Gaussian 09 GINC-KIMIK2101 CBGUSER 000113304 EM64L-G09RevD.01 8-Aug-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 328.3273999999998 0 1 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,23,6,4,7,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:41SSONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s1s8;s2s9;s1s4s6;s2s5s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20398.inp" -scrdir="/scratch/" chk=000113304.chk nprocshared=8 mem=21GB #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 000113304 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 32 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 20 22 21 23 10 11 22 36 37 23 38 39 22 40 23 41 12 14 20 13 15 21 16 18 17 19 16 24 17 25 18 26 19 27 28 29 30 31 32 33 34 35 1.819 1.7605 1.819 1.7606 1.3848 1.3612 1.3664 1.0142 1.0142 1.3663 1.0142 1.0142 1.2946 1.0259 1.2946 1.0258 1.3949 1.3947 1.4911 1.395 1.3948 1.4911 1.383 1.3831 1.3948 1.3948 1.3949 1.0869 1.395 1.0868 1.3949 1.0868 1.3949 1.0869 1.0861 1.0869 1.0857 1.0865 1.0966 1.0965 1.0965 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 10 22 22 36 23 23 38 22 23 12 12 14 13 13 15 3 3 16 3 3 17 8 8 16 9 9 17 8 8 18 9 9 19 10 10 12 11 11 13 10 10 14 11 11 15 1 1 1 8 8 32 2 2 2 9 9 34 1 1 4 2 2 5 1 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 22 23 11 36 37 37 38 39 39 40 41 14 20 20 15 21 21 16 18 18 17 19 19 16 24 24 17 25 25 18 26 26 19 27 27 12 28 28 13 29 29 14 30 30 15 31 31 8 32 33 32 33 33 9 34 35 34 35 35 4 6 6 5 7 7 101.5291 101.5282 117.7015 121.2496 121.4389 117.3115 121.2471 121.4408 117.3121 108.8136 108.809 120.0009 119.9826 120.0166 119.9983 119.9839 120.0177 119.1859 119.1044 121.7097 120.0404 119.9577 120.0019 119.9957 120.7513 119.2526 119.9952 120.7454 119.259 120.001 120.7594 119.2396 120.0015 120.7466 119.2519 119.1473 122.2547 118.5818 120.002 121.6062 118.3764 119.1455 120.9233 119.9312 120.0011 120.3291 119.6698 112.5362 109.1585 109.1626 109.6249 109.6301 106.5475 112.535 109.1571 109.1607 109.6275 109.633 106.5464 114.1845 120.7209 125.0945 114.1863 120.7197 125.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 20 20 23 23 23 21 21 11 11 10 10 36 36 37 37 38 38 39 39 40 40 41 41 14 14 20 20 12 12 20 20 12 12 12 14 14 14 15 15 21 21 13 13 21 21 13 13 13 15 15 15 3 3 18 18 3 3 16 16 3 3 19 19 3 3 17 17 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 22 22 21 21 21 23 23 10 10 11 11 22 22 22 22 23 23 23 23 22 22 23 23 12 12 12 12 14 14 14 14 20 20 20 20 20 20 13 13 13 13 15 15 15 15 21 21 21 21 21 21 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 32 33 4 6 9 34 35 5 7 16 18 17 19 1 6 1 6 2 7 2 7 1 4 2 5 16 24 16 24 18 26 18 26 1 32 33 1 32 33 17 25 17 25 19 27 19 27 2 34 35 2 34 35 12 28 12 28 14 30 14 30 13 29 13 29 15 31 15 31 10 28 10 28 11 29 11 29 10 30 10 30 11 31 11 31 -179.9977 -58.0521 58.0472 -179.882 0.001 179.9984 -58.0544 58.0417 -179.8828 0.0035 45.0464 -134.9902 45.0445 -134.9972 -0.1068 -179.9838 179.9814 0.1045 -0.0434 -179.9239 179.9291 0.0485 -179.9379 -0.0684 -179.9401 -0.0669 -0.0013 179.7572 179.9621 -0.2794 0.0042 179.9257 -179.9592 -0.0377 -89.9644 148.3546 31.7254 89.999 -31.682 -148.3112 0.0035 179.7598 179.9647 -0.279 0.0022 179.9151 -179.959 -0.046 -89.9619 148.3578 31.7268 89.9993 -31.681 -148.3121 179.9553 1.4424 -0.0071 -178.52 -179.9525 0.0752 0.0099 -179.9624 179.9591 1.4106 0.0009 -178.5476 -179.9534 0.0722 0.0049 -179.9696 0.0027 178.5705 -179.7594 -1.1915 -0.0051 178.5899 -179.7649 -1.1699 -0.0084 179.9642 -179.931 0.0416 -0.0064 179.9682 -179.9207 0.0539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 246 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 41 41 41 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= 16653 NPrTT= 83156 LenC2= 12234 LenP2D= 37108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.38D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00341 0.00489 0.00535 0.00652 0.01068 0.01179 0.01528 0.01636 0.01651 0.01946 0.02075 0.02101 0.02133 0.02141 0.02150 0.02156 0.02158 0.02159 0.02165 0.02174 0.02182 0.02198 0.02211 0.02229 0.02243 0.02254 0.02284 0.02565 0.02713 0.02909 0.03128 0.03516 0.03957 0.05286 0.06506 0.06542 0.07068 0.09575 0.11681 0.12036 0.13722 0.13943 0.14476 0.15368 0.15882 0.15982 0.15999 0.16000 0.16001 0.16002 0.16006 0.16016 0.16033 0.16191 0.16502 0.18543 0.19303 0.21278 0.21947 0.22014 0.22373 0.22934 0.23369 0.23797 0.24160 0.24360 0.24780 0.24888 0.25006 0.25044 0.25083 0.25290 0.25585 0.26893 0.29024 0.30506 0.32279 0.33169 0.33779 0.34065 0.34268 0.34620 0.35016 0.35127 0.35174 0.35181 0.35207 0.35236 0.35295 0.35481 0.36331 0.39663 0.42007 0.42305 0.42509 0.43165 0.43467 0.43869 0.44370 0.45277 0.45283 0.45345 0.45494 0.46258 0.46500 0.46586 0.46815 0.47433 0.48013 0.49154 0.49878 0.51644 0.51800 0.56181 0.68643 0.70441 RFO step: Lambda=-1.26016290D-08. 1 2 3 0.00270598 0.00000367 0.00000000 0.00000153 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.62387 3.50624 3.62367 3.50632 2.67930 2.67943 2.62922 1.92511 1.92368 2.62920 1.92511 1.92368 2.46573 1.95834 2.46573 1.95837 2.68460 2.68137 2.84637 2.68471 2.68130 2.84647 2.67559 2.66755 2.67556 2.66740 2.66314 2.07102 2.66307 2.07099 2.66489 2.07265 2.66503 2.07265 2.06825 2.06829 2.06744 2.06744 2.08092 2.08664 2.08093 2.08661 1.73780 1.73777 2.11782 2.11480 2.09994 2.06839 2.11482 2.09993 2.06839 2.02147 2.02141 2.06865 2.09778 2.11665 2.06877 2.09771 2.11661 2.15067 2.02160 2.10779 2.14981 2.02230 2.10787 2.11402 2.06908 2.10008 2.11387 2.06905 2.10026 2.11282 2.08773 2.08262 2.11277 2.08777 2.08263 2.08006 2.09988 2.10312 2.08013 2.09965 2.10328 2.08292 2.07637 2.12388 2.08286 2.07643 2.12388 1.98260 1.81540 1.78993 1.96989 1.95826 1.93524 1.98255 1.81531 1.79006 1.96987 1.95838 1.93514 1.93085 2.10012 2.25220 1.93084 2.10006 2.25226 1.74144 -2.39330 -0.37584 -3.13229 0.01442 1.74006 -2.39478 -0.37742 -3.12978 0.01734 0.60854 -2.61752 0.62185 -2.60525 0.00946 -3.13782 3.13949 -0.00779 0.01159 -3.13614 3.14152 -0.00622 3.11760 -0.01783 3.11795 -0.01699 -0.00842 3.13156 -3.13495 0.00503 0.01146 -3.13432 3.13782 -0.00796 -1.46375 2.75821 0.55647 1.69332 -0.36790 -2.56964 -0.00858 3.13128 -3.13529 0.00458 0.01170 -3.13418 3.13824 -0.00765 -1.46401 2.75812 0.55644 1.69289 -0.36817 -2.56985 3.06545 -0.05935 0.01235 -3.11244 -3.06875 0.06697 -0.00939 3.12633 3.06469 -0.06007 0.01266 -3.11210 -3.06793 0.06782 -0.00963 3.12611 -0.00330 3.12147 3.13994 -0.01848 -0.00340 3.12133 3.13995 -0.01851 -0.00272 -3.13827 -3.14013 0.00750 -0.00276 -3.13833 -3.14007 0.00754 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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-0.00021 -0.00016 -0.00004 0.00003 -0.00013 -0.00006 0.00001 0.00006 -0.00002 0.00004 0.00002 0.00008 -0.00002 0.00004 3.62393 3.50624 3.62368 3.50618 2.67928 2.67940 2.62922 1.92511 1.92368 2.62921 1.92512 1.92368 2.46574 1.95835 2.46578 1.95838 2.68460 2.68139 2.84634 2.68469 2.68133 2.84643 2.67556 2.66757 2.67555 2.66743 2.66317 2.07102 2.66310 2.07100 2.66487 2.07265 2.66500 2.07265 2.06825 2.06828 2.06745 2.06744 2.08093 2.08660 2.08095 2.08659 1.73784 1.73788 2.11793 2.11482 2.09993 2.06839 2.11484 2.09991 2.06839 2.02137 2.02128 2.06866 2.09775 2.11667 2.06875 2.09772 2.11661 2.15066 2.02160 2.10779 2.14995 2.02218 2.10786 2.11401 2.06904 2.10013 2.11388 2.06902 2.10027 2.11281 2.08773 2.08264 2.11278 2.08776 2.08264 2.08007 2.09989 2.10311 2.08012 2.09969 2.10325 2.08293 2.07635 2.12389 2.08287 2.07642 2.12388 1.98259 1.81529 1.79001 1.96993 1.95830 1.93519 1.98260 1.81524 1.79013 1.96986 1.95841 1.93508 1.93083 2.10014 2.25220 1.93086 2.10012 2.25219 1.74065 -2.39413 -0.37673 -3.13193 0.01482 1.73961 -2.39527 -0.37798 -3.12968 0.01731 0.60942 -2.61676 0.62030 -2.60674 0.00892 -3.13840 3.13994 -0.00739 0.01114 -3.13645 -3.14151 -0.00591 3.11754 -0.01783 3.11801 -0.01709 -0.00841 3.13172 -3.13501 0.00512 0.01149 -3.13428 3.13791 -0.00785 -1.46524 2.75685 0.55511 1.69177 -0.36932 -2.57106 -0.00853 3.13142 -3.13525 0.00471 0.01166 -3.13418 3.13821 -0.00763 -1.46485 2.75734 0.55573 1.69204 -0.36896 -2.57057 3.06542 -0.05943 0.01244 -3.11241 -3.06870 0.06697 -0.00945 3.12621 3.06477 -0.06006 0.01268 -3.11215 -3.06801 0.06768 -0.00964 3.12604 -0.00336 3.12146 3.13973 -0.01864 -0.00344 3.12135 3.13982 -0.01857 -0.00271 -3.13821 -3.14014 0.00754 -0.00273 -3.13825 -3.14009 0.00758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.010452 0.002707 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.715022e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 20 22 21 23 10 11 22 36 37 23 38 39 22 40 23 41 12 14 20 13 15 21 16 18 17 19 16 24 17 25 18 26 19 27 28 29 30 31 32 33 34 35 1.9177 1.8554 1.9176 1.8555 1.4178 1.4179 1.3913 1.0187 1.018 1.3913 1.0187 1.018 1.3048 1.0363 1.3048 1.0363 1.4206 1.4189 1.5062 1.4207 1.4189 1.5063 1.4159 1.4116 1.4158 1.4115 1.4093 1.0959 1.4092 1.0959 1.4102 1.0968 1.4103 1.0968 1.0945 1.0945 1.094 1.094 1.1012 1.1042 1.1012 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 21 10 22 22 36 23 23 38 22 23 12 12 14 13 13 15 3 3 16 3 3 17 8 8 16 9 9 17 8 8 18 9 9 19 10 10 12 11 11 13 10 10 14 11 11 15 1 1 1 8 8 32 2 2 2 9 9 34 1 1 4 2 2 5 1 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 22 23 11 36 37 37 38 39 39 40 41 14 20 20 15 21 21 16 18 18 17 19 19 16 24 24 17 25 25 18 26 26 19 27 27 12 28 28 13 29 29 14 30 30 15 31 31 8 32 33 32 33 33 9 34 35 34 35 35 4 6 6 5 7 7 99.5687 99.5668 121.3424 121.1692 120.3175 118.51 121.1701 120.3169 118.5098 115.8215 115.8183 118.5251 120.1939 121.2752 118.5317 120.1897 121.2729 123.2243 115.8291 120.7674 123.1752 115.8692 120.772 121.1247 118.5496 120.3257 121.1157 118.548 120.3362 121.0559 119.6181 119.3256 121.0529 119.6205 119.3261 119.1786 120.3144 120.4999 119.1826 120.3012 120.5091 119.3426 118.9671 121.6895 119.3391 118.9709 121.6891 113.5947 104.0149 102.5552 112.8662 112.2001 110.8812 113.5917 104.0096 102.563 112.8655 112.2068 110.8753 110.6295 120.328 129.0417 110.6292 120.3247 129.0451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 20 20 23 23 23 21 21 11 11 10 10 36 36 37 37 38 38 39 39 40 40 41 41 14 14 20 20 12 12 20 20 12 12 12 14 14 14 15 15 21 21 13 13 21 21 13 13 13 15 15 15 3 3 18 18 3 3 16 16 3 3 19 19 3 3 17 17 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 20 20 20 22 22 21 21 21 23 23 10 10 11 11 22 22 22 22 23 23 23 23 22 22 23 23 12 12 12 12 14 14 14 14 20 20 20 20 20 20 13 13 13 13 15 15 15 15 21 21 21 21 21 21 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 32 33 4 6 9 34 35 5 7 16 18 17 19 1 6 1 6 2 7 2 7 1 4 2 5 16 24 16 24 18 26 18 26 1 32 33 1 32 33 17 25 17 25 19 27 19 27 2 34 35 2 34 35 12 28 12 28 14 30 14 30 13 29 13 29 15 31 15 31 10 28 10 28 11 29 11 29 10 30 10 30 11 31 11 99.7772 -137.1257 -21.534 -179.4671 0.8261 99.6984 -137.2108 -21.6244 -179.3232 0.9934 34.8668 -149.973 35.6295 -149.27 0.5418 -179.7841 179.8793 -0.4466 0.6642 -179.6876 -180.0044 -0.3562 178.6254 -1.0213 178.6451 -0.9734 -0.4822 179.4252 -179.6192 0.2882 0.6569 -179.5835 179.7841 -0.4562 -83.8668 158.0337 31.8835 97.0203 -21.0792 -147.2294 -0.4917 179.4093 -179.6387 0.2623 0.6705 -179.5755 179.8079 -0.4381 -83.8813 158.0287 31.8815 96.9955 -21.0945 -147.2417 175.6371 -3.4004 0.7076 -178.3299 -175.8264 3.8371 -0.538 179.1255 175.594 -3.4419 0.7254 -178.3104 -175.7792 3.8855 -0.5517 179.1131 -0.1889 178.8468 179.9054 -1.059 -0.1949 178.8389 179.9059 -1.0603 -0.1556 -179.8096 -179.916 0.43 -0.1579 -179.8132 -179.9126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 328.3273999999998 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4.629820 2.183311 2.783920 2.179354 3.836739 3.921278 4.594997 1.094471 2.821491 3.448645 3.791122 4.715831 5.936097 5.624995 6.563321 2.518177 4.388091 5.018030 5.524439 0.000000 6.240725 5.620110 2.755307 7.210616 6.611738 6.609236 5.159294 4.640263 3.456403 2.788997 2.183173 3.844707 2.179433 4.605361 3.921270 2.826241 1.094492 3.799306 3.448525 5.947423 4.715946 6.577337 5.623205 4.394915 2.518464 5.535431 5.018019 2.693342 0.000000 5.795202 9.258861 2.580056 8.065696 10.712940 7.105768 9.350927 3.462493 6.649923 2.164590 3.898389 3.918905 5.942888 2.192378 6.176752 3.439645 4.575004 1.094044 4.876214 4.739919 8.133661 7.027862 9.718514 5.014808 6.650231 2.522234 7.006222 4.338738 4.298068 0.000000 9.255434 5.794665 2.580941 10.714050 8.062463 9.342797 7.105365 6.643023 3.462485 3.894701 2.164560 5.935009 3.919011 6.171991 2.192440 4.568229 3.439632 4.873550 1.094042 8.125784 4.739963 9.715095 7.026220 6.641153 5.014897 7.002116 2.522310 4.290932 4.338587 4.828869 0.000000 2.431629 11.718841 6.249459 4.870671 12.311140 3.824853 11.499243 2.184113 9.819424 4.878857 7.311760 3.444290 8.779989 2.708668 9.680503 4.626723 7.465157 4.105101 8.510849 1.101173 11.212568 3.683463 11.748248 3.757597 9.135583 2.491077 10.616648 5.580755 6.735758 4.821857 8.631190 0.000000 2.411911 10.854323 6.252605 4.005471 11.222440 2.249307 10.719513 2.178270 9.324706 4.859973 7.081023 2.716559 8.296661 3.417155 9.284919 4.099706 7.108892 4.597892 8.245618 1.104204 10.629921 2.631024 10.828023 2.502017 8.585686 3.744570 10.214411 4.804632 6.414666 5.557048 8.461693 1.816213 0.000000 11.725843 2.431465 6.249659 12.322520 4.871460 11.493931 3.824879 9.818754 2.184157 7.311489 4.878856 8.774563 3.444339 9.684126 2.708685 7.458996 4.626701 8.515407 4.105222 11.211696 1.101183 11.752175 3.683887 9.126571 3.757516 10.622889 2.491091 6.724244 5.580852 8.639431 4.821986 11.996960 11.473005 0.000000 10.867162 2.411925 6.252600 11.239834 4.006111 10.720051 2.249455 9.328933 2.178384 7.082839 4.860110 8.295352 2.716666 9.292902 3.417230 7.105398 4.099821 8.253165 4.598096 10.634969 1.104185 10.837857 2.631475 8.580984 2.501959 10.225391 3.744596 6.404723 4.804928 8.472231 5.557249 11.479300 10.930904 1.816142 0.000000 2.713794 11.760862 8.717220 1.018725 11.259559 3.326214 10.568650 5.297727 10.599440 7.441453 9.098945 5.540424 9.252260 6.278868 11.131541 6.657167 8.415716 7.285942 10.457872 4.481906 11.593570 2.107310 11.005381 5.122488 8.997996 6.473393 12.199213 7.121076 7.394858 8.141434 11.064884 5.071792 4.548635 12.624669 11.468319 0.000000 3.658853 11.395718 9.072020 1.017966 10.672389 2.730399 10.359607 5.759094 10.608580 7.820536 9.321269 5.655853 9.335028 6.975861 11.171394 6.776094 8.620456 7.917717 10.591987 4.977145 11.513213 2.098078 10.619209 4.931932 9.055261 7.356189 12.194946 7.023362 7.697844 8.891369 11.216783 5.734955 4.664552 12.564908 11.449635 1.750436 0.000000 11.748790 2.713829 8.711259 11.252106 1.018725 10.543932 3.326231 10.582658 5.295255 9.088386 7.435943 9.232414 5.536695 11.119719 6.275843 8.398600 6.652036 10.449287 7.281506 11.574474 4.481769 10.990110 2.107307 8.973312 5.119457 12.188803 6.471386 7.374528 7.115776 11.060038 8.136896 12.605914 11.443340 5.072910 4.549415 11.759053 11.070823 0.000000 11.392611 3.658880 9.067775 10.674306 1.017968 10.344653 2.730432 10.599594 5.757514 9.314924 7.816829 9.322312 5.653307 11.166463 6.973923 8.608629 6.772588 10.588589 7.914830 11.503337 4.977032 10.613332 2.098061 9.038391 4.929808 12.191892 7.354904 7.682003 7.019752 11.216373 8.888413 12.555766 11.434640 5.735624 4.665121 11.080193 10.457070 1.750436 0.000000 3.697942 10.513414 7.942109 2.636773 10.127522 1.036310 10.094562 4.640740 9.752489 6.686551 8.270538 4.279246 8.661124 6.045582 10.077869 5.461290 7.855589 6.941943 9.401703 3.957696 10.759122 1.988568 10.096651 3.312688 8.624168 6.597136 11.015772 5.620133 7.128176 8.009273 9.877892 4.833083 3.193817 11.737730 10.935464 3.641750 2.526195 10.326986 10.112093 0.000000 10.525728 3.697951 7.939958 10.145574 2.636775 10.095250 1.036325 9.755772 4.640007 8.270396 6.684936 8.659004 4.277888 10.084152 6.044763 7.851006 5.459624 9.406802 6.940772 10.763862 3.957642 10.106578 1.988548 8.618885 3.311296 11.024976 6.596628 7.117511 5.618527 9.885207 8.008123 11.743802 10.935726 4.833436 3.194222 10.352826 10.128017 3.641755 2.526183 10.085739 0.000000 0.3030785 0.0800895 0.0665114 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 83156 LenC2= 12699 LenP2D= 38143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.47D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1708.94912045567 -1708.81337022846 0.135750227206 -1709.28717380475 -0.473803576287 -1709.27304629248 0.014127512272 -1709.42512651499 -0.152080222515 -1709.44138149218 -0.016254977185 -1709.44180632681 -0.000424834629 -1709.44213881873 -0.000332491920 -1709.44214465336 -0.000005834632 -1709.44231947784 -0.000174824485 -1709.44231951628 -0.000000038442 -1709.44231970843 -0.000000192142 -1709.44231989778 -0.000000189353 -1709.44231991574 -0.000000017964 -1709.44231991634 -0.000000000593 -1709.44231991624 0.000000000093 -1709.44231991636 -0.000000000115 -1709.44231992 17 1.704567010093e+03 -7.922852006842e+03 2.557864416201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.64450060e-02 -2.05123013e+00 -6.85818694e-03 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 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030093509 -0.008588522 0.028131020 0.029951073 -0.008693107 -0.028137031 0.011768087 0.039093654 -0.001769603 -0.002767251 -0.019833665 0.020081620 0.002638053 -0.019944459 -0.020069862 0.005614665 0.012850888 -0.015451693 -0.005628060 0.012865361 0.015472348 0.012277199 -0.012321573 0.003679432 -0.012484934 -0.012344773 -0.003664078 -0.005844827 0.001389919 0.002555431 -0.018751942 -0.013592359 0.000867806 -0.007389193 -0.002582133 -0.005321231 0.007796079 -0.001064469 0.004218255 0.001603811 0.007327503 0.004820447 0.000026806 0.006959216 -0.003828437 0.001218881 -0.017964406 -0.017936436 0.001863353 -0.011441964 0.013501742 0.010469971 0.012873505 0.011878454 -0.002407326 0.012991824 -0.009114043 0.009325863 0.019533797 -0.023802813 -0.009200458 0.019625455 0.023892258 0.011932602 0.000151286 -0.008439489 -0.011745893 0.000260088 0.008421731 0.001837606 -0.004771606 -0.003234238 -0.001688113 -0.004784124 0.003295751 0.005476519 0.000189524 0.002537162 -0.005338082 0.000332820 -0.002577425 -0.006882726 0.001054604 -0.000428626 0.006706675 0.000861654 0.000597261 -0.003493975 0.004766733 0.002794442 0.003264144 0.004787707 -0.002844622 0.005798427 -0.001869684 0.001678435 0.003517832 -0.005006318 -0.001770390 -0.005827921 -0.001871048 -0.001703830 -0.003516217 -0.005018685 0.001724552 -0.002029723 -0.002533958 0.003666067 0.002680912 0.000147510 -0.001924861 0.002072123 -0.002535951 -0.003714822 -0.002684223 0.000153409 0.001920745 0.013778275 -0.000702337 -0.008622791 -0.013844584 -0.000751316 0.008621361 0.039093654 0.010835203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1709.47922301245 -1709.47922838249 -0.000005370040 -1709.47922835425 0.000000028236 -1709.47922841462 -0.000000060366 -1709.47922842710 -0.000000012486 -1709.47922842819 -0.000000001090 -1709.47922842823 -0.000000000033 -1709.47922842822 0.000000000011 -1709.47922843 8 1.702784583563e+03 -7.921132039592e+03 2.558532266066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74106 1.22733 0.97792 1.00816 1.07942 0.85010 1.81000 1.78837 1.79668 0.20964 0.21232 0.21161 0.84063 0.57232 0.67134 0.94702 0.32501 0.59651 0.74106 1.22733 0.97793 1.00816 1.07943 0.85009 1.81004 1.78838 1.79664 0.20963 0.21232 0.21161 0.84105 0.57234 0.67091 0.94775 0.32513 0.59557 1.13226 0.85941 0.93899 0.90770 0.96263 1.17953 1.30804 0.16375 0.37821 0.47386 1.15909 0.83139 0.81981 0.70855 1.20640 0.95262 0.98760 0.53680 0.17266 0.22763 1.15909 0.83139 0.81981 0.70855 1.20724 0.95258 0.98681 0.53800 0.17261 0.22645 1.15970 0.83057 0.87305 0.76316 0.95706 1.05223 0.94058 0.37509 0.24854 0.14600 1.15970 0.83057 0.87306 0.76318 0.95700 1.05257 0.94028 0.37559 0.24931 0.14472 1.17439 0.81405 0.75558 0.36707 0.89110 0.87547 0.82030 -0.20510 -0.11906 0.07065 1.17439 0.81405 0.75561 0.36717 0.89089 0.87516 0.82069 -0.20407 -0.11803 0.06858 1.17447 0.81403 0.77466 0.32874 0.78327 0.88543 0.85839 -0.06710 0.02006 0.09483 1.17447 0.81403 0.77460 0.32897 0.78318 0.88504 0.85902 -0.06619 0.02064 0.09298 1.17440 0.81400 0.75371 0.57211 0.90119 0.90181 0.80307 0.01295 0.20131 0.21565 1.17440 0.81400 0.75372 0.57198 0.90090 0.90136 0.80386 0.01341 0.20140 0.21500 1.17440 0.81406 0.75318 0.54935 0.92122 0.88247 0.80385 0.16567 0.11249 0.20836 1.17440 0.81406 0.75317 0.54937 0.92083 0.88213 0.80458 0.16564 0.11269 0.20814 1.17433 0.81409 0.74925 0.52632 0.93604 0.87879 0.81796 0.13082 0.10740 0.21849 1.17433 0.81409 0.74928 0.52648 0.93563 0.87859 0.81843 0.13083 0.10787 0.21827 1.17435 0.81409 0.74911 0.55418 0.90392 0.90547 0.81881 0.04216 0.20473 0.21996 1.17435 0.81409 0.74916 0.55422 0.90379 0.90517 0.81911 0.04257 0.20501 0.21931 1.17433 0.81410 0.71451 0.90911 0.90990 0.86712 0.86950 0.19161 0.21185 0.22334 1.17433 0.81410 0.71450 0.90914 0.91003 0.86657 0.86997 0.19164 0.21136 0.22385 1.17454 0.81448 0.77670 0.37164 0.77852 0.83692 0.88835 0.21514 0.14359 0.06473 1.17454 0.81448 0.77670 0.37165 0.77818 0.83678 0.88882 0.21555 0.14361 0.06424 0.51069 0.21631 0.51069 0.21630 0.51594 0.25071 0.51593 0.25069 0.51261 0.22168 0.51261 0.22164 0.51190 0.23363 0.51190 0.23359 0.51092 0.21763 0.49602 0.17502 0.51091 0.21761 0.49603 0.17494 0.48927 0.18082 0.49204 0.19006 0.48927 0.18081 0.49203 0.19004 0.50063 0.27137 0.50062 0.27135 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 41 S S O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.134564 0.134657 -0.304395 -0.602543 -0.602536 -0.345991 -0.345979 0.555543 0.555549 0.333210 0.333272 -0.350214 -0.350029 -0.385055 -0.385022 -0.353493 -0.353791 -0.386765 -0.386763 -0.885379 -0.885475 -0.064615 -0.064545 0.273004 0.273010 0.233358 0.233383 0.265713 0.265752 0.254475 0.254519 0.271443 0.328952 0.271479 0.329030 0.329904 0.317905 0.329921 0.317927 0.227999 0.228021 0.00000 2.40474102e-03 -2.59998729e+00 -1.27823600e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0061 -6.6085 -0.0032 6.6085 -142.4194 -105.0931 -150.2946 -0.0450 11.0333 -0.0478 -9.8171 27.5093 -17.6922 -0.0450 11.0333 -0.0478 1.5140 -167.7156 0.0236 0.2780 -90.6215 0.2433 0.0344 -7.3168 -0.1294 -19.1823 -16285.6217 -2808.9749 -715.1559 -7.2418 -183.2228 -0.4417 -1.4107 -417.1263 -1.5133 -2069.6117 -2730.0713 -645.8220 -2.9894 66.9020 -0.3985 0 -1709.4792284 4.726E-9 1.071E-5 -7.2987369,20.4524811,-13.1537443,-0.0334642,8.2030234,-0.0355501 C01 [X(C16H18N4O1S2)] 0.0024047 -2.5999873 -0.0012782 @ 0.000002369 -0.000015235 -0.000005856 0.000007187 -0.000025461 0.000006772 -0.000008372 0.000022805 -0.000037809 -0.000002546 0.000002299 0.000000775 0.000006937 0.000002222 0.000001323 0.000000976 -0.000007993 -0.000013429 0.000005791 -0.000024003 0.000004925 0.000017100 0.000005000 0.000006961 -0.000023817 -0.000013455 0.000002601 0.000016847 -0.000022774 0.000025313 -0.000004027 -0.000024297 0.000017117 -0.000004273 -0.000008765 -0.000010515 -0.000014437 0.000005391 -0.000008215 -0.000001247 -0.000005128 0.000002171 0.000015204 0.000004227 -0.000003740 -0.000003802 0.000016201 -0.000002450 0.000008407 -0.000001633 0.000003200 -0.000007701 0.000001392 0.000004270 -0.000001353 0.000008406 -0.000000376 -0.000020269 0.000010582 0.000000766 0.000013807 0.000035715 -0.000011765 0.000001444 0.000014534 0.000028255 -0.000021301 0.000024147 -0.000020758 0.000003765 0.000001411 0.000003706 0.000004653 -0.000000658 0.000001441 0.000000414 0.000001149 0.000001633 -0.000000924 -0.000000806 -0.000002054 -0.000002798 0.000001694 0.000000973 0.000000631 0.000000286 -0.000003047 0.000002334 0.000000599 -0.000001751 -0.000002267 0.000001208 0.000001709 0.000004228 -0.000000922 0.000000344 0.000002479 -0.000003112 -0.000001623 0.000002148 -0.000001724 0.000001949 0.000000476 -0.000016175 0.000008428 0.000001358 -0.000003007 0.000002412 -0.000000476 0.000001203 -0.000001732 -0.000001775 -0.000002625 -0.000003049 0.000002476 0.000002030 0.000000525 0.000000969 0.000002298 0.000003685 -0.000000614 0.000012975 -0.000003084 328.3273999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,23,6,4,7,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:41SSONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s1s8;s2s9;s1s4s6;s2s5s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000113304 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18N4OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.3273999999998 0 1 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,23,6,4,7,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:41SSONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s1s8;s2s9;s1s4s6;s2s5s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25404.inp" -scrdir="/scratch/" chk=000113304-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 000113304 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 32 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000082 0.000024 0.129495 0.027056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.163637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.3359677226 282 648 282 91 91 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 41 41 41 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 0 328.3273999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,23,6,4,7,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:41SSONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s1s8;s2s9;s1s4s6;s2s5s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.206624 0.000000 6.783592 6.783312 0.000000 2.682801 11.334456 8.453419 0.000000 11.329466 2.682825 8.448995 10.824690 0.000000 2.755005 10.469935 7.261452 2.434196 10.302124 0.000000 10.481631 2.755003 7.260606 10.319245 2.434220 10.052052 0.000000 2.873758 9.561421 4.247793 4.984366 10.286435 3.694829 9.434772 0.000000 9.567694 2.873661 4.247745 10.297201 4.982545 9.431617 3.694596 7.642061 0.000000 5.404576 7.496686 1.417825 7.161906 8.803850 5.942139 7.720591 2.833953 5.188572 0.000000 7.499740 5.404060 1.417894 8.811071 7.157878 7.719919 5.941590 5.188699 2.833831 2.472246 0.000000 3.614518 8.310800 3.758211 5.063788 8.984606 3.532993 8.308340 1.420627 6.619389 2.436452 4.405568 0.000000 8.320764 3.614557 3.757888 8.999050 5.060963 8.310384 3.532608 6.623473 1.420687 4.407367 2.436454 5.631988 0.000000 3.760676 9.781654 3.697222 6.129617 10.787968 5.082904 9.692878 1.418919 7.537591 2.435620 4.869004 2.440643 6.593200 0.000000 9.783650 3.760284 3.697610 10.794370 6.127428 9.686479 5.082577 7.534225 1.418881 4.867330 2.435573 6.586675 2.440745 7.289022 0.000000 4.852611 7.177494 2.492933 6.230526 8.159615 4.823026 7.374521 2.464542 5.308310 1.415860 3.017804 1.409274 4.425701 2.826986 5.192476 0.000000 7.186574 4.852395 2.492402 8.172783 6.226718 7.378616 4.822553 5.313540 2.464451 3.020529 1.415843 4.427934 1.409235 5.199143 2.826960 3.184748 0.000000 4.962092 8.847998 2.397258 7.128614 10.121831 6.058725 8.912766 2.463022 6.421998 1.411606 3.663346 2.825136 5.602806 1.410198 6.062799 2.458070 4.194727 0.000000 8.847979 4.961638 2.397775 10.126224 7.125428 8.907050 6.058333 6.417938 2.463016 3.661058 1.411528 5.596681 2.825245 6.061222 1.410272 4.188644 2.458044 4.794328 0.000000 1.917667 10.795870 5.753568 4.158684 11.279764 2.934537 10.540313 1.506236 9.034215 4.340139 6.671000 2.537570 7.960105 2.549737 8.990546 3.839247 6.701345 3.847393 7.903307 0.000000 10.803301 1.917565 5.753578 11.291771 4.158561 10.536167 2.934440 9.034218 1.506287 6.670909 4.340070 7.955404 2.537613 8.994495 2.549721 6.695616 3.839200 7.907918 3.847441 10.383192 0.000000 1.855423 10.855285 7.451289 1.391324 10.634097 1.304808 10.140118 3.756811 9.662429 6.105987 7.933506 3.880607 8.430746 4.998649 10.002712 5.158394 7.477223 6.049568 9.222175 2.881487 10.767917 0.000000 10.857874 1.855467 7.449013 10.641950 1.391310 10.130896 1.304810 9.657992 3.755808 7.930120 6.103895 8.421969 3.879081 10.002189 4.997462 7.468257 5.156431 9.222598 6.047929 10.763178 2.881401 10.381478 0.000000 3.577612 8.369678 4.662859 4.484662 8.767048 2.707045 8.338920 2.169660 7.022187 3.435085 5.112971 1.095939 6.025919 3.428696 7.101978 2.178714 4.980870 3.920993 6.244794 2.723141 8.253632 3.307428 8.366957 0.000000 8.383589 3.577934 4.662432 8.785835 4.482318 8.344279 2.706753 7.029092 2.169684 5.115839 3.435129 6.028253 1.095923 7.111003 3.428740 4.980208 2.178777 6.252495 3.921085 8.261768 2.723110 8.379585 3.306192 6.304511 0.000000 3.852653 10.821368 4.564915 6.439330 11.832936 5.584926 10.658936 2.180496 8.497207 3.427355 5.800808 3.437095 7.551632 1.096798 8.218617 3.923771 6.154237 2.169490 6.960515 2.763194 9.958484 5.359006 11.023865 4.336095 8.053765 0.000000 10.821554 3.852238 4.565466 11.837536 6.437881 10.649797 5.584671 8.491817 2.180488 5.798322 3.427311 7.543246 3.437197 8.216995 1.096798 6.146448 3.923746 6.961007 2.169562 9.952066 2.763183 11.022194 5.358210 8.042583 4.336126 9.127423 0.000000 5.620025 6.227324 2.756435 6.615602 7.193410 5.159497 6.599073 3.456373 4.629820 2.183311 2.783919 2.179354 3.836740 3.921278 4.594996 1.094471 2.821490 3.448645 3.791122 4.715832 5.936098 5.624995 6.563321 2.518177 4.388090 5.018029 5.524439 0.000000 6.240725 5.620110 2.755307 7.210616 6.611738 6.609235 5.159294 4.640263 3.456403 2.788996 2.183173 3.844706 2.179433 4.605361 3.921269 2.826240 1.094493 3.799306 3.448525 5.947423 4.715947 6.577337 5.623205 4.394915 2.518463 5.535430 5.018020 2.693342 0.000000 5.795202 9.258861 2.580057 8.065696 10.712940 7.105768 9.350927 3.462493 6.649924 2.164591 3.898390 3.918904 5.942889 2.192379 6.176752 3.439645 4.575005 1.094044 4.876215 4.739918 8.133662 7.027862 9.718515 5.014808 6.650231 2.522233 7.006222 4.338737 4.298068 0.000000 9.255434 5.794665 2.580941 10.714050 8.062464 9.342797 7.105365 6.643024 3.462486 3.894701 2.164561 5.935009 3.919011 6.171991 2.192440 4.568229 3.439632 4.873550 1.094043 8.125784 4.739963 9.715095 7.026221 6.641153 5.014897 7.002116 2.522310 4.290932 4.338588 4.828870 0.000000 2.431629 11.718841 6.249459 4.870672 12.311140 3.824853 11.499243 2.184113 9.819424 4.878857 7.311761 3.444290 8.779989 2.708667 9.680503 4.626723 7.465158 4.105101 8.510850 1.101173 11.212569 3.683463 11.748249 3.757597 9.135583 2.491077 10.616649 5.580756 6.735758 4.821857 8.631190 0.000000 2.411911 10.854323 6.252605 4.005471 11.222440 2.249306 10.719512 2.178271 9.324706 4.859974 7.081024 2.716559 8.296661 3.417155 9.284919 4.099706 7.108893 4.597892 8.245618 1.104204 10.629921 2.631024 10.828024 2.502017 8.585685 3.744570 10.214411 4.804632 6.414665 5.557049 8.461693 1.816214 0.000000 11.725844 2.431465 6.249659 12.322521 4.871460 11.493932 3.824879 9.818755 2.184157 7.311489 4.878856 8.774564 3.444339 9.684126 2.708686 7.458997 4.626701 8.515407 4.105222 11.211697 1.101182 11.752176 3.683888 9.126572 3.757517 10.622890 2.491092 6.724244 5.580852 8.639432 4.821988 11.996960 11.473005 0.000000 10.867162 2.411925 6.252600 11.239834 4.006111 10.720051 2.249456 9.328933 2.178384 7.082839 4.860110 8.295352 2.716666 9.292903 3.417230 7.105398 4.099820 8.253165 4.598095 10.634969 1.104185 10.837857 2.631476 8.580984 2.501960 10.225391 3.744597 6.404723 4.804929 8.472231 5.557250 11.479300 10.930904 1.816142 0.000000 2.713794 11.760862 8.717220 1.018725 11.259558 3.326213 10.568650 5.297728 10.599440 7.441454 9.098945 5.540425 9.252260 6.278868 11.131541 6.657167 8.415717 7.285942 10.457872 4.481906 11.593571 2.107310 11.005381 5.122488 8.997996 6.473393 12.199213 7.121077 7.394858 8.141434 11.064884 5.071792 4.548635 12.624669 11.468319 0.000000 3.658852 11.395718 9.072020 1.017965 10.672389 2.730398 10.359607 5.759094 10.608580 7.820536 9.321269 5.655853 9.335028 6.975861 11.171393 6.776094 8.620456 7.917716 10.591988 4.977144 11.513214 2.098077 10.619209 4.931932 9.055260 7.356188 12.194946 7.023362 7.697843 8.891368 11.216784 5.734955 4.664551 12.564908 11.449635 1.750436 0.000000 11.748791 2.713830 8.711259 11.252107 1.018725 10.543932 3.326231 10.582659 5.295255 9.088386 7.435944 9.232415 5.536695 11.119720 6.275844 8.398600 6.652036 10.449288 7.281506 11.574475 4.481769 10.990111 2.107307 8.973313 5.119458 12.188804 6.471386 7.374529 7.115777 11.060039 8.136897 12.605915 11.443341 5.072910 4.549415 11.759053 11.070824 0.000000 11.392611 3.658881 9.067775 10.674306 1.017968 10.344653 2.730432 10.599594 5.757514 9.314924 7.816829 9.322312 5.653307 11.166463 6.973923 8.608629 6.772587 10.588589 7.914830 11.503337 4.977032 10.613332 2.098061 9.038391 4.929808 12.191892 7.354905 7.682003 7.019752 11.216373 8.888413 12.555766 11.434640 5.735624 4.665121 11.080192 10.457070 1.750436 0.000000 3.697941 10.513414 7.942109 2.636773 10.127522 1.036311 10.094562 4.640741 9.752490 6.686552 8.270539 4.279247 8.661125 6.045582 10.077869 5.461290 7.855589 6.941944 9.401703 3.957696 10.759123 1.988568 10.096652 3.312689 8.624168 6.597136 11.015772 5.620134 7.128176 8.009274 9.877893 4.833084 3.193817 11.737731 10.935465 3.641750 2.526195 10.326987 10.112093 0.000000 10.525729 3.697951 7.939958 10.145574 2.636774 10.095250 1.036325 9.755773 4.640007 8.270396 6.684936 8.659005 4.277887 10.084153 6.044764 7.851007 5.459624 9.406802 6.940772 10.763863 3.957643 10.106578 1.988547 8.618885 3.311296 11.024976 6.596629 7.117511 5.618528 9.885207 8.008124 11.743803 10.935727 4.833436 3.194223 10.352827 10.128018 3.641756 2.526182 10.085739 0.000000 C16H18N4OS2 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 0 328.3273999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,23,6,4,7,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:41SSONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s1s8;s2s9;s1s4s6;s2s5s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030785 0.0800895 0.0665114 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= 16653 NPrTT= 83156 LenC2= 12699 LenP2D= 38143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.47D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1709.01389500945 -1708.74223249240 0.271662517050 -1709.32167090719 -0.579438414794 -1709.31595387582 0.005717031368 -1709.43003995976 -0.114086083932 -1709.47756824424 -0.047528284485 -1709.47879079489 -0.001222550650 -1709.47905750875 -0.000266713858 -1709.47909083078 -0.000033322032 -1709.47909412500 -0.000003294217 -1709.47920728066 -0.000113155665 -1709.47921194545 -0.000004664789 -1709.47921089931 0.000001046136 -1709.47921217845 -0.000001279131 -1709.47921218890 -0.000000010453 -1709.47921218979 -0.000000000887 -1709.47921218990 -0.000000000120 -1709.47921218995 -0.000000000044 -1709.47921219 18 1.702784683239e+03 -7.921132294655e+03 2.558532431503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.80D+02 1.55D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.34D+02 1.93D+00. 123 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.19D-01 6.29D-02. 123 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.59D-04 1.31D-03. 89 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 5.67D-08 1.51D-05. 10 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 6.00D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.15D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.930 0.011 277.590 -24.587 0.065 173.617 498.143 0.128 510.932 -80.571 0.022 376.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4596.100S Tue Aug 8 20:18:16 2017 -88.08225 -88.08217 -18.79565 -14.02769 -14.02764 -13.97424 -13.97418 -10.00043 -10.00037 -9.96233 -9.96231 -9.92078 -9.92070 -9.90925 -9.90910 -9.90431 -9.90421 -9.90239 -9.90227 -9.90152 -9.90140 -9.89922 -9.89911 -7.68354 -7.68346 -5.70690 -5.70683 -5.70177 -5.70170 -5.69287 -5.69279 -0.97582 -0.87658 -0.87653 -0.78906 -0.78887 -0.78212 -0.77195 -0.72408 -0.71332 -0.67942 -0.67620 -0.67239 -0.65805 -0.61384 -0.59256 -0.55641 -0.55564 -0.54289 -0.53210 -0.52008 -0.50851 -0.49276 -0.49266 -0.48613 -0.47392 -0.47374 -0.43801 -0.42418 -0.42394 -0.41387 -0.39250 -0.38538 -0.37882 -0.37621 -0.37157 -0.36965 -0.35903 -0.35716 -0.34614 -0.34525 -0.33786 -0.33432 -0.32564 -0.31693 -0.30894 -0.30664 -0.29514 -0.29021 -0.27769 -0.26888 -0.22645 -0.22222 -0.22001 -0.21919 -0.21628 -0.21607 -0.21322 -0.19702 -0.19372 -0.18052 -0.04863 -0.03975 -0.03545 -0.03049 -0.00459 -0.00453 0.00679 0.00992 0.02072 0.02350 0.06303 0.06443 0.07174 0.09605 0.09716 0.10382 0.10651 0.10808 0.11351 0.11447 0.12152 0.14012 0.14088 0.15282 0.15509 0.15687 0.16042 0.16392 0.16427 0.16568 0.17528 0.18487 0.18734 0.21178 0.21752 0.21979 0.22193 0.22713 0.23253 0.24920 0.26754 0.26899 0.28497 0.28995 0.29405 0.30007 0.30089 0.30807 0.31261 0.31543 0.32196 0.32523 0.33092 0.33619 0.34358 0.34568 0.34998 0.35133 0.36427 0.36467 0.37102 0.37230 0.37633 0.37873 0.38673 0.39323 0.39617 0.39723 0.40018 0.40361 0.41757 0.41997 0.42707 0.43156 0.43315 0.43488 0.43786 0.44009 0.44606 0.44983 0.45791 0.46547 0.47009 0.47972 0.48792 0.49829 0.51194 0.51436 0.53119 0.53780 0.54054 0.54080 0.54630 0.56292 0.57301 0.58506 0.58681 0.61186 0.61477 0.62415 0.62759 0.64131 0.64210 0.64760 0.64979 0.66217 0.67821 0.68733 0.70248 0.71746 0.72596 0.74717 0.75165 0.77116 0.78088 0.79106 0.79339 0.79798 0.84008 0.84529 0.85033 0.85611 0.89364 0.90919 0.91845 0.92033 0.93204 0.93715 0.93807 0.95029 0.97164 0.98001 1.00211 1.00474 1.01849 1.02871 1.04575 1.05171 1.06819 1.06984 1.07570 1.07750 1.14294 1.14539 1.16031 1.19543 1.23078 1.26642 1.26699 1.29587 1.29851 1.31675 1.31713 1.38022 1.40568 1.41445 1.41997 1.48602 1.48819 1.81867 5.14415 5.14552 5.14965 5.15077 5.23349 5.23434 7.40432 7.40789 22.29285 22.32195 22.38274 22.38381 22.52255 22.52640 22.58153 22.58251 22.60709 22.60719 22.66666 22.66687 22.69645 22.72621 22.78650 22.78768 31.42856 31.42882 31.51651 31.51723 41.58483 191.64706 191.65042 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 41 S S O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.134654 0.134743 -0.304372 -0.602521 -0.602518 -0.345984 -0.345982 0.555514 0.555506 0.333131 0.333191 -0.350278 -0.350083 -0.384972 -0.384941 -0.353392 -0.353679 -0.386819 -0.386815 -0.885403 -0.885494 -0.064727 -0.064643 0.273019 0.273020 0.233359 0.233386 0.265733 0.265770 0.254474 0.254517 0.271457 0.328957 0.271492 0.329034 0.329903 0.317904 0.329921 0.317927 0.227994 0.228016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S O N N N N C C C C C C C C C C C C C C C C 0.134654 0.134743 -0.304372 0.045286 0.045330 -0.117990 -0.117965 0.555514 0.555506 0.333131 0.333191 -0.077259 -0.077063 -0.151613 -0.151554 -0.087659 -0.087909 -0.132345 -0.132298 -0.284989 -0.284967 -0.064727 -0.064643 0.00000 -1.86408980e-03 2.59975630e+00 8.48557047e-04 3.17929802e+02 1.08756404e-02 2.77590483e+02 -2.45874964e+01 6.53354472e-02 1.73616543e+02 -5.5494 -2.2313 0.0012 0.0018 0.0018 0.5639 9.0438 15.1323 15.3522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9604 15.1175 15.3286 22.5587 36.4798 39.3235 44.2258 48.2986 68.5294 80.4712 106.2634 164.8211 174.6813 180.6372 195.7825 267.1010 282.8652 318.2788 329.6982 332.9608 340.4098 353.2274 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