Gaussian 09 GINC-KIMIK2023 CBGUSER 000133913 EM64L-G09RevD.01 7-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 283.17876099999984 0 1 AuxInfo=1/0/N:18,19,10,11,15,16,17,14,8,13,12,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(16,17)/CRV:8.3,10.3,11.3,12.3,13.2,14.2,15.1,18.4/rA:40SP4OOO1N2N2CC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6s7s8;s8;s8;s1s6;s7;s12s13;s13;s3;s4;s16;s17;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-731.inp" -scrdir="/scratch/" chk=000133913.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 000133913 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 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 4 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 12 3 4 5 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 2.1057 1.7816 1.6265 1.6262 1.5074 1.4171 1.4173 1.3467 1.3494 1.3467 1.3492 1.491 1.5406 1.5405 1.0979 1.0957 1.0951 1.0956 1.0958 1.0951 1.0956 1.3805 1.3798 1.4916 1.0837 1.095 1.0947 1.0947 1.5139 1.0943 1.0938 1.5138 1.0933 1.0938 1.0936 1.095 1.095 1.0935 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 1 1 1 3 3 4 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 1 1 6 7 7 14 12 12 13 13 13 13 28 28 29 3 3 3 18 18 31 4 4 4 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 2 2 2 2 2 3 4 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 3 4 5 4 5 5 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 96.9396 109.6222 110.3217 110.4607 102.6071 112.2736 111.3093 118.7913 120.0552 114.9911 114.9593 112.4823 112.495 108.159 109.8049 106.7367 106.823 126.9418 116.5346 116.5236 111.4915 110.7122 110.6994 108.0349 107.7515 108.0153 110.6704 110.7108 111.5012 108.0075 107.767 108.0487 116.6763 119.6344 123.6893 123.7477 116.6826 119.5697 115.6708 122.6307 121.6984 111.0603 110.3634 110.3617 107.9417 107.9515 109.0826 109.0069 109.1256 109.9768 110.0867 109.9702 108.6616 109.0104 109.8689 109.8078 109.5541 110.0125 108.5767 110.9396 110.5791 110.6315 108.8293 108.8386 106.9103 110.9432 110.5494 110.7216 108.8111 108.8402 106.86 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 1 1 6 6 7 7 15 15 7 7 7 14 14 14 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 12 12 3 3 3 4 4 4 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 4 5 6 14 16 16 16 17 17 17 18 31 32 19 33 34 7 8 1 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 175.7667 63.4865 -60.0036 -60.1018 119.9989 -176.827 -59.5978 60.007 57.0017 -59.728 179.9978 179.9961 -59.7442 59.361 179.9995 -59.9398 59.4141 -0.0242 179.9916 -179.8889 0.0059 0.0187 -179.997 0.0055 179.9093 -117.7027 62.3114 117.6679 -62.3181 -0.0743 179.9398 -63.9436 175.7516 55.9942 62.1524 -58.1524 -177.9098 177.5889 57.2841 -62.4733 -56.0541 -175.782 63.8902 177.857 58.1291 -62.1986 62.4753 -57.2526 -177.5803 179.9065 -0.0956 0.0146 -179.9874 -0.0208 179.9813 -179.9219 0.0801 0.2118 119.8836 -119.4711 -179.8802 -60.2084 60.4369 179.6915 -59.458 58.7942 60.0256 -179.1239 -60.8717 -59.6693 61.1811 179.4334 179.637 -59.553 58.6747 59.3822 -179.8079 -61.5801 -59.9033 60.9067 179.1344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66163 LenC2= 11762 LenP2D= 35433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.30D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00047 0.00174 0.00227 0.00245 0.00270 0.00344 0.00436 0.00592 0.00690 0.01487 0.01908 0.02173 0.02306 0.02355 0.02519 0.02964 0.03140 0.03709 0.04017 0.04614 0.05211 0.05403 0.05467 0.05513 0.05579 0.05633 0.05652 0.05689 0.05722 0.05751 0.05805 0.05824 0.05942 0.06026 0.06190 0.06437 0.10070 0.10900 0.11342 0.12303 0.12760 0.13413 0.13803 0.14857 0.15651 0.15755 0.15802 0.15913 0.15960 0.16001 0.16009 0.16018 0.16021 0.16050 0.16065 0.16074 0.16145 0.16158 0.16287 0.16570 0.16670 0.17803 0.18938 0.20252 0.21967 0.22379 0.22592 0.23975 0.24093 0.24980 0.25365 0.25642 0.26262 0.26641 0.28834 0.28914 0.30957 0.31386 0.32573 0.33162 0.33669 0.33893 0.33991 0.34160 0.34174 0.34179 0.34209 0.34226 0.34230 0.34247 0.34253 0.34270 0.34273 0.34315 0.34318 0.34369 0.34411 0.34435 0.34440 0.34667 0.35528 0.36709 0.37298 0.41954 0.43816 0.44932 0.46590 0.47290 0.51504 0.53443 0.54467 0.59172 0.73232 RFO step: Lambda=-5.32307593D-08. 1 2 3 0.00236146 0.00000202 0.00000000 0.00000109 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 4.46099 3.43522 3.30284 3.26443 2.99439 2.82502 2.81788 2.58732 2.57167 2.58244 2.59408 2.86947 2.92952 2.93306 2.08777 2.08651 2.08837 2.08908 2.08731 2.08837 2.08715 2.67130 2.67925 2.85241 2.06407 2.08744 2.08765 2.08284 2.88306 2.08875 2.09181 2.88413 2.09099 2.09063 2.08997 2.08496 2.08454 2.08994 2.08429 2.08436 1.65303 1.56040 1.92212 2.14582 1.79667 1.99451 1.97579 2.06334 2.08978 2.05433 2.05836 1.93181 1.91788 1.85637 1.93978 1.91331 1.90263 2.16587 2.05011 2.06715 1.92487 1.91912 1.94466 1.89675 1.89132 1.88597 1.94019 1.91855 1.92422 1.88676 1.89668 1.89645 2.03186 2.11850 2.13280 2.11810 2.03544 2.12962 2.03687 2.12944 2.11684 1.92088 1.91908 1.95416 1.86218 1.90327 1.90185 1.84658 1.90234 1.90745 1.95707 1.95183 1.89722 1.84672 1.89716 1.90563 1.94867 1.95822 1.90548 1.91597 1.93461 1.92992 1.89397 1.89437 1.89411 1.91436 1.93520 1.92939 1.89482 1.89554 1.89370 3.09472 1.28698 -1.11333 -0.14494 2.98972 2.58039 -1.77363 0.37611 0.64910 -0.99463 3.12638 -3.08928 -0.98155 1.08965 3.05899 -1.12904 0.94804 0.00910 -3.12117 3.12752 -0.00708 -0.00464 3.12553 -0.00193 -3.13584 -2.13021 1.02205 2.00395 -1.12698 -0.05304 3.09921 -1.04879 -3.14021 1.05237 1.08751 -1.00391 -3.09452 -3.09119 1.10058 -0.99003 -1.04707 -3.13544 1.05746 3.09178 1.00341 -1.08688 0.98100 -1.10737 3.08553 -3.13318 -0.00127 0.00108 3.13300 0.00357 -3.12842 3.13707 0.00508 -1.01888 1.02759 -3.13876 2.13045 -2.10627 0.01057 3.13612 -1.05495 1.04646 1.06433 -3.12674 -1.02532 -1.07196 1.02015 3.12157 3.12497 -1.06570 1.03523 1.06387 -3.12681 -1.02587 -1.08173 1.01078 3.11171 -0.00002 -0.00002 -0.00003 0.00002 0.00006 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 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 -0.00007 -0.00004 0.00000 0.00003 0.00003 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0.00034 0.00021 0.00013 0.00015 0.00030 0.00023 0.00024 4.46107 3.43524 3.30282 3.26456 2.99444 2.82510 2.81790 2.58733 2.57164 2.58243 2.59411 2.86944 2.92963 2.93296 2.08776 2.08651 2.08837 2.08908 2.08732 2.08837 2.08714 2.67127 2.67924 2.85239 2.06408 2.08749 2.08758 2.08287 2.88304 2.08875 2.09183 2.88409 2.09101 2.09063 2.08998 2.08496 2.08453 2.08994 2.08430 2.08436 1.65260 1.56006 1.92275 2.14566 1.79668 1.99436 1.97574 2.06326 2.08971 2.05438 2.05837 1.93161 1.91809 1.85638 1.93978 1.91322 1.90272 2.16581 2.05015 2.06717 1.92484 1.91914 1.94465 1.89673 1.89135 1.88597 1.94019 1.91855 1.92424 1.88675 1.89664 1.89648 2.03169 2.11867 2.13280 2.11811 2.03544 2.12961 2.03686 2.12943 2.11685 1.92077 1.91911 1.95421 1.86233 1.90313 1.90187 1.84664 1.90236 1.90736 1.95714 1.95173 1.89726 1.84681 1.89726 1.90552 1.94873 1.95819 1.90540 1.91595 1.93455 1.92999 1.89393 1.89440 1.89413 1.91437 1.93517 1.92947 1.89477 1.89554 1.89369 3.09485 1.28719 -1.11369 -0.14606 2.98866 2.58196 -1.77151 0.37810 0.64727 -0.99625 3.12498 -3.08779 -0.97993 1.09127 3.06046 -1.12741 0.94957 0.00925 -3.12135 3.12750 -0.00716 -0.00474 3.12576 -0.00196 -3.13591 -2.12822 1.02373 2.00593 -1.12531 -0.05128 3.10067 -1.04932 -3.14073 1.05184 1.08710 -1.00431 -3.09492 -3.09155 1.10022 -0.99039 -1.04728 -3.13564 1.05721 3.09168 1.00333 -1.08701 0.98096 -1.10739 3.08546 -3.13328 -0.00154 0.00104 3.13278 0.00367 -3.12814 3.13720 0.00539 -1.01992 1.02668 -3.13960 2.12937 -2.10722 0.00970 3.13680 -1.05436 1.04708 1.06493 -3.12624 -1.02479 -1.07141 1.02061 3.12206 3.12537 -1.06538 1.03557 1.06408 -3.12667 -1.02572 -1.08142 1.01101 3.11196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.007901 0.002362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.448741e-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 R37 R38 R39 R40 1 1 2 2 2 3 4 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 12 3 4 5 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 2.3607 1.8178 1.7478 1.7275 1.5846 1.4949 1.4912 1.3692 1.3609 1.3666 1.3727 1.5185 1.5502 1.5521 1.1048 1.1041 1.1051 1.1055 1.1046 1.1051 1.1045 1.4136 1.4178 1.5094 1.0923 1.1046 1.1047 1.1022 1.5257 1.1053 1.1069 1.5262 1.1065 1.1063 1.106 1.1033 1.1031 1.1059 1.103 1.103 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 1 1 1 3 3 4 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 1 1 6 7 7 14 12 12 13 13 13 13 28 28 29 3 3 3 18 18 31 4 4 4 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 2 2 2 2 2 3 4 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 3 4 5 4 5 5 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 94.7114 89.4045 110.1296 122.9464 102.9418 114.2768 113.2042 118.2206 119.7353 117.7043 117.9355 110.6846 109.8866 106.3622 111.1415 109.6247 109.0128 124.0953 117.4628 118.4389 110.2866 109.9574 111.4206 108.6755 108.3649 108.058 111.1647 109.9247 110.2497 108.1036 108.6717 108.6587 116.4169 121.3813 122.2006 121.3583 116.6222 122.018 116.7041 122.0077 121.2858 110.0581 109.9552 111.9651 106.6951 109.0492 108.9681 105.8014 108.9963 109.2891 112.1318 111.8314 108.7027 105.8095 108.6994 109.1846 111.6506 112.1979 109.176 109.7769 110.8448 110.5763 108.5163 108.5392 108.5246 109.6846 110.8785 110.5456 108.5653 108.6063 108.501 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 1 1 6 6 7 7 15 15 7 7 7 14 14 14 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 12 12 3 3 3 4 4 4 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 4 5 6 14 16 16 16 17 17 17 18 31 32 19 33 34 7 8 1 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 177.3146 73.7387 -63.7891 -8.3046 171.2986 147.8454 -101.6218 21.5494 37.1905 -56.9884 179.1284 -177.0029 -56.2385 62.4324 175.2674 -64.6891 54.3189 0.5216 -178.83 179.1937 -0.4059 -0.2661 179.0796 -0.1104 -179.6703 -122.0518 58.5589 114.8179 -64.5714 -3.039 177.5717 -60.091 -179.9207 60.2965 62.3098 -57.52 -177.3028 -177.1119 63.0583 -56.7245 -59.9927 -179.6472 60.5878 177.1458 57.4914 -62.2736 56.2071 -63.4474 176.7876 -179.518 -0.0726 0.062 179.5074 0.2047 -179.245 179.7407 0.2909 -58.3775 58.8763 -179.8379 122.0658 -120.6804 0.6054 179.6864 -60.4443 59.958 60.9817 -179.1489 -58.7466 -61.4189 58.4505 178.8528 179.0477 -61.0603 59.3142 60.9552 -179.1528 -58.7783 -61.9784 57.9135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:18,19,10,11,15,16,17,14,8,13,12,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(16,17)/CRV:8.3,10.3,11.3,12.3,13.2,14.2,15.1,18.4/rA:40SP4OOO1N2N2CC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6s7s8;s8;s8;s1s6;s7;s12s13;s13;s3;s4;s16;s17;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.105681 0.000000 3.062646 1.626529 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4.462557 4.458040 4.943970 5.503110 7.423527 6.654724 8.879262 7.230066 2.509014 3.847879 3.790311 4.383721 0.000000 6.996611 6.175231 7.897517 6.079085 5.445451 4.403880 4.067060 2.190753 3.473412 2.782939 1.105115 5.612173 5.366336 6.073793 6.301281 8.515949 7.133848 10.005893 7.346738 2.537345 3.156949 2.549577 3.793091 1.788836 0.000000 6.511804 6.314976 8.040409 6.456771 5.783302 3.963256 2.780081 2.194440 2.768813 2.826272 1.104473 4.884814 4.002109 4.954501 4.701516 8.858781 7.353898 10.270394 7.796740 3.096755 2.645296 3.156963 3.849378 1.794724 1.795031 0.000000 3.004998 5.055475 5.921358 5.782020 5.756462 3.420960 3.423466 5.361192 3.842955 6.102556 6.055898 2.197276 2.193530 1.092259 2.806754 7.247080 5.836127 7.990557 7.049361 5.764623 5.999227 7.174754 6.018814 5.935538 7.135224 5.950229 0.000000 6.053666 7.454296 8.772596 7.636304 7.871284 4.764436 2.741250 5.090148 4.034517 5.076249 5.553042 4.449337 2.154600 3.288723 1.104628 10.090952 7.702504 11.077733 8.402559 6.008439 4.349685 6.075084 5.189203 5.968127 6.477247 4.914994 3.584328 0.000000 6.037755 7.358736 8.706564 7.877763 7.478180 4.759819 2.743148 5.082496 4.032191 5.482500 5.105614 4.440510 2.153374 3.279806 1.104735 9.886671 8.230236 10.927225 9.094270 6.013918 4.816746 6.411556 5.879524 5.267074 6.093490 4.367383 3.568304 1.772508 0.000000 5.382368 7.161695 8.260735 7.693143 7.621464 4.838619 3.390451 5.857373 4.520533 6.241929 6.260051 4.081224 2.176644 2.679465 1.102191 9.560776 7.772637 10.406540 8.746072 6.633621 5.706073 7.290768 6.343698 6.374318 7.306148 5.726469 2.469877 1.797156 1.796336 0.000000 4.447415 2.977222 2.128918 4.200414 2.841976 5.639074 7.915522 7.257787 6.850087 8.550696 7.749710 5.667034 7.933692 6.907692 9.314558 1.105320 5.105762 2.195439 6.227532 6.498071 9.328503 9.013042 8.482829 7.036046 8.259999 8.574919 7.225924 10.066220 9.669326 9.466473 0.000000 4.944963 3.032217 2.133876 3.477706 3.246083 5.849199 8.247235 7.244475 7.042215 8.326887 7.958385 6.095602 8.422117 7.460042 9.884605 1.106939 4.245120 2.192938 5.055856 6.326717 9.230239 8.683488 8.098777 7.430880 8.332192 8.888164 7.891531 10.484510 10.345567 10.126340 1.797695 0.000000 3.091901 3.051052 3.667082 2.122707 4.461799 3.343399 5.200529 4.973199 4.334507 5.371233 6.389947 3.404387 5.236179 4.448813 6.553806 5.006258 1.106505 5.781333 2.190848 4.517779 6.027779 6.104847 4.649202 6.487223 7.014803 6.980204 4.946131 6.748010 7.384312 6.811564 5.653250 5.073682 0.000000 3.660539 2.977541 2.757527 2.128780 4.430565 4.587839 6.751964 6.252969 5.749823 6.812949 7.549797 4.620192 6.769465 5.812074 8.132357 3.848875 1.106313 4.380507 2.197521 5.568928 7.591820 7.407936 6.149097 7.474432 8.088469 8.281361 6.192373 8.435328 8.916099 8.315759 4.738407 3.823310 1.803461 0.000000 6.089865 4.924905 3.386479 5.686566 5.234796 7.748496 10.101945 9.483806 9.043235 10.633873 10.141835 7.629070 10.006453 8.839431 11.361860 2.166240 6.105402 1.105963 7.053691 8.661147 11.458656 11.087972 10.388812 9.502928 10.618860 10.988206 8.994447 12.067867 11.841807 11.391244 2.542202 2.541424 6.792960 5.340317 0.000000 5.273047 4.347900 2.660118 4.778427 5.173280 7.077707 9.440498 8.944519 8.412390 9.926127 9.843008 6.883573 9.290379 8.083865 10.638854 2.177809 4.807482 1.103313 5.747017 8.150517 10.735862 10.450959 9.518415 9.363804 10.372437 10.656790 8.212363 11.238204 11.258719 10.641431 3.110205 2.537459 5.470882 3.880193 1.793176 0.000000 4.807214 4.306863 2.651898 5.322837 4.928915 6.902822 9.150434 8.953147 8.250200 10.111690 9.673997 6.505118 8.848527 7.575591 10.110250 2.174252 5.576080 1.103092 6.794269 8.281796 10.817792 10.723423 9.843595 9.053314 10.313349 10.396097 7.573740 10.847259 10.640128 10.014576 2.538780 3.106418 6.006691 4.777693 1.793253 1.790938 0.000000 5.562596 4.919793 5.203662 3.382829 6.148128 5.518781 7.186383 6.419027 6.252706 6.395097 7.896926 5.864155 7.452000 6.866407 8.705815 6.168293 2.165544 6.763899 1.105949 5.795896 7.182923 6.823401 5.466763 8.160183 8.242928 8.589960 7.393707 8.690390 9.550045 9.046590 7.034922 5.848821 2.534632 2.549223 7.615654 6.142706 7.274214 0.000000 5.673278 4.291290 4.577487 2.664165 5.222571 5.463858 7.418832 6.162292 6.255972 6.375043 7.476419 6.053817 7.862464 7.278086 9.258783 5.202987 2.178464 5.970935 1.102958 5.298814 7.333031 6.624381 5.640078 7.607276 7.686600 8.339586 7.922317 9.373470 9.965386 9.692664 6.031494 4.625496 3.107505 2.540197 6.665911 5.460283 6.686728 1.793428 0.000000 5.314122 4.325498 5.159368 2.644461 5.229324 4.462720 6.039956 4.854470 4.982352 4.807280 6.295873 5.179124 6.587470 6.240130 7.909224 6.089116 2.174288 7.044873 1.102994 4.172853 5.703441 5.129139 3.960315 6.628880 6.540389 7.044045 6.988377 7.893790 8.621137 8.438264 6.752711 5.682188 2.532364 3.108994 7.858447 6.669145 7.596102 1.793918 1.790305 0.000000 0.4547599 0.1790646 0.1604854 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66163 LenC2= 11636 LenP2D= 34667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.47D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1542.42997248719 -1541.91617439836 0.513798088835 -1542.72530787409 -0.809133475732 -1543.03972917948 -0.314421305392 -1543.08534364295 -0.045614463465 -1543.09889269326 -0.013549050318 -1543.09997069889 -0.001078005624 -1543.10033285211 -0.000362153227 -1543.10038629962 -0.000053447503 -1543.10039456936 -0.000008269738 -1543.10039759752 -0.000003028163 -1543.10040523357 -0.000007636048 -1543.10040534660 -0.000000113028 -1543.10040553273 -0.000000186138 -1543.10040583643 -0.000000303700 -1543.10040586483 -0.000000028397 -1543.10040586553 -0.000000000703 -1543.10040586575 -0.000000000213 -1543.10040586571 0.000000000037 -1543.10040586578 -0.000000000070 -1543.10040587 20 1.539067456955e+03 -7.362192931345e+03 2.415446898627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.06854766e-02 5.63038031e-01 -8.03772520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007353507 -0.028519208 -0.061525495 0.005587403 -0.001640418 0.008580744 -0.024915374 -0.019894817 -0.053087519 0.011905694 0.035478030 0.023596860 0.021302894 -0.034513576 0.073329003 -0.006106299 -0.002225526 -0.006803774 0.004068320 -0.001842036 0.001840791 0.004861943 0.023475264 0.003486788 0.005768979 0.028534364 0.005326197 0.001926221 -0.004678319 -0.003625263 -0.001497480 -0.005201158 0.003628723 -0.007888393 0.010306572 0.003317903 0.036431167 -0.013839420 0.010586381 -0.014437026 -0.012232177 -0.008794816 0.007861785 -0.002075876 0.003361209 -0.027674019 0.009682612 0.021680876 -0.001107047 0.024754361 -0.022323920 -0.000172803 -0.004120388 -0.007447883 0.001544913 0.001504856 0.007357982 -0.006649667 -0.001032338 -0.002379617 0.004031165 -0.003766116 0.002379744 -0.000177119 0.006134199 0.001544433 -0.000513910 -0.000215219 -0.007068315 -0.004812851 -0.001115965 0.004267057 0.000640457 0.006343512 -0.000500026 0.004834684 -0.003732245 0.000513645 -0.002503568 -0.004543850 0.000526234 0.002207348 0.003166400 0.001212038 -0.001579848 -0.006921554 0.002991364 0.001228643 -0.006517340 -0.004251544 0.001772879 -0.002042016 0.008579226 0.002322055 0.009359444 0.002969611 0.005155991 -0.003982126 -0.007644254 -0.009777676 -0.001266752 -0.004541175 -0.003881822 0.002934790 0.004964149 -0.001287840 0.003995668 -0.005049848 -0.001319390 -0.005769651 0.001026761 -0.001538389 0.003557593 -0.005907441 -0.004555203 0.002768200 0.003949366 0.006296691 -0.000307777 -0.000066197 0.073329003 0.014506572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1543.15743194760 -1543.15744908790 -0.000017140302 -1543.15744801161 0.000001076290 -1543.15744929569 -0.000001284079 -1543.15744930301 -0.000000007326 -1543.15744931311 -0.000000010103 -1543.15744931502 -0.000000001910 -1543.15744931513 -0.000000000109 -1543.15744931516 -0.000000000022 -1543.15744932 9 1.537087148030e+03 -7.242739384386e+03 2.357477309095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112448 -76.500845 -18.795291 -18.788781 -18.753290 -14.017011 -14.005292 -9.990635 -9.978514 -9.971130 -9.959487 -9.956149 -9.932098 -9.904481 -9.903830 -9.896092 -9.893659 -9.878489 -9.875930 -7.713140 -6.469879 -5.735911 -5.731631 -5.723074 -4.686582 -4.686011 -4.685543 -0.963292 -0.925572 -0.920291 -0.882385 -0.830902 -0.761937 -0.710174 -0.701011 -0.692246 -0.686704 -0.660868 -0.607588 -0.599728 -0.584330 -0.565997 -0.553574 -0.524407 -0.510666 -0.487399 -0.466696 -0.442629 -0.433070 -0.421164 -0.417065 -0.410362 -0.404607 -0.392228 -0.383664 -0.375545 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0.614517 0.628204 0.637136 0.655540 0.673999 0.679374 0.709537 0.723962 0.730554 0.758291 0.773352 0.790650 0.828382 0.830769 0.840594 0.853550 0.861981 0.877838 0.889408 0.903652 0.913729 0.925196 0.938579 0.941308 0.950167 0.962898 0.979724 0.996501 1.026257 1.035222 1.053594 1.054171 1.069099 1.071671 1.073305 1.080345 1.081768 1.082775 1.088495 1.106044 1.118944 1.122902 1.124002 1.147718 1.163676 1.191427 1.242944 1.247474 1.257734 1.264953 1.304543 1.370872 1.442608 1.501687 1.506153 1.553159 1.694545 4.645315 4.717590 4.815489 5.112809 5.128974 5.220988 6.274668 7.453573 22.357370 22.458576 22.477806 22.485644 22.500913 22.602237 22.613457 22.617652 22.625812 22.630544 22.680645 22.695688 31.516106 31.563902 41.444857 41.461022 41.525482 166.635045 191.708833 121.095863 106.133066 29.117566 29.118283 29.118639 22.044172 22.044816 15.954888 15.955247 15.956503 15.960216 15.960795 15.953621 15.955166 15.957813 15.956650 15.956698 15.957148 15.957103 18.393155 15.609551 17.454030 17.460376 17.472996 14.676059 14.673112 14.677444 2.501836 2.650745 1.809908 2.844638 2.057159 1.677318 1.737481 1.580502 1.730203 1.619310 1.622582 1.354025 1.689873 1.834877 1.540297 1.744287 1.814114 1.654919 1.495175 1.644965 1.309901 1.199506 1.034208 1.225539 1.163398 1.417277 1.865154 1.122080 1.055297 1.549989 1.485288 1.345052 1.195745 1.311286 1.142990 1.420653 1.677454 1.028955 1.254569 1.277651 1.761981 1.579404 1.364035 1.914747 1.479145 1.161878 1.538383 1.961162 2.031721 2.180064 2.183933 2.299267 1.845559 1.985110 2.976011 1.811447 1.654936 2.633988 2.673814 2.619814 2.210588 2.075097 1.843143 1.323861 1.308519 1.213236 1.112735 1.320854 1.249001 1.179000 1.381528 1.107743 1.317338 1.355896 1.329132 1.050395 1.273248 1.105753 0.920315 1.119989 1.002107 1.124527 1.164964 1.176854 1.327341 1.233142 1.247767 1.183893 1.241720 0.983950 1.434488 1.269128 1.276485 1.395827 1.408070 1.332640 1.313651 1.342680 1.435066 1.440105 1.405258 1.455877 1.416694 1.725168 1.381251 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80.072863 80.069246 105.851555 105.850674 105.845622 431.475083 495.285903 1.537087148030D+03 PT22313.100S Fri Jul 7 22:07:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.113644 1.023617 -0.510305 -0.460928 -0.572652 0.099743 -0.006941 -0.143671 -0.106770 -0.719295 -0.718888 -0.289595 0.240039 -0.236111 -0.792374 -0.218463 -0.222284 -0.668866 -0.675485 0.230301 0.235518 0.221138 0.221070 0.235150 0.217744 0.233153 0.272660 0.259827 0.242267 0.233977 0.241676 0.218604 0.234912 0.216143 0.213682 0.224206 0.236834 0.210527 0.225151 0.241042 0.00000 -14.01701 -14.00529 -9.99064 -9.97851 -9.97113 -9.95949 -9.95615 -9.93210 -9.90448 -9.90383 -9.89609 -9.89366 -9.87849 -9.87593 -7.71314 -6.46988 -5.73591 -5.73163 -5.72307 -4.68658 -4.68601 -4.68554 -0.96329 -0.92557 -0.92029 -0.88239 -0.83090 -0.76194 -0.71017 -0.70101 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74113 1.22720 0.97980 1.00618 1.08313 0.93060 1.79014 1.79871 1.80427 0.21189 0.21150 0.21041 0.59609 0.68933 0.76515 0.31119 0.74023 0.85176 0.74236 1.22713 0.95645 1.02482 1.03646 0.43508 1.82740 1.82722 1.83122 0.16641 0.16630 0.16458 0.52247 0.52012 0.57394 0.31909 0.35538 0.18738 1.13249 0.85933 0.93881 0.96732 0.96166 1.27685 1.14374 0.28332 0.52138 0.44972 1.13250 0.85930 0.94394 0.96465 1.31077 1.06368 1.00531 0.51189 0.40070 0.27637 1.13276 0.85900 0.97165 1.01226 1.18564 1.17977 0.93394 0.48751 0.48397 0.33054 1.15972 0.83027 0.88356 0.74703 1.05005 0.98938 0.90329 0.10441 0.08959 0.22928 1.15974 0.83027 0.88633 0.75491 1.12921 0.92631 0.87883 0.25768 -0.00727 0.21766 1.17430 0.81407 0.72499 0.60895 0.92490 0.85005 0.85473 0.07585 0.08422 0.02706 1.17452 0.81397 0.78630 0.36983 0.84462 0.89742 0.77200 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0.26740 0.51293 0.24980 0.51503 0.26819 0.51344 0.25977 0.51312 0.25571 0.50663 0.28321 0.50896 0.26420 0.50827 0.25725 0.50663 0.28483 0.50852 0.25952 0.50794 0.25593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.051294 1.116185 -0.534625 -0.469101 -0.577040 0.013423 -0.033676 -0.139124 -0.078857 -0.710628 -0.708239 -0.218879 0.243239 -0.276524 -0.770681 -0.221321 -0.216439 -0.655380 -0.655975 0.255839 0.235520 0.217469 0.216194 0.234425 0.216200 0.229309 0.256324 0.248397 0.250685 0.221875 0.237271 0.216778 0.226790 0.231173 0.210163 0.226834 0.234486 0.208536 0.231956 0.236125 0.00000 -1.36968174e-01 -1.99644897e-01 -1.33272147e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3481 -0.5074 -3.3874 3.4429 -112.5442 -122.0074 -131.0433 -7.7651 -1.1315 -1.8325 9.3208 -0.1424 -9.1784 -7.7651 -1.1315 -1.8325 -17.4224 -44.6795 -64.6661 48.5273 -20.9119 1.5596 27.4202 -5.9259 -27.3889 22.3023 -6138.7341 -2051.5727 -1274.7752 42.8576 -223.0748 101.6317 -43.4391 6.4392 -95.4165 -1381.5215 -1266.2336 -529.7305 -16.8775 -1.7016 39.4157 0 -1543.1574493 9.785E-9 1.767E-5 6.9297817,-0.1059027,-6.823879,-5.7731602,-0.8412557,-1.3624293 C01 [X(C12H21N2O3P1S1)] -0.1369682 -0.1996449 -1.3327215 @ -0.000015428 0.000009271 -0.000019567 0.000017137 -0.000053648 -0.000058160 0.000033970 0.000007312 0.000008341 -0.000023541 0.000019598 -0.000050325 -0.000006581 0.000012567 0.000057596 -0.000028530 -0.000008398 -0.000029169 -0.000001485 0.000026778 0.000017423 -0.000007407 -0.000025248 0.000030071 0.000028915 0.000002409 0.000005434 0.000002351 0.000011079 -0.000005536 0.000008689 -0.000001352 -0.000006609 -0.000012888 -0.000000018 0.000002359 -0.000020529 -0.000018554 -0.000041137 0.000026470 0.000019323 -0.000008419 0.000012688 0.000010753 0.000027750 -0.000012483 -0.000022538 -0.000004538 0.000030272 0.000009865 0.000080211 0.000010970 -0.000006154 -0.000001301 0.000000420 0.000008271 -0.000004912 0.000005063 -0.000002949 0.000008986 -0.000003284 -0.000000292 0.000005995 -0.000000953 -0.000003087 0.000006399 -0.000001405 -0.000000419 0.000010786 0.000000386 -0.000007492 0.000000857 -0.000001105 -0.000010035 0.000005835 -0.000005832 -0.000007201 0.000000442 -0.000005731 -0.000005478 0.000006319 -0.000004055 0.000009292 -0.000020786 -0.000017554 -0.000000913 -0.000022767 0.000003880 -0.000000171 -0.000018802 0.000001958 0.000001522 0.000000336 -0.000004143 -0.000005789 -0.000001649 -0.000003344 0.000005617 -0.000006243 0.000000076 0.000006832 -0.000002675 -0.000000520 -0.000002084 -0.000001500 -0.000001111 0.000000442 0.000001664 -0.000000305 0.000002199 -0.000005260 -0.000001380 0.000011399 0.000011459 -0.000000109 0.000001705 0.000011440 -0.000003540 0.000005587 0.000009653 283.17876099999984 AuxInfo=1/0/N:10,11,15,14,8,13,12,9,7,6,1;18,19,16,17,5,3,4,2/E:(1,2);(1,2)(3,4)(6,7)/CRV:4.3,6.3,7.3,8.3,9.2,10.2,11.1;5.1/rA:40S1POOO1N2N2CC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s6s7s8;s8;s8;s1s6;s7;s12s13;s13;s3;s4;s16;s17;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000133913 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H21N2O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.17876099999984 0 1 AuxInfo=1/0/N:10,11,15,14,8,13,12,9,7,6,1;18,19,16,17,5,3,4,2/E:(1,2);(1,2)(3,4)(6,7)/CRV:4.3,6.3,7.3,8.3,9.2,10.2,11.1;5.1/rA:40S1POOO1N2N2CC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s6s7s8;s8;s8;s1s6;s7;s12s13;s13;s3;s4;s16;s17;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3295.inp" -scrdir="/scratch/" chk=000133913-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 000133913 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 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000757 0.000096 0.081455 0.027092 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.255382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.0175241880 248 564 248 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:10,11,15,14,8,13,12,9,7,6,1;18,19,16,17,5,3,4,2/E:(1,2);(1,2)(3,4)(6,7)/CRV:4.3,6.3,7.3,8.3,9.2,10.2,11.1;5.1/rA:40S1POOO1N2N2CC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s6s7s8;s8;s8;s1s6;s7;s12s13;s13;s3;s4;s16;s17;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360656 0.000000 2.922615 1.747785 0.000000 3.370997 1.727461 2.718686 0.000000 3.486004 1.584562 2.800518 2.766221 0.000000 2.712515 2.862789 4.466592 3.156288 3.242439 0.000000 4.585363 5.265818 6.832122 5.445840 5.416001 2.416562 0.000000 5.170141 4.673375 6.411182 4.441442 4.463506 2.469381 2.479842 0.000000 3.992610 4.141793 5.803503 4.220527 4.239616 1.369151 1.366567 1.518458 0.000000 6.193630 5.820317 7.498546 5.213964 5.824661 3.567294 3.018341 1.550237 2.524263 0.000000 6.087984 5.540908 7.277580 5.615291 4.921425 3.502216 3.056640 1.552111 2.513592 2.558893 0.000000 1.817842 3.095512 4.344119 3.728939 3.780343 1.360869 2.768876 3.716774 2.336452 4.690603 4.621776 0.000000 4.114340 5.395071 6.748991 5.796329 5.756639 2.778292 1.372728 3.736300 2.347242 4.300023 4.308867 2.410326 0.000000 2.824715 4.489459 5.625678 5.094574 5.082824 2.429082 2.433132 4.269041 2.750741 5.044478 5.006638 1.413591 1.417795 0.000000 5.385501 6.867083 8.147375 7.281231 7.209439 4.286429 2.453516 4.930452 3.710694 5.251513 5.285777 3.821829 1.509431 2.560818 0.000000 4.298577 2.785790 1.494937 3.679350 3.151270 5.627887 8.000795 7.318984 6.900336 8.481424 8.012590 5.644261 8.009532 6.936375 9.419956 0.000000 3.573750 2.786209 3.216502 1.491160 4.138282 3.830256 5.909550 5.267295 4.867139 5.738756 6.625837 4.093602 6.080703 5.296491 7.468986 4.361494 0.000000 5.067151 4.066006 2.409266 4.846868 4.630221 6.849022 9.197232 8.711893 8.175718 9.826338 9.463162 6.656726 9.050226 7.853601 10.396197 1.525651 5.168243 0.000000 5.045482 4.054048 4.528305 2.406854 5.156051 4.781445 6.610500 5.610460 5.545613 5.747482 7.028759 5.290107 6.985761 6.421320 8.333865 5.438427 1.526216 6.229541 0.000000 4.960020 3.994598 5.710125 3.615358 3.733242 2.466703 3.356461 1.104799 2.114588 2.185010 2.178739 3.826030 4.461711 4.695549 5.790591 6.511523 4.597764 7.936394 4.883146 0.000000 6.613766 6.569386 8.247329 6.098637 6.593719 4.022624 2.736557 2.193007 2.778748 1.104135 2.826521 4.952004 3.992295 4.993943 4.661783 9.298722 6.537364 10.616788 6.622882 3.101146 0.000000 7.088365 6.426160 8.100777 5.711756 6.270811 4.455626 4.038561 2.189527 3.481175 1.105119 2.783165 5.668788 5.359341 6.104945 6.272771 8.956815 6.321582 10.348714 6.137041 2.542728 1.794948 0.000000 5.950274 5.634158 7.208244 4.782135 5.914958 3.555248 3.356605 2.208425 2.798225 1.105496 3.528484 4.587699 4.444534 5.011721 5.446348 8.273160 5.055711 9.536430 4.929126 2.524404 1.791756 1.789082 0.000000 5.755990 5.122822 6.803488 5.500131 4.277770 3.437728 3.414111 2.206141 2.777946 3.525181 1.104557 4.462556 4.458040 4.943970 5.503109 7.423527 6.654724 8.879262 7.230066 2.509014 3.847878 3.790311 4.383721 0.000000 6.996611 6.175232 7.897516 6.079085 5.445451 4.403880 4.067060 2.190754 3.473412 2.782939 1.105116 5.612173 5.366337 6.073793 6.301281 8.515949 7.133848 10.005893 7.346738 2.537345 3.156949 2.549577 3.793092 1.788836 0.000000 6.511804 6.314976 8.040409 6.456770 5.783302 3.963255 2.780081 2.194440 2.768812 2.826272 1.104474 4.884813 4.002109 4.954501 4.701515 8.858781 7.353898 10.270393 7.796740 3.096756 2.645295 3.156963 3.849377 1.794723 1.795032 0.000000 3.004999 5.055475 5.921357 5.782020 5.756462 3.420961 3.423466 5.361192 3.842956 6.102556 6.055899 2.197276 2.193530 1.092259 2.806755 7.247080 5.836128 7.990556 7.049361 5.764624 5.999227 7.174754 6.018814 5.935538 7.135225 5.950229 0.000000 6.053667 7.454297 8.772596 7.636304 7.871284 4.764437 2.741250 5.090149 4.034517 5.076249 5.553042 4.449338 2.154601 3.288724 1.104628 10.090953 7.702505 11.077733 8.402559 6.008440 4.349685 6.075083 5.189204 5.968126 6.477248 4.914994 3.584328 0.000000 6.037755 7.358736 8.706563 7.877762 7.478180 4.759819 2.743148 5.082496 4.032191 5.482500 5.105615 4.440510 2.153374 3.279806 1.104734 9.886671 8.230236 10.927224 9.094270 6.013919 4.816746 6.411556 5.879525 5.267074 6.093490 4.367383 3.568304 1.772508 0.000000 5.382368 7.161695 8.260734 7.693142 7.621463 4.838619 3.390451 5.857373 4.520533 6.241929 6.260051 4.081223 2.176643 2.679464 1.102192 9.560775 7.772637 10.406539 8.746072 6.633621 5.706072 7.290768 6.343698 6.374317 7.306148 5.726469 2.469877 1.797157 1.796336 0.000000 4.447415 2.977222 2.128917 4.200414 2.841976 5.639075 7.915522 7.257787 6.850088 8.550696 7.749710 5.667035 7.933691 6.907692 9.314558 1.105320 5.105762 2.195439 6.227532 6.498071 9.328503 9.013042 8.482829 7.036046 8.260000 8.574919 7.225924 10.066221 9.669325 9.466472 0.000000 4.944963 3.032217 2.133877 3.477706 3.246083 5.849199 8.247234 7.244474 7.042215 8.326887 7.958385 6.095602 8.422117 7.460043 9.884605 1.106939 4.245120 2.192938 5.055856 6.326716 9.230238 8.683488 8.098776 7.430880 8.332191 8.888164 7.891531 10.484510 10.345567 10.126339 1.797695 0.000000 3.091901 3.051053 3.667083 2.122707 4.461800 3.343399 5.200528 4.973199 4.334508 5.371232 6.389946 3.404387 5.236178 4.448813 6.553806 5.006258 1.106506 5.781333 2.190848 4.517779 6.027779 6.104847 4.649201 6.487223 7.014803 6.980204 4.946131 6.748010 7.384312 6.811563 5.653251 5.073683 0.000000 3.660539 2.977541 2.757527 2.128780 4.430565 4.587839 6.751963 6.252968 5.749823 6.812948 7.549796 4.620191 6.769464 5.812074 8.132357 3.848874 1.106313 4.380507 2.197521 5.568927 7.591820 7.407935 6.149097 7.474432 8.088469 8.281360 6.192373 8.435328 8.916098 8.315758 4.738407 3.823310 1.803461 0.000000 6.089865 4.924904 3.386479 5.686567 5.234796 7.748497 10.101945 9.483806 9.043236 10.633873 10.141835 7.629071 10.006453 8.839431 11.361860 2.166241 6.105402 1.105964 7.053691 8.661147 11.458656 11.087972 10.388813 9.502928 10.618860 10.988206 8.994448 12.067868 11.841807 11.391244 2.542202 2.541424 6.792961 5.340317 0.000000 5.273047 4.347899 2.660118 4.778427 5.173280 7.077707 9.440497 8.944519 8.412390 9.926127 9.843008 6.883573 9.290379 8.083865 10.638854 2.177809 4.807482 1.103313 5.747016 8.150517 10.735862 10.450959 9.518415 9.363805 10.372437 10.656789 8.212363 11.238204 11.258718 10.641431 3.110204 2.537460 5.470882 3.880193 1.793176 0.000000 4.807213 4.306863 2.651898 5.322836 4.928915 6.902822 9.150433 8.953147 8.250200 10.111689 9.673997 6.505117 8.848526 7.575591 10.110249 2.174252 5.576079 1.103092 6.794269 8.281795 10.817791 10.723423 9.843595 9.053314 10.313348 10.396096 7.573739 10.847259 10.640128 10.014575 2.538779 3.106419 6.006691 4.777693 1.793254 1.790938 0.000000 5.562596 4.919793 5.203662 3.382829 6.148129 5.518781 7.186382 6.419027 6.252706 6.395097 7.896926 5.864155 7.452000 6.866407 8.705815 6.168292 2.165544 6.763898 1.105950 5.795896 7.182924 6.823401 5.466762 8.160183 8.242928 8.589960 7.393706 8.690390 9.550045 9.046590 7.034923 5.848821 2.534632 2.549222 7.615655 6.142706 7.274214 0.000000 5.673278 4.291290 4.577488 2.664165 5.222572 5.463859 7.418831 6.162292 6.255972 6.375043 7.476419 6.053817 7.862464 7.278086 9.258783 5.202987 2.178464 5.970935 1.102959 5.298814 7.333031 6.624381 5.640078 7.607276 7.686600 8.339586 7.922317 9.373470 9.965386 9.692664 6.031494 4.625497 3.107505 2.540197 6.665911 5.460283 6.686728 1.793428 0.000000 5.314122 4.325499 5.159369 2.644462 5.229325 4.462720 6.039955 4.854470 4.982352 4.807279 6.295873 5.179124 6.587470 6.240130 7.909224 6.089116 2.174288 7.044874 1.102995 4.172853 5.703441 5.129139 3.960315 6.628880 6.540389 7.044044 6.988378 7.893790 8.621137 8.438264 6.752712 5.682189 2.532365 3.108995 7.858448 6.669145 7.596103 1.793919 1.790305 0.000000 C12H21N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:10,11,15,14,8,13,12,9,7,6,1;18,19,16,17,5,3,4,2/E:(1,2);(1,2)(3,4)(6,7)/CRV:4.3,6.3,7.3,8.3,9.2,10.2,11.1;5.1/rA:40S1POOO1N2N2CC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s6s7s8;s8;s8;s1s6;s7;s12s13;s13;s3;s4;s16;s17;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4547599 0.1790646 0.1604854 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= 13530 NPrTT= 66163 LenC2= 11636 LenP2D= 34667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.47D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1542.49057494104 -1541.84661250988 0.643962431169 -1542.64844867394 -0.801836164063 -1543.04889484205 -0.400446168107 -1543.12112906733 -0.072234225288 -1543.15211158765 -0.030982520316 -1543.15617193332 -0.004060345672 -1543.15720446232 -0.001032529002 -1543.15730628928 -0.000101826951 -1543.15731560720 -0.000009317928 -1543.15744743657 -0.000131829363 -1543.15743275905 0.000014677521 -1543.15744862521 -0.000015866161 -1543.15744899904 -0.000000373832 -1543.15744912771 -0.000000128666 -1543.15744915181 -0.000000024102 -1543.15744915298 -0.000000001168 -1543.15744915317 -0.000000000197 -1543.15744915314 0.000000000033 -1543.15744915313 0.000000000011 -1543.15744915 20 1.537087190195e+03 -7.242739676965e+03 2.357477513429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409956. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.77D+02 1.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.19D+02 2.82D+00. 120 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.04D+00 1.84D-01. 120 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 8.37D-04 2.32D-03. 69 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.25D-07 2.60D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.22D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.75D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 562 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.803 8.228 200.824 -6.444 -12.297 159.676 446.669 7.809 403.564 -9.111 -71.353 304.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3209.300S Fri Jul 7 22:20:40 2017 -88.11245 -76.50085 -18.79529 -18.78878 -18.75329 -14.01701 -14.00529 -9.99063 -9.97851 -9.97112 -9.95948 -9.95615 -9.93209 -9.90448 -9.90383 -9.89609 -9.89366 -9.87849 -9.87593 -7.71314 -6.46988 -5.73591 -5.73163 -5.72307 -4.68658 -4.68601 -4.68554 -0.96329 -0.92557 -0.92029 -0.88239 -0.83090 -0.76194 -0.71018 -0.70101 -0.69224 -0.68670 -0.66087 -0.60759 -0.59973 -0.58433 -0.56599 -0.55357 -0.52440 -0.51067 -0.48740 -0.46670 -0.44263 -0.43307 -0.42116 -0.41707 -0.41036 -0.40461 -0.39222 -0.38366 -0.37554 -0.36956 -0.36616 -0.36234 -0.35233 -0.35063 -0.34692 -0.34325 -0.33759 -0.33054 -0.32724 -0.32408 -0.30801 -0.30387 -0.30133 -0.29222 -0.28681 -0.28405 -0.25998 -0.25956 -0.25196 -0.24724 -0.24316 -0.23845 -0.22180 -0.20740 -0.11344 -0.07712 -0.06802 -0.01333 0.00632 0.03561 0.04490 0.06085 0.08269 0.08806 0.09073 0.09443 0.10341 0.10941 0.11559 0.11891 0.12179 0.12991 0.13141 0.14292 0.14969 0.15767 0.15873 0.16334 0.16417 0.16522 0.16852 0.16909 0.17922 0.18189 0.18444 0.18729 0.19218 0.19308 0.19474 0.19938 0.20205 0.22527 0.22637 0.23391 0.24168 0.24928 0.25668 0.25937 0.26544 0.26803 0.27089 0.27545 0.27780 0.28212 0.28638 0.29006 0.29959 0.30772 0.31943 0.32581 0.33141 0.34167 0.34737 0.35156 0.36222 0.36684 0.38394 0.38803 0.40321 0.40773 0.41449 0.42836 0.43157 0.43812 0.44212 0.46330 0.46440 0.47807 0.47981 0.48924 0.51700 0.52529 0.53552 0.55020 0.56026 0.56942 0.59697 0.61455 0.62818 0.63712 0.65554 0.67398 0.67936 0.70954 0.72393 0.73057 0.75832 0.77335 0.79067 0.82837 0.83076 0.84059 0.85355 0.86199 0.87785 0.88941 0.90365 0.91372 0.92520 0.93858 0.94130 0.95017 0.96288 0.97972 0.99648 1.02626 1.03523 1.05360 1.05417 1.06910 1.07167 1.07330 1.08034 1.08177 1.08275 1.08850 1.10604 1.11894 1.12290 1.12399 1.14772 1.16367 1.19144 1.24295 1.24746 1.25774 1.26495 1.30453 1.37090 1.44264 1.50168 1.50616 1.55316 1.69455 4.64531 4.71760 4.81549 5.11281 5.12898 5.22099 6.27467 7.45358 22.35738 22.45857 22.47781 22.48564 22.50092 22.60223 22.61346 22.61765 22.62582 22.63054 22.68065 22.69569 31.51611 31.56390 41.44486 41.46102 41.52548 166.63504 191.70883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.051146 1.115931 -0.534667 -0.469149 -0.576972 0.013331 -0.033731 -0.139064 -0.078951 -0.710781 -0.708261 -0.218684 0.243347 -0.276537 -0.770600 -0.221152 -0.215995 -0.655369 -0.655948 0.255849 0.235560 0.217501 0.216231 0.234428 0.216216 0.229323 0.256338 0.248387 0.250671 0.221858 0.237217 0.216724 0.226701 0.231065 0.210155 0.226824 0.234475 0.208529 0.231938 0.236117 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 S P O O O N N C C C C C C C C C C C C 0.051146 1.115931 -0.534667 -0.469149 -0.576972 0.013331 -0.033731 0.116785 -0.078951 -0.041489 -0.028294 -0.218684 0.243347 -0.020199 -0.049684 0.232789 0.241771 0.016084 0.020636 0.00000 1.37934708e-01 -3.92148568e-01 1.28907463e+00 2.75802655e+02 8.22754212e+00 2.00823924e+02 -6.44354144e+00 -1.22973250e+01 1.59675961e+02 -26.1909 -12.5662 -2.3435 -0.0021 -0.0016 -0.0012 6.2577 15.2266 17.1261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.1608 12.8316 16.9235 18.8020 26.1616 33.8936 40.0578 59.8994 70.6725 94.9825 107.6365 120.7547 152.3527 161.5607 183.5268 186.1532 193.4791 215.5519 222.1532 235.8883 241.7739 252.5287 275.5058 281.6046 288.6276 300.4126 301.7333 358.5640 394.5040 406.0491 412.4677 466.1661 508.7157 539.8926 569.2393 606.2131 627.3353 650.1249 674.0084 798.3847 805.0686 806.8085 809.2039 869.6981 870.8680 873.8843 879.4616 921.1953 927.8514 949.2870 961.0102 1005.4200 1015.8494 1021.7060 1043.8469 1046.2587 1091.1677 1102.5642 1105.1087 1108.3003 1113.1995 1130.1298 1131.5759 1170.9992 1228.3961 1250.5611 1255.0392 1275.7737 1303.2277 1313.9509 1351.5875 1355.4815 1356.9304 1370.4676 1380.4266 1392.2186 1393.0413 1393.6049 1400.7703 1454.1981 1455.2325 1456.7111 1457.1981 1463.7140 1472.1593 1474.2291 1476.9036 1477.2935 1485.3663 1488.2930 1492.0982 1504.3746 1532.9146 2980.6177 2982.9339 2990.0800 2991.4052 2993.8923 2995.4435 2995.9515 3034.7681 3054.8364 3057.6812 3075.8719 3080.1890 3081.9929 3088.2149 3090.3278 3092.1626 3095.8761 3107.1687 3108.6955 3110.8111 3174.1568 1.9963 2.9299 3.3745 2.5510 3.1303 4.5356 2.4055 4.5255 1.0991 4.9412 3.7890 5.2265 4.2748 3.6569 6.0945 4.4217 5.2163 1.4135 1.8962 1.3952 1.2006 1.1103 3.9637 3.5623 4.5528 4.0161 3.7635 5.1392 3.1523 7.5175 5.3223 12.1833 4.7004 5.4524 4.7487 2.8776 6.1317 4.3244 6.4695 6.2094 1.0890 5.7355 1.0968 1.3731 3.6889 4.0033 3.1600 4.3286 1.1762 3.7999 1.4741 1.5576 2.6715 2.6806 10.2544 1.6490 1.8728 2.2061 2.2677 2.6835 1.9165 1.4140 1.4276 1.8931 5.5110 1.1486 1.1411 2.0809 3.9636 1.3139 1.2584 1.3154 2.8254 1.1905 1.8936 1.2439 1.2465 1.3517 1.4268 1.0478 1.0406 1.0406 1.3262 1.0464 1.0481 1.0607 1.0517 1.0504 1.0710 1.0797 1.1622 3.0501 5.1334 1.0344 1.0346 1.0515 1.0455 1.0367 1.0466 1.0418 1.0856 1.1080 1.1070 1.1002 1.0970 1.0999 1.1011 1.0980 1.0981 1.0996 1.1007 1.1023 1.1022 1.0940 0.0008 0.0003 0.0006 0.0005 0.0013 0.0031 0.0023 0.0096 0.0032 0.0263 0.0259 0.0449 0.0585 0.0562 0.1209 0.0903 0.1150 0.0387 0.0551 0.0457 0.0414 0.0417 0.1773 0.1664 0.2235 0.2135 0.2019 0.3893 0.2891 0.7303 0.5335 1.5599 0.7167 0.9364 0.9066 0.6231 1.4218 1.0769 1.7316 2.3320 0.4159 2.1997 0.4232 0.6119 1.6484 1.8012 1.4400 2.1642 0.5966 2.0175 0.8021 0.9277 1.6243 1.6487 6.5832 1.0635 1.3138 1.5801 1.6317 1.9421 1.3993 1.0641 1.0770 1.5295 4.8996 1.0584 1.0590 1.9955 3.9662 1.3365 1.3544 1.4239 3.0651 1.3174 2.1260 1.4205 1.4252 1.5467 1.6495 1.3055 1.2984 1.3010 1.6592 1.3208 1.3383 1.3583 1.3516 1.3506 1.3923 1.4091 1.5244 4.0670 7.1071 5.4144 5.4241 5.5389 5.5122 5.4748 5.5330 5.5093 5.8907 6.0921 6.0979 6.1329 6.1323 6.1557 6.1873 6.1785 6.1859 6.2096 6.2610 6.2763 6.2844 6.4945 2.7477 0.0281 1.0716 0.0700 0.0788 1.1660 3.8325 0.1447 0.4403 0.7140 1.5301 2.1146 0.3033 3.2405 9.1285 0.0766 18.8835 0.0759 0.2283 2.2751 0.0520 1.5892 13.4200 5.3552 16.2536 1.5696 5.0777 5.8352 2.2602 10.5935 18.2787 183.1583 1.9846 10.4368 0.0500 0.9234 126.8216 1.4059 90.4796 42.8865 3.4448 0.0672 2.4791 10.5323 118.7725 230.8611 9.4254 7.3014 4.2474 6.3848 0.3635 13.2066 142.2510 137.0791 45.8699 19.9799 24.0573 7.2695 35.6285 1.8985 16.6807 4.8268 5.0421 4.3724 4.8428 0.5454 1.7882 1.4877 66.3943 0.9798 7.0615 15.8290 12.4636 16.4547 2.2814 19.1402 28.7308 19.2125 26.0767 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