 0.008147953 -0.000980556 0.045172690 0.032810909 -0.006410707 0.009064359 -0.031374118 -0.024193203 0.005850745 -0.001605140 -0.006461197 -0.006277098 0.001065628 0.000711973 0.000901000 0.011871934 0.003057796 -0.005800395 -0.003519438 -0.000363171 0.000317250 0.015625123 -0.005879321 -0.014119641 0.003226472 -0.004251033 0.008805120 0.000992301 0.016257754 -0.008180258 -0.007434951 0.004772132 0.006989637 -0.012730837 -0.010127453 0.001351155 -0.005856372 -0.003870049 0.000231026 -0.001346663 -0.004522757 -0.002838349 0.000705680 0.003446434 -0.001425618 -0.003097468 -0.000890741 -0.002611488 0.004539204 0.004380190 0.076435313 0.018074265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1457.26332108800 -1457.26338384397 -0.000062755974 -1457.26338015308 0.000003690890 -1457.26367160564 -0.000291452557 -1457.26367209618 -0.000000490539 -1457.26367231167 -0.000000215493 -1457.26367254706 -0.000000235395 -1457.26367258466 -0.000000037598 -1457.26367258734 -0.000000002678 -1457.26367258759 -0.000000000251 -1457.26367258771 -0.000000000114 -1457.26367258770 0.000000000007 -1457.26367259 12 1.451400964736e+03 -7.524997651815e+03 2.568279191543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.95089 0.04966 0.04535 0.23355 1.17442 0.81405 0.74115 0.57419 0.84290 0.87320 0.84170 0.11690 0.06176 0.09322 1.17451 0.81396 0.75475 0.55178 0.80453 0.79467 0.91480 0.03104 0.02542 0.16699 1.17448 0.81393 0.75200 0.54241 0.79192 0.87744 0.87496 0.04915 0.06266 0.11000 1.17440 0.81424 0.74250 0.62930 0.79330 0.88668 0.91013 0.10288 0.17851 0.15122 1.17444 0.81410 0.77527 0.46114 0.86818 0.94410 0.76494 0.00231 0.10576 0.14727 1.17445 0.81434 0.78919 0.20937 0.87692 0.82442 0.80589 0.07263 0.15591 0.15367 1.17422 0.81425 0.74040 0.52245 0.91227 0.89528 0.86123 0.14106 0.05897 0.24880 1.17448 0.81420 0.78409 0.26711 0.83523 0.92387 0.77140 -0.01591 0.10382 0.13715 0.50722 0.18496 0.51427 0.26052 0.50764 0.19415 0.51114 0.20051 0.51568 0.27403 0.51251 0.25999 0.46915 0.14897 0.49621 0.15835 0.48732 0.15690 0.51057 0.25139 0.41835 0.14410 0.46513 0.12272 0.49213 0.18292 0.48382 0.16942 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 P O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.404810 -0.261015 -0.541096 -0.434322 -0.450638 -0.699593 -0.672212 -0.387290 -0.605540 -0.210852 -0.043142 -0.617079 -0.185219 -0.133476 -0.032447 -0.048938 -0.383153 -0.057516 0.123204 -0.368944 0.204546 0.307817 0.225211 0.298211 0.288347 0.210288 0.227501 0.381879 0.345436 0.355776 0.238040 0.437558 0.412144 0.324950 0.346754 0.00000 2.55958860e+00 -2.01509796e+00 -1.01191297e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5058 -5.1219 -2.5720 8.6703 -108.2669 -122.4209 -138.3733 -2.6681 -17.5465 19.0817 14.7535 0.5994 -15.3530 -2.6681 -17.5465 19.0817 289.6491 -122.8404 105.0345 7.3080 14.0147 -24.5321 68.3645 -29.2781 -9.9115 -32.8954 -3624.5179 -2958.6183 -815.1377 218.9226 -276.9646 77.9269 434.2106 103.9502 294.0523 -1104.5924 -808.8358 -681.9007 132.7675 -23.5805 116.9109 0 -1457.2636726 5.502E-9 6.14E-5 10.9688822,0.4456713,-11.4145535,-1.983697,-13.0454022,14.1868031 C01 [X(C9H14N3O8P1)] 2.5595886 -2.015098 -1.011913 @ -0.000121793 0.000013613 -0.000044681 0.000047818 0.000003890 0.000010446 0.000015377 -0.000139780 -0.000012557 0.000012215 0.000033483 -0.000046025 -0.000051947 0.000049959 -0.000003036 -0.000265691 0.000069366 -0.000067458 0.000172392 -0.000043668 -0.000017755 -0.000076775 0.000020300 0.000036729 0.000026618 0.000049347 0.000037695 0.000007989 -0.000107628 0.000021992 -0.000022118 -0.000014626 0.000080178 -0.000004151 -0.000006234 0.000003919 -0.000042705 0.000147705 0.000079458 -0.000019527 0.000017839 0.000025509 0.000078710 0.000055760 0.000008670 -0.000026584 -0.000036749 -0.000034484 0.000075970 -0.000008036 0.000035696 -0.000018383 -0.000005329 -0.000001701 0.000006738 -0.000018161 -0.000168167 0.000024326 0.000029736 -0.000006566 0.000005669 0.000003838 0.000033744 -0.000013203 0.000020706 -0.000028757 0.000023855 -0.000007398 -0.000032652 -0.000017360 -0.000012626 0.000014400 -0.000008283 -0.000006877 -0.000008952 -0.000003592 -0.000009065 -0.000011985 -0.000028416 -0.000005672 -0.000009778 -0.000011222 -0.000010924 0.000017454 -0.000011706 0.000000540 0.000007174 0.000005826 -0.000006775 -0.000020106 -0.000012506 -0.000009303 0.000001829 0.000312824 -0.000084861 0.000066985 -0.000069198 0.000014073 0.000006011 0.000006714 0.000002727 0.000013873 0.000002118 0.000000831 0.000012899 309.08536099999986 AuxInfo=1/0/N:20,18,17,16,21,14,13,15,19,12,11,10,5,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s10s13;s2s14;s5s16;s10;s8s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s4;s18;s5;s20;s6;s7;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000101544 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H14N3O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.08536099999986 0 1 AuxInfo=1/0/N:20,18,17,16,21,14,13,15,19,12,11,10,5,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s10s13;s2s14;s5s16;s10;s8s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s4;s18;s5;s20;s6;s7;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17750.inp" -scrdir="/scratch/" chk=000101544-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101544 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 31 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 2 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 (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| 0.000350 0.000095 0.078695 0.029057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.629568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2048.0538283170 246 572 246 84 84 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 35 35 35 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 0 309.08536099999986 AuxInfo=1/0/N:20,18,17,16,21,14,13,15,19,12,11,10,5,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s10s13;s2s14;s5s16;s10;s8s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s4;s18;s5;s20;s6;s7;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.061819 0.000000 1.766908 3.543081 0.000000 4.248926 3.048266 2.621635 0.000000 6.970401 2.822164 5.719671 4.848429 0.000000 1.684185 5.623377 2.761771 5.353191 7.799118 0.000000 1.704537 6.196995 2.656046 4.576864 8.208715 2.596013 0.000000 3.197514 4.113162 3.119558 5.239075 6.216067 2.501140 4.651658 0.000000 1.585056 5.411011 2.753574 4.848290 6.714662 2.844091 2.805141 3.832140 0.000000 4.332461 2.403611 3.536919 4.625681 4.000389 4.432519 5.876710 2.316797 4.489717 0.000000 5.075570 4.804159 5.053826 6.814696 6.025823 4.539747 6.705906 2.344130 5.076526 2.417737 0.000000 7.210365 6.291605 7.201856 8.698394 6.654201 6.764338 8.884554 4.662923 6.900320 4.115277 2.319069 0.000000 2.763836 2.422676 1.465202 2.482421 4.296868 3.733377 3.970956 3.159546 3.062753 2.571344 4.509745 6.417520 0.000000 3.911358 2.399393 2.440364 1.452568 3.800909 5.105796 4.702122 4.667863 4.103651 3.682954 5.884329 7.602237 1.561212 0.000000 3.826570 1.447884 2.510352 3.174889 3.869551 4.221860 5.111673 2.715522 4.288730 1.513160 3.777476 5.625306 1.563298 2.466745 0.000000 5.148064 1.495361 3.636468 2.430775 2.430160 6.111310 6.124587 5.051940 5.259924 3.415662 5.798455 7.211020 2.426765 1.536157 2.410133 0.000000 5.815582 2.518368 4.608675 3.751428 1.469527 6.853769 6.956940 5.666128 5.508421 3.732551 5.883319 6.888279 3.213225 2.545673 3.293770 1.536567 0.000000 5.565761 2.714143 4.749730 5.403799 3.281239 5.753956 7.135555 3.582444 5.472967 1.379787 2.810152 3.682050 3.555054 4.318211 2.526276 3.611486 3.467095 0.000000 4.029229 3.720730 3.756999 5.502611 5.404587 3.649592 5.622836 1.280169 4.271257 1.440398 1.367848 3.585411 3.264680 4.675293 2.522305 4.721241 5.065646 2.454165 0.000000 6.377543 4.090277 5.845112 6.751646 4.237861 6.367248 8.030582 4.095988 6.134082 2.397189 2.457311 2.453436 4.740107 5.620995 3.796151 4.952643 4.593150 1.384161 2.819748 0.000000 6.117709 4.946680 5.928677 7.337930 5.556672 5.796470 7.792298 3.560319 5.912948 2.744323 1.359740 1.371646 5.096510 6.269415 4.255302 5.891206 5.691208 2.414962 2.362632 1.442871 0.000000 2.718922 3.090305 2.119251 3.390995 4.345958 3.780494 4.141349 3.237599 2.436328 2.611148 4.199546 5.947441 1.106194 2.214275 2.223770 2.959350 3.221837 3.435525 3.157343 4.427181 4.710171 0.000000 4.088903 3.355887 2.972780 2.113940 4.085107 5.514651 4.777531 5.347442 3.938283 4.399761 6.448871 8.057474 2.208464 1.109782 3.394968 2.218080 2.649951 4.925667 5.329862 6.134537 6.782835 2.401196 0.000000 3.850725 2.102335 2.523995 3.379531 4.807300 3.916271 4.964882 2.473314 4.676225 2.116882 3.970717 5.990827 2.205540 3.118344 1.102029 3.213015 4.307133 3.260714 2.661871 4.409667 4.657869 3.020467 4.129828 0.000000 5.983628 2.075122 4.358458 2.508339 2.738871 6.944115 6.772730 5.938125 6.212303 4.339295 6.752229 8.128777 3.351553 2.197017 3.241591 1.100411 2.183756 4.464070 5.659010 5.802691 6.814112 4.002358 2.811153 3.831460 0.000000 5.269076 2.878296 4.345640 4.125654 2.128738 6.296381 6.556229 5.141424 4.744980 3.305498 5.200165 6.172355 2.920615 2.720774 3.178432 2.197519 1.112066 3.073610 4.487068 4.057124 5.020577 2.567726 2.679719 4.271746 3.109233 0.000000 6.300406 3.448780 5.134793 3.930655 2.140171 7.517359 7.273399 6.590115 5.892840 4.784447 6.901519 7.879856 3.859782 2.859403 4.229429 2.153351 1.109694 4.556259 6.070516 5.628904 6.717760 3.833622 2.596219 5.203991 2.457354 1.800865 0.000000 3.543329 3.567540 2.006581 0.997590 5.628486 4.611969 3.676182 4.873222 4.371532 4.722417 6.701421 8.738573 2.440051 1.985012 3.294987 3.209200 4.490822 5.701589 5.357173 6.996226 7.394650 3.357881 2.557348 3.294459 3.444374 4.677136 4.735518 0.000000 6.059625 2.264195 5.004020 5.100952 2.258862 6.452391 7.529343 4.424156 5.961901 2.109872 3.903620 4.624786 3.672218 4.026807 2.678432 2.989391 2.719651 1.096156 3.422469 2.186835 3.441409 3.680547 4.624316 3.512238 3.706609 2.620728 3.804371 5.579477 0.000000 7.660830 3.798757 6.516842 5.649055 0.989365 8.548315 8.916246 6.986929 7.236965 4.756488 6.591841 6.955953 5.074027 4.547225 4.767118 3.282508 2.027426 3.894449 6.105710 4.627948 5.982145 4.971385 4.641299 5.744252 3.543832 2.500791 2.330213 6.443448 2.930460 0.000000 7.387174 4.712598 6.808001 7.482705 4.248430 7.444501 9.038321 5.186873 7.044648 3.387441 3.446915 2.750784 5.609839 6.312984 4.676622 5.463402 4.881014 2.152254 3.910880 1.091459 2.226676 5.271051 6.764527 5.341049 6.226451 4.419632 5.851877 7.826491 2.536577 4.444736 0.000000 2.279401 5.116332 2.895521 5.412684 7.294208 1.038508 3.506243 1.518188 3.214378 3.648502 3.576933 5.838177 3.540694 5.032917 3.675007 5.806668 6.504859 4.955899 2.708618 5.489564 4.863408 3.586130 5.565054 3.348072 6.673519 5.939961 7.286781 4.800859 5.735184 8.054553 6.577205 0.000000 2.279451 6.753444 3.255861 5.247357 8.941679 2.493489 0.992272 4.784914 3.528505 6.313568 6.932613 9.159737 4.652553 5.480622 5.600200 6.842761 7.753908 7.633295 5.892616 8.475246 8.114738 4.886340 5.668909 5.279976 7.466780 7.362584 8.136927 4.294098 8.098883 9.690036 9.519902 3.476690 0.000000 8.068673 6.744538 7.981783 9.293773 6.724448 7.720526 9.759117 5.588648 7.669450 4.750992 3.261763 1.016354 7.077800 8.142642 6.256686 7.607109 7.126952 4.050204 4.443453 2.685785 2.095863 6.583683 8.560456 6.702603 8.483536 6.444811 8.086924 9.419943 4.842290 6.905106 2.560136 6.803339 10.081258 0.000000 7.270838 6.958418 7.463751 9.195202 7.550070 6.636223 8.901925 4.716225 7.002401 4.660478 2.469796 1.019330 6.851786 8.152455 6.132852 7.907011 7.675552 4.470533 3.835889 3.361944 2.056328 6.370171 8.606456 6.383981 8.852029 6.915412 8.662693 9.133118 5.479083 7.887995 3.761583 5.725719 9.088213 1.763770 0.000000 C9H14N3O8P 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 0 309.08536099999986 AuxInfo=1/0/N:20,18,17,16,21,14,13,15,19,12,11,10,5,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s10s13;s2s14;s5s16;s10;s8s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s4;s18;s5;s20;s6;s7;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320963 0.2469912 0.1585774 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= 12561 NPrTT= 64028 LenC2= 10992 LenP2D= 34763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.73D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1456.62342005474 -1456.23925551704 0.384164537707 -1456.89636885036 -0.657113333320 -1457.03616523288 -0.139796382522 -1457.23556815413 -0.199402921255 -1457.25307733828 -0.017509184144 -1457.26277321773 -0.009695879457 -1457.26334193735 -0.000568719619 -1457.26348035097 -0.000138413617 -1457.26348796386 -0.000007612888 -1457.26357899756 -0.000091033702 -1457.26357896525 0.000000032308 -1457.26357956130 -0.000000596045 -1457.26357981493 -0.000000253632 -1457.26357988343 -0.000000068497 -1457.26357988953 -0.000000006107 -1457.26357988990 -0.000000000365 -1457.26357988987 0.000000000031 -1457.26357988993 -0.000000000063 -1457.26357989 19 1.451401304222e+03 -7.524998029599e+03 2.568279317170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062756. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.58D+02 7.73D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.15D+02 1.60D+00. 105 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.97D-01 7.54D-02. 105 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 5.18D-04 1.95D-03. 92 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.04D-07 3.73D-05. 10 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 9.10D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.88D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.320 -8.369 183.264 21.461 2.263 112.721 376.670 -14.500 316.746 68.569 -1.014 228.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3263.900S 2017-07-27T23:46:27.000+02:00 -76.52608 -18.80916 -18.79966 -18.79546 -18.79268 -18.77864 -18.76341 -18.75384 -18.75200 -14.08142 -14.04811 -14.00874 -10.04559 -10.02047 -10.01414 -9.98956 -9.97896 -9.97790 -9.97723 -9.97632 -9.93740 -6.49450 -4.71104 -4.71084 -4.71016 -1.00139 -0.98955 -0.97830 -0.95822 -0.95245 -0.93178 -0.92669 -0.91312 -0.88832 -0.88404 -0.82917 -0.74318 -0.73726 -0.70785 -0.64867 -0.62683 -0.61350 -0.59798 -0.56045 -0.55411 -0.53729 -0.51595 -0.51147 -0.49698 -0.49412 -0.48430 -0.47451 -0.47136 -0.46233 -0.43556 -0.43243 -0.42787 -0.41860 -0.40141 -0.40094 -0.39604 -0.38314 -0.37843 -0.36406 -0.35222 -0.34482 -0.33026 -0.32991 -0.32373 -0.31354 -0.30603 -0.29562 -0.29204 -0.27924 -0.26856 -0.25657 -0.25094 -0.25015 -0.24333 -0.24155 -0.23852 -0.23303 -0.22974 -0.22296 -0.08695 -0.06194 -0.05438 -0.00113 0.00584 0.01692 0.03077 0.03558 0.04912 0.05466 0.05878 0.07738 0.08020 0.08350 0.08660 0.09429 0.09810 0.10114 0.11129 0.11913 0.12628 0.13030 0.13555 0.14189 0.14457 0.16659 0.17428 0.18705 0.19823 0.20233 0.20264 0.21557 0.21855 0.22690 0.23823 0.24689 0.25480 0.26824 0.28109 0.28782 0.29739 0.30385 0.32333 0.32756 0.33382 0.33659 0.34172 0.35461 0.35473 0.36011 0.36844 0.37661 0.38128 0.39279 0.39581 0.40294 0.40910 0.41904 0.43142 0.43599 0.45834 0.46147 0.46864 0.48347 0.48535 0.50130 0.51212 0.51718 0.52072 0.53981 0.55420 0.57215 0.58876 0.59754 0.60492 0.61807 0.62843 0.63303 0.64208 0.66228 0.67763 0.68698 0.70738 0.72749 0.73637 0.74079 0.75660 0.77345 0.77892 0.78350 0.80150 0.80732 0.82858 0.83684 0.84363 0.84796 0.85578 0.86512 0.87900 0.90146 0.90766 0.92394 0.92818 0.95156 0.95867 0.96875 0.98615 0.99163 1.00666 1.03198 1.03724 1.04186 1.06024 1.07845 1.08426 1.11334 1.12228 1.13156 1.14608 1.18120 1.20341 1.21883 1.27719 1.29372 1.32191 1.33892 1.43459 1.44292 1.47461 1.49188 1.54422 1.60522 1.65829 1.71241 1.76173 1.78204 1.82439 4.60849 4.63229 4.68642 6.14873 22.30052 22.40493 22.41620 22.48397 22.49749 22.55924 22.58792 22.62720 22.67408 31.44049 31.46281 31.53171 41.40964 41.44675 41.45882 41.47167 41.53725 41.54896 41.55607 41.56783 166.48609 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 P O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.405294 -0.261012 -0.541135 -0.434444 -0.450659 -0.699706 -0.672220 -0.387228 -0.605654 -0.210674 -0.043053 -0.617062 -0.185869 -0.133063 -0.032456 -0.049125 -0.383133 -0.057655 0.123129 -0.368981 0.204413 0.308037 0.225183 0.298290 0.288368 0.210299 0.227495 0.381870 0.345532 0.355784 0.238069 0.437520 0.412143 0.324948 0.346752 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 P O O O O O O O O N N N C C C C C C C C C 1.405294 -0.261012 -0.541135 -0.052574 -0.094875 -0.262186 -0.260077 -0.387228 -0.605654 -0.210674 -0.043053 0.054638 0.122168 0.092120 0.265834 0.239244 0.054661 0.287877 0.123129 -0.130912 0.204413 0.00000 3.17537255e+00 7.36588754e-01 1.00520149e+00 2.15319882e+02 -8.36919985e+00 1.83263887e+02 2.14605945e+01 2.26333769e+00 1.12720826e+02 -6.6899 -2.9842 0.0012 0.0015 0.0017 3.8585 20.8645 40.4730 54.2265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6850 40.4629 54.2227 61.4155 86.0305 109.1161 120.9555 136.0855 143.4936 164.1576 186.1844 188.0615 208.7524 239.5877 251.1212 262.5725 274.6333 298.3333 312.2091 314.2926 329.0079 341.0983 354.4551 373.6887 381.7612 413.0367 452.0539 463.3404 473.1370 505.4269 520.2846 538.0302 581.2173 585.1674 593.0322 678.3218 689.9314 698.3916 722.8504 744.0043 755.4387 760.4127 797.0670 797.3840 814.1272 846.0176 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