Gaussian 09 GINC-KIMIK2124 CBGUSER 000041753 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27434.inp" -scrdir="/scratch/" chk=000041753.chk nprocshared=8 mem=31GB #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 000041753 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 22 23 3 4 7 5 12 13 6 14 15 9 10 16 8 17 18 19 20 21 11 24 25 26 27 28 29 30 31 32 33 34 1.4682 1.0197 1.0189 1.559 1.5515 1.5427 1.5473 1.0992 1.1002 1.5362 1.0967 1.0837 1.5279 1.5345 1.0974 1.5309 1.0955 1.0955 1.0959 1.0955 1.0966 1.5204 1.0962 1.0963 1.0946 1.0967 1.0935 1.0937 1.093 1.0987 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 22 1 1 1 3 3 4 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 9 9 10 4 4 4 8 8 17 2 2 2 19 19 20 6 6 6 11 11 24 5 5 5 26 26 27 5 5 5 29 29 30 8 8 8 32 32 33 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 23 23 3 4 7 4 7 7 5 12 13 12 13 13 6 14 15 14 15 15 9 10 16 10 16 16 8 17 18 17 18 18 19 20 21 20 21 21 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.7491 110.3204 105.6131 109.6565 110.0504 107.4227 110.8324 107.6849 111.1017 118.9053 108.7646 108.2201 108.44 106.5668 105.0916 116.0892 109.9451 110.1191 109.3794 102.5454 108.3294 113.9948 109.1337 107.1338 109.1307 108.7157 108.5972 111.019 110.0573 110.5647 109.0264 108.6625 107.4203 110.7838 112.091 111.4837 107.6087 107.5792 107.07 111.5063 109.8199 109.9982 109.2578 108.9224 107.2329 111.2688 109.3131 113.3742 106.9073 109.5914 106.056 113.5086 114.0659 107.6603 111.5043 105.3332 103.8135 111.0194 110.9809 110.2593 108.3157 108.0755 108.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 23 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 4 7 3 4 7 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 19 20 21 19 20 21 19 20 21 9 10 16 9 10 16 9 10 16 8 17 18 8 17 18 8 17 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 24 25 11 24 25 11 24 25 32 33 34 32 33 34 32 33 34 -55.6088 -177.7746 61.1467 -171.578 66.2562 -54.8225 -58.5056 176.8004 63.1393 63.1926 -61.5014 -175.1625 -175.096 60.21 -53.4511 -56.754 178.4447 59.1553 -178.2208 56.9779 -62.3115 62.0941 -62.7072 178.0034 177.2588 57.0435 -62.9694 -64.7002 175.0844 55.0715 56.8436 -63.3718 176.6154 54.8855 -67.3994 175.2009 179.7369 57.452 -59.9477 -67.5864 170.1287 52.729 177.0189 -62.1786 56.3356 -57.8905 62.9119 -178.5739 56.9311 177.7336 -63.7522 49.5379 167.3845 -74.5334 171.8245 -70.329 47.7531 -69.8865 47.96 166.0421 -29.986 99.2175 -146.1615 -155.1515 -25.948 88.6731 86.4853 -144.3112 -29.6901 -178.2301 60.5155 -57.2779 60.361 -60.8934 -178.6868 -56.4293 -177.6837 64.5229 60.4275 -60.0974 -179.8279 -177.9915 61.4835 -58.2469 -61.1508 178.3243 58.5938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 6328 NPrTT= 30681 LenC2= 6060 LenP2D= 20476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.89D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00202 0.00257 0.00336 0.00388 0.00448 0.00480 0.00512 0.00642 0.00900 0.03055 0.03440 0.03517 0.03545 0.03589 0.03684 0.04548 0.04577 0.04731 0.04802 0.04857 0.05107 0.05296 0.05351 0.05460 0.05511 0.05544 0.05545 0.05616 0.05664 0.05735 0.06062 0.06542 0.08246 0.08454 0.08888 0.09923 0.12001 0.12252 0.12317 0.12546 0.14874 0.15332 0.15786 0.15891 0.15928 0.15976 0.15998 0.16004 0.16017 0.16027 0.16049 0.16101 0.16452 0.16636 0.16874 0.17116 0.18324 0.21622 0.21939 0.22120 0.22686 0.26136 0.27261 0.27973 0.28518 0.28867 0.29481 0.29710 0.30786 0.31108 0.32303 0.33416 0.33620 0.33784 0.33908 0.33970 0.34046 0.34088 0.34097 0.34147 0.34169 0.34181 0.34228 0.34246 0.34279 0.34284 0.34366 0.34420 0.34452 0.34736 0.35079 0.36663 0.43819 0.44355 0.52958 RFO step: Lambda=-2.74454128D-07. 1 2 3 0.00167231 0.00000165 0.00000000 0.00000113 0.00000019 0.00000019 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 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 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 2.82080 1.94269 1.94375 2.96595 2.95296 2.95655 2.95408 2.09800 2.10089 2.92389 2.09770 2.08523 2.93114 2.92355 2.10398 2.92419 2.09540 2.09706 2.09263 2.08949 2.09153 2.91747 2.09646 2.09578 2.09311 2.09162 2.08494 2.09069 2.08653 2.09223 2.09099 2.09122 2.08937 1.95674 1.95477 1.92112 1.92790 1.89608 1.94183 1.93014 1.86165 1.90634 2.13839 1.84942 1.87790 1.88413 1.85294 1.84157 2.03152 1.88022 1.89771 1.89612 1.88589 1.86593 1.98262 2.01362 1.81376 1.91769 1.85507 1.86729 1.95711 1.93454 1.91746 1.89439 1.88971 1.86787 1.94992 1.94395 1.92214 1.88334 1.88121 1.88068 1.97182 1.90393 1.90424 1.91228 1.91336 1.85450 1.94569 1.92644 1.93063 1.87671 1.89943 1.88299 1.95208 1.92676 1.92071 1.89854 1.87934 1.88452 1.93686 1.93726 1.94662 1.87831 1.88099 1.88100 -0.94100 -3.06092 1.12314 -3.11067 1.05260 -1.04652 -0.67084 -2.83917 1.48064 1.42878 -0.73954 -2.70293 -2.78339 1.33147 -0.63192 -0.95461 -3.08788 1.17908 -3.07316 1.07676 -0.93947 1.16638 -0.96689 -2.98312 -3.10108 1.07449 -1.01103 -0.99744 -3.10506 1.09261 1.08906 -1.01856 -3.10408 1.31465 -0.92201 -2.96035 -2.81603 1.23049 -0.80784 -0.84823 -3.08490 1.15996 -3.09618 -0.97601 1.08470 -0.97127 1.14890 -3.07357 1.04713 -3.11589 -1.05517 0.81501 2.89950 -1.30102 3.10013 -1.09856 0.98410 -1.16855 0.91595 2.99861 -0.92211 1.19445 -3.01024 3.09252 -1.07411 1.00438 1.08576 -3.08086 -1.00237 -3.12967 1.02220 -0.99676 1.01047 -1.12084 -3.13981 -1.01136 3.14052 1.12156 1.04402 -1.04386 3.14154 -3.11254 1.08275 -1.01503 -1.08377 3.11153 1.01374 -0.00007 -0.00002 -0.00004 0.00012 -0.00011 0.00000 0.00006 0.00000 -0.00002 -0.00001 -0.00002 -0.00012 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00004 0.00000 -0.00004 0.00011 -0.00003 -0.00003 -0.00006 -0.00002 0.00001 -0.00014 0.00003 0.00005 0.00005 0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00004 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00008 -0.00006 0.00010 -0.00003 -0.00001 0.00007 -0.00002 0.00000 0.00003 -0.00003 -0.00012 0.00004 -0.00006 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00011 -0.00011 -0.00002 0.00023 -0.00001 0.00003 0.00021 0.00003 -0.00012 -0.00019 0.00009 -0.00006 -0.00001 0.00020 -0.00013 0.00010 -0.00020 0.00004 0.00013 0.00012 -0.00002 -0.00002 -0.00006 -0.00021 -0.00002 0.00012 -0.00009 -0.00002 0.00000 0.00002 0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00012 0.00013 0.00004 0.00008 -0.00017 -0.00009 0.00008 -0.00001 -0.00013 -0.00003 0.00019 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00031 0.00017 0.00021 0.00029 0.00015 0.00019 -0.00144 -0.00137 -0.00126 -0.00151 -0.00143 -0.00133 -0.00135 -0.00127 -0.00117 -0.00065 -0.00094 -0.00103 -0.00058 -0.00087 -0.00096 -0.00072 -0.00101 -0.00109 0.00019 0.00012 0.00020 0.00003 -0.00003 0.00004 0.00031 0.00025 0.00032 -0.00037 -0.00059 -0.00039 -0.00034 -0.00056 -0.00036 -0.00045 -0.00067 -0.00047 -0.00038 -0.00034 -0.00030 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00060 0.00060 0.00039 0.00088 0.00087 0.00066 0.00059 0.00059 0.00038 0.00232 0.00214 0.00242 0.00204 0.00186 0.00214 0.00223 0.00205 0.00234 0.00069 0.00066 0.00067 0.00057 0.00054 0.00055 0.00056 0.00053 0.00054 0.00024 0.00025 0.00026 0.00027 0.00028 0.00029 0.00026 0.00027 0.00028 -0.00010 -0.00005 0.00001 0.00005 -0.00021 0.00003 -0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00009 -0.00003 0.00005 0.00003 0.00005 0.00006 -0.00002 -0.00001 0.00003 0.00003 0.00005 0.00001 0.00002 0.00000 0.00010 -0.00004 0.00005 0.00000 -0.00006 -0.00001 0.00002 0.00001 0.00009 0.00006 0.00020 0.00009 -0.00025 0.00016 0.00020 0.00007 -0.00026 -0.00007 -0.00005 0.00005 -0.00007 0.00009 0.00007 -0.00049 -0.00005 0.00024 0.00017 0.00017 -0.00001 0.00006 -0.00023 0.00005 0.00006 -0.00008 0.00016 0.00007 -0.00003 -0.00029 -0.00003 0.00031 -0.00002 -0.00003 0.00001 -0.00002 -0.00006 0.00001 0.00010 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00005 0.00001 0.00003 -0.00002 0.00002 -0.00015 0.00005 0.00005 -0.00014 -0.00002 0.00022 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00038 0.00024 0.00063 0.00001 -0.00014 0.00025 0.00019 0.00040 0.00031 0.00007 0.00028 0.00019 -0.00009 0.00011 0.00003 0.00090 0.00105 0.00096 0.00082 0.00097 0.00089 0.00077 0.00093 0.00084 0.00107 0.00117 0.00105 0.00132 0.00141 0.00130 0.00146 0.00155 0.00143 0.00023 0.00030 0.00019 0.00004 0.00010 0.00000 0.00013 0.00020 0.00009 0.00197 0.00196 0.00173 0.00169 0.00168 0.00145 0.00186 0.00185 0.00162 -0.00029 -0.00027 -0.00027 -0.00050 -0.00048 -0.00048 -0.00032 -0.00031 -0.00031 -0.00104 -0.00128 -0.00095 -0.00098 -0.00122 -0.00089 -0.00100 -0.00124 -0.00091 0.00089 0.00087 0.00088 0.00090 0.00088 0.00089 0.00078 0.00076 0.00077 0.00050 0.00048 0.00053 0.00051 0.00050 0.00054 0.00049 0.00048 0.00052 -0.00012 -0.00014 -0.00005 0.00015 -0.00023 0.00002 0.00005 0.00002 0.00000 0.00003 -0.00005 -0.00020 0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00008 -0.00005 0.00003 -0.00005 -0.00005 -0.00002 0.00001 -0.00001 0.00005 0.00010 0.00022 -0.00002 -0.00036 0.00014 0.00043 0.00006 -0.00023 0.00014 -0.00001 -0.00007 -0.00026 0.00018 0.00002 -0.00050 0.00015 0.00011 0.00027 -0.00003 0.00003 0.00019 -0.00010 0.00003 0.00004 -0.00014 -0.00005 0.00005 0.00009 -0.00038 -0.00005 0.00030 0.00000 0.00002 0.00003 -0.00005 -0.00005 0.00000 0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00017 0.00014 0.00008 0.00006 -0.00015 -0.00024 0.00013 0.00003 -0.00027 -0.00005 0.00042 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00004 0.00069 0.00041 0.00084 0.00029 0.00001 0.00044 -0.00125 -0.00097 -0.00095 -0.00143 -0.00115 -0.00113 -0.00144 -0.00116 -0.00114 0.00025 0.00011 -0.00006 0.00024 0.00010 -0.00007 0.00006 -0.00008 -0.00025 0.00126 0.00129 0.00125 0.00135 0.00138 0.00134 0.00177 0.00180 0.00176 -0.00014 -0.00029 -0.00020 -0.00031 -0.00046 -0.00036 -0.00032 -0.00047 -0.00038 0.00159 0.00162 0.00143 0.00165 0.00168 0.00150 0.00182 0.00185 0.00166 0.00032 0.00033 0.00012 0.00038 0.00039 0.00018 0.00027 0.00028 0.00007 0.00128 0.00086 0.00148 0.00106 0.00064 0.00126 0.00123 0.00081 0.00143 0.00158 0.00153 0.00155 0.00147 0.00142 0.00144 0.00134 0.00129 0.00131 0.00074 0.00073 0.00079 0.00078 0.00077 0.00083 0.00075 0.00074 0.00080 2.82068 1.94256 1.94370 2.96610 2.95273 2.95657 2.95413 2.09802 2.10088 2.92392 2.09765 2.08502 2.93116 2.92354 2.10401 2.92420 2.09544 2.09700 2.09261 2.08949 2.09154 2.91748 2.09645 2.09580 2.09307 2.09169 2.08489 2.09071 2.08647 2.09218 2.09097 2.09123 2.08936 1.95678 1.95487 1.92134 1.92788 1.89571 1.94197 1.93057 1.86170 1.90611 2.13853 1.84941 1.87784 1.88386 1.85311 1.84158 2.03102 1.88037 1.89782 1.89639 1.88586 1.86596 1.98281 2.01352 1.81379 1.91773 1.85493 1.86724 1.95716 1.93463 1.91707 1.89434 1.89002 1.86787 1.94994 1.94397 1.92208 1.88329 1.88122 1.88073 1.97187 1.90392 1.90422 1.91229 1.91332 1.85449 1.94573 1.92627 1.93077 1.87678 1.89949 1.88283 1.95184 1.92689 1.92074 1.89827 1.87929 1.88493 1.93689 1.93724 1.94663 1.87831 1.88102 1.88096 -0.94031 -3.06052 1.12398 -3.11037 1.05261 -1.04608 -0.67209 -2.84013 1.47969 1.42735 -0.74070 -2.70406 -2.78483 1.33031 -0.63306 -0.95436 -3.08777 1.17901 -3.07292 1.07686 -0.93954 1.16644 -0.96697 -2.98337 -3.09982 1.07578 -1.00979 -0.99608 -3.10368 1.09394 1.09083 -1.01676 -3.10232 1.31451 -0.92230 -2.96054 -2.81634 1.23003 -0.80821 -0.84856 -3.08537 1.15958 -3.09460 -0.97440 1.08613 -0.96962 1.15058 -3.07208 1.04895 -3.11404 -1.05351 0.81532 2.89983 -1.30090 3.10051 -1.09817 0.98428 -1.16828 0.91623 2.99868 -0.92082 1.19531 -3.00877 3.09358 -1.07347 1.00563 1.08700 -3.08005 -1.00095 -3.12809 1.02374 -0.99521 1.01193 -1.11942 -3.13836 -1.01002 -3.14138 1.12287 1.04476 -1.04313 -3.14086 -3.11177 1.08352 -1.01421 -1.08302 3.11227 1.01454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000029 0.007996 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.718643e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 22 23 3 4 7 5 12 13 6 14 15 9 10 16 8 17 18 19 20 21 11 24 25 26 27 28 29 30 31 32 33 34 1.4927 1.028 1.0286 1.5695 1.5626 1.5645 1.5632 1.1102 1.1117 1.5473 1.1101 1.1035 1.5511 1.5471 1.1134 1.5474 1.1088 1.1097 1.1074 1.1057 1.1068 1.5439 1.1094 1.109 1.1076 1.1068 1.1033 1.1063 1.1041 1.1072 1.1065 1.1066 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 22 1 1 1 3 3 4 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 9 9 10 4 4 4 8 8 17 2 2 2 19 19 20 6 6 6 11 11 24 5 5 5 26 26 27 5 5 5 29 29 30 8 8 8 32 32 33 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 23 23 3 4 7 4 7 7 5 12 13 12 13 13 6 14 15 14 15 15 9 10 16 10 16 16 8 17 18 17 18 18 19 20 21 20 21 21 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.1127 111.9999 110.0722 110.4604 108.6371 111.2586 110.5889 106.6646 109.225 122.5207 105.964 107.5959 107.9526 106.1654 105.514 116.3972 107.7285 108.731 108.6395 108.0535 106.9099 113.5957 115.3718 103.9209 109.8754 106.288 106.9878 112.134 110.841 109.8622 108.5407 108.2727 107.0213 111.722 111.38 110.1302 107.9073 107.7856 107.7552 112.9771 109.0869 109.1047 109.5655 109.6274 106.255 111.4797 110.377 110.6169 107.5273 108.8293 107.8872 111.8462 110.3954 110.0487 108.7784 107.678 107.9748 110.9742 110.997 111.5331 107.6193 107.773 107.7732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 23 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 3 4 7 3 4 7 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 19 20 21 19 20 21 19 20 21 9 10 16 9 10 16 9 10 16 8 17 18 8 17 18 8 17 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 24 25 11 24 25 11 24 25 32 33 34 32 33 34 32 33 -53.9154 -175.378 64.3515 -178.228 60.3095 -59.9611 -38.4364 -162.6722 84.8342 81.8631 -42.3727 -154.8663 -159.4767 76.2875 -36.2061 -54.695 -176.9225 67.5561 -176.0788 61.6937 -53.8277 66.8288 -55.3987 -170.9201 -177.6786 61.5636 -57.928 -57.1489 -177.9066 62.6018 62.3986 -58.3591 -177.8507 75.3238 -52.8276 -169.6153 -161.3468 70.5018 -46.286 -48.6002 -176.7516 66.4607 -177.3982 -55.9215 62.1488 -55.6498 65.8269 -176.1028 59.9962 -178.5271 -60.4568 46.6964 166.1294 -74.5427 177.6242 -62.9429 56.385 -66.953 52.48 171.8079 -52.8328 68.4371 -172.4743 177.1881 -61.542 57.5466 62.2097 -176.5204 -57.4318 -179.3171 58.568 -57.1102 57.8954 -64.2196 -179.8977 -57.9465 -180.0614 64.2604 59.8182 -59.809 -180.0033 -178.3357 62.0371 -58.1572 -62.0954 178.2774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 0.000000 1.468190 0.000000 2.475032 1.558960 0.000000 2.474794 1.551482 2.560820 0.000000 3.103832 2.675144 1.547298 3.215204 0.000000 3.028920 2.619756 3.972577 1.536163 4.644622 0.000000 2.427307 1.542690 2.504283 2.551548 3.957985 3.139777 0.000000 4.415487 3.952217 5.082214 2.527923 5.501910 1.530883 4.547220 0.000000 2.863474 3.187238 2.579028 3.825166 1.527905 4.968823 4.553373 5.884608 0.000000 3.830318 3.210118 2.511031 2.970458 1.534494 4.345219 4.582518 4.786780 2.495176 0.000000 5.367643 5.139208 6.428823 3.883003 6.902012 2.522268 5.522890 1.520409 7.122274 6.251331 0.000000 3.414572 2.177401 1.099203 2.796165 2.162947 4.249917 2.719111 5.202705 3.504104 2.704183 6.606487 0.000000 2.728160 2.171018 1.100191 3.498610 2.139001 4.776713 2.654703 6.018942 2.846033 3.437192 7.286768 1.745966 0.000000 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2.764280 3.517526 4.120430 4.173406 1.106790 5.603516 4.398168 5.185061 6.577162 3.285444 2.328591 3.745681 4.352614 4.697491 3.817877 4.462968 1.788858 1.787169 0.000000 1.028028 2.107202 2.704896 3.401585 3.136732 3.998128 2.796152 5.474682 2.787852 3.874462 6.412386 3.750439 2.774455 4.242969 3.692106 4.110126 4.183548 3.680948 3.795776 3.198816 2.617556 0.000000 1.028589 2.106295 3.429873 2.712030 4.068578 2.672497 2.760933 4.145178 4.124351 4.312782 4.866407 4.222190 3.842149 3.705309 3.138194 5.121915 2.846243 2.146191 3.787831 2.629823 3.090452 1.685425 0.000000 5.031387 4.254480 5.231210 2.793195 6.099191 2.178986 4.609056 1.109400 7.237320 5.635521 2.182069 4.894357 6.088349 2.526839 3.126727 6.733698 2.523053 3.085167 4.515521 4.341403 5.710872 6.007960 4.833816 0.000000 4.641412 4.272893 5.203282 2.781728 5.658299 2.178952 5.133701 1.109041 6.657352 4.834552 2.182600 5.090243 6.206172 3.062381 2.542611 6.413184 3.086735 2.519833 5.331830 4.962094 6.155511 5.667866 4.457053 1.774693 0.000000 3.447544 3.690016 2.785309 4.978940 2.211543 6.148077 4.455580 7.434826 1.107628 3.512728 8.659396 3.715003 2.431448 5.495575 4.915118 2.547565 6.501773 6.040541 5.003065 5.333925 4.029293 2.821175 4.399617 7.766136 7.382439 0.000000 4.159178 4.501582 3.546788 5.396408 2.196938 6.583509 5.659876 7.650758 1.106835 2.807789 8.908378 4.315207 3.674159 5.970634 4.956947 2.434108 7.192765 6.381133 6.177758 6.496227 5.488942 3.817871 5.101065 8.052890 7.337225 1.786154 0.000000 2.561555 3.329055 2.985102 4.319239 2.197349 5.253295 4.507503 6.470246 1.103304 2.756556 7.579664 4.002774 3.219873 5.116423 4.043528 3.076348 5.794256 4.896363 5.262347 5.153989 4.378828 2.199426 3.414772 7.011904 6.290624 1.798041 1.786761 0.000000 4.029403 3.499806 2.864699 3.172787 2.211620 4.465544 4.900310 4.900353 3.515003 1.106344 6.355672 2.763171 3.875834 3.384559 2.306291 2.526980 5.343818 4.695358 5.024535 5.604912 5.471136 4.583122 4.781487 5.050315 4.359789 4.386686 3.811810 3.797859 0.000000 2.917367 3.097855 2.959805 3.054741 2.191613 4.024449 4.660382 4.754230 2.794244 1.104142 6.000462 3.459067 3.900839 3.797233 2.207499 3.082133 4.933097 3.828670 5.169320 5.201502 5.115238 3.451520 3.596801 5.267428 4.253824 3.802484 3.191470 2.558587 1.797105 0.000000 4.376502 4.359802 3.568078 4.468081 2.189441 5.657633 5.831743 6.269048 2.757399 1.107163 7.605111 3.879330 4.336903 4.930037 3.611917 2.468685 6.539913 5.586769 6.165321 6.575846 6.142947 4.644843 5.210946 6.611567 5.672874 3.793603 2.571556 3.057405 1.787102 1.788698 0.000000 5.307884 5.398126 6.746847 4.275781 7.357604 2.844103 5.883651 2.197909 8.007987 6.731168 1.106503 6.887964 7.569592 4.782201 4.429769 8.287223 3.158284 2.602238 6.320080 5.254628 6.795158 6.252465 4.634238 3.108405 2.548713 8.612838 8.787354 7.366690 6.542669 5.898225 7.576499 0.000000 5.654401 5.383531 6.768455 4.283296 7.703847 2.844433 5.429051 2.198290 8.499252 7.331167 1.106625 6.743375 7.472615 4.455988 4.791116 8.539043 2.606719 3.156499 5.643906 4.669296 6.392664 6.564477 5.000264 2.547983 3.108959 8.945973 9.396852 7.995324 7.024421 6.670876 8.306939 1.786127 0.000000 6.436480 6.146476 7.339754 4.766865 8.026664 3.541090 6.541219 2.204312 8.941470 7.329170 1.105645 7.208700 8.215667 4.889999 4.906838 8.809582 3.808855 3.804919 6.690705 5.984639 7.574400 7.432932 5.920600 2.530615 2.530928 9.563839 9.704045 8.467343 6.874882 6.679694 8.184689 1.787087 1.787188 0.000000 1.6889025 0.4935890 0.4399151 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= 155 155 155 155 155 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6328 NPrTT= 30681 LenC2= 6013 LenP2D= 20163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -448.543288599599 -448.655045366791 -0.111756767192 -448.942455870839 -0.287410504048 -448.945291856588 -0.002835985749 -448.948287454424 -0.002995597835 -448.948320769379 -0.000033314956 -448.948325207235 -0.000004437856 -448.948603231581 -0.000278024346 -448.948603629065 -0.000000397484 -448.948603622453 0.000000006611 -448.948603655005 -0.000000032551 -448.948603655610 -0.000000000605 -448.948603655655 -0.000000000045 -448.948603655667 -0.000000000012 -448.948603656 14 4.470842196603e+02 -2.424807277919e+03 8.371670793672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017059. IVT= 93810 IEndB= 93810 NGot= 4160749568 MDV= 4085667378 LenX= 4085667378 LenY= 4085642601 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01254220e-01 -4.49932991e-01 -1.84134228e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001338864 0.003584127 0.014903723 0.002649760 -0.000446536 -0.011953637 0.004686726 -0.002975515 0.007617541 -0.007364045 -0.008049124 0.012267804 -0.025678468 -0.004320425 0.000863044 0.002797856 -0.004006060 -0.009588951 -0.003105489 0.000415806 -0.012451555 -0.000122612 -0.004360862 0.002722078 0.011869177 0.007599547 0.004659598 0.020397724 0.023858455 -0.008344602 -0.005515843 0.003162621 -0.000712987 -0.002704796 0.000464213 -0.005874676 0.003087497 -0.008832485 0.002664712 0.000497059 -0.000013700 -0.006612825 0.009050032 0.007638268 0.000488773 0.005978186 -0.001273393 -0.003942448 -0.005635772 -0.007501936 -0.001398883 0.001159854 -0.000532797 0.008307890 -0.001638839 -0.002623883 -0.008514353 -0.006236187 -0.000863338 0.003103179 0.006130398 -0.002630119 0.001663482 0.011938921 -0.001817812 0.003360633 -0.011800396 -0.000262514 0.004789697 0.001047424 0.001302604 -0.008024254 0.004634247 0.006840872 0.001239717 0.001503536 -0.005520319 0.005038468 0.007351856 0.006770336 0.000720197 -0.004900103 -0.006195051 -0.000328418 -0.005402258 -0.001929391 -0.002580256 -0.006587885 -0.002767633 0.003065992 0.004183856 0.008066121 -0.002515155 -0.000436244 -0.000814923 0.007256445 -0.003562565 -0.006308725 -0.001478349 -0.006933742 0.004343571 -0.000411625 0.025678468 0.006861576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -448.966402635424 -448.966580769690 -0.000178134265 -448.966784190761 -0.000203421072 -448.966784094809 0.000000095952 -448.966784624696 -0.000000529887 -448.966784640269 -0.000000015573 -448.966784644867 -0.000000004597 -448.966784644953 -0.000000000086 -448.966784644954 -0.000000000001 -448.966784645 9 4.463764094597e+02 -2.392626774826e+03 8.214865330699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017059. IVT= 93810 IEndB= 93810 NGot= 4160749568 MDV= 4085667378 LenX= 4085667378 LenY= 4085642601 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -13.962552 -9.928934 -9.891493 -9.885785 -9.883185 -9.880899 -9.877456 -9.877313 -9.874374 -9.866583 -9.864553 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-0.000009282 0.000001943 0.000037828 -0.000008910 -0.000027705 0.000004735 -0.000001025 0.000008816 -0.000015411 0.000006593 -0.000014979 -0.000000277 0.000005782 0.000011128 -0.000013981 0.000010703 -0.000020231 0.000021294 0.000024383 -0.000033769 -0.000007709 0.000004235 0.000005623 0.000005186 0.000003552 0.000001669 -0.000007992 0.000004168 0.000000747 0.000009669 0.000027161 -0.000002372 0.000056889 0.000001234 -0.000012308 -0.000008688 -0.000014036 0.000010530 -0.000020007 -0.000012550 -0.000046129 -0.000001823 -0.000025369 -0.000035963 0.000001343 0.000003508 -0.000005979 -0.000001163 0.000003061 0.000003709 0.000003105 -0.000005118 0.000000468 134.1137 Gaussian 09 GINC-KIMIK2124 CBGUSER 000041753 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31353.inp" -scrdir="/scratch/" chk=000041753-Freq.chk nprocshared=8 mem=31GB #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 000041753 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000249 0.000065 0.077438 0.022840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.128614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.7970713807 156 356 156 45 45 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 34 34 34 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 0 134.1137 0.000000 1.492703 0.000000 2.515840 1.569514 0.000000 2.482106 1.562639 2.574911 0.000000 3.065992 2.746837 1.563234 3.477027 0.000000 3.015823 2.643049 3.999555 1.547254 4.871547 0.000000 2.523782 1.564541 2.513866 2.549446 3.981939 3.184505 0.000000 4.463251 4.000369 5.137451 2.567617 5.874062 1.547413 4.550069 0.000000 3.148220 3.462183 2.605901 4.499984 1.551093 5.675438 4.570845 6.846514 0.000000 3.477849 3.300649 2.628631 3.376755 1.547075 4.625830 4.785427 5.318667 2.535938 0.000000 5.436108 5.219085 6.513811 3.951960 7.263436 2.577428 5.578144 1.543859 8.091825 6.694490 0.000000 3.418956 2.157416 1.110214 2.617200 2.178567 4.128172 2.833036 5.026469 3.516086 2.946236 6.489054 0.000000 2.950295 2.180440 1.111742 3.478121 2.155777 4.783742 2.519676 6.029472 2.715018 3.536123 7.339280 1.768845 0.000000 3.429100 2.174966 2.796181 1.110056 3.864532 2.173503 2.713409 2.763163 5.098931 3.852584 4.214037 2.389077 3.627350 0.000000 2.774050 2.183319 2.744801 1.103455 3.134687 2.160978 3.498385 2.786264 4.220807 2.582268 4.217779 2.797402 3.809042 1.778314 0.000000 4.113935 3.589948 2.126211 4.260821 1.113381 5.746120 4.622383 6.650165 2.148071 2.153965 8.104837 2.330030 2.443062 4.409097 3.926182 0.000000 3.334817 2.891133 4.353631 2.200978 5.465523 1.108840 2.848940 2.171453 6.200718 5.472304 2.792942 4.473901 4.937357 2.561572 3.092512 6.306077 0.000000 2.712679 2.922812 4.323964 2.189112 4.970013 1.109716 3.644560 2.168587 5.513491 4.641686 2.789447 4.691769 5.087039 3.095220 2.499217 5.964520 1.783647 0.000000 3.490227 2.226320 2.742081 2.832598 4.303199 3.600194 1.107373 4.722000 5.138001 5.113697 5.831308 2.626564 2.721162 2.536424 3.789621 4.727927 3.231578 4.306951 0.000000 2.815242 2.220740 3.501495 2.793647 4.889533 2.843233 1.105711 4.206580 5.400091 5.510043 4.976428 3.809921 3.594617 3.044253 3.836379 5.624957 2.185372 3.256128 1.789369 0.000000 2.768292 2.205599 2.764279 3.517526 4.120429 4.173406 1.106790 5.603517 4.398167 5.185061 6.577162 3.285444 2.328590 3.745681 4.352613 4.697491 3.817877 4.462968 1.788857 1.787170 0.000000 1.028028 2.107202 2.704895 3.401585 3.136732 3.998127 2.796152 5.474682 2.787852 3.874462 6.412386 3.750439 2.774455 4.242969 3.692106 4.110126 4.183548 3.680949 3.795776 3.198817 2.617556 0.000000 1.028589 2.106295 3.429873 2.712030 4.068578 2.672496 2.760933 4.145178 4.124351 4.312782 4.866407 4.222191 3.842149 3.705309 3.138194 5.121916 2.846243 2.146191 3.787831 2.629824 3.090453 1.685426 0.000000 5.031386 4.254480 5.231210 2.793195 6.099191 2.178986 4.609056 1.109400 7.237320 5.635521 2.182069 4.894357 6.088349 2.526839 3.126727 6.733699 2.523052 3.085166 4.515520 4.341402 5.710872 6.007960 4.833816 0.000000 4.641412 4.272893 5.203282 2.781728 5.658299 2.178952 5.133702 1.109041 6.657353 4.834553 2.182600 5.090244 6.206172 3.062380 2.542611 6.413184 3.086735 2.519834 5.331831 4.962094 6.155511 5.667867 4.457053 1.774693 0.000000 3.447543 3.690015 2.785309 4.978940 2.211543 6.148076 4.455579 7.434826 1.107628 3.512728 8.659396 3.715003 2.431448 5.495575 4.915117 2.547566 6.501773 6.040541 5.003065 5.333925 4.029292 2.821175 4.399617 7.766135 7.382439 0.000000 4.159178 4.501581 3.546788 5.396408 2.196938 6.583508 5.659876 7.650757 1.106835 2.807788 8.908377 4.315207 3.674159 5.970633 4.956946 2.434108 7.192765 6.381133 6.177758 6.496227 5.488941 3.817870 5.101065 8.052890 7.337224 1.786155 0.000000 2.561556 3.329055 2.985102 4.319239 2.197349 5.253295 4.507503 6.470246 1.103304 2.756556 7.579664 4.002775 3.219874 5.116424 4.043528 3.076349 5.794256 4.896364 5.262347 5.153990 4.378828 2.199426 3.414772 7.011904 6.290625 1.798041 1.786761 0.000000 4.029403 3.499805 2.864699 3.172787 2.211620 4.465543 4.900309 4.900353 3.515004 1.106344 6.355671 2.763170 3.875834 3.384558 2.306290 2.526980 5.343817 4.695357 5.024535 5.604912 5.471135 4.583122 4.781486 5.050315 4.359789 4.386686 3.811810 3.797859 0.000000 2.917367 3.097855 2.959805 3.054741 2.191613 4.024448 4.660381 4.754229 2.794245 1.104141 6.000461 3.459068 3.900839 3.797233 2.207498 3.082133 4.933096 3.828670 5.169320 5.201502 5.115238 3.451521 3.596801 5.267428 4.253824 3.802484 3.191470 2.558588 1.797105 0.000000 4.376502 4.359801 3.568078 4.468081 2.189441 5.657632 5.831742 6.269047 2.757399 1.107162 7.605110 3.879329 4.336903 4.930036 3.611917 2.468685 6.539912 5.586769 6.165321 6.575846 6.142946 4.644842 5.210946 6.611567 5.672874 3.793603 2.571555 3.057404 1.787102 1.788698 0.000000 5.307883 5.398125 6.746846 4.275781 7.357603 2.844102 5.883650 2.197908 8.007987 6.731168 1.106503 6.887963 7.569592 4.782201 4.429769 8.287223 3.158284 2.602238 6.320080 5.254627 6.795157 6.252465 4.634237 3.108405 2.548713 8.612838 8.787353 7.366690 6.542669 5.898224 7.576498 0.000000 5.654401 5.383531 6.768455 4.283296 7.703847 2.844434 5.429051 2.198290 8.499252 7.331168 1.106626 6.743375 7.472615 4.455989 4.791117 8.539043 2.606719 3.156500 5.643906 4.669296 6.392664 6.564478 5.000265 2.547983 3.108960 8.945973 9.396853 7.995325 7.024421 6.670876 8.306939 1.786127 0.000000 6.436480 6.146476 7.339754 4.766865 8.026664 3.541090 6.541219 2.204312 8.941470 7.329170 1.105645 7.208700 8.215667 4.889999 4.906838 8.809582 3.808855 3.804919 6.690705 5.984639 7.574400 7.432932 5.920599 2.530615 2.530927 9.563839 9.704045 8.467343 6.874882 6.679694 8.184689 1.787087 1.787187 0.000000 C10H23N 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 0 134.1137 1.6889026 0.4935890 0.4399152 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= 6328 NPrTT= 30681 LenC2= 6013 LenP2D= 20163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -448.589376119206 -448.695772966815 -0.106396847610 -448.961691719910 -0.265918753094 -448.963599967157 -0.001908247248 -448.966702685941 -0.003102718784 -448.966729407244 -0.000026721303 -448.966733155128 -0.000003747884 -448.966763299656 -0.000030144528 -448.966763547366 -0.000000247710 -448.966763540315 0.000000007050 -448.966763561857 -0.000000021542 -448.966763561980 -0.000000000123 -448.966763562002 -0.000000000022 -448.966763562014 -0.000000000012 -448.966763562 14 4.463764182351e+02 -2.392626851565e+03 8.214865983874e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017327. IVT= 94078 IEndB= 94078 NGot= 4160749568 MDV= 4085667110 LenX= 4085667110 LenY= 4085642333 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= 12246 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76933016. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.00D-15 1.00D-09 XBig12= 9.89D+01 1.65D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.00D-15 1.00D-09 XBig12= 4.72D+00 2.91D-01. 102 vectors produced by pass 2 Test12= 5.00D-15 1.00D-09 XBig12= 1.21D-02 9.50D-03. 101 vectors produced by pass 3 Test12= 5.00D-15 1.00D-09 XBig12= 1.24D-06 8.09D-05. 35 vectors produced by pass 4 Test12= 5.00D-15 1.00D-09 XBig12= 3.99D-11 5.85D-07. 3 vectors produced by pass 5 Test12= 5.00D-15 1.00D-09 XBig12= 1.59D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 445 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.638 0.362 111.696 -0.967 -0.386 103.103 182.730 0.643 173.600 -1.318 -1.220 177.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.800S Tue May 9 01:49:10 2017 -13.96255 -9.92894 -9.89149 -9.88579 -9.88319 -9.88090 -9.87745 -9.87731 -9.87437 -9.86658 -9.86455 -0.79988 -0.71213 -0.70764 -0.67174 -0.63386 -0.60044 -0.59688 -0.56556 -0.51757 -0.49587 -0.47199 -0.43084 -0.41758 -0.39581 -0.39234 -0.37510 -0.37158 -0.36070 -0.35064 -0.34281 -0.33537 -0.33116 -0.31889 -0.31049 -0.30521 -0.29778 -0.28894 -0.28235 -0.27377 -0.27240 -0.26633 -0.25772 -0.24683 -0.16864 0.06005 0.08791 0.09689 0.10176 0.10909 0.11579 0.11988 0.12736 0.13342 0.14010 0.14174 0.14925 0.15320 0.15558 0.16844 0.16998 0.17529 0.17976 0.18151 0.18679 0.19109 0.19252 0.19875 0.20873 0.21465 0.21888 0.22402 0.23137 0.23440 0.23861 0.24452 0.26650 0.26986 0.28177 0.29067 0.29621 0.31385 0.31935 0.33026 0.33076 0.34731 0.34928 0.35482 0.36340 0.36765 0.38747 0.39468 0.41458 0.42302 0.42472 0.45110 0.45786 0.46808 0.47872 0.49366 0.50104 0.52584 0.53577 0.55711 0.57888 0.59264 0.60565 0.67796 0.71745 0.74678 0.79025 0.84043 0.86565 0.89433 0.90515 0.94111 0.96723 0.97959 0.99012 0.99577 1.01538 1.03152 1.04545 1.05724 1.07582 1.08332 1.08712 1.10197 1.10787 1.12533 1.14310 1.14844 1.17443 1.18768 1.20371 1.20895 1.23374 1.26023 1.28221 1.33232 1.34760 1.37415 1.41721 1.49881 1.52602 22.49335 22.53862 22.58634 22.62917 22.64504 22.65833 22.67511 22.68907 22.69848 22.72005 31.52207 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.629585 0.337300 -0.453548 -0.421348 0.011896 -0.391613 -0.771424 -0.355086 -0.733395 -0.726417 -0.699304 0.199880 0.185786 0.175530 0.240931 0.174729 0.194319 0.189751 0.212479 0.212914 0.208917 0.262245 0.260837 0.194483 0.198110 0.198296 0.207095 0.238497 0.202703 0.240182 0.199775 0.210398 0.208519 0.216147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.106503 0.337300 -0.067882 -0.004887 0.186625 -0.007543 -0.137114 0.037508 -0.089507 -0.083757 -0.064241 0.00000 1.15828125e-01 4.40424867e-01 -6.44647125e-02 1.35638264e+02 3.61604171e-01 1.11695843e+02 -9.67076019e-01 -3.85579668e-01 1.03103279e+02 -6.5042 0.0006 0.0007 0.0008 5.6680 11.4550 36.2462 41.9976 67.2198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8744 41.8115 66.9862 95.3867 117.5453 145.0111 188.9752 225.0754 227.8782 242.7025 253.1324 287.0297 298.1770 302.8102 324.2113 356.0537 369.8952 388.2549 403.8764 453.2779 475.1041 607.9504 704.4899 723.9398 742.7491 777.4650 794.1206 855.7569 887.1111 893.0562 908.8677 918.6323 951.7013 960.8055 987.1412 1006.5793 1026.0866 1047.8030 1074.5601 1088.6820 1098.3203 1117.5974 1159.5392 1202.0073 1207.2962 1225.4341 1237.8815 1277.7464 1288.1349 1297.6819 1305.9257 1320.2260 1332.8576 1345.3959 1356.2436 1366.9742 1369.6406 1378.0470 1388.3470 1389.3701 1449.7514 1455.5036 1464.1057 1464.3317 1469.3976 1475.4282 1476.6292 1477.3259 1483.1752 1486.7463 1489.7320 1503.7997 1635.8966 2929.0747 2950.7398 2957.4256 2962.2640 2966.5685 2967.1211 2970.8677 2971.5041 2975.6812 3000.2672 3001.2658 3027.1017 3051.8678 3055.9901 3057.4915 3065.9731 3066.1271 3070.1372 3072.9544 3080.8824 3089.2614 3409.6336 3531.0459 1.9198 2.2412 2.7129 2.7363 2.1368 2.1988 2.2186 1.4019 1.1129 2.4975 1.2675 2.8275 1.5682 1.2109 1.2211 1.9019 2.1122 2.1917 2.3175 2.2630 2.4229 2.4982 1.8372 1.2828 1.7298 1.4880 2.1859 1.7257 1.8545 1.8714 1.4315 1.1922 1.4961 1.5725 1.8133 1.5355 2.6753 1.6157 2.3279 1.7649 2.0412 1.5478 2.3523 2.0810 2.0329 1.4070 1.4098 1.5050 1.2197 1.1621 1.4105 1.4262 1.4512 1.5065 1.6659 1.2889 1.2282 1.2170 1.2175 1.2317 1.0762 1.0773 1.0615 1.0508 1.0628 1.0648 1.0428 1.0630 1.0513 1.0761 1.0588 1.0548 1.0925 1.0767 1.0646 1.0555 1.0403 1.0431 1.0510 1.0364 1.0388 1.0662 1.0983 1.0973 1.1016 1.0991 1.0986 1.0985 1.0997 1.0982 1.0992 1.0966 1.0999 1.0983 1.0446 1.0953 0.0015 0.0023 0.0072 0.0147 0.0174 0.0272 0.0467 0.0418 0.0340 0.0867 0.0479 0.1373 0.0821 0.0654 0.0756 0.1421 0.1703 0.1947 0.2227 0.2739 0.3222 0.5440 0.5372 0.3961 0.5623 0.5299 0.8122 0.7446 0.8599 0.8794 0.6967 0.5928 0.7984 0.8553 1.0411 0.9167 1.6595 1.0451 1.5837 1.2324 1.4507 1.1390 1.8634 1.7715 1.7458 1.2449 1.2728 1.4477 1.1925 1.1530 1.4173 1.4646 1.5190 1.6066 1.8054 1.4191 1.3575 1.3617 1.3826 1.4009 1.3327 1.3447 1.3406 1.3276 1.3520 1.3656 1.3397 1.3669 1.3626 1.4015 1.3845 1.4054 1.7226 5.4426 5.4612 5.4394 5.3784 5.4087 5.4514 5.3894 5.4040 5.5624 5.8252 5.8233 5.9474 6.0317 6.0450 6.0502 6.0904 6.0829 6.1043 6.1011 6.1510 6.1756 7.1548 8.0465 0.1074 0.2450 0.0669 0.2648 0.5286 0.1458 0.2971 23.6290 0.9348 8.0430 0.0330 0.4018 0.5395 5.4233 51.9068 6.6606 1.6335 3.6006 3.1491 2.2907 8.1351 5.4385 122.0789 1.1952 44.4673 0.6270 6.0763 5.1934 1.6064 5.5861 1.6206 3.5215 0.7671 0.4919 10.6042 2.7530 2.0830 1.5415 0.4162 0.7305 15.8959 6.4107 4.4942 8.4348 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