Gaussian 09 GINC-KIMIK2071 CBGUSER 000286980 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,12,9,10,5,7,6,8,11,3,4,2,1/E:(5,6)(7,8,9,10)(12,13)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s6s8;s2;s11;s12;s13;s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18537.inp" -scrdir="/scratch/" chk=000286980.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 34 3 4 11 5 6 16 7 8 17 9 18 19 10 20 21 9 22 23 10 24 25 26 27 28 29 12 30 31 13 32 33 14 35 36 15 37 38 39 40 41 1.4497 0.9717 1.5549 1.5482 1.5446 1.5421 1.5414 1.1158 1.5423 1.541 1.1176 1.5354 1.1045 1.11 1.5358 1.1073 1.1069 1.5347 1.1117 1.104 1.5354 1.1067 1.1076 1.1112 1.106 1.1058 1.1134 1.533 1.1062 1.1074 1.5337 1.1098 1.1074 1.5353 1.1067 1.1067 1.5271 1.1078 1.1076 1.0958 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 2 1 1 1 3 3 4 2 2 2 5 5 6 2 2 2 7 7 8 3 3 3 9 9 18 3 3 3 10 10 20 4 4 4 9 9 22 4 4 4 10 10 24 5 5 5 7 7 26 6 6 6 8 8 28 2 2 2 12 12 30 11 11 11 13 13 32 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 39 39 40 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 34 3 4 11 4 11 11 5 6 16 6 16 16 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 110.9096 109.3012 104.3107 107.7611 108.6604 111.7632 114.688 109.1711 109.5058 109.2002 113.3256 107.5783 107.972 109.2612 109.2983 108.5481 113.6596 107.4717 108.4736 113.6166 109.7795 108.0643 109.772 108.6684 106.687 113.9473 109.0305 109.1996 109.4598 109.1253 105.7561 113.741 107.5773 109.8068 108.8646 109.8795 106.7033 113.85 109.1754 108.9271 109.2128 109.5626 105.8005 112.3791 109.5468 109.508 109.5591 109.5192 106.1351 113.9179 109.5112 108.7573 109.5439 108.7438 106.0641 112.4971 109.4045 109.6493 109.7664 109.8406 105.4401 111.6122 109.4925 109.8108 110.3478 110.0074 105.3834 111.3744 110.0275 110.0682 109.7843 109.7145 105.7171 111.7488 109.8279 109.8643 109.7323 109.7209 105.772 111.62 111.1622 111.6145 107.4203 107.3909 107.4043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 34 34 34 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 2 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 4 11 5 6 16 5 6 16 5 6 16 7 8 17 7 8 17 7 8 17 12 30 31 12 30 31 12 30 31 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 13 32 33 13 32 33 13 32 33 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 39 40 41 39 40 41 39 40 41 -67.8987 176.0479 53.7489 -51.0925 -175.6952 66.2719 62.1551 -62.4477 179.5195 -170.291 65.1063 -52.9266 54.4531 179.3964 -62.4644 -62.0467 62.8966 -178.9642 172.0827 -62.974 55.1652 53.3635 -68.9106 175.9078 173.4689 51.1948 -63.9868 -62.2888 175.4371 60.2555 -55.3377 -178.6762 65.3308 66.9984 -56.34 -172.333 -173.7216 62.94 -53.053 53.0432 -69.5581 175.3374 -69.1067 168.292 53.1875 171.8394 49.2382 -65.8664 55.2569 -65.3972 178.8467 -67.1078 172.2381 56.482 172.8536 52.1996 -63.5565 -54.1076 -176.4298 68.4822 68.2367 -54.0855 -169.1735 -172.2934 65.3844 -49.7035 47.6795 -74.3512 169.6317 171.022 48.9914 -67.0257 -72.6486 165.3208 49.3037 -44.0108 -167.063 77.4461 78.3551 -44.6971 -160.1881 -166.3458 70.602 -44.8889 -47.5801 74.4436 -169.526 72.3485 -165.6278 -49.5974 -171.1304 -49.1067 66.9237 44.5078 167.5422 -76.9565 166.8094 -70.1561 45.3451 -77.7326 45.3018 160.803 -171.1889 -48.7102 66.5431 -49.1195 73.3592 -171.3875 66.3746 -171.1467 -55.8934 -179.3817 -57.4074 58.7044 58.6311 -179.3945 -63.2828 -57.2267 64.7476 -179.1406 -179.8115 -57.7889 58.155 58.0735 -179.9039 -63.96 -57.693 64.3296 -179.7265 -60.0578 -179.9751 60.1316 177.8646 57.9473 -61.9459 62.0581 -57.8592 -177.7525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9408 LenP2D= 31043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.15D-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) 0.00295 0.00320 0.00325 0.00359 0.00365 0.00408 0.00524 0.00603 0.00819 0.00985 0.01789 0.02008 0.02252 0.02345 0.03423 0.03462 0.03478 0.03513 0.03654 0.03886 0.04039 0.04160 0.04260 0.04406 0.04641 0.04706 0.04749 0.04766 0.04779 0.04805 0.04813 0.04830 0.05015 0.05068 0.05301 0.05389 0.05481 0.05561 0.06205 0.06265 0.06808 0.06988 0.08010 0.08333 0.08346 0.08410 0.08423 0.08436 0.08519 0.08582 0.08619 0.08630 0.08712 0.08956 0.09649 0.10062 0.11071 0.12153 0.12266 0.12267 0.12370 0.12439 0.12569 0.14981 0.15945 0.16000 0.16004 0.16032 0.16301 0.18359 0.20145 0.21866 0.21906 0.22042 0.23873 0.25121 0.25926 0.26240 0.26287 0.27129 0.27994 0.28334 0.28421 0.28696 0.28965 0.29086 0.29096 0.29601 0.29662 0.31371 0.31982 0.32125 0.32351 0.32428 0.32582 0.32645 0.32743 0.32836 0.32855 0.32862 0.32905 0.32912 0.32931 0.32950 0.32964 0.32994 0.33029 0.33046 0.33168 0.33203 0.33273 0.33970 0.34147 0.34316 0.34443 0.34553 0.52149 RFO step: Lambda=-4.75489291D-07. 1 2 3 0.00122488 0.00000121 0.00000000 0.00000077 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A85 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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.82316 1.87510 2.95146 2.93213 2.93735 2.93905 2.94736 2.10485 2.94247 2.93980 2.09329 2.93338 2.09509 2.09071 2.93878 2.09338 2.09432 2.93502 2.08837 2.09536 2.93655 2.09385 2.09535 2.08762 2.09385 2.09387 2.08505 2.92009 2.10461 2.08980 2.92019 2.09297 2.09597 2.92134 2.09919 2.09926 2.91787 2.09583 2.09629 2.09123 2.08942 2.09135 1.87803 1.91549 1.83773 1.87199 1.87830 1.95612 1.99980 1.91672 1.92752 1.88682 1.98628 1.87512 1.86754 1.91891 1.91155 1.88733 1.99714 1.86319 1.88193 1.99036 1.90656 1.88282 1.91903 1.89249 1.86834 1.99657 1.89853 1.89863 1.90521 1.91082 1.84825 2.00356 1.87010 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1.92688 1.88709 1.98667 1.87507 1.86723 1.91923 1.91116 1.88749 1.99735 1.86314 1.88169 1.99054 1.90658 1.88271 1.91892 1.89264 1.86819 1.99648 1.89810 1.89888 1.90524 1.91097 1.84836 2.00357 1.86988 1.90348 1.89549 1.91567 1.87083 1.99487 1.90166 1.89541 1.90930 1.90524 1.85196 1.96610 1.91824 1.90205 1.92488 1.90222 1.84627 1.97772 1.90476 1.91203 1.90744 1.90917 1.84824 2.00640 1.87348 1.92808 1.90104 1.90298 1.84463 1.96609 1.90506 1.91496 1.91821 1.89824 1.85817 1.97465 1.91272 1.91005 1.90543 1.90457 1.85241 1.97359 1.90391 1.90432 1.91310 1.91171 1.85330 1.93697 1.94679 1.93763 1.88128 1.87744 1.88090 -1.13306 3.13268 0.99563 -0.88271 -3.08755 1.15845 1.10920 -1.09565 -3.13283 -2.96042 1.11792 -0.91926 0.95233 -3.12203 -1.07598 -1.09099 1.11783 -3.11930 3.00464 -1.06972 0.97634 1.05123 -1.06646 -3.06957 -3.12826 1.03723 -0.96588 -0.98194 -3.09963 1.18045 -0.95832 -3.11316 1.14515 1.21226 -0.94258 -2.96745 -3.00699 1.12135 -0.90352 0.90662 -1.22815 3.04942 -1.25868 2.88974 0.88412 2.95609 0.82132 -1.18430 0.93173 -1.17447 3.08926 -1.22767 2.94931 0.92985 2.97529 0.86909 -1.15037 -0.96139 -3.10300 1.17027 1.20233 -0.93928 -2.94919 -3.01109 1.13049 -0.87943 0.76293 -1.39106 2.87632 2.91107 0.75709 -1.25871 -1.33499 2.79422 0.77841 -0.72024 -2.84993 1.41700 1.41064 -0.71906 -2.73531 -2.85647 1.29701 -0.71923 -0.75059 1.39970 -2.86389 1.34146 -2.79144 -0.77184 -2.90161 -0.75132 1.26828 0.74912 2.87732 -1.38971 2.88657 -1.26841 0.74774 -1.37715 0.75105 2.76720 -2.98021 -0.84437 1.18560 -0.87759 1.25824 -2.99497 1.12737 -3.01998 -0.99001 -3.12526 -0.99446 1.03016 1.02951 -3.12288 -1.09825 -0.99839 1.13241 -3.12615 3.13228 -1.01736 1.00022 0.99740 3.13095 -1.13466 -1.02008 1.11347 3.13105 -1.04560 3.13953 1.04150 3.10918 1.01112 -1.08690 1.08232 -1.01574 -3.11376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000028 0.005497 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.104378e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 34 3 4 11 5 6 16 7 8 17 9 18 19 10 20 21 9 22 23 10 24 25 26 27 28 29 12 30 31 13 32 33 14 35 36 15 37 38 39 40 41 1.494 0.9923 1.5618 1.5516 1.5544 1.5553 1.5597 1.1138 1.5571 1.5557 1.1077 1.5523 1.1087 1.1064 1.5551 1.1078 1.1083 1.5531 1.1051 1.1088 1.554 1.108 1.1088 1.1047 1.108 1.108 1.1034 1.5452 1.1137 1.1059 1.5453 1.1076 1.1091 1.5459 1.1108 1.1109 1.5441 1.1091 1.1093 1.1066 1.1057 1.1067 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A85 2 1 1 1 3 3 4 2 2 2 5 5 6 2 2 2 7 7 8 3 3 3 9 9 18 3 3 3 10 10 20 4 4 4 9 9 22 4 4 4 10 10 24 5 5 5 7 7 26 6 6 6 8 8 28 2 2 2 12 12 30 11 11 11 13 13 32 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 39 39 40 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 34 3 4 11 4 11 11 5 6 16 6 16 16 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 107.6032 109.7497 105.2944 107.2569 107.6184 112.0773 114.58 109.8197 110.4387 108.1067 113.8057 107.4363 107.002 109.9456 109.5236 108.1359 114.4275 106.753 107.8268 114.0394 109.2378 107.8776 109.9524 108.4314 107.0481 114.3953 108.7776 108.7838 109.1602 109.482 105.8969 114.7954 107.1489 109.0452 108.5968 109.7716 107.1897 114.3052 108.9554 108.6068 109.3901 109.1514 106.1108 112.6463 109.9071 108.9786 110.2859 108.9952 105.783 113.3141 109.1405 109.5492 109.2835 109.3883 105.8969 114.975 107.3375 110.4767 108.9214 109.0206 105.681 112.6652 109.142 109.7228 109.9002 108.7492 106.472 113.159 109.5878 109.4334 109.1657 109.1185 106.134 113.0911 109.0803 109.1042 109.6121 109.5308 106.1869 110.9744 111.5521 111.0152 107.79 107.5668 107.7687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 34 34 34 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 2 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 4 11 5 6 16 5 6 16 5 6 16 7 8 17 7 8 17 7 8 17 12 30 31 12 30 31 12 30 31 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 13 32 33 13 32 33 13 32 33 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 39 40 41 39 40 41 39 40 -65.1158 179.3161 56.8694 -50.4924 -176.805 66.441 63.5917 -62.7209 -179.4749 -169.5546 64.1328 -52.6212 54.4879 -178.9679 -61.7138 -62.5388 64.0054 -178.7405 172.087 -61.3688 55.8853 60.3176 -61.0251 -175.7851 -179.1629 59.4945 -55.2655 -56.1588 -177.5015 67.7385 -54.9277 -178.3914 65.579 69.4548 -54.0089 -170.0385 -172.2802 64.2561 -51.7735 51.8962 -70.4369 174.6517 -72.1527 165.5142 50.6029 169.3333 47.0002 -67.9112 53.393 -67.2834 177.0127 -70.3383 168.9853 53.2814 170.4613 49.7849 -65.919 -55.0764 -177.7797 67.0557 68.8807 -53.8226 -168.9872 -172.5245 64.7723 -50.3923 43.7256 -79.6846 164.8192 166.8016 43.3914 -72.1048 -76.471 160.1188 44.6226 -41.2303 -163.2508 81.2238 80.8942 -41.1263 -156.6517 -163.6066 74.3729 -41.1525 -43.0132 80.186 -164.0974 76.8634 -159.9374 -44.2207 -166.2452 -43.046 72.6707 42.9064 164.847 -79.637 165.3732 -72.6862 42.8298 -78.9276 43.0131 158.5291 -170.7459 -48.3744 67.9392 -50.2695 72.102 -171.5844 64.5899 -173.0386 -56.7251 -179.0441 -56.9561 59.0406 59.012 -178.9 -62.9033 -57.1767 64.9114 -179.092 179.4463 -58.3067 57.2863 57.1226 179.3696 -65.0374 -58.4621 63.7848 179.3778 -59.8901 179.897 59.6832 178.1606 57.9477 -62.2661 62.031 -58.1819 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,9,10,5,7,6,8,11,3,4,2,1/E:(5,6)(7,8,9,10)(12,13)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s6s8;s2;s11;s12;s13;s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449698 0.000000 2.451384 1.554853 0.000000 2.368136 1.548191 2.520889 0.000000 2.818521 2.523959 1.542086 2.968764 0.000000 3.800507 2.528664 1.541439 2.978209 2.576133 0.000000 2.747469 2.520081 2.967199 1.542272 2.550927 3.632228 0.000000 3.743020 2.519588 2.976712 1.540957 3.638482 2.574511 2.580815 0.000000 3.310566 2.983784 2.575383 2.576803 1.535407 3.175794 1.534733 3.184878 0.000000 4.298505 2.974621 2.580029 2.577834 3.203216 1.535810 3.198240 1.535372 3.033893 0.000000 2.419396 1.544583 2.565968 2.603886 3.903335 3.065221 3.929143 3.087691 4.481100 3.611944 0.000000 2.863708 2.558912 3.935333 3.138181 5.066518 4.501540 4.469246 3.797738 5.403202 4.749755 1.533037 0.000000 4.226234 3.914234 5.088120 4.599025 6.370968 5.479830 5.984048 5.006960 6.847656 5.840272 2.536586 1.533656 0.000000 5.163153 5.089756 6.420747 5.531047 7.579963 6.877458 6.834922 6.024881 7.898902 7.069316 3.900653 2.534904 1.535339 0.000000 6.533726 6.409359 7.619047 6.948475 8.875400 7.969700 8.301321 7.304902 9.298698 8.244105 5.071665 3.896063 2.535124 1.527103 0.000000 2.754415 2.191741 1.115811 3.492243 2.159255 2.163900 3.967785 3.980833 3.508053 3.513052 2.751031 4.158053 5.089558 6.488013 7.559171 0.000000 2.614687 2.178714 3.489950 1.117625 3.965321 3.987118 2.159330 2.171419 3.508667 3.517910 2.808922 2.747268 4.208737 4.871946 6.346066 4.340035 0.000000 3.852161 3.489482 2.179584 3.954123 1.104465 2.799019 3.496405 4.358263 2.173620 3.560959 4.727772 6.013266 7.231169 8.516940 9.750924 2.506190 5.001311 0.000000 2.481082 2.778794 2.161378 3.421770 1.109959 3.508665 2.890562 4.418528 2.163447 4.215385 4.135782 5.128192 6.427973 7.548018 8.852776 2.416296 4.231527 1.776479 0.000000 4.163496 2.834873 2.171433 3.494812 3.509880 1.107260 4.460241 2.975719 4.211177 2.172048 2.769545 4.219922 4.924380 6.387282 7.328730 2.412344 4.332510 3.747776 4.304021 0.000000 4.609820 3.489057 2.173355 3.940550 2.766679 1.106899 4.309174 3.503061 3.478615 2.167460 4.082389 5.559912 6.486329 7.920152 8.964038 2.524538 5.002046 2.532114 3.743571 1.765465 0.000000 2.386644 2.770477 3.419624 2.156424 2.891541 4.413523 1.111741 3.508812 2.166734 4.211107 4.157110 4.472829 6.000687 6.717553 8.213805 4.236588 2.403036 3.900965 2.792793 5.176304 5.095387 0.000000 3.763062 3.484438 3.952717 2.179769 3.497169 4.351616 1.104023 2.806590 2.174075 3.555482 4.763437 5.149368 6.647714 7.372543 8.853310 5.002555 2.510046 4.315359 3.899036 5.183569 4.988885 1.777745 0.000000 4.534421 3.480526 3.944278 2.172451 4.325374 3.504502 2.779080 1.106671 3.500115 2.168039 4.109735 4.600362 5.811394 6.659718 7.960249 5.000700 2.528729 5.006876 5.108540 3.978022 4.292672 3.750865 2.549153 0.000000 4.092950 2.815490 3.482452 2.169939 4.457286 2.972035 3.513811 1.107624 4.215901 2.173258 2.786786 3.318519 4.296331 5.295687 6.474511 4.312569 2.422193 5.181145 5.172254 2.958841 3.976644 4.300606 3.759217 1.766092 0.000000 4.190752 3.536421 2.944507 2.947127 2.175736 2.976505 2.175304 2.989181 1.111174 2.501837 4.888188 5.903764 7.289487 8.393979 9.753762 3.932445 3.938465 2.439364 3.074313 4.055128 3.117961 3.077795 2.441131 3.145551 4.065460 0.000000 3.937807 3.923394 3.513450 3.514364 2.171389 4.206427 2.170942 4.215847 1.106018 4.079499 5.457709 6.292884 7.766695 8.747958 10.178652 4.307478 4.306207 2.551902 2.422962 5.260564 4.360823 2.428240 2.552100 4.384206 5.266355 1.772302 0.000000 5.293829 3.903203 3.512589 3.511889 4.236999 2.171646 4.233264 2.171682 4.084243 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5.427588 4.765700 4.936060 4.541750 5.869107 5.431391 2.356029 3.583444 2.799924 3.983777 0.000000 4.978716 4.297827 5.278562 4.890706 6.710488 5.322048 6.405104 4.881416 7.203347 5.586181 2.795895 2.184694 1.110842 2.179760 2.798479 5.290588 4.633717 7.464311 6.949798 4.606999 6.304291 6.623486 6.995862 5.668095 3.974789 7.552134 8.175750 5.693851 6.643532 3.011485 2.620105 3.102400 2.537377 4.977408 0.000000 4.390095 4.212013 5.228993 5.168720 6.539647 5.732871 6.499896 5.636791 7.233923 6.312363 2.809921 2.182727 1.110883 2.179178 2.808269 4.997114 4.907552 7.328873 6.498386 5.132120 6.665192 6.459130 7.267850 6.522705 4.975515 7.804768 8.077031 6.668193 7.288865 2.512109 3.214165 2.537894 3.091943 4.111341 1.775911 0.000000 5.137610 5.281686 6.691328 5.692442 7.749471 7.306607 6.892470 6.334490 8.032746 7.469227 4.250402 2.807790 2.177333 1.109064 2.182606 6.757118 4.956736 8.726847 7.623503 6.927103 8.359814 6.641780 7.423061 6.913996 5.681088 8.677579 8.754499 7.887390 8.344334 4.433840 4.800800 2.598726 3.117636 5.170102 3.092920 2.528167 0.000000 5.637878 5.341169 6.723408 5.428570 7.885144 6.984144 6.789082 5.662702 7.993423 6.859487 4.235718 2.800260 2.177825 1.109309 2.181739 6.972511 4.670343 8.833158 8.002261 6.545593 8.070986 6.786481 7.141705 6.102584 4.820476 8.440026 8.832908 7.077791 7.778601 4.732351 4.422437 3.140115 2.555088 5.873823 2.537896 3.092960 1.773847 0.000000 7.179821 6.757424 7.851314 7.227184 9.239333 7.928953 8.706508 7.247581 9.668784 8.094645 5.303188 4.282156 2.846095 2.198196 1.106632 7.809440 6.722087 10.035847 9.377527 7.180442 8.902751 8.791731 9.198851 7.863653 6.268868 10.056813 10.593837 8.107091 9.145346 5.394260 5.230578 4.827443 4.454038 7.124442 2.613207 3.175269 3.108781 2.547231 0.000000 7.495184 7.383289 8.668780 7.765661 9.908961 8.987977 9.116384 8.049212 10.234937 9.101019 6.090362 4.778955 3.541245 2.204759 1.105672 8.665827 7.065347 10.811868 9.898450 8.380916 10.017741 9.008419 9.569107 8.578256 7.166541 10.749174 11.052661 9.261145 10.083301 6.202894 6.288527 4.955415 4.918149 7.465883 3.816914 3.822833 2.530348 2.530686 1.787405 0.000000 6.792010 6.710432 7.823437 7.429563 9.123175 8.215764 8.788964 7.787717 9.702181 8.620774 5.314720 4.287515 2.845138 2.198761 1.106697 7.615784 6.926698 9.941650 9.054523 7.531185 9.166435 8.681071 9.421720 8.513721 6.957107 10.258843 10.528936 8.827053 9.634445 5.131735 5.555595 4.492772 4.802022 6.552608 3.156976 2.622603 2.550513 3.108705 1.785689 1.787216 0.000000 1.1826758 0.2798545 0.2694891 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= 197 197 197 198 198 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= 9386 LenP2D= 30900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.29D-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= 197 198 198 198 198 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -623.015273122417 -623.118433996379 -0.103160873962 -623.439383050113 -0.320949053734 -623.443541320456 -0.004158270343 -623.447193198261 -0.003651877805 -623.447306137110 -0.000112938849 -623.447324674541 -0.000018537430 -623.447637627631 -0.000312953090 -623.447638057216 -0.000000429586 -623.447638105246 -0.000000048030 -623.447638167685 -0.000000062439 -623.447638168087 -0.000000000402 -623.447638168182 -0.000000000095 -623.447638168213 -0.000000000031 -623.447638168 14 6.204883977422e+02 -3.676471325755e+03 1.318806983620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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. 1.36743410e-01 -3.10670632e-01 -4.47763477e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002892509 0.019719548 0.015228784 -0.000186462 -0.006976815 -0.006481677 0.000066088 0.000711557 -0.000441031 0.006556145 0.000030205 0.003147872 -0.002627339 0.006434585 -0.005781434 -0.000415192 -0.005086095 -0.008830115 0.002184263 0.009453554 0.005501666 0.004451179 -0.003041673 0.006888373 -0.010485161 -0.002513407 0.003186569 -0.011689864 -0.006997848 0.003742753 -0.003620366 -0.006319216 0.006277835 0.000502891 0.000506231 -0.001725074 -0.000747784 0.002002660 0.005347644 0.000885703 -0.000018775 -0.000102676 0.005419462 0.001269151 0.002585774 0.001283543 -0.000455201 0.002186364 -0.004425946 -0.001299365 -0.004291677 -0.001641160 -0.001134566 -0.002182901 -0.000653039 -0.001672309 0.000500043 0.000510600 -0.000479656 -0.000380233 -0.000560494 -0.000301415 -0.001134981 -0.001103741 -0.003705216 -0.000041352 -0.000316736 -0.001619286 0.002730796 0.000014720 -0.000187131 0.001128762 0.000757163 -0.000663675 -0.000071579 -0.001354016 0.008535858 -0.000064426 -0.000704662 0.001130909 0.000090122 0.000172772 -0.001455310 -0.000204532 0.007082531 -0.006787798 -0.001890098 -0.000487872 0.002970978 -0.003384015 0.001960955 0.000901856 -0.000150324 0.000709676 -0.001722279 -0.001061567 0.001454681 -0.001724465 0.000208748 0.005473508 0.003476027 -0.016074470 0.000343149 -0.002337618 0.000769366 0.000173245 0.001933808 -0.001714473 -0.000870227 0.000808950 -0.000785961 -0.000938573 -0.001051413 0.000443650 -0.000399236 -0.006929411 -0.000177169 0.005932627 0.001823070 0.003404632 0.000185477 0.002770995 -0.006397985 0.019719548 0.004435603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -623.454236120087 -623.454327873444 -0.000091753357 -623.454327050176 0.000000823268 -623.454629308472 -0.000302258297 -623.454630122523 -0.000000814051 -623.454630062194 0.000000060328 -623.454630169477 -0.000000107283 -623.454630170913 -0.000000001436 -623.454630171190 -0.000000000277 -623.454630171202 -0.000000000011 -623.454630171 10 6.199812220339e+02 -3.651295206354e+03 1.306537007060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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. (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 -18.744972 -9.941833 -9.892835 -9.887267 -9.886583 -9.886383 -9.884735 -9.884734 -9.884289 -9.883317 -9.880442 -9.877772 -9.877034 -9.876935 -9.872911 -0.912899 -0.757104 -0.717877 -0.687031 -0.682900 -0.679497 -0.641972 -0.598485 -0.593990 -0.546559 -0.530278 -0.516242 -0.507581 -0.499596 -0.452618 -0.431903 -0.417062 -0.414486 -0.396615 -0.388422 -0.372302 -0.370208 -0.363033 -0.360495 -0.354171 -0.347920 -0.340844 -0.332498 -0.322331 -0.310896 -0.302692 -0.297842 -0.289645 -0.284004 -0.282631 -0.279365 -0.275770 -0.273058 -0.268077 -0.266096 -0.243117 -0.242257 -0.230521 -0.203460 0.047448 0.081991 0.086129 0.092530 0.097350 0.100234 0.104679 0.114199 0.120363 0.123913 0.131375 0.131732 0.136133 0.150693 0.151042 0.158622 0.160753 0.165636 0.170919 0.173736 0.176099 0.182445 0.184783 0.190946 0.197126 0.198970 0.205741 0.209282 0.216206 0.216952 0.218537 0.223405 0.225521 0.230698 0.239752 0.241851 0.249918 0.254759 0.258437 0.270956 0.276900 0.279630 0.286213 0.290965 0.307498 0.309424 0.318924 0.321012 0.328157 0.331271 0.339575 0.350226 0.352204 0.377534 0.379274 0.386454 0.395613 0.417936 0.424686 0.425766 0.440234 0.445430 0.452698 0.461969 0.471994 0.489747 0.495139 0.500488 0.508688 0.509458 0.517832 0.532223 0.541558 0.548322 0.578621 0.580339 0.602022 0.623102 0.625674 0.645078 0.699116 0.729661 0.777957 0.806967 0.815431 0.849829 0.869626 0.888695 0.904424 0.927869 0.942789 0.953227 0.971649 0.990992 0.995508 1.008398 1.017365 1.025847 1.034340 1.059362 1.078232 1.082831 1.088705 1.094857 1.095310 1.115972 1.140339 1.154726 1.162908 1.167005 1.178581 1.185670 1.188630 1.197363 1.217243 1.227530 1.247523 1.254810 1.274414 1.284746 1.326813 1.352227 1.398283 1.424782 1.528029 1.549279 1.590050 1.838068 22.454915 22.535405 22.590731 22.604020 22.608281 22.630639 22.657126 22.677300 22.688952 22.691800 22.693510 22.713252 22.720351 22.738359 41.604116 29.117373 15.960366 15.957772 15.957447 15.958032 15.956235 15.958361 15.958839 15.957785 15.958219 15.957553 15.957869 15.958170 15.957723 15.957740 2.469823 1.378709 1.326455 1.353534 1.385508 1.433438 1.458376 1.418688 1.409770 1.444416 1.341720 1.310766 1.300828 1.323475 1.376059 0.941077 1.040814 1.010363 1.170603 1.070151 1.025249 1.054570 1.040195 1.118451 1.128095 1.174328 1.163533 1.117464 1.247257 1.152470 1.347009 1.110784 1.347744 1.231523 1.236865 1.239975 1.294943 1.277517 1.224795 1.480932 1.428505 1.396180 1.515973 2.142196 1.360743 1.222164 1.021331 1.004255 1.393642 1.132659 1.112790 1.047605 1.239556 1.162005 1.145663 1.074380 1.163172 1.337053 0.922521 1.182425 1.261445 1.228233 1.222981 1.321115 1.157938 0.966625 1.261983 1.320181 1.277697 1.316377 1.141658 1.377056 1.462983 1.296480 1.255365 1.254559 1.332652 1.392909 1.482911 1.480845 1.337078 1.572252 1.467456 1.240371 1.301344 1.330501 1.581355 1.399412 1.337528 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0.11130 0.05819 0.17870 -0.10515 -0.19002 -0.35132 0.01390 -0.43136 0.38199 -0.40119 0.29695 0.02046 -0.47521 -0.54143 0.01460 0.27782 -0.06767 0.10269 -0.14415 0.11146 -0.13751 0.02325 -0.08772 0.12288 -0.19166 -0.25161 -0.29039 -0.10415 0.10824 -0.11044 -0.86917 0.36879 -0.39601 -0.83441 -0.20934 -0.01698 -0.39159 0.79476 -0.33383 -0.11687 -0.75861 -0.13828 0.22017 0.70315 -0.41213 0.30551 -1.35055 -0.52464 0.91440 0.71813 0.31845 0.30749 -0.08333 0.15544 -0.11359 0.03083 -0.01419 -0.14462 -0.07842 -0.05637 0.04188 0.11083 -0.39578 0.16058 -0.04374 0.02702 0.19495 0.14899 0.05073 0.03102 0.00856 0.04310 -0.03573 -0.05818 -0.05519 -0.02947 -0.07102 0.07681 0.07620 -0.01520 -0.00279 -0.00178 0.00961 0.00145 0.00763 0.00860 -0.00552 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13236 0.85938 0.94177 0.94805 1.32679 1.01556 1.08895 0.51956 0.32670 0.32043 1.17452 0.81383 0.73428 0.54836 0.89159 0.68640 0.90725 -0.03836 -0.08837 0.00649 1.17435 0.81401 0.71634 0.62869 0.86298 0.85605 0.88834 0.01419 0.07350 0.10787 1.17431 0.81402 0.71692 0.63550 0.89268 0.85934 0.86784 0.08382 0.04221 0.07988 1.17430 0.81418 0.72141 0.64478 0.87093 0.91168 0.87002 0.10786 0.18082 0.12054 1.17431 0.81420 0.72134 0.64760 0.91787 0.85898 0.87438 0.20285 0.10271 0.14597 1.17429 0.81419 0.72057 0.65489 0.85093 0.91873 0.88620 0.05918 0.19663 0.16033 1.17430 0.81420 0.72057 0.65075 0.89683 0.86069 0.89579 0.18107 0.08709 0.16590 1.17430 0.81423 0.72293 0.62457 0.88212 0.91820 0.85242 0.16483 0.21088 0.06730 1.17430 0.81423 0.72175 0.63176 0.90095 0.90033 0.85171 0.18881 0.17586 0.07313 1.17429 0.81409 0.71942 0.66831 0.86495 0.91331 0.88372 0.06625 0.25658 0.18693 1.17428 0.81419 0.72114 0.62464 0.85333 0.92163 0.88515 0.04548 0.19468 0.14033 1.17432 0.81422 0.72375 0.61908 0.86075 0.90499 0.88311 0.03951 0.17940 0.15132 1.17431 0.81428 0.72430 0.60774 0.85279 0.90951 0.88697 0.04464 0.18906 0.15620 1.17426 0.81436 0.72492 0.68441 0.87980 0.91130 0.90736 0.16158 0.22490 0.21489 0.51733 0.29989 0.51894 0.25144 0.51498 0.29925 0.51339 0.28163 0.51714 0.27972 0.51465 0.28741 0.51234 0.25834 0.51511 0.30008 0.51493 0.28643 0.51672 0.28065 0.51994 0.27763 0.51559 0.28467 0.51533 0.28149 0.51919 0.26995 0.51277 0.29608 0.51638 0.26429 0.51120 0.26899 0.51493 0.29105 0.49072 0.19198 0.51381 0.30231 0.51363 0.30173 0.51415 0.28790 0.51413 0.29042 0.51100 0.27976 0.51136 0.27286 0.51094 0.27988 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.479556 0.364022 -0.136317 -0.166534 -0.416521 -0.460211 -0.435948 -0.447196 -0.431770 -0.432838 -0.547858 -0.374843 -0.350436 -0.359784 -0.697779 0.182773 0.229624 0.185765 0.204984 0.203138 0.197947 0.229323 0.184810 0.198637 0.202626 0.202424 0.199740 0.203171 0.210868 0.191144 0.219331 0.219819 0.194025 0.317304 0.183884 0.184642 0.197947 0.195452 0.209234 0.215775 0.209182 0.00000 1.01788321e-01 -3.96378465e-01 -4.42953165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2587 -1.0075 -1.1259 1.5328 -96.3133 -96.8792 -92.9349 1.5798 0.0219 -3.3453 -0.9375 -1.5034 2.4409 1.5798 0.0219 -3.3453 -30.2060 6.1948 -5.8051 -2.9105 3.9044 1.8683 -6.8900 8.8277 -8.8972 -1.4663 -4870.2302 -788.5172 -639.0932 18.3085 49.5590 -9.1681 -17.6609 20.4810 -15.7764 -925.6298 -903.4737 -231.4856 -2.1931 5.1684 4.0474 0 -623.4546302 6.647E-9 3.798E-5 -0.6970019,-1.1177307,1.8147326,1.1745779,0.0163189,-2.4871675 C01 [X(C14H26O1)] 0.1017883 -0.3963785 -0.4429532 @ 0.000156648 -0.000027735 -0.000068147 0.000017182 0.000062058 -0.000051833 -0.000024217 0.000001911 0.000010762 -0.000123989 -0.000072497 0.000061695 0.000001412 -0.000019770 0.000084894 0.000015242 -0.000018087 0.000071131 -0.000067948 -0.000012333 -0.000004573 -0.000012683 0.000005648 -0.000080009 0.000085887 0.000016319 0.000001014 0.000082103 0.000096118 -0.000051392 0.000066816 0.000037193 -0.000071730 0.000013688 0.000003070 -0.000030782 -0.000027788 -0.000013686 -0.000043706 0.000002206 -0.000003967 -0.000002316 -0.000081709 -0.000003793 -0.000014770 -0.000024489 -0.000012607 -0.000001489 0.000002714 -0.000024836 0.000033516 0.000005928 0.000015382 0.000019561 0.000012685 0.000033175 -0.000013800 0.000048738 0.000046301 -0.000014014 0.000007662 0.000012732 -0.000001973 0.000027973 -0.000009266 0.000008361 -0.000028921 -0.000007093 -0.000019816 0.000001054 -0.000000448 -0.000011771 0.000025054 0.000009597 -0.000004991 -0.000015170 -0.000053939 0.000007278 0.000018547 0.000005125 0.000010210 0.000001689 -0.000002571 -0.000026985 -0.000057384 0.000026792 0.000014683 -0.000010648 0.000001638 0.000063393 -0.000026764 -0.000057158 -0.000003677 0.000008422 0.000014322 0.000035292 -0.000022415 -0.000002610 0.000013265 -0.000063497 -0.000024968 0.000067879 -0.000005987 -0.000000209 -0.000008276 0.000000469 -0.000003377 0.000000009 0.000008402 0.000000391 0.000013258 0.000004581 -0.000014101 0.000002895 0.000005631 0.000009449 -0.000003851 -0.000026640 -0.000006281 -0.000004291 -0.000000485 -0.000005889 0.000015097 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,9,10,5,7,6,8,11,3,4,2,1/E:(5,6)(7,8,9,10)(12,13)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s6s8;s2;s11;s12;s13;s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000286980 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,12,9,10,5,7,6,8,11,3,4,2,1/E:(5,6)(7,8,9,10)(12,13)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s6s8;s2;s11;s12;s13;s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19142.inp" -scrdir="/scratch/" chk=000286980-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000181 0.000044 0.023440 0.006547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.3223582440 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,9,10,5,7,6,8,11,3,4,2,1/E:(5,6)(7,8,9,10)(12,13)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s6s8;s2;s11;s12;s13;s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493952 0.000000 2.499637 1.561848 0.000000 2.421219 1.551615 2.512744 0.000000 2.868643 2.550589 1.555280 2.991756 0.000000 3.877565 2.563838 1.559675 2.996363 2.609543 0.000000 2.811297 2.545657 2.979835 1.557090 2.584265 3.666094 0.000000 3.811909 2.537911 2.987591 1.555673 3.693030 2.597323 2.616889 0.000000 3.359053 3.026208 2.606799 2.620160 1.552277 3.250000 1.553146 3.283746 0.000000 4.401346 3.022879 2.618137 2.612457 3.286776 1.555135 3.260333 1.553958 3.169072 0.000000 2.454740 1.554376 2.584645 2.613432 3.938007 3.100611 3.960842 3.090243 4.537536 3.637628 0.000000 3.006804 2.613835 3.989575 3.144344 5.158250 4.514145 4.524613 3.722362 5.487445 4.711943 1.545244 0.000000 4.345001 3.975944 5.151492 4.632206 6.464530 5.508923 6.054593 4.968457 6.944549 5.821313 2.572164 1.545298 0.000000 5.355074 5.189479 6.517548 5.585855 7.723591 6.909263 6.941758 5.966581 8.031779 7.032091 3.957492 2.580077 1.545908 0.000000 6.722231 6.522405 7.728286 7.027151 9.026225 8.018400 8.425610 7.279926 9.446718 8.227497 5.150059 3.960454 2.578045 1.544072 0.000000 2.780232 2.182047 1.113839 3.477367 2.167419 2.165450 3.981603 3.977963 3.532978 3.534775 2.748693 4.218286 5.152548 6.595805 7.674958 0.000000 2.644501 2.168997 3.474220 1.107719 3.975064 3.998429 2.155438 2.168473 3.528785 3.535876 2.811379 2.747177 4.244844 4.934784 6.437278 4.317048 0.000000 3.906262 3.511795 2.187311 3.969322 1.108672 2.807046 3.527499 4.398230 2.193910 3.621740 4.755402 6.093572 7.312982 8.646297 9.886156 2.518070 5.006121 0.000000 2.525270 2.804716 2.167804 3.458360 1.106356 3.532356 2.950062 4.476724 2.172451 4.295401 4.165034 5.255980 6.545552 7.742081 9.045739 2.412507 4.258263 1.781119 0.000000 4.238737 2.876415 2.184503 3.530614 3.533668 1.107768 4.506273 3.013077 4.286763 2.185505 2.817698 4.231129 4.952329 6.409240 7.367862 2.395233 4.367454 3.741528 4.314449 0.000000 4.673058 3.515931 2.184951 3.948082 2.775601 1.108269 4.323660 3.526959 3.525436 2.190051 4.121098 5.582844 6.526778 7.963084 9.023393 2.534268 5.003594 2.515557 3.741004 1.768606 0.000000 2.459563 2.805671 3.460520 2.158838 2.955283 4.465287 1.105120 3.527004 2.174467 4.274203 4.194740 4.560059 6.095267 6.866447 8.375626 4.286208 2.375637 3.970689 2.900490 5.236264 5.132488 0.000000 3.837347 3.503279 3.949421 2.186501 3.524959 4.352790 1.108818 2.809751 2.192454 3.571704 4.783997 5.178301 6.696092 7.449564 8.950737 5.003673 2.515150 4.335857 3.966510 5.201083 4.970383 1.781868 0.000000 4.599784 3.496355 3.957448 2.183498 4.386088 3.529656 2.811626 1.108018 3.604571 2.187639 4.108547 4.507199 5.753540 6.567634 7.903870 5.002616 2.520302 5.057184 5.176958 4.017248 4.320325 3.754354 2.549373 0.000000 4.138073 2.817794 3.485291 2.179531 4.500562 2.996546 3.543828 1.108813 4.305791 2.185131 2.768351 3.180193 4.207018 5.169054 6.392797 4.294793 2.420640 5.211890 5.212485 3.003498 4.009743 4.308160 3.766218 1.771728 0.000000 4.280133 3.636834 3.021896 3.045702 2.190380 3.118819 2.196003 3.173109 1.104722 2.726896 5.017510 6.030215 7.441212 8.560193 9.943461 3.997762 4.013091 2.431634 3.069431 4.208049 3.217036 3.073661 2.433929 3.328867 4.251839 0.000000 3.920828 3.930291 3.531440 3.540166 2.180821 4.289757 2.181800 4.321869 1.108019 4.239493 5.478400 6.349532 7.831983 8.857506 10.300916 4.315002 4.301228 2.600242 2.398447 5.336171 4.432061 2.399508 2.602717 4.513287 5.356227 1.764650 0.000000 5.373751 3.927592 3.539492 3.538508 4.324409 2.185442 4.302508 2.186267 4.238809 1.108031 4.214837 5.215363 6.124051 7.312459 8.384858 4.308988 4.321820 4.529724 5.347336 2.397533 2.614074 5.328579 4.484360 2.601793 2.409141 3.669738 5.283186 0.000000 4.823704 3.630205 3.040618 3.019751 3.173260 2.187274 3.125770 2.184161 2.722268 1.103360 4.537614 5.597017 6.809533 7.982479 9.236508 4.017070 3.990368 3.347888 4.242252 3.067319 2.408112 4.202805 3.261919 2.411531 3.070193 1.958259 3.667024 1.764898 0.000000 2.668807 2.165223 2.789269 3.539465 4.146626 3.473149 4.704700 4.087935 5.057693 4.374164 1.113713 2.178129 2.735349 4.202934 5.201604 2.489556 3.800974 4.849682 4.202886 3.064944 4.328442 4.822839 5.637835 5.145466 3.811844 5.608236 5.926651 4.935821 5.244062 0.000000 3.426720 2.200388 2.802060 2.940657 4.286882 2.714430 4.379192 2.823426 4.844225 3.154554 1.105874 2.173612 2.846515 4.266816 5.309396 3.022401 3.263308 4.953183 4.747053 2.151487 3.734023 4.845157 5.081721 3.858890 2.276242 5.092117 5.883002 3.476617 4.189861 1.768922 0.000000 2.582013 2.774758 4.249647 3.315627 5.178217 5.085794 4.433326 4.275634 5.471395 5.328437 2.176430 1.107553 2.186265 2.825389 4.266359 4.448943 2.776072 6.188584 5.061072 4.967144 6.119082 4.199472 5.126964 4.988407 3.950071 6.178790 6.187719 5.982828 6.087048 2.584201 3.083367 0.000000 3.510616 2.933483 4.344935 2.888551 5.424993 4.653829 4.316211 3.242245 5.460239 4.477160 2.185120 1.109142 2.172547 2.793556 4.232148 4.809540 2.270318 6.382932 5.658443 4.457189 5.760581 4.466050 4.752583 3.824165 2.602004 5.887275 6.343245 4.904216 5.329582 3.094805 2.486678 1.775811 0.000000 0.992259 2.028075 2.697424 3.289377 3.182752 4.137919 3.724671 4.542670 4.023651 4.948044 2.578575 3.233204 4.318504 5.408379 6.643616 2.559375 3.545973 4.073865 2.673175 4.352264 4.843163 3.375036 4.784911 5.427588 4.765700 4.936060 4.541750 5.869107 5.431391 2.356028 3.583444 2.799924 3.983776 0.000000 4.978715 4.297827 5.278562 4.890706 6.710487 5.322047 6.405104 4.881416 7.203346 5.586182 2.795895 2.184694 1.110841 2.179760 2.798479 5.290588 4.633717 7.464311 6.949799 4.606999 6.304291 6.623485 6.995862 5.668096 3.974790 7.552134 8.175751 5.693852 6.643533 3.011485 2.620105 3.102400 2.537377 4.977408 0.000000 4.390095 4.212013 5.228993 5.168720 6.539647 5.732871 6.499896 5.636791 7.233922 6.312363 2.809920 2.182727 1.110883 2.179179 2.808269 4.997114 4.907552 7.328872 6.498385 5.132120 6.665191 6.459129 7.267850 6.522704 4.975515 7.804767 8.077031 6.668193 7.288865 2.512108 3.214164 2.537893 3.091943 4.111341 1.775911 0.000000 5.137610 5.281687 6.691329 5.692443 7.749471 7.306607 6.892470 6.334491 8.032746 7.469227 4.250402 2.807790 2.177333 1.109065 2.182606 6.757118 4.956737 8.726847 7.623503 6.927104 8.359815 6.641780 7.423061 6.913996 5.681089 8.677579 8.754499 7.887391 8.344335 4.433840 4.800801 2.598727 3.117636 5.170102 3.092921 2.528168 0.000000 5.637877 5.341168 6.723408 5.428569 7.885144 6.984144 6.789082 5.662701 7.993422 6.859487 4.235718 2.800260 2.177825 1.109309 2.181739 6.972510 4.670344 8.833158 8.002261 6.545593 8.070986 6.786481 7.141705 6.102583 4.820476 8.440026 8.832908 7.077790 7.778601 4.732351 4.422437 3.140115 2.555088 5.873823 2.537895 3.092960 1.773847 0.000000 7.179821 6.757424 7.851314 7.227184 9.239332 7.928953 8.706508 7.247581 9.668784 8.094645 5.303188 4.282156 2.846094 2.198196 1.106631 7.809440 6.722088 10.035847 9.377528 7.180442 8.902751 8.791730 9.198850 7.863653 6.268868 10.056812 10.593837 8.107091 9.145346 5.394260 5.230578 4.827443 4.454038 7.124441 2.613207 3.175269 3.108781 2.547231 0.000000 7.495184 7.383289 8.668781 7.765660 9.908960 8.987977 9.116384 8.049211 10.234937 9.101019 6.090362 4.778955 3.541245 2.204759 1.105672 8.665827 7.065347 10.811868 9.898450 8.380917 10.017741 9.008418 9.569107 8.578255 7.166541 10.749174 11.052662 9.261145 10.083302 6.202894 6.288526 4.955415 4.918149 7.465883 3.816914 3.822834 2.530348 2.530686 1.787405 0.000000 6.792010 6.710431 7.823438 7.429563 9.123174 8.215763 8.788964 7.787716 9.702180 8.620774 5.314719 4.287514 2.845138 2.198762 1.106697 7.615784 6.926698 9.941650 9.054523 7.531185 9.166435 8.681070 9.421720 8.513721 6.957107 10.258843 10.528936 8.827053 9.634445 5.131735 5.555595 4.492772 4.802022 6.552607 3.156975 2.622603 2.550513 3.108705 1.785689 1.787216 0.000000 C14H26O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,9,10,5,7,6,8,11,3,4,2,1/E:(5,6)(7,8,9,10)(12,13)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s6s8;s2;s11;s12;s13;s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1826758 0.2798545 0.2694891 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= 9386 LenP2D= 30900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.29D-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= 197 198 198 198 198 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -623.041095048472 -623.140215534476 -0.099120486005 -623.445721039920 -0.305505505444 -623.449703953604 -0.003982913684 -623.454146205964 -0.004442252360 -623.454334461131 -0.000188255167 -623.454353171723 -0.000018710592 -623.454645714592 -0.000292542868 -623.454646388920 -0.000000674328 -623.454646422553 -0.000000033633 -623.454646523504 -0.000000100951 -623.454646524026 -0.000000000523 -623.454646524132 -0.000000000106 -623.454646524178 -0.000000000045 -623.454646524 14 6.199811359075e+02 -3.651295139744e+03 1.306536999068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 402653184 MDV= 192312617 LenX= 192312617 LenY= 192271372 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391201. 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= 1.25D+02 1.65D+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= 9.41D+00 4.10D-01. 123 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 2.15D-02 1.28D-02. 122 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 4.30D-06 1.23D-04. 47 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 2.09D-10 8.82D-07. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 8.16D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 541 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.139 -1.047 136.445 0.574 0.302 134.913 230.707 0.519 234.818 2.322 1.418 229.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2736.900S 2018-04-15T22:17:10.000+02:00 -18.74498 -9.94184 -9.89284 -9.88727 -9.88658 -9.88638 -9.88473 -9.88473 -9.88429 -9.88332 -9.88044 -9.87777 -9.87703 -9.87693 -9.87291 -0.91290 -0.75711 -0.71788 -0.68703 -0.68290 -0.67950 -0.64197 -0.59848 -0.59399 -0.54656 -0.53028 -0.51624 -0.50758 -0.49960 -0.45262 -0.43190 -0.41707 -0.41449 -0.39662 -0.38842 -0.37230 -0.37021 -0.36303 -0.36050 -0.35417 -0.34792 -0.34084 -0.33250 -0.32233 -0.31090 -0.30269 -0.29784 -0.28964 -0.28400 -0.28263 -0.27937 -0.27577 -0.27306 -0.26808 -0.26610 -0.24312 -0.24226 -0.23052 -0.20346 0.04745 0.08199 0.08613 0.09253 0.09735 0.10023 0.10468 0.11420 0.12036 0.12391 0.13138 0.13173 0.13613 0.15069 0.15104 0.15862 0.16075 0.16564 0.17092 0.17374 0.17610 0.18244 0.18478 0.19095 0.19713 0.19897 0.20574 0.20928 0.21621 0.21695 0.21854 0.22341 0.22552 0.23070 0.23975 0.24185 0.24992 0.25476 0.25844 0.27096 0.27690 0.27963 0.28621 0.29096 0.30750 0.30942 0.31892 0.32101 0.32816 0.33127 0.33958 0.35023 0.35221 0.37753 0.37927 0.38645 0.39561 0.41793 0.42469 0.42576 0.44023 0.44543 0.45270 0.46197 0.47200 0.48974 0.49514 0.50049 0.50868 0.50946 0.51783 0.53222 0.54156 0.54832 0.57861 0.58034 0.60202 0.62310 0.62567 0.64507 0.69911 0.72966 0.77795 0.80696 0.81542 0.84983 0.86963 0.88869 0.90442 0.92787 0.94279 0.95323 0.97165 0.99099 0.99551 1.00840 1.01736 1.02585 1.03434 1.05936 1.07823 1.08283 1.08870 1.09486 1.09531 1.11597 1.14034 1.15473 1.16291 1.16700 1.17858 1.18567 1.18863 1.19736 1.21724 1.22752 1.24752 1.25481 1.27441 1.28474 1.32681 1.35223 1.39828 1.42478 1.52803 1.54928 1.59005 1.83806 22.45491 22.53541 22.59073 22.60402 22.60828 22.63064 22.65713 22.67730 22.68895 22.69180 22.69351 22.71325 22.72035 22.73836 41.60411 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.479525 0.363971 -0.136470 -0.166555 -0.416547 -0.460042 -0.435950 -0.447106 -0.431747 -0.432941 -0.547776 -0.374848 -0.350428 -0.359774 -0.697785 0.182781 0.229618 0.185773 0.205005 0.203110 0.197934 0.229327 0.184815 0.198632 0.202614 0.202432 0.199740 0.203174 0.210879 0.191122 0.219304 0.219822 0.194025 0.317306 0.183881 0.184642 0.197942 0.195451 0.209235 0.215776 0.209183 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 O C C C C C C C C C C C C C C -0.162219 0.363971 0.046311 0.063063 -0.025769 -0.058997 -0.021807 -0.045860 -0.029575 -0.018888 -0.137350 0.038999 0.018095 0.033618 -0.063591 0.00000 -1.06170290e-01 3.89048105e-01 -4.48440442e-01 1.71138768e+02 -1.04670573e+00 1.36444856e+02 5.73864800e-01 3.02429147e-01 1.34912597e+02 -5.6501 -0.0006 -0.0006 -0.0004 6.2726 18.4876 37.5071 53.5379 69.5430 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 37.1008 53.4100 69.5315 102.7974 131.3924 146.3625 153.9884 185.0050 213.9185 226.6173 261.1268 275.5950 291.3653 302.8487 330.9573 364.6512 390.4753 395.0903 433.5782 444.2816 460.0692 519.9791 561.0268 617.6711 666.3960 726.0098 728.7277 749.7705 780.1227 792.5733 821.4267 828.1195 835.8072 867.2060 890.9920 900.5200 905.9148 943.7772 946.4989 981.1017 989.6463 1005.9196 1024.7771 1048.8160 1054.2684 1077.2796 1086.4905 1091.8534 1101.0645 1104.7178 1114.0974 1127.5115 1132.4598 1137.8762 1162.3889 1195.4134 1204.2453 1223.1152 1237.1760 1248.0441 1259.5754 1262.2056 1284.2528 1287.2688 1290.7597 1298.2969 1303.8139 1311.5158 1321.5111 1333.4848 1342.2763 1348.3849 1350.1136 1352.3826 1354.3364 1357.5165 1362.9256 1387.9608 1389.6945 1452.6974 1455.1395 1461.7272 1464.3039 1470.1517 1470.7651 1476.2914 1477.1861 1481.3508 1483.2051 1489.4913 1503.4189 2927.8199 2935.5837 2948.1380 2965.4000 2967.2071 2970.3591 2972.7543 2973.3047 2976.6254 2979.9793 2988.5472 2994.3920 2995.0352 3005.4772 3012.6117 3016.7456 3021.0584 3022.7735 3025.0986 3042.6134 3046.1960 3055.7454 3066.4211 3067.3772 3069.6036 3536.0266 3.4329 1.6814 2.7826 2.7890 1.8941 2.5464 2.6624 2.7199 3.8463 1.1353 2.0768 2.1852 1.3161 2.8854 2.3685 3.1979 1.8292 2.6486 3.5270 3.0138 3.2166 2.1600 2.8126 4.4762 2.9244 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