Gaussian 09 GINC-KIMIK2032 CBGUSER 000264524 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.3013999999998 0 1 AuxInfo=1/0/N:21,22,10,11,12,13,14,15,16,17,19,18,20,7,9,6,8,5,4,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,19.1,21.1/rA:41SS1OO1NNNNN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;s3s10;s3s11;s1s12;s7;s6s9s16;s1s7s9;s4s8s16;s2s6s8;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10329.inp" -scrdir="/scratch/" chk=000264524.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264524 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 16 14 14 14 14 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 2 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 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 R43 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 21 21 21 22 22 22 15 18 20 13 14 19 10 11 12 17 20 21 16 18 35 19 20 22 17 18 13 23 24 14 25 26 15 27 28 29 30 31 32 33 34 17 19 36 37 38 39 40 41 1.8126 1.7377 1.6638 1.4423 1.4417 1.2122 1.5006 1.5003 1.5013 1.3962 1.4028 1.4841 1.4068 1.3864 1.0079 1.4497 1.3993 1.4901 1.3939 1.372 1.5367 1.1118 1.1107 1.5378 1.1107 1.1113 1.5288 1.1143 1.1127 1.1042 1.104 1.104 1.1044 1.1127 1.1097 1.4227 1.4433 1.1075 1.1045 1.1074 1.1056 1.1056 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 15 13 10 10 11 17 17 20 16 16 18 19 19 20 17 5 5 5 13 13 23 5 5 5 14 14 25 5 5 5 15 15 27 3 3 3 10 10 29 3 3 3 11 11 31 1 1 1 12 12 33 7 7 17 6 6 9 1 1 7 4 4 8 2 2 6 6 6 6 36 36 37 8 8 8 39 39 40 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 14 11 12 12 20 21 21 18 35 35 20 22 22 18 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 17 19 19 9 16 16 7 9 9 8 16 16 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 104.2314 112.2862 109.803 111.0348 111.127 119.2571 120.483 120.2598 106.2194 124.4346 129.3459 125.5736 117.0599 117.3665 104.5553 108.5389 112.8496 108.5396 109.7771 110.019 107.0897 108.4399 108.4986 112.9598 109.678 109.7229 107.5024 106.9098 113.2109 109.6015 110.4919 110.2334 106.4146 110.4647 109.003 102.409 111.8335 112.2771 110.4258 110.6184 102.4278 109.0096 112.2015 111.7223 110.45 110.2516 106.4704 110.9716 111.1615 111.4306 106.3845 106.054 130.0636 123.8824 129.2895 120.3365 110.3739 121.2056 125.9973 112.797 120.4179 128.0739 111.5082 119.0271 121.5308 119.4421 110.5091 110.4338 110.5102 108.671 107.9292 108.717 110.7896 110.7907 109.8226 108.3285 108.5183 108.5227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 18 18 18 15 15 14 14 14 13 13 13 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 20 20 21 21 17 17 21 21 17 17 17 20 20 20 18 18 35 35 16 16 35 35 20 20 22 22 19 19 22 22 19 19 19 20 20 20 18 18 17 17 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 19 19 7 7 17 17 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 15 15 15 18 18 13 13 13 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 20 20 20 20 21 21 21 21 21 21 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 17 17 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 12 33 34 7 9 10 29 30 11 31 32 13 23 24 13 23 24 14 25 26 14 25 26 15 27 28 15 27 28 9 16 9 16 2 8 2 8 36 37 38 36 37 38 17 19 17 19 1 9 1 9 4 16 4 16 2 6 2 6 39 40 41 39 40 41 6 16 1 7 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 1 33 34 1 33 34 1 33 34 6 9 6 9 4 8 4 8 79.7591 -159.5551 -44.1927 175.142 -4.9512 58.609 -64.6459 178.3719 -58.5939 -178.3511 64.6269 59.3008 -62.6089 178.8582 -177.4066 60.6838 -57.8491 -59.1398 -178.2082 62.7036 177.6218 58.5534 -60.5348 86.5605 -35.3427 -153.9691 -150.9104 87.1864 -31.44 -179.8463 0.0298 0.2542 -179.8697 179.9733 0.015 -0.127 179.9147 120.3733 0.1007 -120.2301 -59.5251 -179.7978 59.8714 0.1807 -179.8444 -179.9329 0.0419 179.8119 -0.1064 -0.067 -179.9852 179.9606 -0.0194 -0.0641 179.9559 -179.9769 -0.0197 0.0478 -179.995 -119.8614 119.8775 0.005 60.116 -60.1451 179.9824 -179.9791 0.1349 -179.9303 -0.0168 -58.0815 63.5143 -171.7062 65.6858 -172.7184 -47.9389 -176.7089 -55.1131 69.6664 57.9384 171.6356 -63.6972 176.2612 -70.0416 54.6256 -65.8659 47.8313 172.4985 171.0892 53.2576 -65.2248 -65.3124 176.856 58.3737 52.0274 -65.8042 175.7134 179.9016 -0.2006 -0.0752 179.8226 0.1172 -179.9046 -179.9119 0.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 246 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= 15931 NPrTT= 79123 LenC2= 12782 LenP2D= 38866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.34D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00370 0.00500 0.00564 0.00574 0.00700 0.00757 0.01007 0.01073 0.01209 0.01229 0.01318 0.01587 0.01621 0.01662 0.01687 0.01711 0.01737 0.01752 0.01853 0.02590 0.03082 0.04197 0.04323 0.04394 0.04872 0.04974 0.05039 0.05432 0.05457 0.05660 0.05744 0.06212 0.06274 0.07381 0.07434 0.07565 0.07590 0.08323 0.08703 0.08767 0.08836 0.09028 0.10793 0.11341 0.11589 0.11688 0.12448 0.13226 0.13659 0.15001 0.15735 0.15986 0.15998 0.16001 0.16005 0.16007 0.16045 0.16234 0.17935 0.19712 0.20907 0.21719 0.23032 0.24182 0.24896 0.24985 0.25000 0.25000 0.25004 0.25091 0.25409 0.26332 0.27533 0.27605 0.28813 0.29044 0.29865 0.30503 0.30908 0.31555 0.32108 0.32307 0.32389 0.32444 0.32456 0.32468 0.32536 0.32592 0.32678 0.32869 0.32892 0.32930 0.33072 0.33082 0.33206 0.33220 0.33226 0.33247 0.33295 0.33659 0.34418 0.36476 0.37294 0.38220 0.38453 0.39036 0.41150 0.41737 0.44530 0.44663 0.45250 0.46450 0.46961 0.47172 0.49339 0.93214 RFO step: Lambda=-4.86226231D-07. 1 2 3 0.00160648 0.00000183 0.00000000 0.00000074 0.00000011 0.00000011 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 R43 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 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.59661 3.39419 3.24617 2.78279 2.78230 2.39709 2.81078 2.80788 2.79668 2.62166 2.66275 2.79284 2.64930 2.62117 1.92772 2.74185 2.67400 2.80039 2.63013 2.57211 2.90492 2.11397 2.08926 2.90703 2.09068 2.11344 2.90940 2.10540 2.08885 2.10017 2.08345 2.08336 2.10030 2.08137 2.07897 2.64505 2.70726 2.08330 2.07917 2.08305 2.08288 2.08301 2.07839 1.72676 1.91491 1.92963 1.97788 1.99149 2.09315 2.09268 2.09735 1.86745 2.18214 2.23359 2.20960 2.02168 2.05191 1.81921 1.91589 1.93633 1.91174 1.90538 1.91482 1.87929 1.91274 1.90349 1.94924 1.90892 1.90193 1.88705 1.90461 1.96231 1.90125 1.91350 1.90584 1.87551 1.93794 1.91540 1.84048 1.91213 1.94144 1.91536 1.93998 1.84182 1.91468 1.94095 1.90981 1.91565 1.95820 1.82548 1.85134 1.94895 1.95563 1.91752 1.83483 2.28167 2.16668 2.21959 2.11570 1.94790 2.12844 2.19927 1.95538 2.14150 2.20381 1.93788 2.10711 2.13272 2.04335 1.91896 1.87602 1.91792 1.93345 1.88314 1.93467 1.91770 1.91883 1.87101 1.88573 1.93608 1.93478 1.40324 -2.76431 -0.73742 -3.09770 0.05936 1.01532 -1.10126 3.12007 -1.01754 -3.12364 1.09697 1.00335 -1.10405 3.10682 -3.01882 1.15697 -0.91535 -1.00248 -3.09170 1.10687 3.02698 0.93776 -1.14685 1.47965 -0.64732 -2.72420 -2.57431 1.58190 -0.49498 3.13957 -0.00478 -0.00032 3.13851 -3.13846 0.00252 0.00143 -3.14078 2.08717 -0.01886 -2.12576 -1.05272 3.12444 1.01753 -0.00270 3.14055 -3.13955 0.00370 -3.12532 0.00278 0.01135 3.13944 3.14004 -0.00380 -0.00156 3.13778 -3.14024 0.00198 0.00136 -3.13960 -2.11027 2.09970 -0.00483 1.03131 -1.04190 3.13676 3.13884 -0.00022 3.12585 -0.00159 -1.01122 1.10728 -3.05518 1.11478 -3.04990 -0.92917 -3.11283 -0.99433 1.12640 1.01342 3.06002 -1.10395 3.09931 -1.13727 0.98195 -1.12435 0.92225 3.04147 -3.07349 1.16665 -0.99301 -0.91728 -2.96032 1.16320 1.13323 -0.90982 -3.06948 -3.13738 0.00185 0.00270 -3.14126 -0.00286 3.14108 3.14067 0.00142 -0.00006 0.00019 0.00011 0.00002 0.00001 0.00028 -0.00002 -0.00006 -0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00009 -0.00006 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00006 -0.00005 0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00004 -0.00001 0.00007 -0.00010 0.00003 -0.00001 -0.00002 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0.00002 0.00019 0.00006 0.00000 -0.00013 0.00006 -0.00003 0.00008 0.00000 0.00008 -0.00006 0.00004 0.00017 -0.00008 -0.00008 0.00008 -0.00004 -0.00003 0.00006 -0.00008 0.00004 0.00000 -0.00015 0.00003 -0.00005 -0.00002 0.00002 0.00001 -0.00004 -0.00010 -0.00027 0.00057 0.00042 0.00112 -0.00014 0.00028 -0.00014 -0.00008 0.00016 -0.00007 -0.00005 0.00003 0.00002 -0.00002 -0.00006 -0.00019 -0.00003 -0.00004 0.00009 0.00024 -0.00016 0.00019 0.00006 -0.00020 -0.00003 0.00014 -0.00076 0.00013 0.00036 0.00002 0.00029 -0.00001 0.00006 -0.00009 0.00016 0.00001 -0.00001 -0.00012 0.00008 0.00022 -0.00006 -0.00002 -0.00018 -0.00003 0.00048 0.00042 -0.00002 -0.00008 -0.00079 0.00008 0.00003 -0.00005 0.00002 -0.00017 0.00014 0.00003 0.00008 -0.00013 0.00004 -0.00013 0.00019 -0.00006 0.00000 -0.00009 0.00009 -0.00004 -0.00010 -0.00007 0.00007 -0.00005 0.00019 -0.00004 -0.00002 -0.00005 -0.00013 0.00006 0.00018 -0.00058 -0.00015 0.00012 0.00052 0.00197 0.00031 0.00033 0.00043 -0.00045 -0.00060 -0.00066 -0.00053 -0.00032 -0.00048 0.00186 0.00208 0.00191 0.00047 0.00069 0.00036 -0.00157 -0.00134 -0.00168 0.00200 0.00243 0.00212 0.00418 0.00461 0.00431 -0.00006 -0.00003 0.00017 0.00020 -0.00022 0.00046 -0.00045 0.00023 -0.00100 -0.00100 -0.00112 -0.00077 -0.00077 -0.00089 0.00118 0.00101 -0.00057 -0.00074 -0.00055 -0.00182 0.00127 0.00000 -0.00027 0.00070 -0.00052 0.00046 -0.00017 -0.00085 0.00008 -0.00060 0.00041 0.00061 0.00043 0.00019 0.00039 0.00021 -0.00080 -0.00084 0.00030 0.00163 0.00030 0.00022 0.00007 0.00000 -0.00007 -0.00022 0.00032 0.00024 0.00009 -0.00002 0.00029 0.00012 -0.00001 0.00030 0.00013 0.00004 0.00034 0.00017 0.00058 -0.00021 0.00034 0.00025 -0.00054 0.00001 0.00042 -0.00037 0.00017 -0.00025 -0.00022 -0.00010 -0.00007 0.00101 -0.00001 0.00081 -0.00021 -0.00008 0.00056 0.00026 0.00011 0.00002 0.00029 -0.00006 -0.00033 -0.00011 -0.00008 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00017 -0.00001 0.00002 -0.00010 0.00002 -0.00002 0.00008 -0.00001 0.00006 -0.00005 0.00004 0.00015 -0.00005 -0.00007 0.00008 -0.00004 -0.00002 0.00006 -0.00008 0.00003 0.00002 -0.00017 0.00002 -0.00005 -0.00001 0.00003 0.00002 -0.00004 -0.00015 -0.00034 0.00039 0.00039 0.00082 -0.00015 0.00024 -0.00009 -0.00008 0.00016 -0.00008 -0.00007 0.00009 -0.00002 -0.00002 -0.00005 -0.00017 0.00003 -0.00001 -0.00003 0.00024 -0.00009 0.00018 0.00002 -0.00020 -0.00004 0.00013 -0.00055 0.00014 0.00019 0.00001 0.00022 0.00002 0.00010 -0.00010 0.00016 0.00000 -0.00003 -0.00013 0.00008 0.00022 -0.00007 -0.00001 -0.00016 -0.00005 0.00029 0.00041 -0.00010 -0.00008 -0.00062 0.00017 0.00002 0.00000 -0.00002 -0.00017 0.00015 0.00002 0.00009 -0.00017 0.00006 -0.00014 0.00016 -0.00001 0.00007 -0.00018 0.00011 -0.00006 -0.00010 -0.00008 0.00012 -0.00006 0.00017 -0.00007 -0.00004 -0.00005 -0.00015 0.00009 0.00021 -0.00087 -0.00054 -0.00021 -0.00036 0.00125 0.00029 0.00030 0.00041 -0.00037 -0.00054 -0.00057 -0.00044 -0.00029 -0.00049 0.00136 0.00152 0.00131 0.00038 0.00057 0.00028 -0.00121 -0.00102 -0.00131 0.00087 0.00117 0.00092 0.00251 0.00280 0.00256 -0.00001 0.00001 0.00007 0.00008 -0.00042 0.00043 -0.00050 0.00035 -0.00059 -0.00064 -0.00074 -0.00051 -0.00056 -0.00067 0.00136 0.00110 -0.00023 -0.00049 -0.00069 -0.00209 0.00097 -0.00044 -0.00043 0.00086 -0.00065 0.00064 -0.00006 -0.00092 0.00016 -0.00070 0.00032 0.00057 0.00037 0.00012 0.00037 0.00017 -0.00095 -0.00096 0.00040 0.00187 0.00014 0.00008 -0.00010 -0.00011 -0.00017 -0.00035 0.00016 0.00009 -0.00008 0.00006 0.00038 0.00020 0.00011 0.00042 0.00025 0.00012 0.00044 0.00027 0.00038 -0.00028 0.00002 0.00019 -0.00047 -0.00017 0.00035 -0.00031 -0.00001 -0.00027 -0.00026 -0.00003 -0.00001 0.00130 -0.00005 0.00099 -0.00036 3.59653 3.39475 3.24643 2.78290 2.78233 2.39738 2.81072 2.80755 2.79657 2.62158 2.66271 2.79285 2.64934 2.62118 1.92773 2.74203 2.67399 2.80041 2.63003 2.57214 2.90489 2.11405 2.08925 2.90709 2.09063 2.11348 2.90956 2.10535 2.08878 2.10024 2.08341 2.08333 2.10036 2.08128 2.07901 2.64507 2.70709 2.08332 2.07912 2.08304 2.08291 2.08303 2.07835 1.72661 1.91457 1.93002 1.97827 1.99231 2.09300 2.09292 2.09726 1.86737 2.18230 2.23351 2.20953 2.02176 2.05189 1.81919 1.91584 1.93616 1.91177 1.90537 1.91479 1.87953 1.91266 1.90367 1.94926 1.90872 1.90189 1.88718 1.90406 1.96245 1.90144 1.91350 1.90606 1.87554 1.93804 1.91530 1.84064 1.91214 1.94141 1.91524 1.94006 1.84204 1.91461 1.94094 1.90965 1.91560 1.95850 1.82589 1.85124 1.94888 1.95501 1.91769 1.83485 2.28167 2.16666 2.21942 2.11585 1.94792 2.12853 2.19910 1.95544 2.14135 2.20397 1.93786 2.10718 2.13255 2.04346 1.91889 1.87592 1.91784 1.93357 1.88309 1.93484 1.91762 1.91879 1.87097 1.88558 1.93617 1.93499 1.40237 -2.76485 -0.73763 -3.09805 0.06062 1.01562 -1.10096 3.12047 -1.01792 -3.12418 1.09640 1.00291 -1.10434 3.10633 -3.01746 1.15848 -0.91404 -1.00210 -3.09114 1.10715 3.02577 0.93674 -1.14816 1.48053 -0.64615 -2.72328 -2.57180 1.58470 -0.49242 3.13957 -0.00477 -0.00025 3.13859 -3.13888 0.00294 0.00093 -3.14043 2.08659 -0.01950 -2.12650 -1.05323 3.12387 1.01687 -0.00134 -3.14154 -3.13977 0.00321 -3.12601 0.00068 0.01231 3.13900 3.13961 -0.00294 -0.00221 3.13842 -3.14030 0.00106 0.00152 -3.14031 -2.10995 2.10027 -0.00446 1.03143 -1.04153 3.13692 3.13789 -0.00118 3.12625 0.00029 -1.01108 1.10736 -3.05527 1.11467 -3.05008 -0.92952 -3.11267 -0.99424 1.12632 1.01348 3.06040 -1.10374 3.09942 -1.13685 0.98219 -1.12422 0.92269 3.04173 -3.07311 1.16637 -0.99299 -0.91709 -2.96079 1.16303 1.13358 -0.91013 -3.06949 -3.13765 0.00159 0.00267 -3.14127 -0.00156 3.14103 -3.14153 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000033 0.006271 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.422970e-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 R41 R42 R43 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 21 21 21 22 22 22 15 18 20 13 14 19 10 11 12 17 20 21 16 18 35 19 20 22 17 18 13 23 24 14 25 26 15 27 28 29 30 31 32 33 34 17 19 36 37 38 39 40 41 1.9032 1.7961 1.7178 1.4726 1.4723 1.2685 1.4874 1.4859 1.4799 1.3873 1.4091 1.4779 1.402 1.3871 1.0201 1.4509 1.415 1.4819 1.3918 1.3611 1.5372 1.1187 1.1056 1.5383 1.1063 1.1184 1.5396 1.1141 1.1054 1.1114 1.1025 1.1025 1.1114 1.1014 1.1001 1.3997 1.4326 1.1024 1.1002 1.1023 1.1022 1.1023 1.0998 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A72 A73 A74 A75 A76 A77 A78 15 13 10 10 11 17 17 20 16 16 18 19 19 20 17 5 5 5 13 13 23 5 5 5 14 14 25 5 5 5 15 15 27 3 3 3 10 10 29 3 3 3 11 11 31 1 1 1 12 12 33 7 7 17 6 6 9 1 1 7 4 4 8 2 2 6 6 6 6 36 36 37 8 8 8 39 39 40 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 14 11 12 12 20 21 21 18 35 35 20 22 22 18 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 17 19 19 9 16 16 7 9 9 8 16 16 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 98.9362 109.7164 110.5597 113.3242 114.1039 119.9288 119.9017 120.1695 106.997 125.0272 127.9752 126.6005 115.8335 117.5659 104.2333 109.7726 110.9438 109.5346 109.17 109.711 107.6756 109.5921 109.062 111.6835 109.3729 108.9726 108.1201 109.1261 112.4321 108.9337 109.6352 109.1968 107.4589 111.036 109.7445 105.4518 109.5571 111.2363 109.7423 111.1525 105.5286 109.7033 111.2082 109.4241 109.7587 112.1967 104.5924 106.074 111.6668 112.0492 109.866 105.128 130.7303 124.1417 127.1729 121.2206 111.6063 121.9506 126.0091 112.0352 122.6987 126.2691 111.0321 120.7284 122.196 117.0756 109.948 107.4881 109.8888 110.7787 107.8963 110.8482 109.8759 109.941 107.2012 108.0444 110.929 110.8546 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 18 18 18 15 15 14 14 14 13 13 13 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 20 20 21 21 17 17 21 21 17 17 17 20 20 20 18 18 35 35 16 16 35 35 20 20 22 22 19 19 22 22 19 19 19 20 20 20 18 18 17 17 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 19 19 7 7 17 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 15 15 15 18 18 13 13 13 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 20 20 20 20 21 21 21 21 21 21 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 17 17 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 12 33 34 7 9 10 29 30 11 31 32 13 23 24 13 23 24 14 25 26 14 25 26 15 27 28 15 27 28 9 16 9 16 2 8 2 8 36 37 38 36 37 38 17 19 17 19 1 9 1 9 4 16 4 16 2 6 2 6 39 40 41 39 40 41 6 16 1 7 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 1 33 34 1 33 34 1 33 34 6 9 6 9 4 8 4 80.3999 -158.3834 -42.2508 -177.485 3.4013 58.1736 -63.0976 178.7667 -58.301 -178.9714 62.8518 57.4875 -63.2575 178.0076 -172.9656 66.2894 -52.4455 -57.4377 -177.1415 63.4192 173.4333 53.7295 -65.7098 84.7779 -37.0887 -156.0854 -147.497 90.6364 -28.3604 179.8843 -0.2738 -0.0184 179.8235 -179.8204 0.1442 0.082 -179.9534 119.5862 -1.0806 -121.7972 -60.3163 179.017 58.3004 -0.1546 -180.0597 -179.8828 0.2121 -179.0675 0.159 0.65 179.8766 179.911 -0.218 -0.0896 179.7814 -179.9226 0.1133 0.078 -179.886 -120.9098 120.304 -0.2766 59.0897 -59.6965 179.7229 179.8422 -0.0124 179.0978 -0.0909 -57.9388 63.4423 -175.0487 63.8722 -174.7467 -53.2376 -178.352 -56.9709 64.5381 58.0647 175.3264 -63.2516 177.5777 -65.1607 56.2613 -64.4204 52.8413 174.2632 -176.0979 66.8441 -56.8953 -52.5561 -169.6141 66.6464 64.9292 -52.1288 -175.8683 -179.7586 0.1059 0.1545 -179.981 -0.1637 179.9709 -180.053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.3013999999998 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1.450926 3.677913 7.560918 8.974949 6.784711 8.951072 10.157114 6.406024 1.432621 2.502482 3.652111 0.000000 6.339493 1.717797 8.992959 3.706049 7.540582 1.409065 4.183284 1.415018 3.744625 6.786157 8.652376 6.891815 7.935731 9.558767 6.725892 2.815960 2.420897 4.555330 2.560409 0.000000 5.761597 3.036066 6.716244 5.668540 5.676551 1.477907 4.688035 3.775788 2.970033 4.639513 6.794062 5.440542 5.590787 7.451775 5.420107 3.776435 2.480545 4.276618 4.400486 2.502559 0.000000 7.703938 3.019315 11.339681 2.794661 9.670839 3.757082 5.033143 1.481904 5.608830 9.090230 10.749614 8.802187 10.328862 11.795567 8.555139 3.735049 4.227732 5.954278 2.484975 2.477720 4.980270 0.000000 5.188224 7.081405 2.765264 8.355843 2.157151 5.048281 6.045506 7.252913 4.019670 1.118666 2.742735 2.813072 2.178028 3.304036 3.796031 6.058809 4.889274 4.896033 7.244246 6.336413 4.254407 8.619228 0.000000 4.433006 6.957768 3.432131 8.009432 2.129419 4.694721 5.500770 6.980940 3.333344 1.105591 3.402608 2.678588 2.175268 3.863323 2.877579 5.604869 4.399747 4.226149 6.889273 6.088464 3.929044 8.413315 1.795770 0.000000 5.252171 10.427503 3.431561 10.217329 2.122623 8.013672 7.364917 9.884723 6.060788 3.399493 1.106340 2.693926 3.861587 2.172457 3.840695 8.036766 7.299965 6.131551 9.384704 9.331954 7.626839 11.312271 3.756899 4.232685 0.000000 5.642310 9.321781 2.769587 9.714847 2.164844 7.156061 7.156922 9.080952 5.641035 2.754568 1.118383 2.831493 3.314655 2.176223 4.293234 7.547665 6.679780 6.005024 8.789630 8.404677 6.645015 10.447039 2.579545 3.767167 1.801222 0.000000 2.981714 7.281872 4.648264 6.870380 2.165612 4.760889 4.177762 6.477092 2.824095 2.627165 3.039862 1.114130 4.121783 4.391913 2.182754 4.662774 3.946867 3.024251 5.982627 6.023766 4.714965 7.904172 2.532106 2.759499 3.420355 2.989552 0.000000 3.084050 9.036164 4.797150 8.083021 2.115106 6.449956 5.176283 8.039553 4.249037 3.385638 2.533191 1.105371 4.577550 3.996836 2.170564 5.997859 5.489473 4.017321 7.351903 7.710332 6.433209 9.464684 3.643637 3.742751 2.296025 2.829661 1.789441 0.000000 6.264734 9.138977 2.123533 10.481631 2.750430 7.096839 7.857375 9.434034 5.776882 2.177595 3.288350 4.086664 1.111361 2.683478 4.395961 8.072115 6.880177 6.514992 9.371411 8.463686 6.130443 10.846269 3.098358 2.489960 4.079370 4.002827 4.613213 4.821630 0.000000 6.923259 8.125145 2.061350 10.224880 3.440000 6.457227 7.953704 8.847656 5.727944 2.192335 3.855810 4.655639 1.102513 3.334171 5.222756 7.877434 6.562341 6.734227 9.033204 7.719482 5.271024 10.168862 2.486110 2.559934 4.894094 4.100309 4.770923 5.497862 1.810646 0.000000 7.459917 11.160129 2.062113 11.982566 3.437300 9.090117 9.302540 11.215787 7.595196 3.853435 2.192933 4.664278 3.334897 1.102464 5.795288 9.708007 8.717652 8.031993 10.999831 10.398146 8.322405 12.604590 4.091513 4.895796 2.559988 2.480982 5.168174 4.662283 3.668874 4.112552 0.000000 6.620671 10.893689 2.122841 11.543588 2.743578 8.656493 8.698757 10.840097 6.948791 3.280462 2.176909 4.087743 2.680759 1.111429 4.804051 9.189835 8.190800 7.342523 10.556662 10.038196 7.905213 12.285205 3.990699 4.080779 2.479540 3.095679 4.859175 4.254120 2.474335 3.667231 1.810844 0.000000 2.427283 9.128866 5.475627 8.091700 2.790640 6.439937 5.009059 8.088025 4.029715 3.757198 3.903913 2.198999 4.739129 4.853188 1.101411 5.929238 5.406434 3.721702 7.354278 7.757984 6.415745 9.552832 4.527056 3.526014 3.783136 4.662148 3.105989 2.481993 4.469616 5.626776 5.790276 4.589570 0.000000 2.447884 7.430259 5.191554 7.037199 2.716391 4.793404 4.134124 6.640997 2.560840 2.939450 4.171739 2.202806 4.112022 5.052957 1.100145 4.709619 3.917889 2.770086 6.121958 6.148763 4.672516 8.117073 3.600758 2.267165 4.502885 4.718965 2.589858 3.101121 4.020227 4.732413 6.093177 4.998798 1.801931 0.000000 3.051409 6.677716 9.330047 3.026894 6.689518 4.493872 1.020105 4.294902 3.262705 6.954160 7.781232 5.339949 8.440414 9.124139 4.716095 2.155870 3.211907 2.169299 2.932938 4.962202 5.688529 5.405227 6.915112 6.387942 7.872251 7.796327 4.853874 5.607636 8.675745 8.871485 9.962024 9.356511 5.436941 4.836867 0.000000 6.450847 2.941830 7.233124 6.138009 6.375485 2.123981 5.366643 4.124211 3.715152 5.250825 7.548646 6.249427 6.008489 8.067173 6.066057 4.408138 3.198608 4.993481 4.895619 2.805753 1.102433 5.177938 4.998765 4.436677 8.406669 7.488804 5.634052 7.287763 6.434140 5.567588 8.972647 8.434724 6.984354 5.189618 6.346558 0.000000 5.046802 4.126433 5.766190 6.081595 4.621127 2.090945 4.507884 4.499232 2.427801 3.592178 5.791383 4.467242 4.596024 6.438455 4.456356 3.903915 2.504920 3.788740 4.831310 3.387517 1.100250 5.827902 3.332198 2.835957 6.620044 5.738973 3.850134 5.503585 5.097623 4.390910 7.349921 6.844513 5.424526 3.688913 5.527815 1.812876 0.000000 6.482535 2.913304 6.695426 6.135250 5.979479 2.123136 5.379772 4.114029 3.737815 4.865374 6.913889 5.836253 5.732562 7.525942 6.076580 4.415377 3.210764 5.014434 4.893428 2.791121 1.102302 5.162796 4.254606 4.365171 7.806544 6.604755 5.012252 6.778277 6.429012 5.309273 8.296318 8.107902 7.099319 5.425699 6.359017 1.782494 1.813526 0.000000 8.277993 2.893339 11.745288 3.557963 10.177013 4.081729 5.678840 2.126395 6.084052 9.500348 11.322684 9.392252 10.652776 12.283387 9.045405 4.367362 4.712404 6.524218 3.219503 2.760349 5.153684 1.102214 9.087984 8.744468 11.930570 11.078905 8.545928 10.129686 11.115987 10.418507 13.132608 12.725443 10.014347 8.496391 6.089235 5.114339 6.067906 5.398038 0.000000 8.285334 2.901777 11.413454 3.551179 9.920827 4.086811 5.678143 2.127269 6.088776 9.283926 10.896381 9.107815 10.491965 11.922980 9.037024 4.367827 4.716532 6.526714 3.216414 2.765679 5.159954 1.102283 8.693705 8.700291 11.499950 10.489281 8.136236 9.752803 11.104180 10.278216 12.668073 12.498261 10.078066 8.629598 6.087064 5.425756 6.068437 5.105128 1.783977 0.000000 7.765393 4.111856 11.997003 2.224140 10.134420 4.499139 4.994106 2.090375 5.999487 9.692454 11.209790 9.141447 11.004095 12.343126 8.833938 3.869364 4.680286 6.103020 2.452738 3.372607 5.838775 1.099836 9.255150 9.023075 11.684044 10.919917 8.266322 9.714348 11.491567 10.930053 13.149543 12.810677 9.794006 8.488442 5.157686 6.095874 6.589606 6.085269 1.813995 1.813241 0.000000 0.3860579 0.1120112 0.0896906 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= 259 260 260 260 260 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 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= 15931 NPrTT= 79123 LenC2= 12989 LenP2D= 39536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.40D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1725.39912112619 -1724.71820267767 0.680918448526 -1725.45587496924 -0.737672291568 -1725.70630188664 -0.250426917403 -1725.72077317444 -0.014471287801 -1725.74575458261 -0.024981408174 -1725.74761638239 -0.001861799777 -1725.74782097806 -0.000204595673 -1725.74785925878 -0.000038280717 -1725.74786802933 -0.000008770548 -1725.74787410215 -0.000006072818 -1725.74787781702 -0.000003714874 -1725.74809343092 -0.000215613898 -1725.74809327006 0.000000160857 -1725.74809368264 -0.000000412577 -1725.74809391293 -0.000000230293 -1725.74809393494 -0.000000022006 -1725.74809393662 -0.000000001685 -1725.74809393675 -0.000000000133 -1725.74809393680 -0.000000000047 -1725.74809393681 -0.000000000008 -1725.74809394 21 1.719854228305e+03 -8.193983409305e+03 2.681132479615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41520040e+00 -9.30945511e-01 -5.71550934e-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 41 16 16 8 8 7 7 7 7 7 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 1 -0.002294024 -0.035727121 -0.016788668 -0.016619787 0.033091306 0.015334566 0.007175197 0.012802677 0.012524816 -0.045073786 -0.065691629 -0.015382338 -0.008377420 -0.001790453 0.016960082 0.017031688 -0.009722004 -0.007008075 -0.000371091 0.021353276 0.008515453 -0.001115996 -0.001426457 -0.000419978 -0.002365045 -0.002404965 -0.000615272 0.001157762 -0.001083303 -0.012851864 0.005769309 -0.004710228 -0.009109433 0.012483130 0.003002683 -0.000419658 -0.005521037 0.008996610 0.001716827 0.003497260 -0.004465061 0.009677273 0.015395779 0.018173911 -0.004505143 0.001511182 0.013396612 0.004779105 -0.010345045 -0.017886581 -0.005011756 -0.013366952 0.019239390 0.009219124 0.041815977 0.051817465 0.011120292 0.007325251 -0.007510076 -0.004097315 0.002871682 0.004051695 0.000907809 -0.004974122 -0.004869119 -0.000834408 0.000507638 -0.001567725 0.003982335 0.002424504 0.000208043 0.001789292 -0.000485745 0.002431023 -0.000478443 -0.002148284 0.002696519 0.001944083 0.000801920 0.001301894 -0.001563589 0.001409748 0.003654373 -0.004039870 -0.002691715 -0.001026935 -0.005934437 -0.004830710 0.000049438 -0.005844943 0.000616728 -0.007416466 -0.001740882 0.000551724 -0.005666192 -0.003272494 -0.004291990 -0.001051156 0.006329050 -0.002801925 -0.005140184 0.002750775 -0.001321137 -0.010181761 -0.003923079 -0.001454581 -0.003026041 0.002230973 -0.003781261 -0.006304953 -0.001529939 -0.002458633 -0.001083107 -0.002915426 0.003607163 0.000421233 0.001611298 0.002883259 0.001740149 -0.002073746 0.007853387 0.001323220 -0.001032399 0.065691629 0.012593676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1725.76744323860 -1725.76746523132 -0.000021992718 -1725.76746501528 0.000000216037 -1725.76746543509 -0.000000419810 -1725.76746545993 -0.000000024843 -1725.76746546724 -0.000000007307 -1725.76746546849 -0.000000001255 -1725.76746546853 -0.000000000035 -1725.76746546854 -0.000000000009 -1725.76746547 9 1.719372283031e+03 -8.211590536374e+03 2.690103808012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127488 -88.038303 -18.764328 -18.754916 -14.090110 -14.085219 -14.073233 -14.029341 -14.008251 -10.028232 -10.023140 -10.022790 -10.001536 -9.969359 -9.949787 -9.945863 -9.945562 -9.941135 -9.940774 -9.933133 -9.930887 -9.924973 -7.728745 -7.640320 -5.752236 -5.746457 -5.738107 -5.664378 -5.656545 -5.650774 -0.989195 -0.964959 -0.938103 -0.936250 -0.872972 -0.853488 -0.840126 -0.775893 -0.739017 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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|41 H 1S|2S 0.74105 1.22732 0.97825 1.00670 1.08689 0.83392 1.78944 1.79805 1.80777 0.21187 0.21091 0.20942 0.58993 0.69559 0.81906 0.30668 0.58445 0.84604 0.74104 1.22736 0.97762 1.00876 1.06739 0.86343 1.80694 1.79151 1.79750 0.21008 0.21308 0.21248 0.80170 0.59787 0.66643 0.85231 0.42127 0.74014 1.13243 0.85935 0.95032 0.90160 1.13489 1.06723 1.19803 0.32226 0.28841 0.39118 1.13253 0.85917 0.97316 0.86708 1.17839 1.11178 1.08282 0.34397 0.31677 0.39867 1.15938 0.83094 0.82802 0.74567 0.95459 0.89697 1.16204 0.11644 0.05070 0.35664 1.15915 0.83108 0.82478 0.70061 0.97833 0.99116 1.12426 0.06022 0.07799 0.33674 1.15913 0.83110 0.82942 0.73814 0.97641 1.02276 1.12335 0.08698 0.20637 0.39254 1.15928 0.83099 0.82913 0.72028 0.98114 0.96898 1.10430 0.12638 0.04224 0.37095 1.15973 0.83032 0.87874 0.76143 1.03746 0.96672 0.92527 0.19261 0.05316 0.26221 1.17433 0.81419 0.73449 0.61163 0.89591 0.80142 0.93941 0.11454 0.04300 0.21123 1.17434 0.81421 0.73506 0.60871 0.83862 0.91596 0.87845 0.07328 0.15223 0.16482 1.17435 0.81421 0.73549 0.60868 0.87912 0.87002 0.88101 0.11491 0.10800 0.09761 1.17441 0.81415 0.74425 0.61408 0.79661 0.92854 0.86188 0.07683 0.15744 0.14754 1.17441 0.81415 0.74495 0.60935 0.89130 0.73345 0.96144 0.13291 0.04994 0.19745 1.17443 0.81405 0.72865 0.79046 0.82525 0.87414 0.91579 0.17713 0.21008 0.15744 1.17413 0.81408 0.74750 0.31453 0.91808 0.83628 0.90307 -0.03722 0.03056 0.20101 1.17424 0.81401 0.76590 0.29249 0.88319 0.87340 0.84925 0.03683 0.00809 0.16180 1.17438 0.81415 0.77049 0.48831 0.83613 0.86912 0.84712 0.03059 0.15593 0.20107 1.17446 0.81395 0.78329 0.21180 0.90043 0.82496 0.78816 0.12206 0.07374 0.16100 1.17451 0.81427 0.77130 0.50716 0.81004 0.89493 0.80901 0.18626 0.07127 0.22598 1.17424 0.81430 0.73551 0.71678 0.87137 0.84480 0.97504 0.14830 0.12117 0.21977 1.17424 0.81432 0.73577 0.70849 0.74724 0.99268 0.95198 0.07771 0.19777 0.20770 0.50914 0.29133 0.51425 0.27379 0.51394 0.27388 0.50976 0.29334 0.51070 0.25483 0.51452 0.26822 0.51196 0.29470 0.51546 0.26842 0.51546 0.26797 0.51194 0.29523 0.50823 0.22068 0.50699 0.19451 0.48051 0.17284 0.50612 0.23062 0.50894 0.23815 0.50585 0.23070 0.50634 0.23500 0.50639 0.23507 0.50429 0.22836 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 O N N N N N 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 H 0.256644 0.003096 -0.245711 -0.264347 -0.101401 -0.084322 -0.366200 -0.133666 -0.067660 -0.340133 -0.355675 -0.283406 -0.315737 -0.309349 -0.667424 0.097973 0.140793 -0.187290 0.146165 -0.264731 -0.621298 -0.607908 0.199535 0.211959 0.212172 0.196900 0.234470 0.217263 0.193344 0.216114 0.216574 0.192832 0.271084 0.298500 0.346659 0.263260 0.252910 0.263457 0.258664 0.258539 0.267350 0.00000 1.52794811e+00 -1.09326839e+00 -6.52427940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8837 -2.7788 -1.6583 5.0552 -161.0723 -151.9034 -147.5600 -8.4000 -1.6696 -5.2147 -7.5604 1.6085 5.9519 -8.4000 -1.6696 -5.2147 42.0817 -39.8049 42.1513 37.8730 -72.8003 -8.9944 -2.6735 -12.7798 -13.3817 -7.1778 -11530.8549 -2762.3537 -926.8394 -475.9380 49.7052 237.0433 -539.7140 194.3693 -540.6048 -2745.6188 -2070.4318 -628.8573 -349.1018 86.0451 55.5722 0 -1725.7674655 7.043E-9 6.597E-5 -5.6209697,1.1958794,4.4250902,-6.2451834,-1.2413206,-3.8770289 C01 [X(C13H19N5O2S2)] 1.5279481 -1.0932684 -0.6524279 @ 0.000183241 -0.000043933 -0.000081800 -0.000077244 0.000069740 0.000061506 0.000040262 0.000027108 0.000047095 -0.000187328 -0.000209474 0.000048544 -0.000007236 -0.000040817 0.000102894 0.000091811 -0.000038596 -0.000002529 -0.000019997 0.000021148 -0.000103350 -0.000028041 0.000093167 0.000096421 -0.000024442 0.000049501 -0.000087464 -0.000024375 0.000013158 -0.000036886 -0.000041544 -0.000024913 -0.000083450 0.000033713 -0.000004827 0.000041301 -0.000022301 -0.000037215 0.000026963 -0.000016915 0.000014072 0.000036934 -0.000062569 -0.000086680 -0.000118334 -0.000053943 0.000004062 0.000099296 -0.000041721 0.000002916 0.000041575 -0.000147863 0.000056585 0.000193897 0.000282695 0.000168780 -0.000224287 0.000042155 -0.000124670 -0.000103551 0.000051561 0.000025802 0.000007937 -0.000028906 -0.000030387 0.000021222 0.000013277 -0.000025463 0.000033317 0.000025180 0.000007109 -0.000006230 0.000011860 0.000016890 0.000000006 -0.000007661 0.000004507 0.000008101 0.000002691 0.000001355 -0.000022538 -0.000003407 0.000012902 -0.000000876 0.000014843 0.000005322 -0.000010375 -0.000003493 -0.000010018 -0.000012098 0.000006429 -0.000024149 -0.000013540 0.000000959 -0.000008528 -0.000014775 0.000016737 0.000024084 0.000035033 -0.000017993 0.000026488 0.000033543 0.000014270 0.000002281 -0.000022629 -0.000011416 0.000003486 0.000016331 -0.000012236 -0.000012334 0.000007153 -0.000016309 0.000001190 0.000001255 0.000004882 0.000023783 0.000002798 0.000005377 0.000029739 -0.000002542 0.000014999 0.000016829 -0.000015867 322.3013999999998 AuxInfo=1/0/N:21,22,10,11,12,13,14,15,16,17,19,18,20,7,9,6,8,5,4,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,19.1,21.1/rA:41SS1OO1NNNNN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;s3s10;s3s11;s1s12;s7;s6s9s16;s1s7s9;s4s8s16;s2s6s8;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264524 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H19N5O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.3013999999998 0 1 AuxInfo=1/0/N:21,22,10,11,12,13,14,15,16,17,19,18,20,7,9,6,8,5,4,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,19.1,21.1/rA:41SS1OO1NNNNN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;s3s10;s3s11;s1s12;s7;s6s9s16;s1s7s9;s4s8s16;s2s6s8;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10997.inp" -scrdir="/scratch/" chk=000264524-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 000264524 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 16 14 14 14 14 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 2 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 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| 0.000275 0.000074 0.076619 0.027001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.314342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.3469751566 274 628 274 90 90 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 0 322.3013999999998 AuxInfo=1/0/N:21,22,10,11,12,13,14,15,16,17,19,18,20,7,9,6,8,5,4,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,19.1,21.1/rA:41SS1OO1NNNNN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;s3s10;s3s11;s1s12;s7;s6s9s16;s1s7s9;s4s8s16;s2s6s8;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.932978 0.000000 7.037621 9.589106 0.000000 5.871801 5.129485 11.048613 0.000000 4.183762 8.591954 2.899224 8.813412 0.000000 5.241160 2.722110 7.688799 4.190712 6.166470 0.000000 2.790485 5.896695 8.526668 3.098055 5.999180 3.553030 0.000000 6.311964 2.746516 9.970727 2.388046 8.215451 2.408902 3.750504 0.000000 2.820150 5.210998 6.517216 4.717618 4.298988 2.489007 2.278853 4.127683 0.000000 4.855290 7.616302 2.481262 8.656209 1.487400 5.419034 6.110731 7.670130 4.049752 0.000000 5.306659 9.631090 2.483716 9.904112 1.485865 7.326082 7.152374 9.329142 5.583487 2.443856 0.000000 2.864729 8.158691 4.318653 7.638313 1.479941 5.571544 4.740514 7.347152 3.413399 2.479051 2.488801 0.000000 6.230326 8.553473 1.472587 10.085375 2.474339 6.599233 7.585517 8.942795 5.458532 1.537216 2.874322 3.816718 0.000000 6.582515 10.363825 1.472332 11.159956 2.471275 8.215865 8.435221 10.381191 6.659610 2.870212 1.538335 3.821914 2.408149 0.000000 1.903244 8.100110 5.264028 7.210136 2.460419 5.405448 4.162511 7.083249 2.996307 3.200253 3.741323 1.539590 4.439808 4.837600 0.000000 3.969161 4.533742 8.703055 2.410716 6.481927 2.428346 1.401950 2.376887 2.308894 6.277732 7.649726 5.399946 7.699235 8.837910 4.973899 0.000000 3.932479 4.006365 7.534703 3.683764 5.553075 1.387322 2.224604 2.745907 1.391807 5.120155 6.765347 4.701158 6.471756 7.819905 4.381282 1.399702 0.000000 1.796128 6.177691 7.246073 4.398237 4.670021 3.529477 1.387064 4.536034 1.361105 4.830706 5.891915 3.460592 6.292055 7.127325 2.812549 2.241942 2.172851 0.000000 5.321290 4.131203 9.949322 1.268484 7.849773 2.922845 2.576608 1.450926 3.677913 7.560918 8.974949 6.784711 8.951072 10.157114 6.406023 1.432621 2.502482 3.652110 0.000000 6.339494 1.717797 8.992959 3.706049 7.540582 1.409065 4.183284 1.415018 3.744625 6.786157 8.652376 6.891814 7.935731 9.558767 6.725892 2.815960 2.420898 4.555330 2.560409 0.000000 5.761597 3.036066 6.716243 5.668540 5.676551 1.477907 4.688035 3.775788 2.970033 4.639513 6.794062 5.440541 5.590787 7.451775 5.420107 3.776435 2.480545 4.276618 4.400486 2.502558 0.000000 7.703938 3.019315 11.339682 2.794661 9.670839 3.757082 5.033143 1.481904 5.608831 9.090230 10.749614 8.802187 10.328862 11.795567 8.555139 3.735050 4.227733 5.954278 2.484976 2.477720 4.980270 0.000000 5.188224 7.081405 2.765264 8.355843 2.157151 5.048281 6.045505 7.252913 4.019670 1.118666 2.742735 2.813072 2.178029 3.304036 3.796031 6.058809 4.889273 4.896033 7.244246 6.336413 4.254407 8.619228 0.000000 4.433006 6.957768 3.432131 8.009432 2.129419 4.694721 5.500770 6.980940 3.333344 1.105592 3.402607 2.678588 2.175268 3.863323 2.877578 5.604869 4.399746 4.226150 6.889273 6.088464 3.929044 8.413315 1.795770 0.000000 5.252171 10.427503 3.431560 10.217330 2.122622 8.013672 7.364917 9.884723 6.060787 3.399493 1.106340 2.693926 3.861587 2.172457 3.840695 8.036766 7.299965 6.131551 9.384704 9.331955 7.626839 11.312271 3.756899 4.232685 0.000000 5.642311 9.321782 2.769586 9.714847 2.164844 7.156061 7.156922 9.080953 5.641034 2.754568 1.118383 2.831493 3.314655 2.176222 4.293234 7.547665 6.679780 6.005025 8.789630 8.404678 6.645015 10.447040 2.579545 3.767167 1.801222 0.000000 2.981714 7.281872 4.648264 6.870380 2.165611 4.760889 4.177761 6.477092 2.824095 2.627166 3.039862 1.114130 4.121784 4.391914 2.182754 4.662773 3.946866 3.024251 5.982627 6.023766 4.714965 7.904172 2.532106 2.759499 3.420356 2.989552 0.000000 3.084051 9.036164 4.797150 8.083021 2.115106 6.449956 5.176283 8.039553 4.249036 3.385639 2.533191 1.105371 4.577550 3.996836 2.170565 5.997859 5.489472 4.017322 7.351903 7.710332 6.433209 9.464684 3.643637 3.742751 2.296025 2.829661 1.789441 0.000000 6.264735 9.138977 2.123532 10.481632 2.750431 7.096839 7.857375 9.434035 5.776882 2.177595 3.288350 4.086664 1.111360 2.683477 4.395961 8.072115 6.880176 6.514993 9.371412 8.463686 6.130443 10.846270 3.098359 2.489960 4.079370 4.002827 4.613214 4.821631 0.000000 6.923259 8.125145 2.061350 10.224880 3.440000 6.457226 7.953703 8.847656 5.727943 2.192334 3.855809 4.655639 1.102513 3.334170 5.222755 7.877434 6.562341 6.734227 9.033204 7.719481 5.271024 10.168863 2.486110 2.559934 4.894094 4.100308 4.770923 5.497861 1.810646 0.000000 7.459918 11.160129 2.062113 11.982567 3.437301 9.090117 9.302540 11.215788 7.595195 3.853435 2.192933 4.664279 3.334897 1.102465 5.795289 9.708007 8.717652 8.031993 10.999831 10.398146 8.322405 12.604591 4.091513 4.895796 2.559989 2.480982 5.168175 4.662284 3.668874 4.112552 0.000000 6.620672 10.893689 2.122840 11.543589 2.743578 8.656493 8.698757 10.840098 6.948790 3.280462 2.176909 4.087744 2.680759 1.111429 4.804051 9.189835 8.190800 7.342524 10.556663 10.038197 7.905213 12.285206 3.990700 4.080780 2.479540 3.095679 4.859175 4.254121 2.474334 3.667230 1.810845 0.000000 2.427283 9.128866 5.475627 8.091700 2.790640 6.439936 5.009059 8.088026 4.029715 3.757199 3.903913 2.198999 4.739129 4.853188 1.101411 5.929237 5.406433 3.721702 7.354278 7.757984 6.415745 9.552832 4.527055 3.526014 3.783135 4.662148 3.105989 2.481993 4.469617 5.626776 5.790276 4.589570 0.000000 2.447884 7.430259 5.191554 7.037199 2.716391 4.793404 4.134124 6.640997 2.560839 2.939451 4.171739 2.202805 4.112023 5.052957 1.100144 4.709619 3.917889 2.770086 6.121958 6.148762 4.672516 8.117073 3.600758 2.267166 4.502885 4.718966 2.589858 3.101121 4.020228 4.732413 6.093178 4.998799 1.801931 0.000000 3.051408 6.677716 9.330047 3.026895 6.689518 4.493872 1.020105 4.294902 3.262705 6.954161 7.781232 5.339949 8.440414 9.124139 4.716095 2.155870 3.211907 2.169298 2.932939 4.962202 5.688529 5.405228 6.915112 6.387941 7.872251 7.796328 4.853873 5.607636 8.675745 8.871485 9.962025 9.356511 5.436940 4.836866 0.000000 6.450848 2.941830 7.233124 6.138009 6.375485 2.123980 5.366643 4.124211 3.715152 5.250825 7.548646 6.249427 6.008489 8.067173 6.066056 4.408138 3.198608 4.993481 4.895619 2.805753 1.102433 5.177938 4.998765 4.436677 8.406669 7.488804 5.634052 7.287763 6.434141 5.567588 8.972647 8.434724 6.984354 5.189618 6.346558 0.000000 5.046802 4.126434 5.766189 6.081596 4.621127 2.090945 4.507884 4.499233 2.427801 3.592178 5.791383 4.467242 4.596024 6.438455 4.456356 3.903915 2.504920 3.788741 4.831310 3.387518 1.100250 5.827902 3.332198 2.835957 6.620044 5.738973 3.850134 5.503585 5.097624 4.390910 7.349921 6.844512 5.424526 3.688913 5.527814 1.812876 0.000000 6.482535 2.913304 6.695426 6.135250 5.979478 2.123136 5.379771 4.114030 3.737815 4.865373 6.913888 5.836253 5.732562 7.525942 6.076580 4.415377 3.210765 5.014434 4.893428 2.791122 1.102301 5.162797 4.254605 4.365170 7.806544 6.604755 5.012252 6.778277 6.429012 5.309272 8.296318 8.107902 7.099319 5.425699 6.359017 1.782493 1.813526 0.000000 8.277993 2.893338 11.745288 3.557963 10.177013 4.081729 5.678840 2.126395 6.084053 9.500348 11.322684 9.392252 10.652776 12.283387 9.045405 4.367362 4.712404 6.524218 3.219503 2.760349 5.153684 1.102214 9.087984 8.744468 11.930570 11.078906 8.545928 10.129686 11.115987 10.418506 13.132609 12.725444 10.014347 8.496391 6.089235 5.114339 6.067906 5.398039 0.000000 8.285334 2.901777 11.413454 3.551179 9.920828 4.086811 5.678144 2.127268 6.088776 9.283927 10.896382 9.107815 10.491966 11.922980 9.037024 4.367827 4.716533 6.526714 3.216414 2.765680 5.159954 1.102282 8.693706 8.700292 11.499950 10.489282 8.136236 9.752803 11.104181 10.278216 12.668074 12.498262 10.078066 8.629598 6.087064 5.425756 6.068438 5.105129 1.783977 0.000000 7.765393 4.111855 11.997003 2.224139 10.134420 4.499139 4.994105 2.090374 5.999487 9.692454 11.209790 9.141446 11.004095 12.343126 8.833938 3.869363 4.680286 6.103019 2.452737 3.372607 5.838775 1.099836 9.255150 9.023074 11.684044 10.919917 8.266321 9.714348 11.491567 10.930053 13.149543 12.810677 9.794006 8.488442 5.157686 6.095873 6.589606 6.085269 1.813995 1.813240 0.000000 C13H19N5O2S2 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 0 322.3013999999998 AuxInfo=1/0/N:21,22,10,11,12,13,14,15,16,17,19,18,20,7,9,6,8,5,4,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,19.1,21.1/rA:41SS1OO1NNNNN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;s3s10;s3s11;s1s12;s7;s6s9s16;s1s7s9;s4s8s16;s2s6s8;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860579 0.1120112 0.0896906 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= 15931 NPrTT= 79123 LenC2= 12989 LenP2D= 39536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.40D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1725.40568283402 -1724.59061901055 0.815063823464 -1725.29903549609 -0.708416485535 -1725.68299587966 -0.383960383573 -1725.71276921298 -0.029773333320 -1725.76136419209 -0.048594979110 -1725.76650669862 -0.005142506531 -1725.76720793459 -0.000701235965 -1725.76731832411 -0.000110389525 -1725.76732698547 -0.000008661361 -1725.76740861452 -0.000081629048 -1725.76740655198 0.000002062540 -1725.76740947356 -0.000002921582 -1725.76740941331 0.000000060255 -1725.76740953329 -0.000000119985 -1725.76740954771 -0.000000014421 -1725.76740954872 -0.000000001005 -1725.76740954870 0.000000000015 -1725.76740954874 -0.000000000032 -1725.76740955 19 1.719372558977e+03 -8.211591032023e+03 2.690104088341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132235. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.66D+02 1.33D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.30D+02 2.73D+00. 123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.50D+00 9.76D-02. 123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.07D-03 3.29D-03. 89 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.53D-07 3.49D-05. 17 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.73D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.22D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 600 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.309 -24.819 254.593 12.976 7.470 127.066 502.156 -34.257 531.867 42.926 25.819 214.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3990.500S 2018-02-26T19:08:50.000+01:00 -88.12746 -88.03830 -18.76433 -18.75492 -14.09010 -14.08522 -14.07323 -14.02935 -14.00825 -10.02824 -10.02314 -10.02280 -10.00153 -9.96936 -9.94978 -9.94586 -9.94556 -9.94113 -9.94078 -9.93313 -9.93088 -9.92497 -7.72872 -7.64032 -5.75221 -5.74643 -5.73808 -5.66438 -5.65655 -5.65077 -0.98919 -0.96496 -0.93810 -0.93625 -0.87297 -0.85348 -0.84013 -0.77589 -0.73901 -0.70692 -0.70216 -0.69077 -0.66130 -0.65069 -0.62133 -0.60089 -0.59523 -0.58804 -0.57780 -0.55958 -0.53017 -0.51259 -0.50823 -0.48311 -0.46309 -0.45811 -0.44758 -0.44033 -0.42784 -0.42467 -0.41807 -0.41521 -0.41084 -0.41003 -0.40781 -0.38401 -0.37718 -0.37489 -0.36757 -0.36384 -0.35654 -0.35579 -0.35313 -0.33708 -0.33615 -0.33378 -0.32328 -0.31737 -0.31099 -0.29481 -0.28221 -0.27043 -0.26259 -0.23838 -0.23193 -0.22002 -0.20964 -0.19265 -0.18314 -0.18228 -0.08090 -0.06283 -0.03224 -0.02449 -0.00258 0.03989 0.04607 0.05311 0.06307 0.06418 0.07192 0.07536 0.08537 0.08924 0.09585 0.10492 0.11099 0.11274 0.11827 0.12082 0.12507 0.13335 0.13470 0.14047 0.14511 0.14961 0.15800 0.15859 0.16417 0.17145 0.17356 0.17455 0.18192 0.18257 0.19180 0.19322 0.19548 0.20468 0.20780 0.20865 0.21272 0.21964 0.22154 0.23382 0.23780 0.24372 0.26286 0.26711 0.26984 0.27763 0.28197 0.28979 0.29987 0.30034 0.30377 0.31099 0.31243 0.31718 0.32330 0.33522 0.34137 0.34438 0.35136 0.35450 0.35867 0.36269 0.36554 0.36696 0.38530 0.39656 0.40038 0.40841 0.41143 0.41958 0.42153 0.43609 0.44337 0.44907 0.46146 0.46581 0.48014 0.48401 0.50835 0.51120 0.52532 0.53225 0.53946 0.56249 0.57862 0.58398 0.59447 0.60501 0.60798 0.62414 0.64378 0.66544 0.67580 0.68812 0.70772 0.73070 0.73382 0.74286 0.75473 0.77589 0.79381 0.80358 0.81418 0.82365 0.82832 0.84812 0.86032 0.86713 0.88901 0.89497 0.90255 0.90744 0.91978 0.92961 0.94385 0.95481 0.96128 0.98101 0.98628 0.99559 1.02301 1.03160 1.04380 1.05042 1.05786 1.08262 1.08626 1.11081 1.11459 1.11818 1.12651 1.13327 1.14453 1.17066 1.17435 1.19352 1.19760 1.21118 1.22407 1.27483 1.31892 1.34702 1.39549 1.41548 1.41964 1.48591 1.49667 1.53056 1.69976 1.70139 5.09803 5.11478 5.14274 5.19878 5.20293 5.23109 7.42488 7.50802 22.34120 22.38761 22.44800 22.45260 22.51713 22.54124 22.55299 22.55712 22.57763 22.58614 22.62402 22.64633 22.68318 31.44465 31.46352 31.47567 31.51703 31.54791 41.51703 41.55201 191.67068 191.77714 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 O N N N N N 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 H 0.256481 0.003242 -0.245735 -0.264330 -0.101296 -0.084201 -0.366217 -0.133494 -0.067799 -0.340274 -0.355583 -0.283465 -0.315706 -0.309352 -0.667372 0.098051 0.140896 -0.187096 0.146084 -0.265163 -0.621389 -0.607916 0.199531 0.211983 0.212134 0.196889 0.234467 0.217283 0.193343 0.216106 0.216572 0.192843 0.271053 0.298498 0.346644 0.263285 0.252950 0.263486 0.258669 0.258537 0.267360 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 S S O O N N N N N C C C C C C C C C C C C C 0.256481 0.003242 -0.245735 -0.264330 -0.101296 -0.084201 -0.019573 -0.133494 -0.067799 0.071240 0.053440 0.168285 0.093744 0.100063 -0.097821 0.098051 0.140896 -0.187096 0.146084 -0.265163 0.158332 0.176650 0.00000 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