Gaussian 09 GINC-KIMIK2106 CBGUSER 000111445 EM64L-G09RevD.01 29-Aug-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 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s1;s2;s3;s4;s8s10;s9s11;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13567.inp" -scrdir="/scratch/" chk=000111445.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111445 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 5 6 8 5 7 9 6 10 14 16 7 11 15 17 18 19 20 21 22 23 12 24 25 13 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 41 1.4629 1.4706 1.469 1.4629 1.4707 1.469 1.538 1.5327 1.5276 1.0987 1.538 1.5326 1.5275 1.0988 1.0984 1.0984 1.0975 1.0985 1.0974 1.0985 1.5286 1.0983 1.0959 1.5287 1.0984 1.096 1.525 1.0962 1.0975 1.5249 1.0962 1.0976 1.0959 1.0975 1.096 1.0975 1.0949 1.0951 1.0953 1.0953 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 5 5 6 5 5 7 6 6 6 10 10 14 7 7 7 11 11 15 1 1 1 2 2 18 1 1 1 3 3 20 2 2 2 4 4 22 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 12 12 28 4 4 4 13 13 30 8 8 8 10 10 32 9 9 9 11 11 34 3 3 3 36 36 37 4 4 4 39 39 40 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 8 8 7 9 9 10 14 16 14 16 16 11 15 17 15 17 17 2 18 19 18 19 19 3 20 21 20 21 21 4 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 110.4772 110.4567 111.1943 110.4782 110.4528 111.189 110.5879 110.7839 108.4635 110.674 108.3844 107.8468 110.5876 110.784 108.4659 110.6666 108.3846 107.852 109.1105 110.0451 110.1578 110.1659 110.0443 107.3033 111.1958 109.3721 110.6389 108.3303 110.0317 107.1558 111.1949 109.3692 110.638 108.3333 110.0357 107.1535 111.0767 110.7805 111.85 109.3708 106.5451 107.0395 111.0733 110.783 111.8531 109.3687 106.5372 107.0473 110.5142 110.307 110.0316 109.6765 109.2545 106.9851 110.5127 110.3114 110.0303 109.6795 109.2511 106.9839 111.3306 109.742 109.6171 109.6017 109.5029 106.9447 111.3354 109.7379 109.6147 109.6075 109.504 106.9391 110.7562 110.7476 111.3528 107.826 108.003 108.0205 111.3515 110.7451 110.7468 108.0091 108.0286 107.8257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 10 10 10 14 14 14 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 10 10 10 16 16 16 11 11 11 15 15 15 17 17 17 7 7 7 15 15 15 17 17 17 7 7 7 11 11 11 17 17 17 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 18 19 2 18 19 3 20 21 3 20 21 12 24 25 12 24 25 1 18 19 1 18 19 4 22 23 4 22 23 13 26 27 13 26 27 1 20 21 1 20 21 1 20 21 12 28 29 12 28 29 12 28 29 36 37 38 36 37 38 36 37 38 2 22 23 2 22 23 2 22 23 13 30 31 13 30 31 13 30 31 39 40 41 39 40 41 39 40 41 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 -175.6993 63.317 -54.7955 60.8519 -60.1318 -178.2443 177.5862 57.9886 -59.822 -59.3932 -178.9908 63.1987 -177.7798 60.4546 -58.8756 59.1878 -62.5778 178.092 -175.795 -54.8852 63.2318 60.765 -178.3251 -60.2082 177.5876 57.9887 -59.8167 -59.3998 -178.9987 63.1959 -177.7855 60.4523 -58.8914 59.1873 -62.5749 178.0814 56.0199 176.2359 -66.9217 179.1098 -60.6741 56.1683 -62.7054 57.5107 174.3531 -52.5892 -174.0419 68.1535 -175.743 62.8044 -55.0002 66.184 -55.2687 -173.0733 58.9095 178.49 -61.2921 -178.0504 -58.4698 61.7481 -59.6498 59.9308 -179.8513 56.0275 176.2414 -66.9149 179.108 -60.6782 56.1655 -62.6993 57.5146 174.3582 -52.592 -174.0503 68.1447 -175.7405 62.8013 -55.0038 66.1842 -55.2741 -173.0791 -61.2838 58.9172 178.4895 61.7509 -178.0481 -58.4758 -179.8493 -59.6483 59.924 -56.0918 -177.611 65.2185 66.4926 -55.0265 -172.1971 -178.1365 60.3443 -56.8262 -56.0926 -177.6194 65.2207 66.4913 -55.0355 -172.1954 -178.134 60.3392 -56.8207 52.8608 174.4616 -68.5161 174.6858 -63.7135 53.3089 -68.3441 53.2567 170.279 52.861 174.4637 -68.5169 174.6923 -63.705 53.3145 -68.3391 53.2636 170.283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 10153 NPrTT= 49848 LenC2= 9268 LenP2D= 30117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.98D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00402 0.00477 0.00561 0.00569 0.00608 0.00636 0.00860 0.00879 0.01018 0.01180 0.01723 0.02291 0.02299 0.02870 0.02976 0.03751 0.03780 0.04213 0.04258 0.04483 0.04495 0.04571 0.04591 0.04933 0.04952 0.05146 0.05204 0.05214 0.05474 0.05483 0.05553 0.05561 0.05566 0.05623 0.05910 0.05949 0.06109 0.06123 0.06812 0.07121 0.07192 0.08005 0.08007 0.08103 0.08132 0.08652 0.09027 0.09068 0.09095 0.09203 0.09264 0.09378 0.09529 0.09831 0.12153 0.12201 0.13099 0.14210 0.14319 0.15243 0.15265 0.15997 0.16000 0.16000 0.16000 0.16021 0.16078 0.16680 0.17169 0.18145 0.19009 0.20299 0.20430 0.25408 0.27511 0.27524 0.28145 0.28444 0.28567 0.28971 0.29221 0.29303 0.29650 0.30201 0.32756 0.33817 0.33830 0.33844 0.33850 0.33860 0.33862 0.33883 0.33941 0.33953 0.33961 0.33964 0.33977 0.34086 0.34108 0.34118 0.34134 0.34135 0.34173 0.34188 0.34207 0.34211 0.34229 0.34237 0.34244 0.34375 0.34516 0.34737 0.35498 0.36253 0.36606 0.40327 RFO step: Lambda=-1.67895365D-07. 1 2 3 0.00193006 0.00000192 0.00000000 0.00000164 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.78636 2.79636 2.80161 2.78637 2.79636 2.80161 2.92414 2.92828 2.91525 2.09671 2.92414 2.92828 2.91525 2.09671 2.11743 2.11743 2.09304 2.12489 2.09304 2.12489 2.91107 2.12354 2.08540 2.91107 2.12354 2.08540 2.92154 2.09306 2.10023 2.92154 2.09306 2.10023 2.09263 2.09251 2.09263 2.09251 2.09104 2.08992 2.09265 2.09265 2.09104 2.08992 1.98040 1.97121 1.95871 1.98038 1.97120 1.95871 1.91297 1.93652 1.86828 1.95125 1.88569 1.90655 1.91297 1.93651 1.86828 1.95124 1.88569 1.90655 1.93982 1.96163 1.86574 1.86574 1.96163 1.86957 1.94485 1.89456 1.94799 1.91504 1.88912 1.87078 1.94486 1.89456 1.94799 1.91503 1.88912 1.87078 1.92884 1.93138 1.87554 1.90372 1.94463 1.87922 1.92884 1.93138 1.87554 1.90372 1.94464 1.87922 1.94043 1.92025 1.89684 1.93150 1.90800 1.86491 1.94044 1.92025 1.89684 1.93150 1.90800 1.86491 1.93159 1.91110 1.89907 1.92843 1.91464 1.87799 1.93158 1.91110 1.89907 1.92842 1.91465 1.87799 1.94679 1.93722 1.93508 1.88127 1.88186 1.87892 1.93508 1.94679 1.93722 1.88186 1.87892 1.88127 -2.84794 1.34495 -0.70149 1.18088 -0.90941 -2.95585 2.98573 0.87493 -1.18313 -1.03675 3.13563 1.07757 -2.98749 1.18504 -0.86228 1.03024 -1.08041 -3.12774 -2.84800 -0.70153 1.34490 1.18086 -2.95587 -0.90943 2.98578 0.87497 -1.18308 -1.03674 3.13565 1.07759 -2.98752 1.18501 -0.86231 1.03024 -1.08041 -3.12773 0.96983 3.06862 -1.17850 3.13321 -1.05119 0.98488 -1.07118 1.02761 3.06368 -0.92943 -3.07546 1.17138 -3.08416 1.05299 -0.98335 1.10060 -1.04543 -3.08177 1.03010 3.12832 -1.06741 -3.11171 -1.01349 1.07396 -1.02554 1.07268 -3.12305 0.96981 3.06859 -1.17852 3.13318 -1.05122 0.98485 -1.07121 1.02758 3.06364 -0.92941 -3.07544 1.17140 -3.08414 1.05301 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0.00024 0.00062 -0.00078 -0.00077 -0.00060 -0.00122 -0.00122 -0.00105 -0.00129 -0.00141 -0.00148 -0.00045 -0.00057 -0.00063 0.00087 0.00074 0.00111 0.00038 0.00025 0.00062 0.00008 0.00024 0.00030 0.00013 0.00028 0.00034 0.00002 0.00017 0.00023 0.00042 0.00069 0.00065 0.00048 0.00074 0.00070 0.00055 0.00082 0.00078 0.00003 0.00002 -0.00004 0.00013 0.00012 0.00006 0.00007 0.00006 0.00000 0.00008 0.00024 0.00030 0.00013 0.00028 0.00035 0.00002 0.00017 0.00023 0.00043 0.00069 0.00065 0.00048 0.00074 0.00070 0.00056 0.00082 0.00078 -0.00004 0.00003 0.00002 0.00006 0.00013 0.00012 0.00000 0.00007 0.00006 0.00005 -0.00006 -0.00006 0.00026 0.00016 0.00015 -0.00023 -0.00034 -0.00034 0.00005 -0.00006 -0.00006 0.00026 0.00015 0.00015 -0.00023 -0.00034 -0.00034 -0.00051 -0.00060 -0.00032 -0.00076 -0.00084 -0.00056 -0.00078 -0.00086 -0.00058 -0.00051 -0.00060 -0.00031 -0.00076 -0.00084 -0.00056 -0.00077 -0.00086 -0.00058 2.78628 2.79609 2.80133 2.78629 2.79609 2.80133 2.92420 2.92828 2.91528 2.09680 2.92419 2.92828 2.91528 2.09680 2.11762 2.11762 2.09303 2.12515 2.09303 2.12515 2.91118 2.12380 2.08543 2.91118 2.12380 2.08543 2.92146 2.09312 2.10019 2.92147 2.09312 2.10020 2.09268 2.09251 2.09268 2.09251 2.09106 2.08998 2.09269 2.09269 2.09106 2.08998 1.98040 1.97188 1.95859 1.98038 1.97188 1.95859 1.91310 1.93639 1.86834 1.95128 1.88566 1.90649 1.91310 1.93638 1.86835 1.95128 1.88566 1.90649 1.93973 1.96177 1.86559 1.86559 1.96176 1.86973 1.94476 1.89469 1.94789 1.91511 1.88908 1.87082 1.94477 1.89469 1.94788 1.91511 1.88908 1.87082 1.92880 1.93155 1.87572 1.90376 1.94475 1.87874 1.92880 1.93155 1.87572 1.90376 1.94476 1.87874 1.94040 1.92015 1.89701 1.93137 1.90811 1.86491 1.94041 1.92015 1.89701 1.93136 1.90811 1.86490 1.93173 1.91089 1.89887 1.92855 1.91459 1.87819 1.93173 1.91090 1.89887 1.92855 1.91459 1.87819 1.94678 1.93713 1.93505 1.88132 1.88194 1.87893 1.93505 1.94678 1.93714 1.88194 1.87893 1.88132 -2.84870 1.34436 -0.70225 1.17967 -0.91044 -2.95705 2.98445 0.87352 -1.18461 -1.03719 3.13507 1.07694 -2.98662 1.18578 -0.86117 1.03062 -1.08017 -3.12712 -2.84877 -0.70231 1.34430 1.17963 -2.95709 -0.91048 2.98448 0.87356 -1.18456 -1.03718 3.13508 1.07696 -2.98665 1.18575 -0.86120 1.03062 -1.08016 -3.12711 0.96991 3.06885 -1.17819 3.13333 -1.05091 0.98523 -1.07117 1.02777 3.06391 -0.92900 -3.07477 1.17203 -3.08369 1.05373 -0.98265 1.10116 -1.04461 -3.08099 1.03013 3.12835 -1.06745 -3.11158 -1.01337 1.07402 -1.02547 1.07274 -3.12306 0.96989 3.06883 -1.17822 3.13331 -1.05093 0.98520 -1.07120 1.02775 3.06388 -0.92898 -3.07475 1.17206 -3.08366 1.05375 -0.98262 1.10119 -1.04458 -3.08096 -1.06749 1.03010 3.12831 1.07399 -3.11162 -1.01340 -3.12309 -1.02550 1.07271 -0.97491 -3.10501 1.12997 1.15233 -0.97777 -3.02598 -3.05913 1.09396 -0.95425 -0.97492 -3.10501 1.12996 1.15232 -0.97777 -3.02598 -3.05914 1.09396 -0.95425 0.94174 3.06145 -1.15376 3.08105 -1.08242 0.98555 -1.15273 0.96699 3.03496 0.94173 3.06145 -1.15377 3.08105 -1.08242 0.98554 -1.15273 0.96698 3.03495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.006236 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.839034e-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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 5 6 8 5 7 9 6 10 14 16 7 11 15 17 18 19 20 21 22 23 12 24 25 13 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 41 1.4745 1.4798 1.4825 1.4745 1.4798 1.4825 1.5474 1.5496 1.5427 1.1095 1.5474 1.5496 1.5427 1.1095 1.1205 1.1205 1.1076 1.1244 1.1076 1.1244 1.5405 1.1237 1.1035 1.5405 1.1237 1.1035 1.546 1.1076 1.1114 1.546 1.1076 1.1114 1.1074 1.1073 1.1074 1.1073 1.1065 1.1059 1.1074 1.1074 1.1065 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A79 A80 A81 A82 A83 A84 5 5 6 5 5 7 6 6 6 10 10 14 7 7 7 11 11 15 1 1 1 2 2 18 1 1 1 3 3 20 2 2 2 4 4 22 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 12 12 28 4 4 4 13 13 30 8 8 8 10 10 32 9 9 9 11 11 34 3 3 3 36 36 37 4 4 4 39 39 40 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 8 8 7 9 9 10 14 16 14 16 16 11 15 17 15 17 17 2 18 19 18 19 19 3 20 21 20 21 21 4 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 113.4686 112.9421 112.2257 113.4676 112.9414 112.2256 109.6049 110.9543 107.0445 111.7982 108.0422 109.2374 109.6053 110.954 107.0446 111.798 108.0423 109.2373 111.1437 112.3934 106.8993 106.8993 112.393 107.1187 111.432 108.5502 111.6116 109.7235 108.2385 107.1879 111.4325 108.5501 111.6115 109.7231 108.2386 107.1878 110.5146 110.6601 107.4604 109.0753 111.4193 107.6715 110.5146 110.66 107.4603 109.0754 111.4195 107.6714 111.1785 110.0222 108.681 110.667 109.3203 106.8514 111.1789 110.0221 108.6811 110.6669 109.3201 106.8513 110.6717 109.4981 108.809 110.4907 109.701 107.6011 110.6716 109.4982 108.809 110.4906 109.7013 107.6009 111.5429 110.9946 110.872 107.789 107.8226 107.6541 110.8718 111.5428 110.9948 107.8225 107.6542 107.789 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 10 10 10 14 14 14 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 10 10 10 16 16 16 11 11 11 15 15 15 17 17 17 7 7 7 15 15 15 17 17 17 7 7 7 11 11 11 17 17 17 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 18 19 2 18 19 3 20 21 3 20 21 12 24 25 12 24 25 1 18 19 1 18 19 4 22 23 4 22 23 13 26 27 13 26 27 1 20 21 1 20 21 1 20 21 12 28 29 12 28 29 12 28 29 36 37 38 36 37 38 36 37 38 2 22 23 2 22 23 2 22 23 13 30 31 13 30 31 13 30 31 39 40 41 39 40 41 39 40 41 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 -163.175 77.0599 -40.1923 67.6597 -52.1054 -169.3576 171.0699 50.1296 -67.7886 -59.4013 179.6584 61.7402 -171.1706 67.8978 -49.4051 59.0284 -61.9032 -179.2061 -163.1781 -40.1949 77.0571 67.6582 -169.3586 -52.1067 171.0724 50.1323 -67.7856 -59.4007 179.6592 61.7413 -171.1724 67.8961 -49.4068 59.0286 -61.9029 -179.2057 55.5671 175.8188 -67.5228 179.5196 -60.2287 56.4297 -61.3743 58.8775 175.5358 -53.2523 -176.2111 67.1152 -176.7096 60.3316 -56.3421 63.06 -59.8988 -176.5725 59.0204 179.2397 -61.1581 -178.2879 -58.0686 61.5335 -58.7592 61.4601 -178.9378 55.5657 175.8175 -67.5245 179.518 -60.2302 56.4278 -61.376 58.8758 175.5338 -53.251 -176.2099 67.1165 -176.7081 60.333 -56.3406 63.0616 -59.8973 -176.5709 -61.16 59.0183 179.2376 61.5317 -178.2899 -58.0706 -178.9396 -58.7612 61.4581 -55.8612 -177.9005 64.7458 66.0085 -56.0308 -173.3844 -175.2618 62.6989 -54.6548 -55.8616 -177.9008 64.7457 66.0081 -56.0311 -173.3847 -175.2623 62.6985 -54.655 53.987 175.4427 -66.0876 176.5745 -61.9699 56.4999 -66.0019 55.4537 173.9234 53.9867 175.4423 -66.0881 176.5742 -61.9701 56.4995 -66.0024 55.4532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s1;s2;s3;s4;s8s10;s9s11;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383544 0.000000 2.482684 4.863206 0.000000 4.863391 2.482791 7.344158 0.000000 1.462903 1.462857 3.782211 3.782275 0.000000 1.470616 3.693223 1.538006 6.145102 2.409989 0.000000 3.693420 1.470736 6.145115 1.538033 2.410064 4.819741 0.000000 1.469005 2.824877 2.911097 5.060516 2.408365 2.425439 4.141810 0.000000 2.823883 1.468980 5.058644 2.911153 2.408249 4.140226 2.425440 3.425703 0.000000 2.923144 5.132605 1.532686 7.513381 4.292759 2.524368 6.473323 2.521520 5.442447 0.000000 5.132247 2.923240 7.512249 1.532611 4.292782 6.472419 2.524324 5.443685 2.521651 7.755450 0.000000 2.471797 4.208085 2.512521 6.421475 3.771114 2.900953 5.600197 1.528630 4.464033 1.524955 6.606212 0.000000 4.207511 2.471807 6.420048 2.512415 3.771078 5.599053 2.900875 4.464736 1.528729 6.605654 1.524929 5.415381 0.000000 3.828425 6.175877 1.527563 8.647936 4.932974 2.523143 7.342643 4.307304 6.434699 2.517092 8.879962 3.866140 7.854339 0.000000 6.176091 3.828531 8.647972 1.527545 4.933059 7.342677 2.523152 6.436718 4.307305 8.881306 2.516904 7.855953 3.865959 9.865639 0.000000 2.738757 4.975485 1.098737 7.417853 4.070580 2.154773 6.319989 3.310885 4.844386 2.149092 7.359385 2.783873 6.152464 2.137623 8.772880 0.000000 4.976073 2.738856 7.418713 1.098805 4.070664 6.320649 2.154878 4.846720 3.310957 7.361383 2.149080 6.154583 2.783798 8.773846 2.137726 7.551762 0.000000 2.109040 2.110508 4.119939 4.051408 1.098385 2.688247 2.622611 2.660870 3.367449 4.490793 4.888699 4.090598 4.577795 5.101701 5.017760 4.652733 4.227059 0.000000 2.110434 2.108976 4.050759 4.119492 1.098367 2.621737 2.687577 3.367447 2.661339 4.888198 4.490734 4.577718 4.090923 5.016782 5.100991 4.226721 4.652367 1.769326 0.000000 2.106638 3.962365 2.152127 6.321955 2.636582 1.097492 4.937046 3.373475 4.245120 3.463204 6.557642 3.889113 5.767766 2.747577 7.424047 2.446024 6.675863 3.033776 2.368801 0.000000 2.123288 4.039061 2.174789 6.370504 2.670872 1.098532 4.975395 2.714759 4.799006 2.825130 6.933829 3.325236 6.219789 2.738093 7.454262 3.067563 6.487186 2.479369 2.964181 1.767062 0.000000 3.963038 2.106664 6.322960 2.152148 2.636613 4.937882 1.097436 4.247161 3.373410 6.559518 3.463129 5.769617 3.889013 7.425161 2.747649 6.676157 2.446164 2.369697 3.032712 5.145418 4.848738 0.000000 4.038748 2.123394 6.369539 2.174876 2.670920 4.974576 1.098548 4.799996 2.714725 6.933800 2.825108 6.220199 3.325145 7.453089 2.738155 6.485568 3.067718 2.965409 2.478568 4.847020 5.170939 1.767006 0.000000 2.123496 3.231805 3.328551 5.288378 2.676159 2.711358 4.298936 1.098349 4.174507 2.812151 5.945712 2.157972 5.177820 4.493199 6.529613 3.997461 4.995025 2.455866 3.675072 3.710800 2.537347 4.117583 5.004787 0.000000 2.134802 2.481005 3.900187 4.392973 2.678688 3.391720 3.770097 1.095924 2.990861 3.441290 4.709461 2.119407 3.714784 5.351337 5.829661 4.117205 4.043519 3.027949 3.697476 4.221846 3.726862 3.977820 4.581569 1.764331 0.000000 3.230371 2.123571 5.285419 3.328641 2.676094 4.296470 2.711368 4.174108 1.098435 5.943566 2.812300 5.176499 2.158095 6.526308 4.493193 4.991528 3.997597 3.675455 2.456400 4.114467 5.003008 3.710724 2.537272 4.899858 3.938177 0.000000 2.479949 2.134847 4.390925 3.900218 2.678751 3.768506 3.391812 2.990153 1.095962 4.707639 3.441347 3.713343 2.119417 5.827569 5.351336 4.041204 4.117204 3.697254 3.029009 3.976198 4.580358 4.221891 3.726946 3.937689 2.628345 1.764521 0.000000 3.897566 6.082608 2.171833 8.439362 5.315931 3.477924 7.467705 3.467359 6.237251 1.096168 8.572016 2.157027 7.325360 2.787619 9.847959 2.455323 8.258950 5.575049 5.869881 4.295194 3.838140 7.605412 7.928057 3.817660 4.256611 6.732089 5.389647 0.000000 3.375253 5.478922 2.169372 7.794579 4.549881 2.833938 6.697794 2.824907 6.040282 1.097548 8.232814 2.152664 7.209904 2.721716 9.080980 3.061175 7.584787 4.479408 5.198871 3.826099 2.694043 6.602431 7.196795 2.672621 3.793446 6.568465 5.439752 1.763264 0.000000 6.082426 3.897734 8.438472 2.171845 5.316025 7.467019 3.477961 6.238775 3.467538 8.572371 1.096199 7.326263 2.157064 9.846869 2.787456 8.257105 2.455405 5.870389 5.575043 7.603678 7.928369 4.295228 3.838166 6.734622 5.391745 3.817824 4.256684 9.342582 9.057341 0.000000 5.478138 3.375282 7.792572 2.169309 4.549812 6.696194 2.833804 6.041061 2.824955 8.231999 1.097574 7.209832 2.152617 9.078597 2.721511 7.581885 3.061196 5.199520 4.479240 6.599781 7.196157 3.825921 2.693897 6.570126 5.441248 2.672654 3.793473 9.056082 8.743826 1.763296 0.000000 3.414485 4.834374 3.461200 6.829978 4.563462 3.881066 6.153261 2.160860 5.178645 2.155846 7.085047 1.095862 5.929312 4.661019 8.249307 3.791665 6.394162 4.739953 5.473635 4.917009 4.118138 6.229553 6.897763 2.456406 2.446068 6.007779 4.473182 2.510487 2.437711 7.698399 7.805182 0.000000 2.764421 4.336507 2.817885 6.486019 4.092007 3.341771 5.794381 2.160454 4.221611 2.155770 6.412372 1.097453 5.068770 4.229820 7.980271 2.642640 6.273481 4.653198 4.789279 4.148414 4.027323 6.155403 6.362305 3.062452 2.421617 4.904460 3.289036 2.443176 3.055164 7.083311 6.981075 1.762482 0.000000 4.833482 3.414624 6.827671 3.461306 4.563517 6.151541 3.881172 5.178874 2.161027 7.083586 2.156028 5.928576 1.096039 8.246688 4.661022 6.391080 3.791781 5.473829 4.740570 6.227155 6.896800 4.917086 4.118208 6.008610 4.474326 2.456582 2.446048 7.696439 7.804379 2.510644 2.437862 6.480287 5.397865 0.000000 4.336380 2.764452 6.485503 2.817848 4.092011 5.793949 3.341788 4.222720 2.160574 6.412655 2.155825 5.069433 1.097538 7.979690 4.229740 6.272342 2.642560 4.789102 4.653566 6.154339 6.362523 4.148417 4.027345 4.906151 3.290731 3.062633 2.421571 7.083348 6.981948 2.443305 3.055226 5.399293 4.737919 1.762628 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1.786679 0.000000 6.537233 4.181153 8.988974 2.196235 5.214091 7.669944 2.814142 6.979969 4.544934 9.356238 2.834569 8.373880 4.242874 10.191425 1.107380 8.978294 3.104580 5.182110 5.369911 7.578968 7.919269 3.170979 2.543978 7.204953 6.316029 4.455403 5.641912 10.332371 9.615135 3.199758 2.579170 8.866920 8.381131 4.920488 4.829149 10.170402 11.122010 10.389544 0.000000 6.375364 4.185253 8.864758 2.204065 5.138407 7.566156 2.806804 6.471655 4.999559 8.968723 3.530216 7.903079 4.751157 10.106572 1.106530 9.014492 2.528961 4.817680 5.594947 7.710856 7.644808 2.595205 3.093660 6.491624 5.741230 5.247116 5.997216 9.963954 9.079868 3.822517 3.792607 8.206541 8.075912 5.664400 4.980708 10.259083 11.025905 10.170485 1.789074 0.000000 7.070966 4.687917 9.556911 2.196705 5.950086 8.384388 3.514207 7.188622 5.022363 9.671258 2.808330 8.474428 4.261047 10.899126 1.105939 9.509905 2.537830 5.929558 6.379445 8.484889 8.671630 3.801974 3.767184 7.447698 6.317945 5.266756 6.041152 10.579176 9.959176 2.608070 3.094330 8.785035 8.422145 4.954744 4.497577 11.025875 11.746294 11.122068 1.786680 1.787528 0.000000 1.4548524 0.2376092 0.2352285 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= 198 198 198 198 198 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 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= 10153 NPrTT= 49848 LenC2= 9246 LenP2D= 29927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.15D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -619.221743230054 -619.333101053639 -0.111357823585 -619.588622571872 -0.255521518233 -619.589578255809 -0.000955683936 -619.593167028643 -0.003588772834 -619.593242871826 -0.000075843183 -619.593253622284 -0.000010750458 -619.593405707217 -0.000152084933 -619.593406149648 -0.000000442431 -619.593406150005 -0.000000000357 -619.593406177015 -0.000000027010 -619.593406177687 -0.000000000672 -619.593406177726 -0.000000000039 -619.593406177743 -0.000000000017 -619.593406178 14 6.171050022073e+02 -3.614812245346e+03 1.290171966351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523240. IVT= 143872 IEndB= 143872 NGot= 2818572288 MDV= 2608231661 LenX= 2608231661 LenY= 2608190416 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.33713662e-04 2.39609315e-01 -1.74533606e-05 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 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 1 1 1 1 1 1 1 -0.000325605 0.001165093 0.004358381 0.000262053 0.001153191 -0.004387755 0.005264586 0.004211738 -0.003763625 -0.005240397 0.004212511 0.003730950 0.000024588 -0.012397459 0.000004410 0.002439498 -0.011271435 0.010713869 -0.002401097 -0.011328773 -0.010688086 0.004987488 -0.017814098 0.000854014 -0.005046640 -0.017859485 -0.000803075 -0.001170928 -0.002913209 0.002183699 0.001158731 -0.002938237 -0.002135717 0.002633315 -0.000279521 -0.001119103 -0.002590337 -0.000359495 0.001183692 -0.000037762 0.001306237 0.002813714 0.000111716 0.001397476 -0.002956043 -0.004289320 -0.003777319 0.004644256 0.004278577 -0.003745166 -0.004614494 -0.004739573 0.007784221 -0.012258006 0.004736356 0.007809952 0.012261650 -0.003009382 0.003665542 0.005031570 0.005232608 0.009180755 -0.012079200 0.003006122 0.003681320 -0.005069491 -0.005216431 0.009168509 0.012078808 0.001482863 0.008699711 -0.012429963 -0.008694751 0.004713014 0.002926448 -0.001455341 0.008668805 0.012385235 0.008665209 0.004743277 -0.002928388 0.007016777 -0.003103958 0.001527478 0.002262312 0.005790607 -0.005619472 -0.007001197 -0.003094284 -0.001518493 -0.002256116 0.005784672 0.005607869 -0.001334167 -0.004102381 -0.006758087 -0.002488072 -0.003328036 0.005355683 0.001345535 -0.004035287 0.006665738 0.002475600 -0.003294935 -0.005320135 0.000726619 0.005366547 0.006032192 0.005992679 -0.003342018 0.000708004 0.001557686 0.004265382 -0.005934321 -0.001561442 0.004283792 0.005945972 -0.000760991 0.005302087 -0.005923705 -0.006041369 -0.003369341 -0.000706468 0.017859485 0.005873227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.605385645459 -619.605435757498 -0.000050112039 -619.605435056272 0.000000701226 -619.605436151720 -0.000001095448 -619.605436162251 -0.000000010531 -619.605436164710 -0.000000002460 -619.605436164745 -0.000000000035 -619.605436164778 -0.000000000033 -619.605436165 8 6.162316963667e+02 -3.585459676852e+03 1.276055806965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523240. IVT= 143872 IEndB= 143872 NGot= 2818572288 MDV= 2608231661 LenX= 2608231661 LenY= 2608190416 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= 20503 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 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 -13.976054 -13.976051 -9.933143 -9.907437 -9.907435 -9.899477 -9.899474 -9.891332 -9.891330 -9.881423 -9.881422 -9.880398 -9.880396 -9.877016 -9.877015 -0.850683 -0.810957 -0.725700 -0.710092 -0.679495 -0.678065 -0.618067 -0.606024 -0.603936 -0.555883 -0.541741 -0.532481 -0.505303 -0.481220 -0.480426 -0.430708 -0.427352 -0.406620 -0.406233 -0.388081 -0.383616 -0.383432 -0.370792 -0.370058 -0.363426 -0.346182 -0.340733 -0.334742 -0.334596 -0.324222 -0.318343 -0.318160 -0.308063 -0.300927 -0.285033 -0.283791 -0.271722 -0.268875 -0.266127 -0.258260 -0.257677 -0.255258 -0.158170 -0.153948 0.086482 0.090405 0.091031 0.091680 0.098024 0.107870 0.115621 0.122692 0.124574 0.129194 0.134975 0.138752 0.139716 0.146341 0.149573 0.152259 0.156628 0.160812 0.160884 0.174158 0.178847 0.180996 0.187437 0.188246 0.195557 0.197087 0.197756 0.200443 0.204175 0.208505 0.213360 0.216643 0.222119 0.229960 0.232232 0.233747 0.246244 0.249725 0.258516 0.260714 0.267240 0.270065 0.280610 0.281207 0.285355 0.293975 0.308960 0.311714 0.335959 0.336429 0.341179 0.343352 0.349053 0.357202 0.362195 0.365495 0.386276 0.387422 0.395706 0.400798 0.405327 0.414677 0.414845 0.449109 0.449537 0.462679 0.464692 0.488342 0.491049 0.503995 0.509154 0.519232 0.523333 0.527659 0.533495 0.550441 0.580903 0.612808 0.636357 0.641979 0.725274 0.771343 0.802733 0.820975 0.840970 0.847602 0.867178 0.887663 0.892218 0.925127 0.925355 0.957967 0.966377 0.972462 0.996482 1.000947 1.010324 1.020308 1.029720 1.054375 1.062683 1.066928 1.073624 1.074260 1.089454 1.106941 1.135935 1.141676 1.152582 1.153857 1.164312 1.178296 1.184727 1.204387 1.214012 1.220017 1.228378 1.228758 1.239753 1.257788 1.287278 1.333316 1.433283 1.435311 1.481267 1.490115 1.549609 1.633162 22.477533 22.509369 22.576015 22.590958 22.591813 22.621454 22.642944 22.648556 22.653923 22.687194 22.688582 22.695468 22.698707 31.563739 31.582554 22.048166 22.048536 15.958594 15.957940 15.958072 15.957919 15.958229 15.958664 15.958909 15.958020 15.958067 15.957510 15.957649 15.956946 15.957032 1.694308 1.709500 1.366906 1.463935 1.403983 1.412742 1.504455 1.421054 1.450680 1.500637 1.384063 1.391565 1.492378 1.133397 1.147675 1.123172 1.099759 1.034117 1.109109 1.201046 0.986539 1.005314 1.094014 1.134111 1.086648 1.227170 1.245095 1.128859 1.098474 1.136997 1.174377 1.173218 1.291725 1.310702 1.143531 1.156862 1.142957 1.120291 1.352470 1.390766 1.346758 1.437937 1.667969 1.668329 1.188553 1.192077 0.986303 1.080896 1.145707 1.049813 1.522392 1.180482 1.055692 1.031903 0.975766 1.052161 1.285630 1.236897 1.202510 1.198948 1.119857 1.259789 1.099782 1.117904 1.200059 1.299168 1.154157 1.203484 1.257029 1.046496 1.184172 1.260714 1.451100 1.481852 1.230691 1.312895 1.654308 1.476723 1.699092 1.223085 1.333708 1.539886 1.641415 1.500976 1.397365 1.551536 1.381743 1.424925 1.395802 1.629446 1.572398 1.414365 1.713106 1.663617 1.291101 1.576310 1.493505 1.852842 1.779704 1.430093 1.547559 1.404019 2.242534 1.721434 2.112340 1.671864 2.427869 2.246264 2.061421 2.457254 2.150349 2.522007 2.403749 1.977947 2.387215 2.221632 2.229566 1.710098 1.858364 2.114242 2.214494 1.998782 1.988941 2.178801 2.235652 2.276950 2.024193 2.316128 2.871451 2.959773 2.486214 2.885901 2.747757 2.750924 2.981128 3.067958 2.986600 3.028280 2.858305 3.015046 2.867625 3.065082 2.699212 2.884618 2.627101 2.689836 2.684070 2.688950 2.922095 2.575077 2.639092 2.640206 2.636787 2.694573 2.675506 2.709794 2.714751 2.665366 2.660083 2.944575 2.673410 2.686642 2.763412 2.691318 2.762322 2.710772 2.811242 2.889173 2.999372 2.887905 4.176577 3.989048 57.405714 57.413086 57.400656 57.411046 57.411723 57.398611 57.400254 57.398156 57.400218 57.379026 57.370190 57.380473 57.386453 80.072907 80.072846 6.162316963667D+02 PT1590.700S 2017-08-29T10:45:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H H H H -0.074609 -0.074521 -0.028075 -0.028056 -0.343449 -0.424397 -0.424414 -0.360168 -0.360064 -0.437866 -0.437828 -0.437286 -0.437233 -0.752034 -0.751960 0.222710 0.222700 0.203563 0.203512 0.214983 0.172018 0.215000 0.172035 0.173861 0.248293 0.173811 0.248302 0.212532 0.192094 0.212525 0.192071 0.193956 0.209368 0.193879 0.209322 0.212828 0.219215 0.210694 0.210702 0.212739 0.219247 0.00000 -9.89948 -9.89947 -9.89133 -9.89133 -9.88142 -9.88142 -9.88040 -9.88040 -9.87702 -9.87702 -0.85068 -0.81096 -0.72570 -0.71009 -0.67950 -0.67807 -0.61807 -0.60602 -0.60394 -0.55588 -0.54174 -0.53248 -0.50530 -0.48122 -0.48043 -0.43071 -0.42735 -0.40662 -0.40623 -0.38808 -0.38362 -0.38343 -0.37079 -0.37006 -0.36343 -0.34618 -0.34073 -0.33474 -0.33460 -0.32422 -0.31834 -0.31816 -0.30806 -0.30093 -0.28503 -0.28379 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0.93598 0.88076 0.81327 0.13882 0.13668 0.10590 1.17432 0.81423 0.72403 0.61827 0.88062 0.89406 0.87691 0.14830 0.16695 0.12495 1.17432 0.81423 0.72403 0.61827 0.88061 0.89407 0.87690 0.14828 0.16699 0.12493 1.17429 0.81421 0.72329 0.62751 0.85765 0.88347 0.91828 0.06400 0.15422 0.19538 1.17429 0.81421 0.72329 0.62751 0.85765 0.88347 0.91828 0.06400 0.15422 0.19537 1.17426 0.81431 0.72342 0.71214 0.88516 0.90408 0.91392 0.17718 0.20983 0.22904 1.17426 0.81431 0.72342 0.71213 0.88515 0.90409 0.91392 0.17717 0.20985 0.22904 0.51512 0.27285 0.51512 0.27284 0.51437 0.30186 0.51437 0.30187 0.51685 0.27520 0.50991 0.32855 0.51686 0.27520 0.50991 0.32856 0.51084 0.32559 0.51293 0.24501 0.51084 0.32560 0.51293 0.24500 0.51547 0.27577 0.51229 0.30397 0.51547 0.27577 0.51229 0.30397 0.51372 0.29675 0.51238 0.28299 0.51372 0.29675 0.51238 0.28299 0.51096 0.27784 0.51080 0.27286 0.51014 0.28266 0.51014 0.28266 0.51096 0.27784 0.51080 0.27286 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 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 H H H H H H H -0.086153 -0.086148 -0.017489 -0.017498 -0.303709 -0.403087 -0.403086 -0.355473 -0.355470 -0.422624 -0.422620 -0.412287 -0.412289 -0.743337 -0.743335 0.212031 0.212032 0.183761 0.183759 0.207941 0.161536 0.207942 0.161535 0.163565 0.242064 0.163562 0.242065 0.208762 0.183739 0.208762 0.183738 0.189536 0.204627 0.189535 0.204627 0.211205 0.216338 0.207199 0.207199 0.211205 0.216338 0.00000 -5.00648969e-06 2.50532162e-01 -2.28909263e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.6368 -0.0001 0.6368 -93.6387 -94.3954 -94.6658 -0.0001 -0.5464 -0.0001 0.5946 -0.1621 -0.4325 -0.0001 -0.5464 -0.0001 -0.0022 -9.1438 -0.0307 -0.0018 -9.9204 -0.0094 -0.0011 -0.6967 -0.0094 -0.4926 -5749.3347 -679.3157 -599.0402 -0.1388 12.5478 -0.1356 0.0093 13.0596 0.0024 -1058.5037 -1050.1904 -202.2910 -0.0006 3.4133 -0.0466 0 -619.6054362 3.936E-9 3.203E-5 0.4420448,-0.1205038,-0.321541,-0.0000392,-0.4062556,-0.0000452 C01 [X(C13H26N2)] -0.000005 0.2505322 -0.0000229 @ -0.000007946 -0.000033753 -0.000053311 0.000008191 -0.000033951 0.000053857 -0.000012219 -0.000022944 -0.000035988 0.000012221 -0.000022830 0.000035722 -0.000000202 0.000010130 -0.000000070 -0.000051303 -0.000021168 0.000059196 0.000051227 -0.000021377 -0.000058915 0.000032730 -0.000056250 0.000135085 -0.000032740 -0.000055904 -0.000135430 -0.000020378 0.000017162 -0.000017838 0.000020393 0.000016954 0.000018125 0.000062186 0.000000717 0.000027513 -0.000062299 0.000000693 -0.000027465 -0.000015057 0.000022601 0.000013309 0.000015387 0.000022829 -0.000013815 0.000002029 -0.000022207 0.000021532 -0.000002119 -0.000022185 -0.000021438 -0.000012404 0.000020722 -0.000053499 0.000012316 0.000021046 0.000053363 -0.000006273 0.000006313 -0.000005095 0.000009561 0.000041199 -0.000061332 0.000006300 0.000006422 0.000004970 -0.000009494 0.000041219 0.000061243 -0.000013066 0.000034120 -0.000072243 -0.000016688 0.000026539 -0.000035106 0.000013156 0.000034044 0.000072125 0.000016716 0.000026714 0.000035192 0.000007393 -0.000016711 0.000010441 0.000007371 -0.000009975 0.000000617 -0.000007320 -0.000016647 -0.000010366 -0.000007398 -0.000009854 -0.000000693 -0.000012852 0.000010836 -0.000022037 -0.000006017 0.000008997 0.000016276 0.000012855 0.000011066 0.000021927 0.000005998 0.000009120 -0.000016175 -0.000007450 -0.000000133 0.000007833 0.000008171 -0.000016917 -0.000002343 0.000001282 0.000005370 -0.000015627 -0.000001372 0.000005400 0.000015636 0.000007422 -0.000000347 -0.000007600 -0.000008310 -0.000017061 0.000002424 184.15249999999997 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s1;s2;s3;s4;s8s10;s9s11;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000111445 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s1;s2;s3;s4;s8s10;s9s11;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14520.inp" -scrdir="/scratch/" chk=000111445-Freq.chk nprocshared=8 mem=21GB #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 000111445 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000123 0.000031 0.015521 0.006739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.906936e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.5667295780 202 464 202 59 59 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s1;s2;s3;s4;s8s10;s9s11;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432411 0.000000 2.501496 4.893757 0.000000 4.893782 2.501502 7.369274 0.000000 1.474479 1.474484 3.831775 3.831778 0.000000 1.479768 3.747610 1.547388 6.226867 2.470154 0.000000 3.747609 1.479769 6.226850 1.547387 2.470145 4.936635 0.000000 1.482547 3.001022 2.955803 5.108752 2.465000 2.459129 4.207641 0.000000 3.000997 1.482547 5.108655 2.955805 2.464995 4.207591 2.459129 3.769956 0.000000 2.925085 5.226011 1.549580 7.539051 4.348186 2.530748 6.549348 2.538635 5.614941 0.000000 5.226013 2.925088 7.538992 1.549579 4.348183 6.549325 2.530753 5.615005 2.538634 7.834190 0.000000 2.484294 4.311665 2.553886 6.402308 3.813434 2.931094 5.630928 1.540473 4.726798 1.546010 6.698881 0.000000 4.311665 2.484294 6.402233 2.553891 3.813435 5.630900 2.931096 4.726839 1.540473 6.698851 1.546011 5.578886 0.000000 3.861355 6.226908 1.542682 8.722761 5.011733 2.545912 7.473546 4.371368 6.447153 2.560554 8.913852 3.929439 7.815094 0.000000 6.226923 3.861357 8.722758 1.542683 5.011723 7.473552 2.545907 6.447258 4.371361 8.913922 2.560553 7.815184 3.929442 10.008959 0.000000 2.728855 4.879903 1.109533 7.315853 4.045969 2.152198 6.296499 3.323570 4.768790 2.167316 7.256687 2.797179 5.985140 2.176891 8.737946 0.000000 4.879977 2.728878 7.315921 1.109534 4.046003 6.296574 2.152199 4.768939 3.323593 7.256813 2.167317 5.985277 2.797200 8.738022 2.176892 7.298116 0.000000 2.165274 2.095266 4.341716 3.978128 1.120495 2.913641 2.545259 2.710426 3.397912 4.679818 4.842441 4.189230 4.579139 5.395815 4.934445 4.786015 4.122859 0.000000 2.095261 2.165273 3.978115 4.341679 1.120494 2.545256 2.913601 3.397913 2.710420 4.842434 4.679783 4.579134 4.189219 4.934439 5.395748 4.122828 4.786014 1.802815 0.000000 2.111706 3.913402 2.185856 6.356443 2.638982 1.107589 5.007561 3.405025 4.164092 3.494671 6.551290 3.930967 5.677234 2.790344 7.540613 2.472919 6.610042 3.208989 2.224049 0.000000 2.163277 4.234010 2.178967 6.592551 2.830037 1.124443 5.216589 2.764649 4.979526 2.816400 7.139476 3.360445 6.387312 2.742616 7.710744 3.077863 6.631906 2.832737 2.952342 1.796436 0.000000 3.913418 2.111705 6.356475 2.185849 2.638986 5.007599 1.107589 4.164152 3.405025 6.551352 3.494670 5.677284 3.930963 7.540671 2.790343 6.610015 2.472901 2.224064 3.208967 5.200991 5.051037 0.000000 4.233969 2.163277 6.592480 2.178968 2.829998 5.216535 1.124443 4.979538 2.764657 7.139447 2.816422 6.387300 3.360462 7.710674 2.742597 6.631784 3.077864 2.952317 2.832656 5.050942 5.498230 1.796436 0.000000 2.153207 3.540920 3.376484 5.478651 2.809972 2.751879 4.481543 1.123729 4.585909 2.826753 6.236981 2.183414 5.555065 4.559052 6.654642 4.024999 5.110238 2.594842 3.733296 3.748982 2.580003 4.154928 5.248211 0.000000 2.097033 2.561428 3.950296 4.306369 2.606952 3.391363 3.673944 1.103548 3.350083 3.507972 4.826015 2.198297 4.008236 5.419382 5.674633 4.130360 3.825578 2.866560 3.668886 4.198874 3.751266 3.694822 4.600610 1.798184 0.000000 3.540865 2.153208 5.478507 3.376474 2.809950 4.481450 2.751876 4.585885 1.123730 6.236877 2.826747 5.554997 2.183414 6.654480 4.559024 5.110046 4.025010 3.733288 2.594810 4.154816 5.248163 3.748983 2.580007 5.330983 4.324514 0.000000 2.561401 2.097032 4.306255 3.950302 2.606953 3.673888 3.391362 3.350057 1.103547 4.825921 3.507972 4.008163 2.198299 5.674511 5.419379 3.825419 4.130394 3.668884 2.866580 3.694780 4.600579 4.198872 3.751267 4.324502 3.105944 1.798183 0.000000 3.924872 6.173876 2.191631 8.452725 5.381339 3.496825 7.542907 3.505319 6.412534 1.107598 8.643151 2.196731 7.409517 2.813775 9.869618 2.501743 8.128201 5.772042 5.838981 4.343976 3.829068 7.595186 8.143750 3.842532 4.362389 7.043729 5.524028 0.000000 3.354139 5.624084 2.177069 7.880662 4.613083 2.814095 6.810709 2.826153 6.248972 1.111394 8.367630 2.182266 7.370009 2.762441 9.157711 3.081853 7.573533 4.684830 5.132348 3.828667 2.637945 6.633365 7.407217 2.654944 3.847946 6.856037 5.588114 1.782041 0.000000 6.173886 3.924872 8.452675 2.191630 5.381337 7.542893 3.496826 6.412611 3.505318 8.643165 1.107598 7.409562 2.196731 9.869555 2.813783 8.128080 2.501734 5.838987 5.772009 7.595130 8.143787 4.343969 3.829090 7.043847 5.524134 3.842528 4.362390 9.398291 9.199470 0.000000 5.624069 3.354150 7.880570 2.177069 4.613077 6.810661 2.814112 6.249019 2.826154 8.367599 1.111394 7.370014 2.182266 9.157600 2.762427 7.573373 3.081854 5.132360 4.684787 6.633274 7.407226 3.828684 2.637985 6.856125 5.588195 2.654939 3.847944 9.199421 8.904115 1.782039 0.000000 3.437696 4.995107 3.517017 6.832997 4.628626 3.926016 6.200685 2.176716 5.513012 2.194315 7.227407 1.107373 6.179056 4.743893 8.198132 3.820577 6.255490 4.839343 5.501414 4.972292 4.165892 6.137657 7.065096 2.482931 2.551806 6.430355 4.871992 2.557971 2.497671 7.837130 8.003654 0.000000 2.761682 4.322969 2.845960 6.348538 4.072161 3.354429 5.730479 2.167746 4.390987 2.184145 6.391518 1.107309 5.108229 4.278965 7.840353 2.636660 5.956248 4.682624 4.763364 4.170846 4.055078 5.977461 6.462504 3.093080 2.490069 5.238495 3.525478 2.511022 3.097031 7.039243 7.064328 1.787173 0.000000 4.995094 3.437698 6.832884 3.517020 4.628624 6.200633 3.926020 5.513035 2.176718 7.227341 2.194315 6.179029 1.107374 8.197992 4.743890 6.255316 3.820595 5.501417 4.839332 6.137588 7.065081 4.972291 4.165913 6.430402 4.872053 2.482934 2.551808 7.837043 8.003613 2.557972 2.497664 6.824879 5.550774 0.000000 4.322996 2.761681 6.348507 2.845974 4.072174 5.730487 3.354431 4.391054 2.167746 6.391530 2.184149 5.108264 1.107309 7.840312 4.278985 5.956157 2.636693 4.763373 4.682628 5.977450 6.462542 4.170837 4.055093 5.238585 3.525570 3.093080 2.490073 7.039242 7.064364 2.511024 3.097033 5.550833 4.606330 1.787172 0.000000 4.185259 6.375346 2.204065 8.864734 5.138427 2.806828 7.566139 4.999573 6.471538 3.530217 8.968622 4.751153 7.902964 1.106530 10.106538 2.528948 9.014541 5.595030 4.817687 2.595225 3.093716 7.710910 7.644726 5.247156 5.997221 6.491444 5.741103 3.822503 3.792626 9.963854 9.079724 5.664400 4.980678 8.206370 8.075846 0.000000 4.687909 7.070939 2.196703 9.556903 5.950089 3.514211 8.384371 5.022356 7.188505 2.808315 9.671174 4.261027 8.474322 1.105939 10.899118 2.537841 9.509972 6.379500 5.929552 3.801987 3.767190 8.484935 8.671553 5.266765 6.041138 7.447527 6.317810 2.608044 3.094327 10.579097 9.959050 4.954725 4.497543 8.784876 8.422086 1.787528 0.000000 4.181153 6.537243 2.196236 8.989019 5.214109 2.814133 7.669970 4.544958 6.979891 2.834588 9.356209 4.242893 8.373826 1.107380 10.191473 3.104580 8.978416 5.369992 5.182098 3.170948 2.543983 7.579061 7.919223 4.455450 5.641935 7.204813 6.315928 3.199769 2.579204 10.332354 9.615063 4.920518 4.829150 8.866816 8.381128 1.789074 1.786679 0.000000 6.537233 4.181153 8.988974 2.196235 5.214090 7.669944 2.814141 6.979969 4.544934 9.356237 2.834569 8.373880 4.242874 10.191425 1.107380 8.978294 3.104580 5.182110 5.369910 7.578967 7.919269 3.170979 2.543978 7.204953 6.316028 4.455403 5.641911 10.332371 9.615134 3.199758 2.579170 8.866920 8.381131 4.920488 4.829148 10.170401 11.122010 10.389543 0.000000 6.375365 4.185253 8.864758 2.204066 5.138407 7.566156 2.806804 6.471655 4.999559 8.968723 3.530216 7.903079 4.751157 10.106572 1.106530 9.014492 2.528961 4.817680 5.594946 7.710856 7.644808 2.595205 3.093660 6.491623 5.741231 5.247115 5.997216 9.963954 9.079868 3.822516 3.792608 8.206541 8.075912 5.664400 4.980707 10.259082 11.025905 10.170485 1.789074 0.000000 7.070966 4.687917 9.556911 2.196705 5.950086 8.384387 3.514207 7.188622 5.022364 9.671258 2.808330 8.474428 4.261047 10.899126 1.105939 9.509905 2.537831 5.929558 6.379445 8.484889 8.671630 3.801975 3.767184 7.447698 6.317945 5.266756 6.041152 10.579176 9.959175 2.608070 3.094330 8.785035 8.422144 4.954744 4.497577 11.025875 11.746295 11.122068 1.786680 1.787528 0.000000 C13H26N2 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s1;s2;s3;s4;s8s10;s9s11;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4548523 0.2376092 0.2352285 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= 10153 NPrTT= 49848 LenC2= 9246 LenP2D= 29927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.15D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -619.259241181699 -619.359319598645 -0.100078416946 -619.600912507521 -0.241592908877 -619.601606691068 -0.000694183547 -619.605446142796 -0.003839451728 -619.605524710776 -0.000078567980 -619.605535716682 -0.000011005906 -619.605436352013 0.000099364669 -619.605436668818 -0.000000316805 -619.605436662696 0.000000006122 -619.605436691959 -0.000000029263 -619.605436692650 -0.000000000691 -619.605436692716 -0.000000000066 -619.605436692726 -0.000000000010 -619.605436693 14 6.162316945147e+02 -3.585459666331e+03 1.276055805545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523584. IVT= 144216 IEndB= 144216 NGot= 2818572288 MDV= 2608231317 LenX= 2608231317 LenY= 2608190072 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= 20503 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391208. 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= 20503 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= 8.44D-15 1.00D-09 XBig12= 1.37D+02 2.36D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 8.12D+00 4.49D-01. 123 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 1.66D-02 1.07D-02. 123 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 3.78D-06 1.65D-04. 45 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 2.78D-10 1.49D-06. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 1.38D-14 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 540 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.945 0.000 136.841 3.426 0.000 133.447 241.444 0.000 228.341 -0.201 0.000 229.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1993S 2017-08-29T10:49:52.000+02:00 -13.97605 -13.97605 -9.93314 -9.90744 -9.90744 -9.89948 -9.89947 -9.89133 -9.89133 -9.88142 -9.88142 -9.88040 -9.88040 -9.87702 -9.87701 -0.85068 -0.81096 -0.72570 -0.71009 -0.67950 -0.67807 -0.61807 -0.60602 -0.60394 -0.55588 -0.54174 -0.53248 -0.50530 -0.48122 -0.48043 -0.43071 -0.42735 -0.40662 -0.40623 -0.38808 -0.38362 -0.38343 -0.37079 -0.37006 -0.36343 -0.34618 -0.34073 -0.33474 -0.33460 -0.32422 -0.31834 -0.31816 -0.30806 -0.30093 -0.28503 -0.28379 -0.27172 -0.26887 -0.26613 -0.25826 -0.25768 -0.25526 -0.15817 -0.15395 0.08648 0.09041 0.09103 0.09168 0.09802 0.10787 0.11562 0.12269 0.12457 0.12919 0.13498 0.13875 0.13972 0.14634 0.14957 0.15226 0.15663 0.16081 0.16088 0.17416 0.17885 0.18100 0.18744 0.18825 0.19556 0.19709 0.19776 0.20044 0.20418 0.20850 0.21336 0.21664 0.22212 0.22996 0.23223 0.23375 0.24624 0.24973 0.25852 0.26071 0.26724 0.27007 0.28061 0.28121 0.28535 0.29398 0.30896 0.31171 0.33596 0.33643 0.34118 0.34335 0.34905 0.35720 0.36219 0.36550 0.38628 0.38742 0.39571 0.40080 0.40533 0.41468 0.41485 0.44911 0.44954 0.46268 0.46469 0.48834 0.49105 0.50400 0.50915 0.51923 0.52333 0.52766 0.53350 0.55044 0.58090 0.61281 0.63636 0.64198 0.72527 0.77134 0.80273 0.82098 0.84097 0.84760 0.86718 0.88766 0.89222 0.92513 0.92535 0.95797 0.96638 0.97246 0.99648 1.00095 1.01032 1.02031 1.02972 1.05438 1.06268 1.06693 1.07362 1.07426 1.08945 1.10694 1.13593 1.14168 1.15258 1.15386 1.16431 1.17830 1.18473 1.20439 1.21401 1.22002 1.22838 1.22876 1.23975 1.25779 1.28728 1.33332 1.43328 1.43531 1.48127 1.49011 1.54961 1.63316 22.47753 22.50937 22.57602 22.59096 22.59181 22.62145 22.64294 22.64856 22.65392 22.68719 22.68858 22.69547 22.69871 31.56374 31.58255 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 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 H H H H H H H -0.086171 -0.086166 -0.017468 -0.017475 -0.303687 -0.403081 -0.403080 -0.355471 -0.355468 -0.422646 -0.422644 -0.412267 -0.412268 -0.743337 -0.743335 0.212026 0.212027 0.183755 0.183754 0.207939 0.161536 0.207940 0.161536 0.163565 0.242062 0.163562 0.242063 0.208764 0.183742 0.208763 0.183741 0.189533 0.204622 0.189532 0.204622 0.211204 0.216337 0.207198 0.207198 0.211204 0.216338 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 N N C C C C C C C C C C C C C -0.086171 -0.086166 0.194558 0.194551 0.063822 -0.033605 -0.033604 0.050156 0.050157 -0.030140 -0.030139 -0.018112 -0.018113 -0.108598 -0.108595 0.00000 -7.76659442e-06 2.50531065e-01 -1.51744417e-05 1.86945437e+02 2.66374971e-04 1.36840564e+02 3.42623360e+00 3.00628129e-05 1.33447372e+02 -30.5812 -10.4615 -6.5822 -0.0005 -0.0005 -0.0001 30.9994 35.1102 42.1512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7459 35.1083 41.7487 127.5334 151.8500 160.3773 165.3422 204.0136 209.8164 212.3208 232.3702 267.7170 284.6067 327.8425 344.8486 354.2250 372.5204 413.2332 416.0519 423.6606 428.3684 454.3900 489.2932 562.4853 622.0646 762.3886 767.3314 808.5248 830.5070 849.6977 852.4764 885.2379 888.6382 892.1445 904.4042 955.6783 968.1106 969.1027 970.2256 987.2676 993.3838 1019.8629 1051.2541 1058.9076 1084.6018 1086.1329 1108.5722 1115.7108 1129.1163 1129.6751 1151.4636 1152.2069 1160.7752 1164.9718 1187.6119 1200.4011 1217.0680 1239.4126 1259.7899 1262.6645 1280.5309 1280.9044 1287.0174 1290.7622 1300.4633 1309.2335 1315.0647 1334.9089 1336.6085 1337.7363 1339.4723 1351.3433 1354.6373 1358.8752 1368.9930 1385.0581 1386.9161 1406.2470 1453.8246 1454.9707 1455.9271 1458.0732 1459.7263 1461.3748 1472.8007 1474.2465 1475.7636 1477.4985 1477.7128 1478.8127 1480.0336 2805.2561 2806.9162 2816.8971 2819.7941 2836.0641 2868.4746 2952.1059 2952.2075 2966.3779 2966.5356 2978.1217 2978.2336 2983.5814 2983.8585 3006.7656 3006.8568 3023.7366 3023.9379 3045.7166 3045.8341 3054.0310 3055.2022 3060.3904 3060.4538 3066.4183 3066.4991 3.4719 3.2329 3.1449 2.4427 2.3889 2.5853 2.4997 1.8393 1.0511 1.4455 2.1599 2.0437 1.9438 2.7387 2.3699 2.0702 2.4644 1.8019 2.3148 2.3866 3.1537 3.2363 2.3660 2.2762 2.9451 2.3404 2.5894 2.8233 2.2046 1.4419 1.5380 1.6791 1.4441 1.8406 2.2368 1.8032 1.6869 1.6674 1.5189 1.6057 1.6041 1.8889 2.0147 2.1604 1.8849 1.7457 2.1901 2.5022 1.7137 2.0958 1.5107 1.5062 2.2576 2.4686 1.8676 2.2466 1.3852 1.6253 1.2096 1.2257 1.3634 1.3839 1.4569 1.3748 1.3524 1.2873 1.4261 1.4270 1.4613 1.4478 1.4147 1.5284 1.4738 1.5218 1.5421 1.2224 1.2264 1.3612 1.0867 1.0897 1.0893 1.1006 1.0872 1.0825 1.0797 1.0795 1.0597 1.0547 1.0585 1.0705 1.0780 1.0678 1.0703 1.0662 1.0705 1.0588 1.1022 1.0629 1.0629 1.0361 1.0362 1.0808 1.0808 1.0622 1.0622 1.0882 1.0882 1.0974 1.0973 1.1016 1.1019 1.0887 1.0893 1.0989 1.0989 1.0990 1.0990 0.0017 0.0023 0.0032 0.0234 0.0325 0.0392 0.0403 0.0451 0.0273 0.0384 0.0687 0.0863 0.0928 0.1734 0.1661 0.1530 0.2015 0.1813 0.2361 0.2524 0.3410 0.3937 0.3337 0.4243 0.6715 0.8015 0.8983 1.0874 0.8959 0.6134 0.6585 0.7753 0.6719 0.8631 1.0779 0.9703 0.9315 0.9226 0.8424 0.9221 0.9327 1.1576 1.3118 1.4273 1.3064 1.2134 1.5858 1.8352 1.2873 1.5758 1.1802 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