Gaussian 09 GINC-KIMIK2131 CBGUSER 000065960 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.12809999999985 0 1 AuxInfo=1/0/N:17,12,13,10,11,16,8,9,18,14,15,7,6,4,1,2,3,5/CRV:9.3,10.3,11.3,14.1,15.1,17.1/rA:36O1OO1O1ONNCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s10;s11s12;s1s6s8;s2s3s9;s6;s6;s4s7s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s17;s2;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11392.inp" -scrdir="/scratch/" chk=000065960.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065960 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 14 15 34 15 18 7 36 14 16 17 18 35 9 10 14 19 11 15 20 12 21 22 13 23 24 13 25 26 27 28 18 29 30 31 32 33 1.2282 1.3555 0.9809 1.222 1.2286 1.4014 0.9722 1.3989 1.46 1.4567 1.3737 1.0137 1.5351 1.5303 1.5003 1.0963 1.5325 1.5043 1.0967 1.5256 1.0976 1.0966 1.5291 1.0969 1.0977 1.525 1.0972 1.0959 1.0952 1.0964 1.5125 1.0955 1.0949 1.0942 1.0876 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 14 14 16 5 5 18 9 9 9 10 10 14 8 8 8 11 11 15 8 8 8 12 12 21 9 9 9 13 13 23 10 10 10 13 13 25 11 11 11 12 12 27 1 1 6 2 2 3 6 6 6 18 18 29 6 6 6 31 31 32 4 4 7 2 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 34 36 16 17 17 18 35 35 10 14 19 14 19 19 11 15 20 15 20 20 12 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 6 8 8 3 9 9 18 29 30 29 30 30 31 32 33 32 33 33 7 16 16 111.9204 100.3115 122.2124 122.2127 115.575 115.757 117.5026 126.5901 113.0232 111.1253 108.5544 110.2509 104.1346 109.4704 111.6347 112.9066 109.4053 109.2169 106.8154 106.5592 111.419 109.7992 111.5965 109.1698 108.8145 105.8662 112.9254 110.5268 108.7584 109.1104 108.6327 106.6772 111.7459 109.4252 109.6886 109.392 109.6632 106.7986 111.9466 110.5882 109.0691 109.7703 109.1702 106.1147 124.7828 117.8756 117.3415 124.2709 110.6755 125.0535 109.4952 109.1012 110.0314 108.2069 110.9559 109.0069 107.9853 114.1217 109.5606 109.1723 108.8048 107.0955 125.0412 123.2513 111.6567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 36 36 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 5 5 35 35 10 10 10 14 14 14 19 19 19 9 9 9 14 14 14 19 19 19 9 9 10 10 19 19 8 8 8 15 15 15 20 20 20 8 8 11 11 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 6 6 29 29 30 30 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 7 7 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 3 9 18 35 1 8 1 8 18 29 30 18 29 30 31 32 33 31 32 33 4 16 4 16 11 15 20 11 15 20 11 15 20 12 21 22 12 21 22 12 21 22 1 6 1 6 1 6 13 23 24 13 23 24 13 23 24 2 3 2 3 2 3 13 25 26 13 25 26 13 25 26 12 27 28 12 27 28 12 27 28 11 27 28 11 27 28 11 27 28 4 7 4 7 4 7 -0.0242 179.8563 -142.421 33.4189 -0.0049 179.9333 179.996 -0.0658 90.0022 -28.2507 -147.7959 -89.9987 151.7485 32.2033 91.7016 -29.8779 -149.9386 -88.2976 150.123 30.0623 0.0059 -177.4651 -175.3975 7.1315 51.0431 -72.4614 169.0562 175.6106 52.1062 -66.3762 -63.9507 172.5448 54.0624 -53.3565 -174.4285 68.5055 -178.3991 60.529 -56.5371 64.2601 -56.8118 -173.8779 -92.782 87.2754 33.3364 -146.6061 147.3223 -32.6202 -50.5419 -173.0842 70.1218 75.0276 -47.5147 -164.3087 -170.097 67.3607 -49.4333 -118.5973 61.282 116.5716 -63.5491 1.5312 -178.5895 54.7114 -66.6014 176.5478 176.1502 54.8375 -62.0134 -68.748 169.9392 53.0883 52.7083 -70.0379 173.6307 176.0385 53.2923 -63.0391 -68.027 169.2268 52.8953 -54.5504 68.6591 -175.4142 66.7816 -170.0089 -54.0822 -176.4014 -53.1919 62.7348 0.0016 177.5257 118.8098 -63.6661 -121.6457 55.8784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9430 LenP2D= 30754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.46D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00499 0.00561 0.00575 0.00669 0.00710 0.01002 0.01156 0.01300 0.01623 0.02076 0.02168 0.02513 0.02960 0.03061 0.03695 0.03811 0.03945 0.04220 0.04374 0.04692 0.04848 0.04917 0.05015 0.05313 0.05480 0.05588 0.05830 0.06148 0.06364 0.06745 0.07288 0.07319 0.07520 0.07710 0.08035 0.08103 0.08151 0.08498 0.08615 0.08834 0.09698 0.10222 0.12021 0.13108 0.13950 0.14417 0.14910 0.15846 0.16010 0.16149 0.16294 0.17433 0.19570 0.20732 0.21147 0.23050 0.24313 0.24785 0.25229 0.25458 0.26619 0.27726 0.27970 0.28097 0.29364 0.29546 0.29962 0.30146 0.32003 0.32950 0.33926 0.33936 0.33997 0.34007 0.34035 0.34071 0.34077 0.34122 0.34131 0.34188 0.34199 0.34240 0.34301 0.34550 0.34650 0.35619 0.36969 0.38141 0.41945 0.42117 0.45544 0.46746 0.48453 0.50486 0.51850 0.53875 0.66227 0.84711 0.87874 0.93140 1.29718 RFO step: Lambda=-8.63965680D-07. 1 2 3 0.00118144 0.00000116 0.00000000 0.00000112 0.00000089 0.00000089 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.42846 2.64146 1.89792 2.36162 2.41593 2.74692 1.91241 2.62170 2.81403 2.78784 2.59740 1.96190 2.99685 2.92872 2.90509 2.09651 2.93391 2.89150 2.08874 2.91798 2.09059 2.08664 2.92000 2.09080 2.09767 2.91820 2.09963 2.09078 2.08812 2.09171 2.90229 2.08291 2.08048 2.08741 2.07675 2.09039 1.99426 1.76504 2.03914 2.19508 2.02273 2.02036 1.98951 2.11987 1.95118 1.93486 1.84824 1.91845 1.88624 1.92313 1.93455 1.92695 1.88437 1.97396 1.89967 1.83970 1.94652 1.90000 1.90305 1.92995 1.92350 1.85846 1.98885 1.90316 1.87710 1.92491 1.90192 1.86320 1.93697 1.91765 1.90900 1.91473 1.92144 1.86262 1.93464 1.90709 1.90672 1.91211 1.92596 1.87632 2.08572 2.09348 2.10375 2.14877 1.90386 2.23052 1.91273 1.89926 1.90038 1.93846 1.89211 1.92057 1.91367 1.93388 1.92864 1.88807 1.89630 1.90242 2.10687 2.18311 1.99210 -0.19580 2.93669 0.33100 2.91588 0.07240 -3.04616 2.95880 -0.15975 1.35027 -0.77249 -2.86598 -1.56163 2.59879 0.50530 2.42840 0.34554 -1.76499 -0.96627 -3.04913 1.12353 -0.25367 2.83982 -2.79369 0.29980 0.88002 -1.32126 2.95919 3.02723 0.82595 -1.17679 -1.17021 2.91170 0.90896 -0.95790 -3.09208 1.17023 -3.11440 1.03461 -0.98627 1.06936 -1.06482 -3.08569 -1.71132 1.40713 0.45468 -2.71005 2.53162 -0.63311 -0.88255 -3.04140 1.22762 1.29229 -0.86655 -2.88072 -2.95249 1.17186 -0.84232 -1.56723 1.56472 2.53699 -0.61425 0.46353 -2.68771 1.01275 -1.10796 3.13608 3.12960 1.00889 -1.03025 -1.10353 3.05895 1.01981 0.94300 -1.16593 3.06896 3.09004 0.98111 -1.06719 -1.15327 3.02099 0.97269 -0.98815 1.11781 -3.10280 1.13426 -3.04297 -0.98039 -3.10419 -0.99823 1.06435 1.66695 -1.42410 -2.51719 0.67495 -0.40511 2.78703 -0.00008 -0.00004 -0.00004 0.00004 -0.00023 0.00012 -0.00011 -0.00008 0.00007 -0.00005 0.00012 -0.00001 -0.00010 0.00000 0.00004 0.00000 -0.00001 -0.00013 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00022 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00006 0.00003 -0.00003 0.00000 0.00016 -0.00011 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00011 -0.00006 0.00012 -0.00022 0.00010 0.00028 -0.00007 -0.00008 -0.00009 -0.00006 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00007 0.00008 -0.00003 -0.00008 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00008 0.00005 0.00006 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00004 0.00006 -0.00007 0.00002 0.00004 -0.00002 -0.00007 0.00013 -0.00012 0.00000 0.00004 0.00008 0.00006 0.00016 -0.00006 0.00009 0.00002 -0.00014 -0.00009 -0.00003 0.00004 -0.00003 -0.00001 -0.00006 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00015 -0.00011 -0.00016 -0.00010 0.00008 0.00024 0.00019 -0.00011 0.00001 0.00010 -0.00004 -0.00008 0.00004 -0.00003 0.00009 -0.00019 0.00004 -0.00003 0.00005 0.00005 0.00001 -0.00002 -0.00004 0.00003 -0.00004 0.00005 -0.00010 0.00003 0.00001 -0.00003 0.00011 -0.00001 0.00003 0.00006 -0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00005 -0.00004 0.00000 -0.00005 0.00006 -0.00012 -0.00001 0.00014 0.00017 -0.00022 0.00005 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0.00071 -0.00041 -0.00053 -0.00042 -0.00039 -0.00050 -0.00039 -0.00049 -0.00061 -0.00050 0.00020 0.00005 0.00027 0.00014 0.00000 0.00021 0.00032 0.00017 0.00039 -0.00096 -0.00019 -0.00092 -0.00016 -0.00099 -0.00023 0.00029 0.00030 0.00023 0.00056 0.00057 0.00051 0.00010 0.00011 0.00005 0.00273 0.00247 0.00242 0.00216 0.00284 0.00258 0.00015 0.00019 0.00026 0.00025 0.00028 0.00035 0.00018 0.00021 0.00028 -0.00005 -0.00009 0.00006 -0.00012 -0.00016 -0.00001 0.00004 0.00000 0.00015 -0.00024 -0.00024 -0.00020 -0.00033 -0.00033 -0.00029 -0.00035 -0.00035 -0.00031 -0.00081 -0.00015 -0.00093 -0.00027 -0.00116 -0.00049 -0.00010 0.00007 -0.00005 -0.00004 -0.00023 0.00022 -0.00015 -0.00009 0.00000 -0.00005 0.00025 -0.00009 -0.00015 0.00003 0.00011 0.00001 -0.00001 -0.00022 0.00003 -0.00006 -0.00003 0.00000 -0.00007 -0.00002 -0.00001 -0.00007 0.00000 -0.00001 0.00004 -0.00004 0.00028 -0.00005 0.00001 -0.00003 0.00001 0.00004 -0.00009 -0.00023 -0.00018 -0.00019 0.00019 0.00037 -0.00042 0.00006 0.00001 0.00015 0.00005 -0.00009 0.00007 -0.00019 0.00030 -0.00004 0.00018 -0.00015 -0.00013 -0.00018 0.00008 -0.00003 -0.00013 0.00012 0.00004 -0.00009 -0.00013 -0.00004 -0.00004 0.00001 0.00011 0.00010 -0.00003 0.00000 0.00004 0.00001 0.00002 -0.00004 -0.00007 0.00004 -0.00013 0.00006 0.00012 -0.00002 -0.00021 0.00045 -0.00022 0.00019 -0.00041 0.00022 0.00051 -0.00022 0.00015 -0.00044 0.00003 -0.00001 -0.00009 0.00001 0.00027 -0.00001 -0.00006 -0.00012 0.00015 -0.00013 -0.00005 -0.00057 -0.00115 -0.00113 -0.00108 0.00083 -0.00036 -0.00002 -0.00121 -0.00017 0.00019 0.00025 0.00064 0.00101 0.00107 0.00228 0.00235 0.00231 0.00139 0.00146 0.00142 0.00156 0.00077 0.00166 0.00087 -0.00052 -0.00052 -0.00039 -0.00052 -0.00052 -0.00039 -0.00064 -0.00063 -0.00050 0.00047 0.00029 0.00048 0.00034 0.00016 0.00035 0.00058 0.00040 0.00059 -0.00122 -0.00003 -0.00116 0.00003 -0.00125 -0.00006 0.00021 0.00031 0.00023 0.00027 0.00037 0.00030 -0.00012 -0.00002 -0.00009 0.00242 0.00180 0.00216 0.00155 0.00251 0.00190 0.00006 0.00006 0.00009 0.00015 0.00016 0.00018 0.00014 0.00015 0.00017 0.00015 0.00008 0.00016 0.00001 -0.00005 0.00003 0.00021 0.00014 0.00022 -0.00038 -0.00033 -0.00025 -0.00039 -0.00035 -0.00026 -0.00043 -0.00038 -0.00029 -0.00084 -0.00002 -0.00107 -0.00025 -0.00133 -0.00051 2.42836 2.64153 1.89787 2.36158 2.41569 2.74713 1.91225 2.62161 2.81403 2.78779 2.59764 1.96181 2.99671 2.92875 2.90520 2.09652 2.93390 2.89128 2.08877 2.91792 2.09056 2.08664 2.91993 2.09077 2.09767 2.91813 2.09963 2.09077 2.08816 2.09167 2.90256 2.08286 2.08049 2.08738 2.07676 2.09043 1.99417 1.76480 2.03896 2.19489 2.02292 2.02074 1.98909 2.11993 1.95119 1.93501 1.84828 1.91836 1.88631 1.92294 1.93485 1.92691 1.88456 1.97381 1.89954 1.83953 1.94660 1.89997 1.90291 1.93007 1.92354 1.85837 1.98872 1.90312 1.87706 1.92492 1.90202 1.86330 1.93694 1.91764 1.90904 1.91474 1.92146 1.86258 1.93457 1.90713 1.90658 1.91217 1.92607 1.87630 2.08551 2.09393 2.10354 2.14895 1.90345 2.23073 1.91323 1.89904 1.90053 1.93802 1.89215 1.92056 1.91358 1.93389 1.92890 1.88806 1.89624 1.90230 2.10702 2.18298 1.99204 -0.19638 2.93554 0.32987 2.91480 0.07324 -3.04651 2.95879 -0.16096 1.35010 -0.77230 -2.86573 -1.56099 2.59980 0.50637 2.43069 0.34789 -1.76268 -0.96487 -3.04767 1.12495 -0.25211 2.84059 -2.79203 0.30066 0.87950 -1.32177 2.95880 3.02671 0.82543 -1.17717 -1.17085 2.91107 0.90846 -0.95743 -3.09179 1.17072 -3.11406 1.03477 -0.98591 1.06993 -1.06442 -3.08510 -1.71254 1.40710 0.45352 -2.71002 2.53038 -0.63317 -0.88235 -3.04109 1.22785 1.29257 -0.86617 -2.88042 -2.95261 1.17184 -0.84241 -1.56481 1.56653 2.53915 -0.61270 0.46604 -2.68581 1.01280 -1.10789 3.13617 3.12975 1.00905 -1.03007 -1.10339 3.05910 1.01998 0.94315 -1.16584 3.06912 3.09005 0.98106 -1.06716 -1.15306 3.02113 0.97291 -0.98853 1.11747 -3.10305 1.13387 -3.04331 -0.98065 -3.10461 -0.99861 1.06406 1.66611 -1.42412 -2.51825 0.67470 -0.40644 2.78651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000051 0.006761 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058465e-06 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 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 14 15 34 15 18 7 36 14 16 17 18 35 9 10 14 19 11 15 20 12 21 22 13 23 24 13 25 26 27 28 18 29 30 31 32 33 1.2851 1.3978 1.0043 1.2497 1.2785 1.4536 1.012 1.3873 1.4891 1.4753 1.3745 1.0382 1.5859 1.5498 1.5373 1.1094 1.5526 1.5301 1.1053 1.5441 1.1063 1.1042 1.5452 1.1064 1.11 1.5442 1.1111 1.1064 1.105 1.1069 1.5358 1.1022 1.1009 1.1046 1.099 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 15 7 14 14 16 5 5 18 9 9 9 10 10 14 8 8 8 11 11 15 8 8 8 12 12 21 9 9 9 13 13 23 10 10 10 13 13 25 11 11 11 12 12 27 1 1 6 2 2 3 6 6 6 18 18 29 6 6 6 31 31 32 4 4 7 2 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 34 36 16 17 17 18 35 35 10 14 19 14 19 19 11 15 20 15 20 20 12 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 6 8 8 3 9 9 18 29 30 29 30 30 31 32 33 32 33 33 7 16 16 114.2628 101.1293 116.8342 125.7688 115.894 115.7583 113.9903 121.4594 111.7942 110.8594 105.8961 109.9191 108.0736 110.1871 110.8414 110.4063 107.9667 113.0996 108.8432 105.4072 111.5275 108.8621 109.0365 110.5781 110.2083 106.4819 113.9528 109.0429 107.5498 110.289 108.9718 106.7537 110.98 109.873 109.3775 109.7059 110.0903 106.7201 110.8464 109.268 109.2468 109.5556 110.3491 107.5054 119.5029 119.9477 120.5363 123.1152 109.0832 127.7992 109.5913 108.8196 108.8838 111.0654 108.41 110.0404 109.6454 110.8029 110.5028 108.1784 108.6503 109.0005 120.7147 125.0829 114.1388 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-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 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 34 34 36 36 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 5 5 35 35 10 10 10 14 14 14 19 19 19 9 9 9 14 14 14 19 19 19 9 9 10 10 19 19 8 8 8 15 15 15 20 20 20 8 8 11 11 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 6 6 29 29 30 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 15 15 7 7 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 3 9 18 35 1 8 1 8 18 29 30 18 29 30 31 32 33 31 32 33 4 16 4 16 11 15 20 11 15 20 11 15 20 12 21 22 12 21 22 12 21 22 1 6 1 6 1 6 13 23 24 13 23 24 13 23 24 2 3 2 3 2 3 13 25 26 13 25 26 13 25 26 12 27 28 12 27 28 12 27 28 11 27 28 11 27 28 11 27 28 4 7 4 7 4 -11.2187 168.2602 18.965 167.0679 4.1483 -174.5318 169.527 -9.1531 77.3649 -44.2607 -164.2083 -89.4749 148.8995 28.9518 139.1373 19.7978 -101.1265 -55.3629 -174.7024 64.3733 -14.534 162.7097 -160.0667 17.1771 50.4215 -75.7024 169.5491 173.4475 47.3237 -67.4248 -67.048 166.8281 52.0796 -54.8837 -177.1631 67.0493 -178.442 59.2786 -56.5089 61.2697 -61.0097 -176.7973 -98.0514 80.6228 26.0513 -155.2744 145.0514 -36.2743 -50.5666 -174.2591 70.3372 74.043 -49.6495 -165.0531 -169.1651 67.1424 -48.2613 -89.7955 89.6521 145.3586 -35.1938 26.558 -153.9944 58.0261 -63.4812 179.6843 179.3127 57.8053 -59.0291 -63.2276 175.265 58.4306 54.0301 -66.8026 175.8386 177.0461 56.2133 -61.1454 -66.0773 173.0899 55.7312 -56.6168 64.0456 -177.7773 64.9885 -174.3491 -56.172 -177.8568 -57.1944 60.9827 95.5092 -81.595 -144.2243 38.6715 -23.211 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12809999999985 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7.693119 3.791084 5.023917 2.517893 2.507376 4.349997 3.832169 1.779305 0.000000 4.785887 4.397398 2.535799 7.772793 6.665696 5.778103 6.499507 3.420608 2.896130 2.816872 2.176117 2.178992 1.104988 4.591440 2.999736 6.929899 6.211856 7.015284 4.060556 3.912745 3.824211 2.641430 2.494211 3.085474 3.095875 2.500931 0.000000 5.956688 5.568668 4.113497 8.807979 8.102622 6.492663 7.834237 4.008708 3.537848 3.508046 2.177248 2.190584 1.106883 5.465539 4.240065 7.833658 6.604379 8.118759 4.190272 4.332195 4.356850 3.835197 2.526544 2.473017 2.503995 2.538296 1.783813 0.000000 2.439560 4.493155 5.813336 3.318185 4.060529 2.119278 2.614802 4.132625 5.062741 4.892437 6.522335 6.382830 7.010507 2.622332 5.040899 1.102226 3.378730 2.188737 4.502835 5.054132 4.701352 4.895413 7.233317 6.827635 6.666445 7.027849 7.088555 8.074552 0.000000 3.753987 4.728817 6.538073 2.651892 4.542332 2.119141 3.332105 4.653774 5.326723 5.806990 6.788573 7.138498 7.607324 3.347942 5.521455 1.100945 2.574027 2.153794 4.733341 4.937454 5.737639 6.022250 7.409426 6.898051 7.235228 7.960501 7.842439 8.608632 1.805177 0.000000 4.396114 4.824059 6.484282 4.038956 5.875827 2.119501 4.855238 3.923712 4.498683 5.295464 5.665039 6.258058 6.670611 3.344134 5.299536 2.743595 1.104611 3.758782 3.490325 3.877198 5.320797 5.889471 6.326575 5.422160 6.043664 7.223803 7.205792 7.499632 3.535999 2.373566 0.000000 3.977279 3.959768 5.241953 4.634142 5.809700 2.129725 4.971501 2.595687 2.954071 4.053943 3.938550 4.759806 5.009396 2.703695 4.063880 3.452575 1.098969 4.223915 2.037594 2.347861 4.332964 4.753568 4.628523 3.638222 4.530550 5.802918 5.631092 5.779142 4.186413 3.617895 1.784751 0.000000 4.193327 3.408906 5.355003 3.098266 4.743961 2.131481 4.088848 3.634056 3.579156 5.165778 4.847176 6.062834 6.073099 3.152635 4.118911 2.825370 1.106187 3.089480 3.535208 2.734025 5.541096 5.568602 5.257049 4.799843 6.055679 7.098681 6.463510 6.925520 3.859902 2.842353 1.795919 1.795263 0.000000 3.507084 1.004337 2.504022 3.552988 2.060903 3.919058 2.590915 4.011416 3.295699 4.819813 4.530304 5.751407 5.275292 3.547488 2.028865 4.165538 4.536303 3.212721 4.902877 3.361811 5.585715 4.363779 4.526760 5.344796 6.445293 6.487557 4.895187 6.252201 4.651841 5.038257 5.530437 4.858264 4.134752 0.000000 1.867051 2.940018 3.947127 3.228574 2.101898 3.004741 1.038191 3.907229 4.267461 4.459484 5.708383 5.875539 6.096317 2.644890 3.516487 2.617400 4.297092 2.111043 4.778006 4.511806 4.714158 3.968983 6.173929 6.383494 6.523146 6.448911 5.813495 7.199828 2.502719 3.665068 4.993271 4.896274 4.384801 2.676629 0.000000 4.472366 3.160930 4.979548 2.072058 1.012002 4.431600 1.924842 5.734205 5.411293 6.686225 6.829817 7.881265 7.650285 4.680584 4.442023 3.807621 5.074554 2.288918 6.471478 5.188419 7.176906 6.271457 6.903436 7.479295 8.475896 8.619591 7.340928 8.669964 4.296743 4.384763 5.731892 5.843097 4.518527 2.535441 2.830341 0.000000 0.7363330 0.3012050 0.2647469 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9628 LenP2D= 31712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.51D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -913.899414302277 -913.410155991611 0.489258310666 -914.212012471075 -0.801856479464 -914.312703568572 -0.100691097497 -914.374364911149 -0.061661342577 -914.398004187398 -0.023639276249 -914.401524880008 -0.003520692610 -914.401717360456 -0.000192480447 -914.401740364759 -0.000023004303 -914.401745341037 -0.000004976278 -914.401658574195 0.000086766842 -914.401658111906 0.000000462289 -914.401658959930 -0.000000848024 -914.401659072126 -0.000000112196 -914.401659110944 -0.000000038817 -914.401659111677 -0.000000000733 -914.401659111921 -0.000000000244 -914.401659111929 -0.000000000009 -914.401659111918 0.000000000012 -914.401659112 19 9.115223420971e+02 -5.061131609169e+03 1.775611078206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68510472e+00 1.67434205e+00 5.37285502e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025681767 -0.011905643 -0.056906759 -0.016835827 -0.012634439 0.018501003 0.021525572 -0.015964784 -0.040653036 0.013651086 -0.034003444 0.016182328 -0.017451570 -0.013897288 0.012273149 0.005262411 0.001111410 -0.005967050 0.017845438 0.009874093 0.000001314 0.012534992 0.012367183 0.003743616 -0.002516549 -0.004174653 0.015243675 0.005760747 -0.001304999 -0.011651555 0.010052542 0.000871230 -0.000663502 0.001237869 0.001792201 0.000506211 0.007798057 -0.001793191 0.000491545 -0.005372178 0.011781192 0.039177652 -0.004260859 0.024301620 0.017734723 0.018112843 0.004191581 -0.008775587 -0.006609459 0.006062456 0.002692654 -0.014509385 0.021170509 -0.007092333 0.001245707 0.001509850 0.010331548 -0.005680159 -0.000761750 0.002427916 -0.003515118 0.005928602 -0.001374092 -0.004233077 -0.004322556 -0.001428411 -0.000914226 -0.006022673 0.003551225 -0.000714817 0.004785512 0.005963918 0.001867819 0.006545321 0.006733523 0.004400956 0.002065209 -0.004850879 -0.002299453 -0.004439562 -0.004880245 0.006959344 -0.000521839 0.004089079 0.002698100 0.003724705 -0.007252884 -0.001879134 0.006139620 0.002568462 0.002119314 0.010100043 0.007855820 0.004188573 -0.004782000 0.001213226 -0.003918552 -0.001920027 0.003537346 -0.003344395 -0.008635350 -0.008487127 -0.001272539 0.010071224 0.000912064 -0.016252308 -0.017309361 -0.015748535 0.056906759 0.012447119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.460769509183 -914.460907420177 -0.000137910995 -914.460906467750 0.000000952427 -914.461059200110 -0.000152732359 -914.461058895561 0.000000304549 -914.461059457169 -0.000000561608 -914.461059853615 -0.000000396446 -914.461059868991 -0.000000015376 -914.461059873111 -0.000000004120 -914.461059873215 -0.000000000104 -914.461059873226 -0.000000000010 -914.461059873250 -0.000000000025 -914.461059873 12 9.102312099082e+02 -5.133014623200e+03 1.811404027418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13246 0.85925 0.95961 0.89252 1.29089 1.06229 1.03985 0.43870 0.41096 0.24491 1.13232 0.85942 0.94603 0.90136 1.03377 1.21617 1.20612 0.24974 0.45142 0.45497 1.13254 0.85913 0.97766 0.85007 1.24108 1.09358 1.04074 0.40746 0.32796 0.28433 1.13254 0.85919 0.97184 0.86786 1.04558 1.22528 1.09942 0.34253 0.41827 0.34549 1.13253 0.85924 0.96442 0.93323 1.24716 0.88993 1.23606 0.43736 0.27621 0.43206 1.15924 0.83097 0.82261 0.71957 0.94489 1.15793 0.95871 0.07920 0.40931 0.04017 1.15942 0.83084 0.85444 0.73720 1.12881 0.79681 1.08341 0.37533 0.08986 0.23422 1.17433 0.81399 0.72153 0.63883 0.85640 0.85972 0.90212 0.04927 0.10105 0.10146 1.17431 0.81399 0.72086 0.64379 0.90274 0.82982 0.89343 0.05633 0.02868 0.10578 1.17427 0.81418 0.72105 0.64583 0.85281 0.93541 0.87732 0.04879 0.23169 0.13228 1.17430 0.81420 0.72147 0.65865 0.83918 0.92501 0.89183 0.05277 0.20522 0.15930 1.17429 0.81425 0.72196 0.62947 0.87202 0.87568 0.90890 0.11632 0.10949 0.17311 1.17427 0.81428 0.72154 0.63310 0.89496 0.88526 0.88401 0.15364 0.12019 0.12817 1.17457 0.81390 0.78719 0.29437 0.89971 0.73370 0.83187 0.03951 0.14988 -0.01169 1.17470 0.81385 0.80839 0.26039 0.79133 0.82316 0.80104 0.09175 0.15436 0.13550 1.17427 0.81417 0.73225 0.68912 0.78634 0.89624 0.97418 0.06595 0.13197 0.23749 1.17424 0.81437 0.73425 0.71737 0.96827 0.96443 0.76115 0.20623 0.21798 0.08199 1.17452 0.81410 0.79286 0.22232 0.79725 0.89275 0.79874 0.13096 0.06733 0.03493 0.51358 0.26413 0.51590 0.22998 0.51384 0.27762 0.50945 0.23399 0.51271 0.26728 0.51363 0.28846 0.51406 0.30345 0.51441 0.27611 0.51020 0.23704 0.51502 0.28733 0.50537 0.21026 0.50930 0.25406 0.51117 0.25450 0.51426 0.24719 0.50706 0.22099 0.45422 0.14484 0.46004 0.16107 0.46004 0.15661 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 O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.331441 -0.451326 -0.214548 -0.307997 -0.408195 -0.122594 -0.290348 -0.218705 -0.169726 -0.433619 -0.441920 -0.395491 -0.409432 0.287006 0.145533 -0.501976 -0.640288 0.274244 0.222287 0.254116 0.208541 0.256553 0.220019 0.197907 0.182484 0.209483 0.252755 0.197659 0.284379 0.236637 0.234333 0.238550 0.271947 0.400933 0.378890 0.383352 0.00000 6.51012776e-01 1.56357065e+00 1.32347218e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6547 3.9742 3.3639 5.4634 -112.0949 -104.6176 -109.9743 -0.6517 5.2325 1.0255 -3.1993 4.2780 -1.0787 -0.6517 5.2325 1.0255 62.2957 -18.5305 8.1772 -26.0496 2.9691 -15.6719 15.2873 1.1450 18.5991 -5.5609 -3998.9723 -1195.5429 -728.2335 25.2543 78.1168 54.4950 -79.7065 -7.9351 -46.7936 -773.3439 -799.0716 -326.4446 -40.7785 -11.3609 -7.6480 0 -914.4610599 4.857E-9 6.15E-5 -2.378616,3.1805966,-0.8019806,-0.484502,3.8902028,0.7624537 C01 [X(C11H18N2O5)] 0.6510128 1.5635707 1.3234722 @ -0.000032082 0.000076313 0.000073960 0.000042757 0.000038548 0.000035483 0.000017320 -0.000011473 -0.000037955 0.000176428 0.000101665 -0.000135462 -0.000093592 -0.000156133 -0.000046444 0.000102330 0.000056789 0.000009809 -0.000034622 0.000096734 0.000008178 -0.000008273 -0.000073615 0.000117602 -0.000062984 0.000124316 -0.000099446 0.000049339 0.000019003 -0.000001641 0.000054767 -0.000046700 0.000019892 -0.000024854 -0.000027512 0.000014487 -0.000012261 0.000027650 -0.000017847 -0.000020786 -0.000051267 -0.000110613 0.000060072 -0.000045666 0.000062184 0.000048452 0.000092253 0.000053064 -0.000000955 -0.000002130 -0.000095980 -0.000293690 -0.000157314 0.000106385 -0.000015826 0.000012318 -0.000002529 0.000000466 -0.000041840 0.000022733 -0.000009003 -0.000015381 0.000004241 -0.000014676 0.000004719 0.000006622 -0.000013062 -0.000006217 -0.000013083 -0.000026279 -0.000002536 0.000001021 0.000001158 -0.000001626 0.000006570 0.000006317 0.000004175 0.000012319 -0.000003141 -0.000014586 -0.000008845 -0.000020839 -0.000014974 0.000015145 0.000006921 -0.000027264 0.000016800 0.000002476 0.000025815 -0.000000194 -0.000004511 0.000001801 0.000009118 -0.000001674 -0.000012361 0.000020093 0.000010338 -0.000011246 0.000020030 -0.000009248 0.000077010 -0.000012095 0.000041545 -0.000082567 0.000031538 0.000081671 0.000043298 -0.000085142 240.12809999999985 AuxInfo=1/0/N:17,12,13,10,11,16,8,9,18,14,15,7,6,4,1,2,3,5/CRV:9.3,10.3,11.3,14.1,15.1,17.1/rA:36O1OO1O1ONNCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s10;s11s12;s1s6s8;s2s3s9;s6;s6;s4s7s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s17;s2;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000065960 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.12809999999985 0 1 AuxInfo=1/0/N:17,12,13,10,11,16,8,9,18,14,15,7,6,4,1,2,3,5/CRV:9.3,10.3,11.3,14.1,15.1,17.1/rA:36O1OO1O1ONNCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s10;s11s12;s1s6s8;s2s3s9;s6;s6;s4s7s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s17;s2;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14261.inp" -scrdir="/scratch/" chk=000065960-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065960 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000106 0.050572 0.008939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.880735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.9183475130 216 504 216 69 69 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 36 36 36 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 0 240.12809999999985 AuxInfo=1/0/N:17,12,13,10,11,16,8,9,18,14,15,7,6,4,1,2,3,5/CRV:9.3,10.3,11.3,14.1,15.1,17.1/rA:36O1OO1O1ONNCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s10;s11s12;s1s6s8;s2s3s9;s6;s6;s4s7s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s17;s2;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.266808 0.000000 3.712515 2.329018 0.000000 4.346226 3.614345 5.799111 0.000000 3.815293 2.820569 4.291294 2.684663 0.000000 2.309148 3.331228 4.775791 3.319197 4.267292 0.000000 2.721165 2.945741 4.450841 2.306227 1.453606 3.126115 0.000000 2.446879 3.223684 3.359075 5.337849 5.262227 2.540728 4.478917 0.000000 3.380113 2.386130 2.499402 5.293371 5.015589 3.305377 4.650287 1.585866 0.000000 2.788324 4.215511 3.484277 6.563752 6.031737 3.793154 5.267266 1.549812 2.596520 0.000000 4.685118 3.691738 3.024853 6.800887 6.410377 4.732843 6.152869 2.584065 1.552560 2.979821 0.000000 4.302800 5.074945 3.934622 7.809108 7.248396 5.057834 6.641191 2.557840 3.019332 1.544130 2.543740 0.000000 4.863551 4.598668 3.202054 7.794518 7.060746 5.493622 6.745225 3.010331 2.597305 2.544904 1.545195 1.544244 0.000000 1.285085 2.970649 3.760837 4.153871 4.228591 1.387344 3.182100 1.537309 2.571866 2.527580 3.939951 3.908132 4.411491 0.000000 3.204146 1.397800 1.249714 4.885545 3.915161 3.727518 3.883882 2.558982 1.530116 3.220249 2.572107 3.850448 3.257558 2.905003 0.000000 2.702054 3.898502 5.556086 2.500051 3.757840 1.489119 2.444280 3.884693 4.572540 4.949271 6.075884 6.343815 6.790618 2.450991 4.618088 0.000000 3.691289 3.770872 5.405231 3.660600 5.132575 1.475260 4.218457 3.040047 3.442665 4.511079 4.686425 5.467899 5.737674 2.548287 4.206626 2.512491 0.000000 3.142649 3.239194 5.160692 1.278453 2.395559 2.471830 1.374483 4.471955 4.700702 5.553625 6.251803 6.904178 7.058228 3.124296 4.304755 1.535824 3.291419 0.000000 3.284373 4.029392 4.349381 5.766349 6.115373 2.719698 5.253433 1.109425 2.170155 2.167853 2.828467 2.788155 3.376523 2.184321 3.470888 4.180720 2.778308 4.994467 0.000000 3.859883 2.358855 3.272408 4.802326 4.999106 3.100392 4.663790 2.195015 1.105314 3.523244 2.177308 3.960073 3.525028 2.851528 2.112257 4.353666 2.818943 4.433555 2.416813 0.000000 2.879235 5.025148 4.481742 6.887035 6.522981 3.903580 5.565357 2.175868 3.546110 1.106295 3.989916 2.192961 3.509666 2.747692 4.190987 4.945832 4.721146 5.787586 2.491587 4.343157 0.000000 2.522655 3.961283 2.885017 6.469072 5.502062 4.108123 4.864779 2.176588 2.881484 1.104203 3.379753 2.186676 2.819487 2.727006 2.941950 5.043981 5.038980 5.416754 3.079201 3.895952 1.770962 0.000000 5.423932 3.763465 3.037675 7.058285 6.536930 5.444025 6.517713 3.537566 2.180709 3.976366 1.106402 3.506185 2.190292 4.736817 2.736440 6.703712 5.310697 6.659424 3.839167 2.548238 5.029708 4.193132 0.000000 5.234767 4.421274 4.099373 7.171288 7.151658 4.888365 6.778025 2.875935 2.163786 3.410556 1.110042 2.825963 2.176022 4.296990 3.488197 6.325248 4.565047 6.676730 2.672020 2.403550 4.247883 4.077456 1.778865 0.000000 4.861511 5.664519 4.835859 8.155463 7.929334 5.195869 7.226180 2.833342 3.408943 2.187522 2.827889 1.111078 2.185468 4.246502 4.546707 6.572614 5.376807 7.298108 2.607009 4.136910 2.520023 3.103023 3.841635 2.656897 0.000000 4.863848 5.916106 4.486905 8.670330 7.905032 5.930583 7.303191 3.511022 4.032306 2.177641 3.505039 1.106396 2.186910 4.700634 4.647624 7.125008 6.468311 7.693119 3.791085 5.023917 2.517893 2.507377 4.349997 3.832169 1.779306 0.000000 4.785887 4.397399 2.535800 7.772793 6.665697 5.778103 6.499507 3.420609 2.896131 2.816873 2.176117 2.178991 1.104988 4.591440 2.999736 6.929900 6.211856 7.015284 4.060556 3.912746 3.824211 2.641430 2.494211 3.085475 3.095876 2.500931 0.000000 5.956688 5.568667 4.113497 8.807978 8.102622 6.492663 7.834236 4.008708 3.537848 3.508046 2.177248 2.190584 1.106883 5.465539 4.240065 7.833657 6.604379 8.118758 4.190272 4.332195 4.356849 3.835197 2.526543 2.473017 2.503995 2.538296 1.783812 0.000000 2.439560 4.493156 5.813336 3.318185 4.060529 2.119278 2.614803 4.132625 5.062741 4.892437 6.522335 6.382830 7.010507 2.622332 5.040900 1.102227 3.378730 2.188737 4.502835 5.054132 4.701353 4.895414 7.233318 6.827636 6.666445 7.027849 7.088555 8.074552 0.000000 3.753987 4.728818 6.538072 2.651893 4.542332 2.119141 3.332105 4.653773 5.326723 5.806989 6.788573 7.138497 7.607323 3.347942 5.521455 1.100945 2.574026 2.153795 4.733340 4.937454 5.737639 6.022250 7.409425 6.898051 7.235228 7.960500 7.842440 8.608632 1.805178 0.000000 4.396114 4.824059 6.484282 4.038956 5.875827 2.119501 4.855238 3.923712 4.498683 5.295464 5.665039 6.258058 6.670611 3.344134 5.299537 2.743594 1.104611 3.758782 3.490325 3.877199 5.320798 5.889471 6.326576 5.422161 6.043664 7.223803 7.205792 7.499632 3.535999 2.373565 0.000000 3.977279 3.959768 5.241953 4.634142 5.809700 2.129725 4.971501 2.595686 2.954070 4.053943 3.938549 4.759806 5.009396 2.703695 4.063880 3.452575 1.098970 4.223915 2.037594 2.347861 4.332964 4.753568 4.628523 3.638222 4.530550 5.802918 5.631092 5.779141 4.186413 3.617895 1.784751 0.000000 4.193327 3.408906 5.355003 3.098265 4.743960 2.131480 4.088847 3.634055 3.579155 5.165778 4.847176 6.062834 6.073098 3.152634 4.118911 2.825369 1.106187 3.089480 3.535208 2.734025 5.541096 5.568602 5.257049 4.799844 6.055679 7.098681 6.463511 6.925520 3.859902 2.842353 1.795919 1.795263 0.000000 3.507084 1.004338 2.504022 3.552988 2.060903 3.919058 2.590914 4.011416 3.295699 4.819813 4.530304 5.751407 5.275292 3.547488 2.028865 4.165538 4.536303 3.212720 4.902877 3.361811 5.585715 4.363779 4.526760 5.344797 6.445293 6.487557 4.895188 6.252201 4.651841 5.038257 5.530437 4.858264 4.134752 0.000000 1.867051 2.940018 3.947127 3.228574 2.101898 3.004742 1.038191 3.907229 4.267461 4.459484 5.708383 5.875539 6.096317 2.644890 3.516488 2.617401 4.297092 2.111043 4.778006 4.511806 4.714158 3.968983 6.173929 6.383495 6.523147 6.448911 5.813495 7.199828 2.502719 3.665069 4.993271 4.896275 4.384802 2.676629 0.000000 4.472367 3.160930 4.979548 2.072058 1.012003 4.431601 1.924842 5.734206 5.411293 6.686225 6.829817 7.881265 7.650285 4.680584 4.442023 3.807621 5.074554 2.288919 6.471478 5.188420 7.176907 6.271458 6.903437 7.479296 8.475897 8.619592 7.340929 8.669964 4.296744 4.384764 5.731893 5.843098 4.518527 2.535441 2.830341 0.000000 C11H18N2O5 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 0 240.12809999999985 AuxInfo=1/0/N:17,12,13,10,11,16,8,9,18,14,15,7,6,4,1,2,3,5/CRV:9.3,10.3,11.3,14.1,15.1,17.1/rA:36O1OO1O1ONNCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s10;s11s12;s1s6s8;s2s3s9;s6;s6;s4s7s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s17;s2;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7363330 0.3012050 0.2647470 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= 10440 NPrTT= 53082 LenC2= 9628 LenP2D= 31712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.51D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.012004831541 -913.679442518981 0.332562312560 -914.290514861013 -0.611072342032 -914.352007890922 -0.061493029909 -914.449027320512 -0.097019429590 -914.458909731923 -0.009882411412 -914.460654805509 -0.001745073585 -914.460853651399 -0.000198845890 -914.460870817878 -0.000017166480 -914.460874461056 -0.000003643177 -914.461135567487 -0.000261106431 -914.461135850917 -0.000000283430 -914.461135878125 -0.000000027208 -914.461136066910 -0.000000188786 -914.461136115867 -0.000000048956 -914.461136116510 -0.000000000643 -914.461136116551 -0.000000000041 -914.461136116549 0.000000000002 -914.461136116581 -0.000000000032 -914.461136117 19 9.102309192445e+02 -5.133014486291e+03 1.811404083417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754409. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.80D+02 3.88D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.68D+01 1.40D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.27D-01 4.17D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 8.53D-05 6.39D-04. 67 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 9.47D-09 1.04D-05. 6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 8.94D-13 8.62D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 3.73D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.591 -2.216 137.842 10.663 -7.592 125.719 257.356 -13.726 251.855 43.542 -45.499 262.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087.400S 2017-05-31T03:05:44.000+02:00 -18.82514 -18.80197 -18.76477 -18.75791 -18.75425 -14.07668 -14.06466 -10.03562 -10.01990 -10.01695 -9.96488 -9.95298 -9.93824 -9.93585 -9.90686 -9.89551 -9.89419 -9.88916 -1.02101 -1.00844 -0.96894 -0.94606 -0.93221 -0.87762 -0.80274 -0.77484 -0.70556 -0.69446 -0.68554 -0.66083 -0.61088 -0.58329 -0.56562 -0.54227 -0.52067 -0.50330 -0.49456 -0.48283 -0.46548 -0.45425 -0.44370 -0.43279 -0.41408 -0.40747 -0.40228 -0.39689 -0.39348 -0.38574 -0.37513 -0.37208 -0.36701 -0.35869 -0.35284 -0.34942 -0.34698 -0.34101 -0.33127 -0.31900 -0.30587 -0.30272 -0.28503 -0.27935 -0.27258 -0.27106 -0.24796 -0.22800 -0.22656 -0.22354 -0.20848 -0.05915 -0.05332 -0.04602 -0.00432 0.04770 0.05725 0.07109 0.07847 0.08443 0.09308 0.09545 0.10221 0.10884 0.11437 0.11991 0.12290 0.13003 0.13853 0.14157 0.14213 0.15192 0.16274 0.16485 0.17132 0.17721 0.18219 0.18369 0.19567 0.20039 0.20580 0.21362 0.21578 0.22500 0.23331 0.23907 0.24485 0.25104 0.25911 0.27395 0.28664 0.29103 0.30854 0.31548 0.32039 0.32407 0.33604 0.35010 0.35224 0.35512 0.36445 0.38238 0.38523 0.39227 0.39828 0.41093 0.41956 0.42674 0.44341 0.44929 0.45482 0.46157 0.47011 0.47379 0.48527 0.49828 0.50281 0.51868 0.52228 0.52802 0.55006 0.56791 0.58056 0.59929 0.60970 0.63526 0.66043 0.67236 0.68704 0.70477 0.71265 0.74422 0.76006 0.77802 0.78864 0.79696 0.81587 0.82664 0.83106 0.84178 0.86650 0.87712 0.88948 0.89830 0.91058 0.93410 0.94823 0.97432 0.97907 0.98961 0.99146 1.01643 1.02648 1.03913 1.04090 1.07957 1.09825 1.10983 1.12094 1.12238 1.13887 1.14610 1.15166 1.17710 1.19116 1.19286 1.20940 1.25171 1.26273 1.27240 1.36735 1.37984 1.44080 1.46258 1.56629 1.60206 1.64653 1.67019 1.75936 1.79097 22.35591 22.41894 22.48855 22.53148 22.55145 22.58482 22.61201 22.63152 22.66400 22.67461 22.69764 31.41874 31.52169 41.43042 41.47728 41.53174 41.56096 41.58766 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 O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.331394 -0.451393 -0.214609 -0.308030 -0.408196 -0.122385 -0.290380 -0.218418 -0.169997 -0.433806 -0.441856 -0.395575 -0.409366 0.286685 0.145734 -0.501899 -0.640339 0.274278 0.222206 0.254124 0.208610 0.256615 0.220028 0.197910 0.182532 0.209497 0.252742 0.197670 0.284400 0.236610 0.234333 0.238544 0.271959 0.400919 0.378901 0.383346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N C C C C C C C C C C C -0.331394 -0.050474 -0.214609 -0.308030 -0.024850 -0.122385 0.088522 0.003788 0.084127 0.031419 -0.023918 -0.003546 0.041045 0.286685 0.145734 0.019111 0.104497 0.274278 0.00000 -6.24491746e-01 -1.85981504e+00 8.78269372e-01 1.70590772e+02 -2.21559288e+00 1.37841772e+02 1.06633125e+01 -7.59218778e+00 1.25719388e+02 -7.4620 -0.0011 -0.0010 -0.0005 10.5961 13.7311 51.0511 58.6703 68.4061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.0265 58.5946 68.3781 87.2369 99.3621 125.5791 134.6087 147.4341 159.1695 161.1119 199.3708 222.1221 245.9881 253.8334 276.2249 290.9164 313.8882 333.9029 349.1402 368.7640 424.9301 431.6961 476.2883 487.0271 511.0137 542.6155 591.0591 620.5554 646.4620 664.4411 705.9121 734.5713 742.7102 760.0852 772.7588 785.5421 822.4627 857.8405 877.9172 908.4092 913.8247 938.2701 940.6550 971.4629 994.1260 1002.2788 1044.9772 1046.7907 1072.7549 1091.1192 1109.3131 1114.4825 1121.0171 1137.3338 1153.3873 1195.7832 1213.4449 1229.6682 1243.5792 1247.8369 1264.5717 1274.8493 1293.5859 1305.8240 1323.5850 1336.1434 1342.0904 1345.5057 1350.0302 1358.0418 1379.3693 1393.0185 1434.9753 1449.3842 1461.9662 1466.1789 1472.0454 1472.9562 1477.9014 1483.7983 1493.8875 1540.3538 1594.3498 1659.3425 2958.1289 2969.6155 2974.3764 2984.8062 2996.4726 3004.4276 3029.8256 3034.2432 3037.7918 3042.6283 3063.7246 3064.8150 3073.1209 3118.9294 3129.7999 3266.2715 3310.1389 3351.1260 6.6361 6.4552 5.0799 4.0046 3.3340 5.9133 3.6786 4.6629 5.2143 1.5648 3.7380 4.1261 3.7492 3.3979 4.9508 4.6395 3.9593 2.8043 2.9638 4.5009 3.9498 1.9790 2.7128 2.1321 3.3367 1.5836 3.9222 4.4688 3.1331 6.4556 2.6545 1.7697 3.3562 2.1942 1.9085 1.9696 3.8515 2.4630 2.1176 2.0554 1.6407 2.8466 2.5963 3.0847 2.9725 2.8012 2.0982 2.1817 1.8629 1.6260 1.7045 1.3951 1.3017 2.1863 1.8212 1.5707 1.4556 1.6408 1.5151 1.9145 1.4599 1.3575 1.3275 1.2473 1.2601 1.4196 1.5594 1.6477 1.4547 1.4565 1.6053 2.4354 1.0977 1.4259 1.0857 1.0847 1.0842 1.0457 1.0925 1.5413 1.1780 4.6385 5.3808 8.7832 1.0653 1.0645 1.0822 1.0372 1.0633 1.0639 1.0841 1.0957 1.0960 1.0593 1.1019 1.1016 1.1005 1.1054 1.0971 1.0643 1.0871 1.0662 0.0102 0.0131 0.0140 0.0180 0.0194 0.0549 0.0393 0.0597 0.0778 0.0239 0.0875 0.1199 0.1337 0.1290 0.2226 0.2313 0.2298 0.1842 0.2129 0.3606 0.4202 0.2173 0.3626 0.2980 0.5134 0.2747 0.8073 1.0139 0.7715 1.6792 0.7794 0.5626 1.0908 0.7469 0.6715 0.7161 1.5350 1.0679 0.9616 0.9993 0.8073 1.4765 1.3535 1.7152 1.7308 1.6579 1.3499 1.4085 1.2631 1.1405 1.2358 1.0209 0.9638 1.6662 1.4274 1.3233 1.2628 1.4618 1.3805 1.7564 1.3755 1.2999 1.3088 1.2531 1.3007 1.4932 1.6549 1.7575 1.5622 1.5826 1.7996 2.7844 1.3318 1.7648 1.3672 1.3739 1.3842 1.3367 1.4059 1.9994 1.5490 6.4844 8.0587 14.2488 5.4924 5.5308 5.6408 5.4441 5.6253 5.6581 5.8635 5.9434 5.9589 5.7778 6.0937 6.0964 6.1233 6.3356 6.3319 6.6896 7.0180 7.0547 0.1303 0.9727 0.5532 6.5221 5.1940 4.8482 0.7421 0.9485 3.5823 1.7714 2.1209 10.1956 13.1178 8.8362 14.8325 0.6830 7.0408 12.0681 3.8532 4.4396 0.6093 20.5133 45.8339 6.7011 56.5547 72.6767 21.1067 19.8329 25.1164 5.0778 66.7069 299.6254 11.6887 62.1455 43.7963 60.8423 5.4524 9.2783 5.1174 5.4460 18.4677 31.9447 11.0431 22.4196 17.8423 16.6772 83.5577 140.9914 25.0853 38.7224 9.9448 2.6459 0.8228 2.2872 54.2302 1.3686 4.9044 6.2708 2.7558 27.1304 25.4784 6.2214 14.2967 0.8190 7.5148 15.0280 59.4421 96.4979 8.3891 3.0146 9.9532 49.7955 23.7727 24.7360 3.4385 15.1079 14.5973 14.8795 13.7052 66.7953 27.9895 54.1397 248.5884 231.8179 43.7909 24.0870 25.6138 34.9311 44.2738 22.2878 34.5182 43.1500 31.0334 15.9658 19.8443 20.7860 32.4299 2.6164 15.7140 18.4816 227.6617 223.8321 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.09 -0.04 0.02 -0.13 -0.15 -0.14 0.18 0.38 0.00 0.05 0.00 0.04 -0.04 -0.17 0.00 0.02 0.06 0.06 -0.08 -0.08 0.01 0.02 -0.05 -0.03 -0.03 0.01 0.05 0.09 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