Gaussian 09 GINC-KIMIK2066 CBGUSER 000101247 EM64L-G09RevD.01 24-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 256.1274999999998 0 1 AuxInfo=1/0/N:19,11,15,14,17,9,13,12,10,18,16,8,7,4,2,3,6,5,1/CRV:3.3,5.3,10.3,11.3,17.1,18.1/rA:35OOOOO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s9;s1s7s11;s1s10;s4s13;s7;s5s7s8;s15;s6s8s17;s17;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s15;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5951.inp" -scrdir="/scratch/" chk=000101247.chk nprocshared=4 mem=3GB #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 000101247 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 17 17 19 19 19 12 13 9 28 10 29 14 32 16 18 12 15 16 16 18 31 10 11 20 13 21 12 22 23 24 14 25 26 27 17 30 18 19 33 34 35 1.4268 1.4307 1.4252 0.9725 1.4252 0.9725 1.416 0.9724 1.2328 1.2281 1.4381 1.3892 1.4114 1.3994 1.3866 1.0162 1.5302 1.526 1.0967 1.5342 1.0971 1.524 1.0988 1.0969 1.0976 1.5251 1.0986 1.0951 1.0941 1.3387 1.0853 1.4872 1.4949 1.0949 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 9 10 14 12 12 15 16 16 18 2 2 2 10 10 11 3 3 3 9 9 13 9 9 9 12 12 22 1 1 1 7 7 11 1 1 1 10 10 14 4 4 4 13 13 26 7 7 17 5 5 7 15 15 18 6 6 8 17 17 17 33 33 34 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 28 29 32 15 16 16 18 31 31 10 11 20 11 20 20 9 13 21 13 21 21 12 22 23 22 23 23 7 11 24 11 24 24 10 14 25 14 25 25 13 26 27 26 27 27 17 30 30 7 8 8 18 19 19 8 17 17 33 34 35 34 35 35 112.411 107.4115 107.8783 107.1723 118.4791 121.1842 120.3366 126.9775 116.4275 116.595 108.9734 109.4567 107.2043 110.6102 110.551 109.9708 109.4256 110.1333 107.0553 110.9394 108.9742 110.2236 110.707 108.6234 110.0583 110.4132 111.2605 105.6291 107.9623 110.303 108.8781 111.1094 108.551 109.9726 110.4077 107.6075 108.3368 111.6205 110.8043 107.9332 108.5554 107.6997 108.7937 110.8362 111.5297 109.3237 124.4701 116.8795 118.6331 123.8567 121.1028 115.0405 118.3566 123.5993 118.0441 123.5754 121.6061 114.8186 110.4391 111.9781 110.4428 107.6603 108.5372 107.655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 13 13 13 12 12 12 28 28 28 29 29 29 32 32 32 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 31 31 16 16 31 31 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 9 9 9 21 21 21 9 9 9 22 22 22 23 23 23 1 1 1 10 10 10 25 25 25 7 7 30 30 15 15 19 19 15 15 15 18 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 12 12 12 13 13 13 9 9 9 10 10 10 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 7 11 24 10 14 25 10 11 20 9 13 21 13 26 27 1 11 24 1 11 24 17 30 17 30 5 8 5 8 5 7 5 7 6 17 6 17 3 13 21 3 13 21 3 13 21 12 22 23 12 22 23 12 22 23 1 14 25 1 14 25 1 14 25 1 7 24 1 7 24 1 7 24 4 26 27 4 26 27 4 26 27 18 19 18 19 6 8 6 8 33 34 35 33 34 35 175.7553 -62.6689 58.0891 61.5366 -176.4221 -59.9664 57.507 178.5868 -62.1662 -62.7 59.5017 179.3423 -179.7252 -59.661 58.7318 32.405 -88.6698 150.2817 -147.6076 91.3175 -29.7309 -179.9883 1.5506 0.0242 -178.4369 0.0113 -180.0 179.9984 -0.0129 179.967 -0.0221 0.0017 -179.9873 -179.9463 0.0427 0.0189 -179.9921 -67.7641 170.5182 48.9872 171.8637 50.146 -71.3849 49.8118 -71.9059 166.5632 -171.1973 -49.8071 65.3876 -51.1142 70.276 -174.5293 71.2775 -167.3323 -52.1376 -175.8723 64.4819 -55.8429 -54.5697 -174.2155 65.4597 66.2256 -53.4202 -173.745 56.6556 176.3453 -63.4453 -63.6728 56.0169 176.2263 179.3744 -60.9358 59.2736 58.2464 -59.846 178.097 179.5322 61.4399 -60.6171 -58.4735 -176.5658 61.3772 -0.0017 179.9955 178.4344 -1.5684 179.9599 -0.0294 -0.0375 179.9733 119.886 -0.0831 -120.0481 -60.1169 179.914 59.9491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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= 10731 NPrTT= 55062 LenC2= 9498 LenP2D= 30867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.16D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00194 0.00521 0.00690 0.00800 0.00865 0.01246 0.01402 0.01417 0.01431 0.01506 0.01560 0.01663 0.01786 0.02102 0.02407 0.02820 0.03161 0.03569 0.04206 0.04419 0.04431 0.04750 0.04917 0.05074 0.05539 0.05569 0.05799 0.05921 0.06233 0.06874 0.07180 0.07284 0.07361 0.07816 0.07988 0.08443 0.09508 0.11258 0.11279 0.13472 0.13902 0.15267 0.15742 0.15873 0.15994 0.16002 0.16016 0.16060 0.16275 0.17022 0.17200 0.18829 0.19575 0.20508 0.22321 0.22685 0.23630 0.24083 0.25007 0.25120 0.25125 0.27539 0.27894 0.28720 0.29395 0.30115 0.30794 0.32075 0.32985 0.33832 0.33902 0.33965 0.34027 0.34078 0.34137 0.34207 0.34242 0.34264 0.34405 0.34735 0.35437 0.35729 0.39107 0.40284 0.41380 0.41660 0.42434 0.43303 0.44099 0.44988 0.45864 0.48294 0.52870 0.52904 0.53180 0.56126 0.86264 0.91046 RFO step: Lambda=-5.47413793D-08. 1 2 0.00044077 0.00000015 0.00000020 0.00000015 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 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.79148 2.79735 2.76059 1.87792 2.79348 1.87719 2.77695 1.86925 2.38546 2.39047 2.77784 2.64380 2.68041 2.64469 2.69849 1.93720 2.91408 2.90171 2.11257 2.92567 2.08669 2.91431 2.08954 2.08661 2.09385 2.88155 2.10803 2.09594 2.09577 2.59694 2.06403 2.78078 2.85035 2.08812 2.08505 2.08836 1.95275 1.87388 1.90431 1.91738 2.09794 2.05426 2.13054 2.23772 2.01613 2.02934 1.93370 1.88110 1.92391 1.94220 1.87565 1.90753 1.91429 1.95813 1.81187 1.93349 1.91038 1.93184 1.90980 1.90060 1.91620 1.92824 1.92254 1.88621 1.84986 1.92596 1.92634 1.97098 1.85402 1.93386 1.90409 1.87427 1.90621 1.98130 1.90972 1.88693 1.86217 1.95406 1.93349 1.89526 1.90569 1.91172 2.15381 2.00174 2.12716 2.15229 2.15169 1.97912 2.07006 2.15450 2.05855 2.09498 2.19323 1.99496 1.93235 1.94484 1.93238 1.89847 1.85560 1.89754 3.05537 -1.08835 1.05498 1.06366 -3.06522 -1.02299 0.81613 2.94487 -1.25775 -1.24641 0.91019 2.99672 -2.92087 -0.84966 1.28993 0.87176 -1.23885 2.92115 -2.23822 1.93436 -0.18882 -3.12755 -0.01851 -0.01899 3.09005 -0.02849 3.12669 -3.13784 0.01735 -3.13388 -0.00588 0.00885 3.13685 3.13999 -0.00463 -0.00275 3.13582 -1.07954 3.03266 0.89762 3.11108 0.94009 -1.19495 1.02329 -1.14770 3.00044 -3.06141 -0.95214 1.10980 -0.93795 1.17133 -3.04992 1.13080 -3.04311 -0.98117 -3.12341 1.07049 -1.03892 -0.97760 -3.06690 1.10688 1.14487 -0.94442 -3.05383 1.00001 3.06677 -1.13893 -1.09239 0.97437 3.05186 3.10813 -1.10829 0.96920 1.53853 -0.57068 -2.65422 -2.63847 1.53551 -0.54803 -0.51628 -2.62550 1.57415 0.00695 3.13513 -3.09981 0.02836 -3.14056 0.00426 0.01371 -3.12466 2.13771 0.02229 -2.09197 -1.01722 -3.13264 1.03629 -0.00001 0.00002 -0.00003 0.00001 -0.00007 0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00001 0.00001 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00003 0.00007 0.00014 -0.00010 0.00011 -0.00014 -0.00033 -0.00032 -0.00030 -0.00029 -0.00029 -0.00026 2.79143 2.79741 2.76050 1.87794 2.79335 1.87719 2.77700 1.86929 2.38541 2.39043 2.77776 2.64380 2.68041 2.64476 2.69850 1.93723 2.91425 2.90168 2.11260 2.92565 2.08670 2.91439 2.08957 2.08665 2.09389 2.88162 2.10803 2.09596 2.09580 2.59693 2.06403 2.78085 2.85034 2.08812 2.08507 2.08837 1.95274 1.87384 1.90432 1.91736 2.09793 2.05426 2.13054 2.23781 2.01595 2.02942 1.93376 1.88115 1.92391 1.94216 1.87560 1.90752 1.91439 1.95824 1.81175 1.93350 1.91030 1.93181 1.90984 1.90060 1.91627 1.92826 1.92249 1.88613 1.84995 1.92595 1.92642 1.97097 1.85401 1.93373 1.90403 1.87429 1.90621 1.98133 1.90974 1.88694 1.86221 1.95405 1.93350 1.89529 1.90568 1.91167 2.15386 2.00167 2.12718 2.15229 2.15175 1.97906 2.07005 2.15455 2.05851 2.09500 2.19328 1.99490 1.93237 1.94485 1.93240 1.89846 1.85561 1.89751 3.05526 -1.08841 1.05481 1.06380 -3.06508 -1.02284 0.81527 2.94403 -1.25857 -1.24531 0.91145 2.99792 -2.92105 -0.84978 1.28973 0.87141 -1.23924 2.92094 -2.23874 1.93379 -0.18922 -3.12753 -0.01859 -0.01878 3.09015 -0.02850 3.12675 -3.13803 0.01722 -3.13389 -0.00595 0.00879 3.13673 3.13995 -0.00444 -0.00274 3.13606 -1.07924 3.03274 0.89779 3.11130 0.94009 -1.19486 1.02357 -1.14763 3.00060 -3.06141 -0.95209 1.10980 -0.93786 1.17146 -3.04984 1.13079 -3.04307 -0.98119 -3.12371 1.07019 -1.03926 -0.97769 -3.06698 1.10675 1.14466 -0.94462 -3.05407 0.99998 3.06685 -1.13896 -1.09245 0.97442 3.05179 3.10819 -1.10813 0.96924 1.53779 -0.57145 -2.65493 -2.63926 1.53468 -0.54880 -0.51703 -2.62627 1.57343 0.00687 3.13508 -3.09978 0.02843 -3.14042 0.00416 0.01382 -3.12480 2.13738 0.02196 -2.09226 -1.01751 -3.13293 1.03603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.001663 0.000441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.087773e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 17 17 19 19 19 12 13 9 28 10 29 14 32 16 18 12 15 16 16 18 31 10 11 20 13 21 12 22 23 24 14 25 26 27 17 30 18 19 33 34 35 1.4772 1.4803 1.4608 0.9938 1.4782 0.9934 1.4695 0.9892 1.2623 1.265 1.47 1.399 1.4184 1.3995 1.428 1.0251 1.5421 1.5355 1.1179 1.5482 1.1042 1.5422 1.1057 1.1042 1.108 1.5249 1.1155 1.1091 1.109 1.3742 1.0922 1.4715 1.5083 1.105 1.1034 1.1051 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 9 10 14 12 12 15 16 16 18 2 2 2 10 10 11 3 3 3 9 9 13 9 9 9 12 12 22 1 1 1 7 7 11 1 1 1 10 10 14 4 4 4 13 13 26 7 7 17 5 5 7 15 15 18 6 6 8 17 17 17 33 33 34 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 28 29 32 15 16 16 18 31 31 10 11 20 11 20 20 9 13 21 13 21 21 12 22 23 22 23 23 7 11 24 11 24 24 10 14 25 14 25 25 13 26 27 26 27 27 17 30 30 7 8 8 18 19 19 8 17 17 33 34 35 34 35 35 111.8845 107.3655 109.1087 109.8575 120.203 117.7002 122.071 128.212 115.5156 116.2724 110.7926 107.7794 110.2321 111.2797 107.4671 109.2933 109.6808 112.1925 103.8125 110.781 109.4568 110.6865 109.4236 108.8962 109.7904 110.4799 110.1535 108.0719 105.989 110.3492 110.3714 112.9287 106.2277 110.8018 109.0962 107.3879 109.218 113.5202 109.4188 108.1132 106.6944 111.9597 110.7808 108.5904 109.1881 109.5337 123.4041 114.6913 121.8775 123.317 123.2827 113.3955 118.6059 123.4438 117.9461 120.0336 125.6631 114.303 110.7157 111.4313 110.7172 108.7744 106.318 108.7211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 13 13 13 12 12 12 28 28 28 29 29 29 32 32 32 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 31 31 16 16 31 31 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 9 9 9 21 21 21 9 9 9 22 22 22 23 23 23 1 1 1 10 10 10 25 25 25 7 7 30 30 15 15 19 19 15 15 15 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 12 13 13 13 9 9 9 10 10 10 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 7 11 24 10 14 25 10 11 20 9 13 21 13 26 27 1 11 24 1 11 24 17 30 17 30 5 8 5 8 5 7 5 7 6 17 6 17 3 13 21 3 13 21 3 13 21 12 22 23 12 22 23 12 22 23 1 14 25 1 14 25 1 14 25 1 7 24 1 7 24 1 7 24 4 26 27 4 26 27 4 26 27 18 19 18 19 6 8 6 8 33 34 35 33 34 175.0595 -62.358 60.446 60.9435 -175.6244 -58.6129 46.7609 168.7284 -72.0638 -71.4138 52.1501 171.6993 -167.3535 -48.6817 73.9076 49.9479 -70.981 167.3696 -128.2405 110.8305 -10.8189 -179.1953 -1.0604 -1.0882 177.0468 -1.6326 179.1464 -179.785 0.994 -179.558 -0.3367 0.5071 179.7284 179.908 -0.2651 -0.1575 179.6693 -61.853 173.7586 51.4297 178.2518 53.8635 -68.4655 58.63 -65.7584 171.9127 -175.406 -54.5536 63.5869 -53.7405 67.112 -174.7475 64.7901 -174.3574 -56.217 -178.958 61.3343 -59.526 -56.0125 -175.7202 63.4195 65.5965 -54.1112 -174.9715 57.2962 175.7128 -65.2558 -62.5892 55.8275 174.8589 178.0827 -63.5006 55.5308 88.1515 -32.6974 -152.0755 -151.173 87.9781 -31.4 -29.5809 -150.4298 90.192 0.3984 179.6296 -177.606 1.6251 -179.9407 0.2438 0.7855 -179.03 122.4815 1.277 -119.8608 -58.2826 -179.4871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1274999999998 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AuxInfo=1/0/N:19,11,15,14,17,9,13,12,10,18,16,8,7,4,2,3,6,5,1/CRV:3.3,5.3,10.3,11.3,17.1,18.1/rA:35OOOOO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s9;s1s7s11;s1s10;s4s13;s7;s5s7s8;s15;s6s8s17;s17;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s15;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.210281 0.000000 3.790949 2.924875 0.000000 3.091530 6.169159 4.097809 0.000000 3.937940 5.962550 6.711892 6.094462 0.000000 6.153437 8.688988 9.723422 8.549380 4.675722 0.000000 2.353538 4.925858 5.679540 5.208187 2.360576 4.113912 0.000000 4.558468 7.036332 7.978421 7.007271 2.343305 2.333988 2.355202 0.000000 2.904293 1.460841 2.469530 4.909140 4.825532 7.840129 3.838390 6.036497 0.000000 2.467330 2.472120 1.478246 3.751773 5.548759 8.267640 4.263878 6.596020 1.542063 0.000000 2.478869 2.421111 3.835521 5.256446 3.792222 6.361591 2.511077 4.644981 1.535519 2.540565 0.000000 1.477186 3.782332 4.272293 4.334103 2.806140 5.583691 1.469970 3.707925 2.512200 2.917146 1.542187 0.000000 1.480294 3.834356 2.512176 2.402497 4.879114 7.619136 3.697979 5.911336 2.543416 1.548195 2.952119 2.450194 0.000000 2.421888 5.034330 3.060061 1.469497 6.076084 8.333589 4.764187 6.861357 3.919770 2.570276 4.351747 3.762607 1.524852 0.000000 2.815784 5.423182 6.206576 5.642797 3.628803 3.634760 1.399040 2.718855 4.523657 4.732540 3.171495 2.487424 4.255643 5.041051 0.000000 3.497669 5.883914 6.713916 5.992650 1.262332 3.658309 1.418412 1.399510 4.788767 5.388614 3.509518 2.472069 4.723350 5.817592 2.465062 0.000000 4.112040 6.681408 7.575904 6.736902 4.171668 2.436409 2.441886 2.436012 5.856933 6.101639 4.440527 3.771786 5.577653 6.248847 1.374241 2.909348 0.000000 4.920854 7.485961 8.463791 7.432459 3.687053 1.264980 2.851718 1.427979 6.592418 7.011687 5.131240 4.321501 6.379801 7.158336 2.447519 2.543649 1.471527 0.000000 5.112853 7.543748 8.415876 7.555597 5.679701 2.931824 3.839666 3.819445 6.868610 6.960884 5.519061 5.023919 6.522852 6.972229 2.539364 4.417414 1.508341 2.553593 0.000000 3.325881 2.124466 2.678060 4.950415 4.594519 8.205523 4.169109 6.194617 1.117926 2.159307 2.177594 2.786901 2.802629 4.231781 5.115352 4.850033 6.424352 6.962707 7.578724 0.000000 2.774634 2.659604 2.045469 4.190586 6.155252 8.276282 4.506647 6.857637 2.175237 1.104227 2.850345 3.375609 2.196370 2.795494 4.649158 5.787090 5.965480 7.054772 6.608773 3.075975 0.000000 2.763555 2.610690 4.175908 5.637791 4.513548 6.222258 2.754843 4.858685 2.163378 2.829906 1.105736 2.189579 3.380345 4.556962 2.895027 3.952854 4.103586 5.036827 4.939008 3.086391 2.694500 0.000000 3.434817 2.697559 4.634848 6.198099 3.560743 6.307659 2.807409 4.525550 2.173746 3.494795 1.104187 2.184254 3.937794 5.392422 3.598084 3.438404 4.688070 5.142131 5.843457 2.483203 3.859734 1.788681 0.000000 2.132910 4.157427 4.460034 4.353200 2.263230 5.977669 2.073366 3.840098 2.810472 3.330197 2.195391 1.108019 2.718232 4.078286 3.357322 2.456184 4.506918 4.757382 5.873489 2.624848 4.051960 3.110842 2.509270 0.000000 2.126675 4.183045 2.767198 2.402327 4.602458 7.937727 3.990208 6.017018 2.812500 2.188532 3.334630 2.689850 1.115519 2.151098 4.831643 4.732472 6.119074 6.705983 7.217834 2.609458 3.109889 4.036626 4.125905 2.479882 0.000000 2.446923 5.370741 3.768556 2.146756 6.287352 7.885022 4.642419 6.685523 4.344037 3.040797 4.501493 3.902510 2.152598 1.109126 4.608765 5.808643 5.716702 6.762674 6.243485 4.866421 2.892980 4.461589 5.584612 4.454353 3.019901 0.000000 3.338316 5.015559 2.578088 2.132091 6.981659 9.353126 5.687115 7.868098 4.121272 2.619172 4.867358 4.563550 2.160272 1.109036 5.951610 6.777631 7.195293 8.163335 7.856975 4.432426 2.760257 5.036067 5.902340 4.861713 2.688698 1.811819 0.000000 4.693985 0.993755 2.448959 6.191764 6.728876 9.592179 5.734775 7.909117 1.997043 2.533154 3.273252 4.484644 4.016880 5.046734 6.233710 6.711213 7.528688 8.372567 8.356823 2.446232 2.734059 3.471783 3.633965 4.783076 4.318356 5.482033 4.814754 0.000000 4.008004 3.378139 0.993364 3.980141 6.540011 9.943824 5.845894 8.047548 2.741487 2.033077 4.125873 4.388733 2.643545 3.265663 6.559295 6.718937 7.929167 8.680524 8.893045 2.530164 2.880187 4.683920 4.818985 4.326108 2.476435 4.170152 2.858464 2.924602 0.000000 2.523532 4.986307 5.616523 5.292691 4.462412 4.575304 2.104030 3.807218 4.183370 4.158844 3.024797 2.609727 3.832116 4.471299 1.092237 3.408198 2.160298 3.460618 2.802129 4.952145 3.867825 2.485678 3.697817 3.654125 4.617985 3.913532 5.286743 5.719692 6.102227 0.000000 5.427545 7.806876 8.773515 7.708906 2.537174 2.521018 3.277182 1.025124 6.805401 7.437029 5.456055 4.521119 6.717445 7.685833 3.743975 2.060461 3.360971 2.094259 4.635963 6.842965 7.775058 5.761808 5.213171 4.460577 6.699693 7.573853 8.701678 8.680266 8.763625 4.831992 0.000000 3.839739 6.998395 4.815459 0.989164 6.898320 8.989624 5.919194 7.623590 5.792331 4.540079 6.108000 5.171932 3.268650 2.031101 6.196081 6.717275 7.195524 7.933498 7.873764 5.901166 4.822647 6.386631 7.083844 5.262265 3.384365 2.364217 2.498279 6.986284 4.765685 5.793785 8.328790 0.000000 5.988500 7.971581 9.150748 8.579010 6.157335 2.902843 4.484854 4.167236 7.437857 7.690908 6.025040 5.712194 7.390345 7.941734 3.273146 4.918564 2.162222 2.836789 1.104984 8.158152 7.317449 5.396392 6.188524 6.544769 8.072502 7.237012 8.794498 8.833008 9.647288 3.592791 4.869723 8.935179 0.000000 4.886847 7.146003 7.916828 7.254584 6.183152 4.016124 4.069733 4.605545 6.562932 6.506240 5.344379 5.004932 6.186987 6.518117 2.671651 4.940639 2.169948 3.490071 1.103360 7.386848 6.005579 4.612430 5.813458 5.974570 7.011531 5.699386 7.311258 7.894126 8.489509 2.477351 5.509308 7.527148 1.795319 0.000000 5.626047 8.465071 9.090354 7.749830 6.143574 2.925515 4.471629 4.162857 7.687238 7.655206 6.378057 5.687444 7.039835 7.326290 3.259058 4.905182 2.162338 2.844586 1.105112 8.349508 7.328150 5.870320 6.751277 6.460613 7.699606 6.549563 8.258298 9.246209 9.531603 3.555681 4.866907 7.960910 1.768746 1.794824 0.000000 0.6012004 0.1937825 0.1815503 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= 214 214 214 215 215 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 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= 10731 NPrTT= 55062 LenC2= 9446 LenP2D= 30522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.30D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -987.938070859421 -987.613294637868 0.324776221553 -988.236107485614 -0.622812847746 -988.336333451970 -0.100225966356 -988.397538982890 -0.061205530921 -988.405157202193 -0.007618219302 -988.405591538539 -0.000434336346 -988.405680392454 -0.000088853915 -988.405694092868 -0.000013700414 -988.405535702117 0.000158390751 -988.405535366717 0.000000335400 -988.405535981294 -0.000000614577 -988.405536076935 -0.000000095641 -988.405536114910 -0.000000037975 -988.405536116067 -0.000000001157 -988.405536116158 -0.000000000091 -988.405536116199 -0.000000000041 -988.405536116 17 9.853583319232e+02 -5.408623813312e+03 1.887954319328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42968015e+00 -7.71595370e-01 1.23105086e-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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015069542 -0.021600445 0.009753867 -0.011189421 0.015791344 0.021206036 0.028396151 -0.003643095 0.013676903 -0.019339072 -0.006373629 -0.027379278 0.018255487 0.029390813 -0.027108659 -0.056911053 0.000710006 0.000720414 -0.024184628 -0.007690419 0.001040888 0.007602139 0.003602392 -0.002854287 -0.009882636 -0.007233312 0.000444385 -0.019364939 -0.000553670 -0.007270861 0.003460830 0.011222072 0.008686420 0.009438498 0.020377686 -0.007301425 0.013059611 -0.013462347 0.002399452 0.002348653 0.005958235 0.010316728 0.022258868 -0.003956390 0.010572120 -0.003987360 -0.017487351 0.013226336 -0.026641989 0.005977623 -0.005207482 0.040187547 -0.023855935 0.019784612 0.001668671 -0.000486651 0.001084762 0.001162469 -0.001858554 -0.016743163 0.001333155 -0.000748165 0.003771881 -0.000822879 -0.004582240 0.004214730 -0.001644783 0.004216883 -0.003848092 -0.001472499 0.006111122 -0.008440131 0.004531588 0.005358427 -0.010857040 0.001438873 0.005064228 0.015009334 0.011667538 0.009299907 0.004200148 0.018100129 0.000642414 0.002272155 0.006141600 0.005345031 -0.017134698 0.007666583 -0.000702005 -0.003175947 -0.002239231 0.005715190 -0.005299747 0.000895164 -0.016472568 -0.003423509 -0.006508149 0.000967939 0.003391901 0.005949125 -0.001969588 0.001486996 -0.006304496 -0.003074946 -0.001215746 0.056911053 0.013242351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.431351261663 -988.431387921014 -0.000036659351 -988.431386972301 0.000000948713 -988.431388341714 -0.000001369413 -988.431388351960 -0.000000010246 -988.431388375121 -0.000000023160 -988.431388376380 -0.000000001259 -988.431388376566 -0.000000000186 -988.431388376601 -0.000000000035 -988.431388377 9 9.840427528873e+02 -5.352224987844e+03 1.860606799655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.797307 -18.794865 -18.773996 -18.773272 -18.757896 -18.748663 -14.079008 -14.058246 -10.055139 -10.019536 -10.014541 -9.980191 -9.978573 -9.977787 -9.972850 -9.963067 -9.935536 -9.924532 -9.902591 -0.998693 -0.977196 -0.964503 -0.958139 -0.941172 -0.938794 -0.904064 -0.858529 -0.757741 -0.742583 -0.729765 -0.661546 -0.654202 -0.630222 -0.624100 -0.576658 -0.569995 -0.555986 -0.525475 -0.505686 -0.491682 -0.483310 -0.475489 -0.471544 -0.456613 -0.437694 -0.422698 -0.420882 -0.402567 -0.396009 -0.393765 -0.385053 -0.381539 -0.378917 -0.370770 -0.364678 -0.358166 -0.349955 -0.343130 -0.342442 -0.323712 -0.312044 -0.304358 -0.299096 -0.294385 -0.268082 -0.249461 -0.249165 -0.243042 -0.230841 -0.227970 -0.217490 -0.213753 -0.080034 -0.042771 -0.004502 0.022359 0.035973 0.045145 0.052547 0.063066 0.069028 0.076301 0.080780 0.088986 0.091438 0.100635 0.108080 0.116823 0.118704 0.128219 0.130469 0.136096 0.145937 0.151070 0.155973 0.161002 0.166221 0.168569 0.171936 0.184051 0.186540 0.191811 0.203886 0.219564 0.222790 0.225310 0.232063 0.245846 0.254796 0.259404 0.267226 0.279055 0.291206 0.296052 0.299048 0.305124 0.311359 0.323156 0.332833 0.339105 0.346060 0.354759 0.362782 0.369147 0.377711 0.378490 0.381491 0.393643 0.399903 0.418235 0.429205 0.440592 0.449168 0.461474 0.465334 0.484970 0.495476 0.504502 0.509434 0.527035 0.545598 0.552051 0.582770 0.585247 0.609597 0.629959 0.635291 0.640124 0.652780 0.675162 0.699472 0.724148 0.739038 0.750696 0.756492 0.780541 0.785186 0.791603 0.807014 0.820418 0.826764 0.831972 0.844211 0.855685 0.870870 0.879564 0.892347 0.902417 0.904944 0.922671 0.945693 0.953170 0.963813 0.979126 0.983010 1.005136 1.022565 1.031957 1.043701 1.056967 1.068892 1.094726 1.105267 1.110279 1.124464 1.135906 1.154354 1.185290 1.230236 1.249881 1.262185 1.264683 1.318838 1.379940 1.405790 1.442277 1.518041 1.645792 1.656445 1.677461 1.701988 1.750563 1.830825 22.312671 22.387589 22.417657 22.510255 22.530233 22.537708 22.584715 22.611323 22.626463 22.651137 22.716155 31.454799 31.476947 41.461651 41.469479 41.526607 41.533486 41.553893 41.563435 29.118277 29.116587 29.118007 29.119011 29.117588 29.117416 22.044345 22.043537 15.958607 15.956706 15.959652 15.957766 15.958121 15.958834 15.954711 15.958568 15.954350 15.955047 15.956326 2.206609 2.350386 2.489350 2.557138 2.582203 2.579388 2.281709 2.204690 1.662345 1.734390 1.727872 1.652516 1.706510 1.704686 1.609482 1.794122 1.698487 1.364261 1.487893 1.595176 1.489290 1.528861 1.555568 1.472385 1.451200 1.330019 1.547361 1.424602 1.489153 1.596989 1.398521 2.197904 1.705698 1.226862 1.810401 1.649839 1.702174 1.524425 1.432211 1.494939 1.813258 1.633418 2.195382 2.191548 2.122598 2.159117 2.170567 2.340667 2.260802 2.250957 2.301335 2.425457 1.815200 1.879719 2.228520 1.827475 1.472898 1.834464 2.085347 2.040832 1.624526 1.618252 1.390810 1.692411 1.621625 1.628918 1.550709 1.735253 1.534774 1.688243 1.504204 2.056860 1.778055 1.563581 1.426271 1.652390 1.546489 1.934816 1.517914 1.212337 2.072684 1.622972 1.696449 1.640694 1.636156 1.764885 1.914712 1.785335 1.929444 1.456751 1.505559 1.674055 1.593377 1.834117 1.583340 1.933441 2.218831 1.713926 1.999694 1.589020 2.041217 1.759632 2.569142 2.129496 1.808129 1.941384 1.516137 2.245537 1.953754 1.953517 2.261329 1.832956 2.073739 2.072094 2.252205 2.998700 2.260903 2.716749 2.287339 2.339904 2.008241 2.424056 2.610204 2.264479 2.143540 2.154235 2.394619 2.344648 2.391812 2.325832 2.381581 2.632620 2.500971 2.688990 2.665445 2.522368 2.626278 2.801508 2.773109 2.942426 2.773397 2.786349 2.921353 2.825727 2.926728 2.829570 2.675322 2.762071 3.023406 2.967585 2.952590 2.790762 2.841520 2.953667 2.678485 2.908889 2.852752 2.868534 2.918865 2.722985 2.815269 2.550677 2.741161 2.720862 2.807078 2.765931 2.902082 2.735226 2.810342 2.938013 2.740988 3.073773 3.034481 3.147373 3.703765 3.404526 3.513985 3.627843 4.588549 4.917130 4.890906 5.172276 5.109218 5.171178 57.402851 57.403261 57.413928 57.413474 57.401713 57.394052 57.392366 57.397510 57.376339 57.386659 57.397170 80.075333 80.074866 105.852982 105.851202 105.844184 105.844857 105.843259 105.842214 9.840427528873D+02 PT4316.900S 2017-07-24T18:49:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.263125 -0.411090 -0.419635 -0.415481 -0.244730 -0.221707 -0.185696 -0.384237 -0.165455 -0.197578 -0.450255 0.003402 -0.013459 -0.408569 -0.238458 0.187605 0.213288 0.075154 -0.767749 0.215894 0.289529 0.241105 0.261834 0.269483 0.210199 0.203861 0.221697 0.356446 0.332799 0.287237 0.358570 0.352156 0.245814 0.212335 0.248814 0.00000 -18.74866 -14.07901 -14.05825 -10.05514 -10.01954 -10.01454 -9.98019 -9.97857 -9.97779 -9.97285 -9.96307 -9.93554 -9.92453 -9.90259 -0.99869 -0.97720 -0.96450 -0.95814 -0.94117 -0.93879 -0.90406 -0.85853 -0.75774 -0.74258 -0.72977 -0.66155 -0.65420 -0.63022 -0.62410 -0.57666 -0.56999 -0.55599 -0.52547 -0.50569 -0.49168 -0.48331 -0.47549 -0.47154 -0.45661 -0.43769 -0.42270 -0.42088 -0.40257 -0.39601 -0.39377 -0.38505 -0.38154 -0.37892 -0.37077 -0.36468 -0.35817 -0.34996 -0.34313 -0.34244 -0.32371 -0.31204 -0.30436 -0.29910 -0.29439 -0.26808 -0.24946 -0.24916 -0.24304 -0.23084 -0.22797 -0.21749 -0.21375 -0.08003 -0.04277 -0.00450 0.02236 0.03597 0.04514 0.05255 0.06307 0.06903 0.07630 0.08078 0.08899 0.09144 0.10064 0.10808 0.11682 0.11870 0.12822 0.13047 0.13610 0.14594 0.15107 0.15597 0.16100 0.16622 0.16857 0.17194 0.18405 0.18654 0.19181 0.20389 0.21956 0.22279 0.22531 0.23206 0.24585 0.25480 0.25940 0.26723 0.27906 0.29121 0.29605 0.29905 0.30512 0.31136 0.32316 0.33283 0.33910 0.34606 0.35476 0.36278 0.36915 0.37771 0.37849 0.38149 0.39364 0.39990 0.41823 0.42920 0.44059 0.44917 0.46147 0.46533 0.48497 0.49548 0.50450 0.50943 0.52703 0.54560 0.55205 0.58277 0.58525 0.60960 0.62996 0.63529 0.64012 0.65278 0.67516 0.69947 0.72415 0.73904 0.75070 0.75649 0.78054 0.78519 0.79160 0.80701 0.82042 0.82676 0.83197 0.84421 0.85569 0.87087 0.87956 0.89235 0.90242 0.90494 0.92267 0.94569 0.95317 0.96381 0.97913 0.98301 1.00514 1.02257 1.03196 1.04370 1.05697 1.06889 1.09473 1.10527 1.11028 1.12446 1.13591 1.15435 1.18529 1.23024 1.24988 1.26218 1.26468 1.31884 1.37994 1.40579 1.44228 1.51804 1.64579 1.65645 1.67746 1.70199 1.75056 1.83082 22.31267 22.38759 22.41766 22.51025 22.53023 22.53771 22.58471 22.61132 22.62646 22.65114 22.71616 31.45480 31.47695 41.46165 41.46948 41.52661 41.53349 41.55389 41.56343 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13242 0.85927 0.94533 0.94094 0.99323 1.06264 1.34679 0.22907 0.30449 0.46470 1.13235 0.85944 0.94596 0.92097 1.03811 1.25263 1.14734 0.25534 0.47630 0.40252 1.13237 0.85943 0.94650 0.92502 1.02273 1.32025 1.08716 0.32758 0.51783 0.29708 1.13236 0.85949 0.94594 0.91572 1.35586 1.03719 1.04142 0.53069 0.27618 0.35644 1.13252 0.85919 0.97284 0.85877 1.26240 1.05689 1.06241 0.41837 0.34597 0.29740 1.13253 0.85916 0.97534 0.85651 1.03418 1.11339 1.22444 0.21412 0.40160 0.43159 1.15915 0.83106 0.82323 0.71082 0.96730 1.10390 1.03038 0.10692 0.31018 0.15273 1.15920 0.83104 0.83205 0.72951 0.97337 1.09796 1.04425 0.11532 0.36119 0.25919 1.17443 0.81404 0.73849 0.54416 0.87883 0.84587 0.82538 0.11904 0.08138 0.07140 1.17445 0.81401 0.74243 0.54858 0.70076 0.90785 0.94100 0.02788 0.11520 0.24070 1.17425 0.81415 0.72740 0.61351 0.86579 0.92160 0.89816 0.09115 0.19399 0.13021 1.17444 0.81403 0.74756 0.57283 0.75775 0.77687 0.99502 -0.01812 0.01794 0.16678 1.17444 0.81395 0.74614 0.54188 0.70260 0.91797 0.93317 0.00563 0.03332 0.11093 1.17438 0.81418 0.74224 0.64677 0.97002 0.87469 0.75177 0.22389 0.13332 0.05916 1.17439 0.81406 0.76399 0.46648 0.97003 0.79780 0.82377 0.06233 0.17759 0.16990 1.17444 0.81438 0.79255 0.12515 0.85072 0.81928 0.83809 0.14469 0.12484 0.10596 1.17431 0.81405 0.74818 0.41265 0.89532 0.84410 0.87226 -0.11142 0.12589 -0.00427 1.17454 0.81397 0.79094 0.25683 0.88127 0.78145 0.82791 0.08409 0.15352 0.13980 1.17418 0.81435 0.72387 0.73289 0.93448 0.91144 0.88777 0.20143 0.20574 0.17758 0.51422 0.29228 0.51342 0.22159 0.50954 0.25223 0.50821 0.24107 0.50821 0.21814 0.50902 0.27515 0.51057 0.27640 0.51138 0.26396 0.48078 0.16247 0.48583 0.17609 0.51182 0.21087 0.48136 0.15814 0.48862 0.15909 0.50555 0.24643 0.51043 0.27848 0.50548 0.24649 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 O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278873 -0.430955 -0.435967 -0.451299 -0.266751 -0.242858 -0.195666 -0.403098 -0.093020 -0.212865 -0.430214 -0.005099 0.019969 -0.390429 -0.220326 0.209898 0.228929 0.095691 -0.763720 0.193498 0.264991 0.238229 0.250716 0.273653 0.215823 0.213026 0.224655 0.356748 0.338080 0.277307 0.360496 0.352289 0.248018 0.211093 0.248035 0.00000 2.00228210e+00 -8.67700811e-01 5.63460459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0893 -2.2055 1.4322 5.7285 -124.1303 -106.4066 -118.1081 -4.3862 -6.9648 -3.7761 -7.9153 9.8084 -1.8931 -4.3862 -6.9648 -3.7761 144.2178 -53.4562 26.2920 19.7483 22.3761 -38.5416 -25.1405 -13.0615 -9.4877 -4.4275 -6416.3940 -1111.3056 -1038.2940 -43.7958 14.3615 -196.9961 25.7915 61.3951 -48.5259 -991.9418 -1031.2594 -400.3216 -50.6227 -54.7694 7.9763 0 -988.4313884 8.891E-9 2.74E-5 -5.8848526,7.2923226,-1.40747,-3.2610529,-5.1781293,-2.8074048 C01 [X(C11H16N2O6)] 2.0022821 -0.8677008 0.5634605 @ -0.000015681 0.000018109 0.000005689 -0.000022409 -0.000002523 -0.000029523 -0.000075754 -0.000038173 0.000022271 -0.000007293 0.000011770 -0.000050751 -0.000007135 -0.000008638 0.000027748 0.000008157 0.000009392 0.000002561 0.000017039 0.000018961 -0.000031922 -0.000047851 -0.000040017 0.000068436 -0.000034424 0.000061953 0.000061684 0.000114129 -0.000035848 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AuxInfo=1/0/N:19,11,15,14,17,9,13,12,10,18,16,8,7,4,2,3,6,5,1/CRV:3.3,5.3,10.3,11.3,17.1,18.1/rA:35OOOOO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s9;s1s7s11;s1s10;s4s13;s7;s5s7s8;s15;s6s8s17;s17;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s15;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000101247 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1274999999998 0 1 AuxInfo=1/0/N:19,11,15,14,17,9,13,12,10,18,16,8,7,4,2,3,6,5,1/CRV:3.3,5.3,10.3,11.3,17.1,18.1/rA:35OOOOO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s9;s1s7s11;s1s10;s4s13;s7;s5s7s8;s15;s6s8s17;s17;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s15;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27111.inp" -scrdir="/scratch/" chk=000101247-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 000101247 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000359 0.000067 0.036012 0.006961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.485718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1519.1441009955 222 520 222 72 72 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 0 256.1274999999998 AuxInfo=1/0/N:19,11,15,14,17,9,13,12,10,18,16,8,7,4,2,3,6,5,1/CRV:3.3,5.3,10.3,11.3,17.1,18.1/rA:35OOOOO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s9;s1s7s11;s1s10;s4s13;s7;s5s7s8;s15;s6s8s17;s17;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s15;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.210280 0.000000 3.790948 2.924875 0.000000 3.091531 6.169159 4.097808 0.000000 3.937940 5.962549 6.711891 6.094462 0.000000 6.153437 8.688987 9.723422 8.549380 4.675722 0.000000 2.353537 4.925857 5.679539 5.208187 2.360575 4.113912 0.000000 4.558468 7.036331 7.978420 7.007271 2.343304 2.333988 2.355202 0.000000 2.904293 1.460840 2.469529 4.909140 4.825532 7.840129 3.838390 6.036498 0.000000 2.467329 2.472120 1.478246 3.751773 5.548758 8.267639 4.263878 6.596020 1.542063 0.000000 2.478869 2.421110 3.835520 5.256446 3.792221 6.361591 2.511077 4.644981 1.535519 2.540565 0.000000 1.477186 3.782331 4.272293 4.334104 2.806139 5.583691 1.469970 3.707925 2.512201 2.917146 1.542186 0.000000 1.480293 3.834356 2.512176 2.402497 4.879113 7.619136 3.697978 5.911335 2.543416 1.548195 2.952119 2.450194 0.000000 2.421888 5.034329 3.060060 1.469497 6.076084 8.333589 4.764187 6.861357 3.919769 2.570275 4.351746 3.762607 1.524852 0.000000 2.815784 5.423182 6.206576 5.642798 3.628802 3.634759 1.399040 2.718854 4.523658 4.732540 3.171496 2.487424 4.255643 5.041052 0.000000 3.497669 5.883914 6.713916 5.992650 1.262332 3.658308 1.418412 1.399510 4.788767 5.388614 3.509518 2.472069 4.723350 5.817593 2.465062 0.000000 4.112041 6.681408 7.575904 6.736902 4.171668 2.436408 2.441887 2.436012 5.856934 6.101639 4.440528 3.771787 5.577653 6.248848 1.374241 2.909349 0.000000 4.920854 7.485961 8.463791 7.432459 3.687053 1.264980 2.851719 1.427978 6.592419 7.011687 5.131240 4.321501 6.379800 7.158336 2.447518 2.543649 1.471527 0.000000 5.112853 7.543748 8.415876 7.555597 5.679700 2.931824 3.839666 3.819444 6.868610 6.960884 5.519061 5.023920 6.522852 6.972230 2.539364 4.417414 1.508340 2.553593 0.000000 3.325880 2.124466 2.678060 4.950415 4.594519 8.205522 4.169108 6.194617 1.117926 2.159307 2.177593 2.786900 2.802629 4.231781 5.115352 4.850033 6.424353 6.962707 7.578724 0.000000 2.774635 2.659603 2.045469 4.190587 6.155252 8.276281 4.506647 6.857637 2.175236 1.104227 2.850345 3.375609 2.196371 2.795495 4.649158 5.787090 5.965481 7.054772 6.608774 3.075975 0.000000 2.763555 2.610689 4.175908 5.637792 4.513548 6.222258 2.754843 4.858685 2.163377 2.829906 1.105736 2.189579 3.380345 4.556962 2.895028 3.952854 4.103587 5.036827 4.939009 3.086390 2.694500 0.000000 3.434817 2.697559 4.634848 6.198100 3.560743 6.307659 2.807409 4.525550 2.173747 3.494795 1.104188 2.184254 3.937794 5.392422 3.598084 3.438403 4.688071 5.142132 5.843457 2.483203 3.859734 1.788681 0.000000 2.132910 4.157426 4.460034 4.353200 2.263229 5.977669 2.073366 3.840098 2.810472 3.330197 2.195391 1.108019 2.718232 4.078287 3.357322 2.456184 4.506918 4.757382 5.873489 2.624848 4.051961 3.110842 2.509270 0.000000 2.126675 4.183044 2.767197 2.402328 4.602458 7.937727 3.990208 6.017018 2.812500 2.188532 3.334629 2.689849 1.115519 2.151098 4.831643 4.732472 6.119074 6.705983 7.217834 2.609457 3.109889 4.036626 4.125905 2.479883 0.000000 2.446923 5.370740 3.768555 2.146756 6.287352 7.885022 4.642418 6.685523 4.344037 3.040796 4.501493 3.902510 2.152598 1.109126 4.608766 5.808643 5.716703 6.762674 6.243485 4.866421 2.892981 4.461589 5.584613 4.454354 3.019900 0.000000 3.338317 5.015559 2.578088 2.132091 6.981659 9.353126 5.687115 7.868098 4.121272 2.619172 4.867359 4.563550 2.160272 1.109035 5.951611 6.777632 7.195294 8.163335 7.856976 4.432426 2.760258 5.036068 5.902341 4.861714 2.688698 1.811819 0.000000 4.693985 0.993755 2.448959 6.191765 6.728876 9.592179 5.734775 7.909117 1.997043 2.533155 3.273252 4.484644 4.016881 5.046734 6.233710 6.711213 7.528689 8.372568 8.356824 2.446231 2.734059 3.471783 3.633965 4.783076 4.318356 5.482033 4.814755 0.000000 4.008003 3.378139 0.993364 3.980141 6.540011 9.943823 5.845893 8.047548 2.741487 2.033077 4.125873 4.388733 2.643546 3.265662 6.559295 6.718937 7.929168 8.680524 8.893045 2.530164 2.880187 4.683920 4.818985 4.326108 2.476435 4.170152 2.858464 2.924602 0.000000 2.523532 4.986306 5.616523 5.292692 4.462412 4.575303 2.104031 3.807218 4.183371 4.158843 3.024797 2.609728 3.832116 4.471299 1.092237 3.408198 2.160298 3.460618 2.802129 4.952145 3.867825 2.485679 3.697817 3.654125 4.617985 3.913532 5.286743 5.719692 6.102227 0.000000 5.427545 7.806875 8.773515 7.708906 2.537174 2.521018 3.277182 1.025125 6.805401 7.437028 5.456054 4.521119 6.717445 7.685833 3.743975 2.060460 3.360972 2.094260 4.635964 6.842964 7.775058 5.761808 5.213171 4.460576 6.699693 7.573853 8.701678 8.680266 8.763625 4.831993 0.000000 3.839739 6.998395 4.815459 0.989164 6.898319 8.989624 5.919194 7.623590 5.792331 4.540079 6.108000 5.171932 3.268650 2.031102 6.196082 6.717275 7.195524 7.933497 7.873764 5.901166 4.822647 6.386631 7.083845 5.262265 3.384365 2.364217 2.498279 6.986285 4.765685 5.793785 8.328790 0.000000 5.988501 7.971581 9.150748 8.579011 6.157335 2.902842 4.484855 4.167236 7.437858 7.690908 6.025040 5.712195 7.390345 7.941735 3.273146 4.918564 2.162222 2.836790 1.104985 8.158153 7.317450 5.396393 6.188525 6.544769 8.072502 7.237013 8.794499 8.833008 9.647288 3.592791 4.869723 8.935180 0.000000 4.886848 7.146003 7.916829 7.254584 6.183152 4.016123 4.069733 4.605545 6.562932 6.506240 5.344379 5.004933 6.186987 6.518117 2.671651 4.940639 2.169948 3.490071 1.103360 7.386848 6.005579 4.612431 5.813458 5.974570 7.011531 5.699387 7.311259 7.894127 8.489509 2.477351 5.509309 7.527148 1.795320 0.000000 5.626047 8.465071 9.090354 7.749831 6.143574 2.925515 4.471629 4.162857 7.687238 7.655206 6.378057 5.687444 7.039835 7.326291 3.259058 4.905182 2.162337 2.844586 1.105112 8.349508 7.328151 5.870321 6.751277 6.460613 7.699606 6.549563 8.258298 9.246209 9.531603 3.555681 4.866908 7.960910 1.768747 1.794825 0.000000 C11H16N2O6 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 0 256.1274999999998 AuxInfo=1/0/N:19,11,15,14,17,9,13,12,10,18,16,8,7,4,2,3,6,5,1/CRV:3.3,5.3,10.3,11.3,17.1,18.1/rA:35OOOOO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s9;s1s7s11;s1s10;s4s13;s7;s5s7s8;s15;s6s8s17;s17;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s15;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6012004 0.1937825 0.1815503 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= 10731 NPrTT= 55062 LenC2= 9446 LenP2D= 30522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.30D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -987.976597737324 -987.523386560574 0.453211176750 -988.257528541514 -0.734141980940 -988.375855039689 -0.118326498175 -988.423017790713 -0.047162751024 -988.430596498233 -0.007578707520 -988.431345516248 -0.000749018016 -988.431435368341 -0.000089852093 -988.431452716473 -0.000017348132 -988.431355750257 0.000096966216 -988.431351586560 0.000004163698 -988.431356355320 -0.000004768761 -988.431356381717 -0.000000026396 -988.431356454071 -0.000000072354 -988.431356459763 -0.000000005693 -988.431356459906 -0.000000000143 -988.431356459957 -0.000000000051 -988.431356459953 0.000000000004 -988.431356460 18 9.840428686578e+02 -5.352225241314e+03 1.860606915200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922925. 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= 24753 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= 1.08D-14 1.00D-09 XBig12= 3.71D+02 1.37D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.29D+02 2.83D+00. 105 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 5.45D-01 6.06D-02. 105 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 3.79D-04 1.90D-03. 78 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 7.17D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 5.57D-12 2.16D-07. 1 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.31D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.553 -6.641 121.044 8.940 -10.166 139.122 363.281 -23.268 185.263 29.302 -29.061 262.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2508S 2017-07-24T18:59:45.000+02:00 -18.79730 -18.79486 -18.77399 -18.77328 -18.75790 -18.74867 -14.07901 -14.05825 -10.05514 -10.01954 -10.01454 -9.98018 -9.97857 -9.97779 -9.97286 -9.96306 -9.93554 -9.92453 -9.90259 -0.99869 -0.97719 -0.96450 -0.95814 -0.94117 -0.93879 -0.90407 -0.85853 -0.75774 -0.74258 -0.72976 -0.66155 -0.65420 -0.63022 -0.62410 -0.57666 -0.56999 -0.55598 -0.52547 -0.50569 -0.49168 -0.48331 -0.47549 -0.47155 -0.45661 -0.43770 -0.42270 -0.42088 -0.40257 -0.39601 -0.39376 -0.38505 -0.38153 -0.37892 -0.37077 -0.36468 -0.35817 -0.34996 -0.34313 -0.34244 -0.32371 -0.31205 -0.30435 -0.29909 -0.29438 -0.26808 -0.24947 -0.24917 -0.24304 -0.23084 -0.22797 -0.21749 -0.21376 -0.08003 -0.04278 -0.00450 0.02236 0.03598 0.04514 0.05255 0.06306 0.06903 0.07631 0.08078 0.08899 0.09143 0.10064 0.10809 0.11683 0.11871 0.12822 0.13047 0.13609 0.14594 0.15107 0.15597 0.16100 0.16623 0.16857 0.17192 0.18405 0.18654 0.19181 0.20388 0.21958 0.22278 0.22530 0.23204 0.24582 0.25480 0.25943 0.26717 0.27905 0.29117 0.29603 0.29905 0.30511 0.31139 0.32316 0.33283 0.33910 0.34608 0.35476 0.36278 0.36917 0.37771 0.37854 0.38150 0.39365 0.39990 0.41824 0.42918 0.44058 0.44918 0.46147 0.46534 0.48499 0.49548 0.50451 0.50944 0.52703 0.54561 0.55206 0.58278 0.58528 0.60962 0.62996 0.63529 0.64013 0.65280 0.67517 0.69948 0.72415 0.73904 0.75069 0.75649 0.78054 0.78519 0.79160 0.80706 0.82042 0.82676 0.83198 0.84422 0.85570 0.87087 0.87957 0.89236 0.90242 0.90495 0.92267 0.94569 0.95317 0.96382 0.97913 0.98302 1.00513 1.02256 1.03195 1.04369 1.05696 1.06889 1.09473 1.10528 1.11028 1.12448 1.13592 1.15435 1.18529 1.23025 1.24986 1.26218 1.26468 1.31886 1.37991 1.40581 1.44228 1.51804 1.64580 1.65644 1.67746 1.70200 1.75057 1.83084 22.31267 22.38759 22.41766 22.51026 22.53024 22.53771 22.58472 22.61131 22.62647 22.65114 22.71615 31.45479 31.47694 41.46165 41.46948 41.52661 41.53349 41.55389 41.56344 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 O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278887 -0.430981 -0.435979 -0.451302 -0.266761 -0.242882 -0.195651 -0.402970 -0.092882 -0.213040 -0.430264 -0.005132 0.020168 -0.390396 -0.220380 0.209754 0.229098 0.095671 -0.763759 0.193488 0.265035 0.238237 0.250712 0.273671 0.215759 0.213024 0.224641 0.356741 0.338067 0.277279 0.360500 0.352294 0.248007 0.211097 0.248026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O N N C C C C C C C C C C C -0.278887 -0.074240 -0.097912 -0.099008 -0.266761 -0.242882 -0.195651 -0.042470 0.100605 0.051995 0.058685 0.268539 0.235927 0.047269 0.056899 0.209754 0.229098 0.095671 -0.056629 0.00000 1.98504113e+00 6.60098173e-01 -8.38400885e-01 2.04552973e+02 -6.64081441e+00 1.21043866e+02 8.94013615e+00 -1.01657913e+01 1.39122354e+02 -5.5642 -0.0008 -0.0008 -0.0006 2.5161 7.7565 23.6507 37.5935 50.9617 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 23.3359 37.5634 50.9543 60.9218 89.2355 92.7220 106.3165 144.0800 166.5701 178.0886 190.7078 218.7900 227.6126 236.0003 256.0368 278.6292 293.4580 331.2462 343.2194 358.1552 379.1388 394.1661 419.1859 440.7171 462.3598 472.9130 510.7211 523.6151 529.8276 569.5416 595.7325 636.5124 700.5070 717.3305 722.6662 758.6975 780.7329 819.7153 864.2295 881.7834 892.9988 929.1930 965.6027 986.2607 997.8188 1013.0675 1044.1155 1045.1554 1048.6953 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