Gaussian 09 GINC-KIMIK2024 CBGUSER 000290103 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:14,12,11,10,13,16,9,8,17,15,7,6,5,3,4,2,1/CRV:9.3,10.3,15.1,16.1/rA:36OO1OO1NCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s6;s8;s9;s10s11;s8;s7;s2s5s7;s13;s3s4s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28784.inp" -scrdir="/scratch/" chk=000290103.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290103 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 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 6 7 15 17 36 17 15 34 35 7 8 9 14 15 10 13 18 11 19 20 12 21 22 12 23 24 25 26 16 27 28 29 30 31 17 32 33 1.4676 1.4573 1.2127 1.3779 0.9945 1.2081 1.3978 1.0089 1.0029 1.5262 1.5288 1.5149 1.5013 1.5259 1.5407 1.5396 1.1218 1.5342 1.1116 1.1074 1.5331 1.1053 1.1103 1.5328 1.1098 1.106 1.1067 1.1068 1.5312 1.1109 1.1094 1.0966 1.1001 1.1028 1.4988 1.1134 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 15 15 34 1 1 7 7 8 1 1 6 6 14 6 6 6 10 10 13 6 6 6 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 8 8 8 16 16 27 7 7 7 29 29 30 2 2 5 13 13 13 17 17 32 3 3 4 3 5 5 5 6 6 6 6 6 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 16 16 16 16 16 16 17 17 17 36 34 35 35 8 9 8 9 9 14 15 14 15 15 10 13 18 13 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 5 7 7 17 32 33 32 33 33 4 16 16 112.9075 119.5866 123.3879 116.4323 114.3836 114.549 119.5883 119.5864 116.5311 115.8047 114.9245 123.6203 120.3378 111.9478 110.1196 109.1594 107.9396 112.8804 107.5285 109.0808 111.2673 110.2519 109.4721 108.9879 110.4375 106.3032 112.6689 109.9771 108.4973 110.135 109.3239 106.0038 111.521 109.2104 109.749 109.7983 110.3381 106.071 110.7191 110.2289 109.7947 110.1532 109.8972 105.9389 112.1075 109.9141 109.9523 109.279 109.8153 105.5624 112.1547 111.5125 110.87 108.1331 107.9325 105.9676 120.2438 125.8947 113.8548 110.7543 111.0152 111.1071 110.2691 108.6892 104.8313 119.6591 109.6252 130.7118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 34 34 35 35 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 15 15 15 1 1 6 6 14 14 6 6 6 13 13 13 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 13 13 32 32 33 33 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 15 15 15 15 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 4 16 2 7 2 7 14 15 14 15 10 13 18 10 13 18 10 13 18 11 19 20 11 19 20 11 19 20 29 30 31 29 30 31 29 30 31 2 5 2 5 2 5 12 21 22 12 21 22 12 21 22 16 27 28 16 27 28 16 27 28 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 17 32 33 17 32 33 17 32 33 3 4 3 4 3 4 -0.3785 178.979 -3.6885 175.4273 -174.5348 4.581 -0.1441 -155.5372 155.7887 0.3956 -88.8766 146.6766 28.2364 -154.8237 80.7295 -37.7107 48.5282 -75.9186 165.6412 87.633 -33.4153 -150.0195 153.6488 32.6005 -84.0036 -49.7026 -170.7509 72.645 -154.4695 -33.024 84.7985 -86.0621 35.3834 153.206 71.1419 -167.4125 -49.59 -42.6015 138.3414 -109.742 71.201 92.2102 -86.8469 -51.1991 -174.4816 69.9907 71.0754 -52.2072 -167.7348 -168.5675 68.1499 -47.3777 -164.7426 -42.9941 72.7968 72.4459 -165.8056 -50.0147 -47.0185 74.73 -169.4791 52.5364 -68.9949 175.1199 174.3224 52.7911 -63.0941 -69.2516 169.217 53.3318 56.8383 -65.2993 178.3622 -179.9671 57.8953 -58.4432 -63.8794 173.983 57.6446 -56.8686 65.3133 -178.3322 64.3211 -173.497 -57.1425 -179.1136 -56.9317 59.4229 169.9816 -67.1679 49.0781 47.8702 170.7207 -73.0333 -67.4801 55.3704 171.6164 157.2342 -23.5023 33.952 -146.7845 -80.4404 98.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 9870 NPrTT= 49869 LenC2= 9044 LenP2D= 29820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.22D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00095 0.00247 0.00360 0.00490 0.00545 0.00559 0.00744 0.01511 0.01674 0.01719 0.01987 0.02049 0.02365 0.03007 0.03352 0.03405 0.03692 0.03749 0.03989 0.04129 0.04352 0.04427 0.04611 0.04749 0.04798 0.04872 0.05211 0.05251 0.05494 0.05657 0.05920 0.05989 0.06738 0.07997 0.08002 0.08134 0.08150 0.08385 0.08442 0.09601 0.09694 0.12081 0.12157 0.13207 0.13274 0.14157 0.14902 0.15669 0.15931 0.16006 0.16018 0.16065 0.16111 0.17045 0.17805 0.19292 0.20344 0.21967 0.22107 0.22632 0.23959 0.24707 0.25012 0.25280 0.25478 0.26444 0.27345 0.27980 0.28510 0.28817 0.29090 0.29745 0.30182 0.30244 0.30807 0.31537 0.32164 0.32256 0.32317 0.32410 0.32525 0.32550 0.32626 0.32670 0.32842 0.32928 0.32960 0.33007 0.33058 0.33131 0.33190 0.33426 0.33778 0.34175 0.46050 0.46602 0.47632 0.48648 0.50464 0.92021 1.00497 RFO step: Lambda=-1.68130644D-07. 1 2 3 0.00136686 0.00000188 0.00000000 0.00000156 0.00000030 0.00000030 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 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 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 2.88583 2.84025 2.38296 2.65168 1.88225 2.36420 2.62464 1.92789 1.92606 2.86753 2.90161 2.88874 2.88224 2.90444 2.94127 2.93665 2.09330 2.92755 2.08698 2.09675 2.92322 2.09188 2.09356 2.92229 2.09293 2.09091 2.09644 2.09127 2.91098 2.09206 2.08972 2.08909 2.08139 2.08743 2.86679 2.08812 2.09627 1.90696 2.07035 2.13290 2.07918 2.00176 1.97401 2.11728 2.09312 2.00962 2.00819 1.99889 2.16778 2.07619 1.96209 1.90332 1.91919 1.88721 1.99637 1.87370 1.88062 1.93597 1.91249 1.90973 1.91879 1.91410 1.87161 1.96960 1.92266 1.88156 1.92978 1.89660 1.85949 1.94619 1.89498 1.91305 1.90797 1.92969 1.87005 1.93048 1.92645 1.91303 1.91418 1.92033 1.85808 1.97699 1.90617 1.93302 1.88966 1.90200 1.85130 1.94794 1.94738 1.90287 1.89956 1.88168 1.88212 2.13725 2.16691 1.97803 1.96132 1.95985 1.93264 1.88584 1.87383 1.84451 2.12632 1.93797 2.21884 -0.01296 3.11773 -0.01670 3.07870 3.08283 -0.10496 0.00007 -2.69777 2.74918 0.05134 -1.41564 2.66555 0.61648 -2.59590 1.48529 -0.56377 0.92060 -1.28140 2.95272 1.41465 -0.70705 -2.75453 2.57669 0.45499 -1.59249 -0.93422 -3.05592 1.17979 -2.90617 -0.77667 1.30028 -1.67654 0.45297 2.52991 1.04657 -3.10711 -1.03017 -0.59402 2.59467 -1.79491 1.39379 1.74093 -1.35357 -0.93469 -3.10087 1.15986 1.22216 -0.94402 -2.96647 -2.97541 1.14159 -0.88086 -3.03731 -0.92981 1.10282 1.09758 -3.07811 -1.04548 -0.98415 1.12335 -3.12720 0.93246 -1.17067 3.07509 3.05046 0.94733 -1.09010 -1.17897 3.00108 0.96366 0.98151 -1.14011 3.10192 -3.13940 1.02216 -1.01899 -1.10437 3.05719 1.01604 -0.96502 1.16382 -3.08112 1.13047 -3.02387 -0.98562 -3.09810 -0.96925 1.06899 2.96565 -1.18706 0.87025 0.84883 2.97931 -1.24657 -1.15740 0.97307 3.03038 2.96987 -0.18334 0.79792 -2.35529 -1.18414 1.94583 0.00009 -0.00006 -0.00018 -0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00005 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00026 -0.00030 -0.00023 -0.00010 -0.00005 -0.00013 0.00017 0.00003 0.00001 0.00013 -0.00008 -0.00002 -0.00007 -0.00002 -0.00002 -0.00003 0.00001 0.00010 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00025 0.00006 0.00005 -0.00011 -0.00003 -0.00038 0.00019 -0.00001 0.00008 0.00011 0.00015 -0.00018 0.00014 -0.00013 -0.00018 0.00007 -0.00001 0.00016 0.00009 -0.00014 -0.00022 0.00006 0.00023 0.00002 -0.00004 -0.00004 -0.00004 0.00009 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-0.00010 -0.00027 -0.00028 -0.00019 -0.00035 -0.00036 -0.00015 -0.00031 -0.00032 0.00002 0.00002 -0.00017 0.00010 0.00010 -0.00010 0.00006 0.00006 -0.00014 -0.00038 -0.00026 -0.00027 -0.00015 -0.00023 -0.00010 0.00044 -0.00019 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00012 -0.00013 -0.00003 0.00001 0.00014 -0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00008 0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00005 -0.00006 -0.00008 -0.00004 0.00006 0.00008 0.00008 0.00008 -0.00009 0.00014 -0.00018 -0.00012 0.00004 0.00012 -0.00011 -0.00002 0.00009 -0.00014 0.00011 0.00002 0.00003 -0.00011 0.00010 -0.00005 -0.00006 -0.00003 0.00004 0.00004 0.00006 -0.00001 -0.00008 -0.00006 0.00006 0.00004 0.00005 0.00004 0.00001 -0.00006 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00008 0.00001 -0.00003 0.00009 0.00001 -0.00018 -0.00003 0.00002 0.00009 0.00003 -0.00019 0.00016 0.00005 -0.00009 0.00014 -0.00015 0.00009 -0.00005 -0.00002 -0.00003 0.00005 0.00013 0.00023 0.00011 0.00003 0.00020 0.00011 -0.00041 0.00001 -0.00008 0.00034 0.00039 0.00057 0.00037 0.00059 0.00078 0.00058 0.00029 0.00047 0.00027 -0.00032 -0.00034 -0.00053 -0.00051 -0.00052 -0.00072 -0.00023 -0.00024 -0.00044 -0.00111 -0.00108 -0.00108 -0.00080 -0.00076 -0.00076 -0.00112 -0.00109 -0.00109 -0.00014 -0.00006 -0.00049 -0.00041 -0.00013 -0.00005 -0.00009 -0.00007 -0.00009 -0.00020 -0.00018 -0.00019 -0.00016 -0.00014 -0.00016 0.00021 0.00029 0.00025 0.00041 0.00049 0.00044 0.00043 0.00051 0.00047 0.00000 -0.00002 0.00000 0.00006 0.00004 0.00006 0.00013 0.00011 0.00013 0.00001 -0.00003 0.00000 -0.00007 -0.00011 -0.00008 0.00005 0.00001 0.00004 0.00002 0.00006 0.00006 -0.00004 0.00000 0.00000 0.00008 0.00012 0.00012 0.00042 0.00019 0.00017 0.00038 0.00016 0.00014 0.00037 0.00015 0.00013 0.00300 0.00311 0.00319 0.00329 0.00327 0.00338 0.00070 -0.00049 -0.00025 -0.00007 -0.00005 -0.00012 0.00016 0.00003 0.00000 0.00001 -0.00021 -0.00006 -0.00006 0.00011 -0.00003 0.00002 0.00000 0.00011 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 0.00005 0.00007 -0.00005 0.00023 0.00005 0.00002 -0.00006 -0.00009 -0.00046 0.00015 0.00005 0.00016 0.00019 0.00023 -0.00028 0.00028 -0.00031 -0.00029 0.00011 0.00011 0.00005 0.00007 -0.00005 -0.00036 0.00016 0.00026 0.00005 -0.00015 0.00006 -0.00009 0.00003 -0.00008 -0.00002 0.00011 0.00006 -0.00008 -0.00013 0.00000 0.00009 0.00005 0.00006 0.00006 -0.00010 0.00004 -0.00005 0.00007 -0.00002 -0.00014 -0.00008 0.00010 0.00020 -0.00005 -0.00003 -0.00001 0.00002 0.00005 -0.00002 0.00003 -0.00006 0.00007 -0.00016 0.00008 0.00012 -0.00024 0.00018 -0.00011 0.00018 -0.00014 0.00016 -0.00015 -0.00001 0.00011 0.00032 0.00001 -0.00026 0.00024 -0.00003 -0.00093 -0.00003 0.00018 0.00109 0.00128 0.00135 0.00128 0.00169 0.00176 0.00169 0.00066 0.00072 0.00065 -0.00107 -0.00101 -0.00132 -0.00165 -0.00159 -0.00191 -0.00061 -0.00055 -0.00086 -0.00005 -0.00007 -0.00011 0.00045 0.00043 0.00039 -0.00027 -0.00029 -0.00033 -0.00270 -0.00244 -0.00332 -0.00306 -0.00250 -0.00224 -0.00020 -0.00013 -0.00017 -0.00025 -0.00018 -0.00022 -0.00022 -0.00015 -0.00019 0.00039 0.00051 0.00049 0.00065 0.00077 0.00075 0.00056 0.00068 0.00065 0.00014 0.00016 0.00015 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 0.00010 0.00018 0.00025 0.00006 0.00014 0.00021 0.00018 0.00027 0.00033 -0.00009 -0.00021 -0.00022 -0.00023 -0.00035 -0.00036 -0.00007 -0.00019 -0.00021 0.00044 0.00022 0.00000 0.00048 0.00026 0.00004 0.00043 0.00021 -0.00001 0.00262 0.00285 0.00292 0.00315 0.00305 0.00328 2.88653 2.83976 2.38271 2.65161 1.88220 2.36408 2.62480 1.92792 1.92605 2.86755 2.90140 2.88868 2.88218 2.90455 2.94124 2.93667 2.09330 2.92765 2.08694 2.09675 2.92323 2.09189 2.09355 2.92228 2.09291 2.09091 2.09647 2.09127 2.91095 2.09207 2.08974 2.08911 2.08142 2.08744 2.86684 2.08818 2.09621 1.90719 2.07040 2.13292 2.07912 2.00166 1.97355 2.11743 2.09316 2.00978 2.00838 1.99912 2.16750 2.07647 1.96178 1.90302 1.91930 1.88732 1.99642 1.87378 1.88057 1.93561 1.91265 1.90999 1.91884 1.91395 1.87167 1.96951 1.92270 1.88148 1.92975 1.89672 1.85955 1.94611 1.89486 1.91306 1.90806 1.92973 1.87011 1.93054 1.92635 1.91307 1.91414 1.92040 1.85806 1.97686 1.90610 1.93311 1.88986 1.90195 1.85127 1.94793 1.94740 1.90292 1.89954 1.88171 1.88206 2.13732 2.16675 1.97811 1.96144 1.95961 1.93282 1.88573 1.87401 1.84437 2.12648 1.93782 2.21883 -0.01285 3.11805 -0.01670 3.07844 3.08306 -0.10499 -0.00086 -2.69780 2.74936 0.05242 -1.41436 2.66690 0.61776 -2.59420 1.48705 -0.56209 0.92125 -1.28068 2.95337 1.41358 -0.70806 -2.75585 2.57504 0.45339 -1.59440 -0.93483 -3.05647 1.17892 -2.90622 -0.77674 1.30016 -1.67609 0.45339 2.53030 1.04630 -3.10740 -1.03050 -0.59672 2.59224 -1.79823 1.39073 1.73842 -1.35580 -0.93489 -3.10100 1.15969 1.22191 -0.94420 -2.96669 -2.97564 1.14144 -0.88105 -3.03691 -0.92930 1.10331 1.09823 -3.07734 -1.04473 -0.98358 1.12403 -3.12655 0.93261 -1.17051 3.07524 3.05061 0.94749 -1.08994 -1.17881 3.00125 0.96382 0.98161 -1.13992 3.10217 -3.13935 1.02230 -1.01879 -1.10419 3.05746 1.01637 -0.96511 1.16361 -3.08134 1.13024 -3.02422 -0.98599 -3.09817 -0.96944 1.06879 2.96609 -1.18685 0.87025 0.84932 2.97956 -1.24653 -1.15697 0.97328 3.03037 2.97249 -0.18049 0.80084 -2.35214 -1.18109 1.94911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000021 0.007507 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.610682e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 6 7 15 17 36 17 15 34 35 7 8 9 14 15 10 13 18 11 19 20 12 21 22 12 23 24 25 26 16 27 28 29 30 31 17 32 33 1.5271 1.503 1.261 1.4032 0.996 1.2511 1.3889 1.0202 1.0192 1.5174 1.5355 1.5287 1.5252 1.537 1.5565 1.554 1.1077 1.5492 1.1044 1.1096 1.5469 1.107 1.1079 1.5464 1.1075 1.1065 1.1094 1.1067 1.5404 1.1071 1.1058 1.1055 1.1014 1.1046 1.517 1.105 1.1093 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 17 15 15 34 1 1 7 7 8 1 1 6 6 14 6 6 6 10 10 13 6 6 6 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 8 8 8 16 16 27 7 7 7 29 29 30 2 2 5 13 13 13 17 17 32 3 3 4 3 5 5 5 6 6 6 6 6 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 16 16 16 16 16 16 17 17 17 36 34 35 35 8 9 8 9 9 14 15 14 15 15 10 13 18 13 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 5 7 7 17 32 33 32 33 33 4 16 16 109.2609 118.6224 122.2062 119.1283 114.6922 113.1023 121.3111 119.9267 115.1427 115.0608 114.5277 124.2045 118.9571 112.4197 109.052 109.9615 108.1292 114.3833 107.3553 107.7518 110.9229 109.5775 109.4197 109.9387 109.67 107.2356 112.8495 110.1606 107.8055 110.568 108.6673 106.5408 111.5084 108.5745 109.6098 109.3185 110.563 107.1459 110.6083 110.3776 109.6085 109.6746 110.0266 106.4603 113.2733 109.2158 110.7538 108.2694 108.9764 106.0715 111.6088 111.5766 109.0265 108.8369 107.8123 107.8376 122.4553 124.1546 113.3329 112.3754 112.2913 110.7321 108.0505 107.3624 105.6829 121.8293 111.0373 127.13 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 34 34 35 35 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 15 15 15 1 1 6 6 14 14 6 6 6 13 13 13 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 13 13 32 32 33 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 17 17 15 15 15 15 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 4 16 2 7 2 7 14 15 14 15 10 13 18 10 13 18 10 13 18 11 19 20 11 19 20 11 19 20 29 30 31 29 30 31 29 30 31 2 5 2 5 2 5 12 21 22 12 21 22 12 21 22 16 27 28 16 27 28 16 27 28 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 17 32 33 17 32 33 17 32 33 3 4 3 4 3 -0.7427 178.6326 -0.957 176.3964 176.633 -6.0136 0.0041 -154.5708 157.5164 2.9415 -81.1103 152.7248 35.3218 -148.7339 85.1011 -32.3018 52.7463 -73.4186 169.1784 81.0536 -40.511 -157.8227 147.6335 26.0689 -91.2428 -53.527 -175.0916 67.5967 -166.5114 -44.4996 74.5003 -96.0587 25.953 144.9529 59.964 -178.0242 -59.0243 -34.035 148.6637 -102.8405 79.8582 99.7477 -77.5536 -53.5538 -177.6668 66.4553 70.0244 -54.0885 -169.9665 -170.4787 65.4083 -50.4696 -174.0249 -53.2742 63.187 62.8868 -176.3626 -59.9013 -56.3874 64.3633 -179.1755 53.4262 -67.0744 176.1896 174.7787 54.2781 -62.4578 -67.5499 171.9495 55.2135 56.2366 -65.3233 177.7272 -179.8746 58.5654 -58.3841 -63.2759 175.1642 58.2147 -55.2918 66.6819 -176.5352 64.7714 -173.2549 -56.472 -177.5079 -55.5342 61.2487 169.9192 -68.0136 49.8614 48.6346 170.7017 -71.4233 -66.3141 55.753 173.628 170.1612 -10.5045 45.7176 -134.9481 -67.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:14,12,11,10,13,16,9,8,17,15,7,6,5,3,4,2,1/CRV:9.3,10.3,15.1,16.1/rA:36OO1OO1NCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s6;s8;s9;s10s11;s8;s7;s2s5s7;s13;s3s4s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988086 0.000000 7.248900 9.035043 0.000000 6.364874 7.502430 2.237340 0.000000 3.636520 2.265423 7.616388 5.806095 0.000000 1.467552 3.552595 6.138888 5.190282 3.236579 0.000000 1.457326 2.443084 6.746459 5.488223 2.450982 1.526213 0.000000 2.518579 4.968375 4.887793 4.396019 4.439979 1.528751 2.640172 0.000000 2.509155 3.828290 6.797016 5.780677 3.289415 1.514873 2.628158 2.588598 0.000000 3.302110 6.003674 5.329436 5.336274 5.641977 2.516225 3.903708 1.540739 2.969059 0.000000 3.294962 5.122215 7.093331 6.508101 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6.630447 3.073249 3.801312 2.681112 3.970565 3.793250 6.003128 5.607259 1.758383 0.000000 8.258059 9.897306 0.996045 2.394760 8.252399 7.019979 7.649612 5.829341 7.563698 6.341366 7.944501 6.889360 4.499301 7.341100 8.657650 3.276091 1.970580 5.939226 8.544613 6.989625 5.759781 7.288936 8.760836 8.483458 6.191297 7.508601 4.609765 4.682464 6.911851 6.834374 8.355089 3.489502 3.590951 9.046494 7.301678 0.000000 0.6445877 0.2730119 0.2248769 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= 205 205 205 205 205 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 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= 9870 NPrTT= 49869 LenC2= 9012 LenP2D= 29641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.23D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.820471493617 -822.966508595918 -0.146037102301 -823.094317670456 -0.127809074538 -822.196044190525 0.898273479931 -823.181448177856 -0.985403987331 -823.261801606114 -0.080353428258 -823.270397168758 -0.008595562645 -823.270850237376 -0.000453068617 -823.270904328535 -0.000054091160 -823.270923795038 -0.000019466503 -823.271085383554 -0.000161588516 -823.271085933828 -0.000000550274 -823.271085780520 0.000000153308 -823.271086082682 -0.000000302162 -823.271086104416 -0.000000021734 -823.271086105205 -0.000000000789 -823.271086105385 -0.000000000181 -823.271086105383 0.000000000002 -823.271086105369 0.000000000014 -823.271086105 19 8.201495299042e+02 -4.515362111708e+03 1.576179607033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97610007e+00 1.98816619e-02 7.28096330e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025570087 -0.020470972 -0.027186443 -0.068345719 -0.003864447 -0.022626183 0.026386604 -0.012541760 -0.011276547 -0.029748492 0.048225733 0.040891440 0.001639240 0.000078814 -0.006971728 0.008338375 0.009412881 0.007554738 0.005269555 0.006161193 0.010898491 -0.002396909 0.005472448 -0.005179062 -0.007617017 0.000805009 0.007016259 0.001548940 -0.005007031 -0.007805860 -0.003697593 -0.007091225 0.003175196 0.003067267 -0.007292972 0.001149622 -0.003612088 0.004016750 0.002237823 0.004448137 0.007229242 -0.011739894 0.057047441 0.002922862 0.030793761 -0.005763980 -0.009810927 -0.003008855 0.023493267 -0.034083415 -0.030355171 -0.000057832 -0.001775023 0.008791138 0.004032864 0.002003388 -0.001913953 0.001637779 -0.000659374 0.000885847 0.001333398 -0.000137622 -0.000934728 0.000053012 0.000064399 0.001618093 0.001327123 0.001041762 -0.000509404 -0.000078707 0.000173293 0.000922395 0.000137416 0.000528681 0.001631371 0.000273859 -0.000047396 -0.000408932 0.002278761 -0.001870640 -0.001746456 0.001213556 0.001229299 -0.001502217 0.002370355 0.004316332 0.003113764 0.001683322 -0.001257515 -0.000228976 -0.002548082 0.000547516 0.001133180 0.000457940 0.007226157 0.002069929 -0.000580668 0.001555087 0.003393187 -0.010125150 0.003256427 0.003872027 0.016032638 -0.002147193 0.001190078 -0.003928525 0.001790237 0.001056068 0.068345719 0.014147476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.284854208528 -823.285732113643 -0.000877905115 -823.285735831198 -0.000003717555 -823.285736270150 -0.000000438953 -823.285982878592 -0.000246608442 -823.285981620560 0.000001258032 -823.285983527584 -0.000001907025 -823.285983599292 -0.000000071707 -823.285983664955 -0.000000065663 -823.285983666137 -0.000000001182 -823.285983666249 -0.000000000112 -823.285983666327 -0.000000000078 -823.285983666355 -0.000000000028 -823.285983666 13 8.193706059096e+02 -4.484570125965e+03 1.561320561847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821318 -18.779562 -18.766093 -18.737249 -14.028001 -10.050599 -10.008403 -9.968590 -9.962709 -9.930280 -9.917217 -9.913385 -9.903153 -9.901123 -9.898441 -9.896676 -9.894907 -1.027731 -0.966578 -0.947690 -0.943172 -0.832871 -0.767428 -0.730894 -0.693610 -0.683080 -0.668755 -0.613497 -0.600653 -0.561830 -0.547140 -0.536248 -0.519359 -0.491237 -0.479832 -0.461100 -0.455214 -0.443041 -0.428326 -0.420784 -0.407822 -0.391240 -0.386727 -0.384544 -0.376064 -0.371947 -0.366606 -0.355901 -0.351776 -0.343659 -0.342837 -0.335472 -0.327554 -0.316361 -0.309348 -0.304435 -0.294263 -0.287866 -0.276325 -0.273354 -0.250868 -0.245766 -0.234894 -0.215324 -0.200241 -0.063191 -0.031682 0.025207 0.029757 0.037876 0.050959 0.062544 0.086084 0.089180 0.093789 0.097441 0.108267 0.112962 0.121129 0.123992 0.132529 0.136732 0.141215 0.150176 0.153193 0.156029 0.160914 0.171629 0.174168 0.180592 0.188852 0.190770 0.194139 0.196415 0.202286 0.210876 0.218695 0.230140 0.233124 0.241805 0.247408 0.256726 0.263528 0.265580 0.277521 0.283612 0.296059 0.306784 0.309826 0.311472 0.331549 0.345642 0.357197 0.368117 0.373117 0.385543 0.390108 0.393680 0.407707 0.416977 0.425548 0.427668 0.436698 0.440939 0.452344 0.461468 0.466929 0.477199 0.481837 0.491487 0.504573 0.511597 0.513355 0.533313 0.545793 0.565791 0.581136 0.584108 0.593524 0.617065 0.633732 0.650961 0.673456 0.709598 0.740213 0.742551 0.760749 0.765944 0.785731 0.802784 0.813463 0.826824 0.847149 0.849711 0.872173 0.888775 0.903182 0.908169 0.932251 0.945051 0.962398 0.976279 0.993558 0.996896 1.022316 1.049687 1.054534 1.072307 1.092748 1.097029 1.110457 1.116707 1.129850 1.152066 1.173344 1.175572 1.186865 1.201899 1.215053 1.230338 1.279754 1.301673 1.347199 1.385839 1.422583 1.449573 1.530121 1.560376 1.671971 1.721070 1.736288 22.356686 22.409768 22.526960 22.565840 22.570892 22.617155 22.629311 22.650962 22.671216 22.677081 22.699102 22.723526 31.438601 41.441648 41.512535 41.552259 41.564743 29.116121 29.117241 29.117118 29.117352 22.046055 15.957784 15.956621 15.956328 15.956647 15.955662 15.956975 15.957230 15.955350 15.955984 15.957412 15.958281 15.958035 2.511217 2.254185 2.856986 2.525753 2.129312 1.369394 1.428089 1.604302 1.490987 1.500184 1.642231 1.579025 1.550870 1.635931 1.613898 1.567702 1.528865 1.262864 1.276816 1.329609 1.192360 1.722373 1.776393 1.304720 1.208596 1.264656 1.228212 1.390595 1.225147 1.663378 1.450910 1.762992 1.748822 1.703633 1.395259 1.448828 1.217687 1.587606 1.466708 1.344331 2.359618 1.359020 1.359107 1.732972 2.434668 1.998220 2.336418 2.347656 2.262878 2.171439 1.639044 1.580647 1.932638 1.912495 1.190152 1.198464 1.195448 1.153500 1.194464 1.332687 1.165622 1.274422 1.440343 1.362211 1.651558 1.470092 1.591593 1.315849 1.409247 1.419621 1.263711 1.329314 1.546300 1.366844 1.526330 1.349677 1.451489 1.511694 1.278772 1.503683 1.204032 1.417467 1.456092 1.455383 1.757004 1.291409 1.751298 1.454516 1.483878 1.719149 1.530311 1.772740 1.756348 1.938085 1.665097 1.910483 1.953476 1.778097 2.091135 1.904853 1.898718 2.101876 2.114723 2.393002 2.289364 2.233524 1.967733 1.908462 2.516786 2.457870 2.611537 2.588297 2.818111 2.921848 2.336623 2.502714 2.135047 1.944085 1.759054 2.116980 2.193781 2.425244 2.181183 2.147051 2.223162 2.149272 2.359244 2.052220 2.384644 2.269479 2.453857 2.584969 2.591985 2.668997 2.756697 2.754033 2.726197 2.883401 2.928060 2.899265 2.884722 2.866716 3.126569 2.912280 2.944979 2.827678 2.956543 2.920075 2.850272 2.775629 2.810258 2.836320 2.859906 2.766302 2.646585 2.658554 2.732138 2.909475 2.735788 2.764045 2.836677 2.783425 2.971243 2.747323 2.807516 2.845928 3.420158 2.919881 2.951182 3.575623 4.408938 5.178690 5.137372 5.243328 57.415288 57.411248 57.408637 57.412547 57.404532 57.404851 57.399339 57.394101 57.363611 57.388009 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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 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13273 0.85889 0.97569 0.97993 1.13867 1.00266 1.16644 0.36190 0.27835 0.38823 1.13254 0.85916 0.97695 0.85517 1.04439 1.10196 1.22584 0.20941 0.38818 0.42710 1.13238 0.85936 0.95522 0.89036 1.00683 1.20522 1.22993 0.22941 0.43791 0.46764 1.13254 0.85916 0.97765 0.85322 1.28694 1.05445 1.03312 0.44981 0.28933 0.29781 1.15915 0.83128 0.82732 0.72124 0.98736 1.11464 1.03399 0.20129 0.43583 0.29980 1.17448 0.81373 0.75325 0.53520 0.82766 0.86435 0.82197 -0.07566 -0.05335 0.01030 1.17439 0.81384 0.75091 0.53692 0.87988 0.80197 0.86106 0.02774 -0.03737 0.06180 1.17430 0.81396 0.71699 0.65214 0.85044 0.87618 0.89974 -0.01018 0.03316 0.10568 1.17425 0.81412 0.72171 0.66451 0.93550 0.86958 0.87418 0.23664 0.08557 0.15262 1.17428 0.81418 0.71969 0.67102 0.92264 0.85090 0.88661 0.21221 0.07948 0.13983 1.17429 0.81424 0.72245 0.63725 0.87579 0.85856 0.92281 0.09989 0.10065 0.20279 1.17429 0.81427 0.72181 0.63208 0.87317 0.90809 0.87556 0.11572 0.18386 0.11289 1.17427 0.81419 0.71998 0.65038 0.84398 0.91978 0.90120 0.07582 0.20343 0.15653 1.17420 0.81426 0.72562 0.71132 0.93277 0.89454 0.90051 0.23366 0.17799 0.18794 1.17457 0.81391 0.78988 0.27774 0.88388 0.76461 0.82227 0.06533 0.15457 0.12798 1.17422 0.81417 0.72593 0.64271 0.87845 0.90557 0.90812 0.08679 0.18703 0.17874 1.17472 0.81391 0.80994 0.24901 0.81062 0.81679 0.78169 0.07722 0.14829 0.14648 0.51636 0.27547 0.51217 0.24006 0.51259 0.28056 0.51656 0.28051 0.51190 0.26040 0.51165 0.26348 0.51499 0.27703 0.51516 0.28758 0.51450 0.27483 0.51273 0.25835 0.51466 0.25371 0.50827 0.27577 0.51045 0.25842 0.50612 0.23826 0.50736 0.22799 0.50506 0.23714 0.48737 0.17489 0.49170 0.18774 0.47264 0.14824 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.283478 -0.220693 -0.414264 -0.234043 -0.611899 0.328064 0.128853 -0.112414 -0.528682 -0.470843 -0.408731 -0.411734 -0.459551 -0.752811 0.125271 -0.501729 0.171337 0.208168 0.247768 0.206847 0.202929 0.227693 0.224872 0.207977 0.197262 0.210677 0.228924 0.231634 0.215967 0.231139 0.255618 0.264653 0.257795 0.337739 0.320558 0.379126 0.00000 2.07398373e+00 3.20527762e-01 6.24783058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2715 0.8147 1.5880 5.5655 -120.1588 -96.3449 -99.2439 -2.2799 -8.3305 -1.1321 -14.9097 8.9043 6.0053 -2.2799 -8.3305 -1.1321 179.2070 -1.8141 10.4254 -15.5369 21.6023 30.1274 -16.8157 11.7293 4.5707 -13.1836 -3986.2104 -1656.7385 -607.5068 284.8284 90.2152 -45.7578 22.0510 -24.1017 15.6596 -881.3180 -759.9338 -356.5119 11.0288 -48.2509 -62.2804 0 -823.2859837 4.883E-9 5.259E-5 -11.0849655,6.6201491,4.4648164,-1.6950355,-6.1935185,-0.841684 C01 [X(C12H19N1O4)] 2.0739837 0.3205278 0.6247831 @ -0.000106186 0.000111717 -0.000037555 0.000173672 0.000022229 0.000030913 -0.000013338 0.000014752 -0.000009894 0.000007622 -0.000065488 -0.000044113 0.000030669 -0.000002746 0.000057622 0.000256276 -0.000017159 0.000127297 -0.000075558 -0.000210593 -0.000123643 -0.000053861 0.000043508 -0.000015529 -0.000058525 0.000064036 0.000000514 -0.000010502 -0.000014109 -0.000007295 0.000026353 -0.000039201 -0.000020223 -0.000018085 0.000002357 -0.000012215 0.000014496 0.000005304 -0.000004234 -0.000009024 0.000000300 0.000055935 -0.000213649 -0.000008671 -0.000023099 -0.000026009 0.000009032 -0.000033630 0.000020465 0.000088296 0.000051010 0.000001374 0.000007507 -0.000000128 0.000015029 -0.000005039 0.000004438 0.000015296 -0.000025180 0.000004690 0.000002771 0.000008942 -0.000008296 -0.000005264 0.000013262 -0.000006767 -0.000001966 0.000009075 -0.000001921 0.000005307 -0.000002054 -0.000003342 0.000010614 0.000004379 -0.000006098 0.000010740 -0.000002241 -0.000011148 -0.000008382 -0.000004941 0.000009776 0.000006852 -0.000009226 0.000003149 0.000012428 0.000009923 0.000002609 -0.000003910 0.000001131 -0.000003180 -0.000006875 0.000011881 0.000011787 -0.000003644 -0.000006680 -0.000002190 0.000004024 -0.000009954 -0.000000635 -0.000000860 -0.000001384 0.000027119 0.000000434 0.000009763 0.000010795 0.000001216 -0.000012724 -0.000022522 222.1326999999999 AuxInfo=1/0/N:14,12,11,10,13,16,9,8,17,15,7,6,5,3,4,2,1/CRV:9.3,10.3,15.1,16.1/rA:36OO1OO1NCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s6;s8;s9;s10s11;s8;s7;s2s5s7;s13;s3s4s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290103 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:14,12,11,10,13,16,9,8,17,15,7,6,5,3,4,2,1/CRV:9.3,10.3,15.1,16.1/rA:36OO1OO1NCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s6;s8;s9;s10s11;s8;s7;s2s5s7;s13;s3s4s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29588.inp" -scrdir="/scratch/" chk=000290103-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290103 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 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000300 0.000067 0.017753 0.006079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.698355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.5929551106 208 484 208 65 65 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 0 222.1326999999999 AuxInfo=1/0/N:14,12,11,10,13,16,9,8,17,15,7,6,5,3,4,2,1/CRV:9.3,10.3,15.1,16.1/rA:36OO1OO1NCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s6;s8;s9;s10s11;s8;s7;s2s5s7;s13;s3s4s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.970546 0.000000 7.471816 9.308231 0.000000 6.562583 7.754906 2.320754 0.000000 3.718142 2.323561 7.824906 5.941475 0.000000 1.527117 3.513633 6.272861 5.242672 3.279507 0.000000 1.502995 2.475605 6.987500 5.702846 2.445867 1.517433 0.000000 2.578529 4.971707 4.991816 4.418352 4.472570 1.535466 2.661194 0.000000 2.549670 3.731643 6.867294 5.725843 3.420331 1.528656 2.637022 2.586305 0.000000 3.263271 5.924571 5.419455 5.341791 5.718153 2.518021 3.889298 1.556452 2.977735 0.000000 3.259301 4.958023 7.163496 6.452389 4.959753 2.535389 3.885570 3.018433 1.549192 2.543274 0.000000 3.881542 6.093321 6.047913 5.777846 5.818397 2.957560 4.471500 2.585594 2.558920 1.546899 1.546409 0.000000 3.869423 5.679535 3.770652 2.898562 4.513374 2.530177 3.411657 1.554010 3.204466 2.614305 3.827462 3.238755 0.000000 2.554858 3.400714 6.729933 5.518544 3.156195 2.689047 1.525216 3.173190 4.034634 4.578472 5.211084 5.499976 3.689154 0.000000 2.557186 1.261008 8.094461 6.496491 1.388898 2.631193 1.536961 4.009565 3.025035 5.144122 4.442827 5.384612 4.523654 2.544923 0.000000 5.092056 7.128961 2.408051 2.481511 5.956008 3.920058 4.755806 2.584484 4.641151 3.170626 4.975785 3.984947 1.540426 4.714225 5.975761 0.000000 6.317705 7.968069 1.403207 1.251083 6.427235 5.054891 5.710255 3.925902 5.644538 4.620513 6.131532 5.214551 2.540372 5.532433 6.740286 1.517038 0.000000 2.643971 5.176395 5.083755 4.702833 4.859989 2.154809 2.757525 1.107725 3.504858 2.162913 3.957619 3.508668 2.166033 2.772188 4.268729 2.777514 4.128584 0.000000 2.659492 2.988133 7.883697 6.581754 3.070938 2.165141 2.721547 3.522060 1.104382 3.959242 2.187817 3.512349 4.181429 4.234909 2.573339 5.666495 6.614915 4.301393 0.000000 3.467583 4.264040 6.391466 5.053460 3.320302 2.166970 3.151366 2.901824 1.109550 3.429297 2.188212 2.865621 2.941956 4.394814 3.385034 4.377897 5.133248 3.911303 1.782391 0.000000 4.239814 6.945125 4.793992 5.176467 6.594142 3.485652 4.773392 2.198994 3.997912 1.106974 3.510054 2.195785 2.830511 5.228318 6.102686 2.802334 4.250119 2.535532 5.022647 4.285013 0.000000 2.972021 5.837079 6.342624 6.320450 6.056733 2.781885 3.972980 2.168980 3.354840 1.107867 2.795050 2.171939 3.534326 4.655836 5.246746 4.089467 5.583964 2.400904 4.142482 4.074212 1.775122 0.000000 2.993697 4.846474 7.928511 7.317089 5.346387 2.822274 3.992762 3.419001 2.172485 2.817265 1.107529 2.179721 4.542734 5.315993 4.564213 5.650717 6.926838 4.145212 2.469668 3.089275 3.820575 2.613872 0.000000 4.230741 5.479765 7.760416 6.983495 5.407935 3.489747 4.749986 4.023339 2.185133 3.509242 1.106460 2.194902 4.600623 6.142569 5.048383 5.728425 6.747916 5.016352 2.537783 2.489555 4.361882 3.811541 1.781406 0.000000 4.589320 6.541689 5.426808 5.102719 5.874085 3.383149 4.869051 2.886625 2.857681 2.195167 2.185706 1.109388 2.965551 5.834293 5.699474 3.609694 4.609931 3.900936 3.870597 2.719205 2.534476 3.097163 3.095045 2.503794 0.000000 4.669838 6.964239 6.643632 6.653599 6.864163 3.959227 5.450368 3.534968 3.516686 2.183245 2.188191 1.106652 4.229319 6.470534 6.359978 4.745738 5.982978 4.325141 4.349476 3.872912 2.520163 2.490318 2.495040 2.544159 1.775151 0.000000 3.952552 5.290868 4.039074 2.634804 3.863380 2.708774 3.091417 2.184722 3.519387 3.552306 4.492593 4.185052 1.107071 3.108634 4.061568 2.160494 2.683276 2.518241 4.311414 3.180741 3.855912 4.340569 5.173413 5.245585 3.931601 5.228459 0.000000 4.308565 5.848258 4.046487 2.995246 4.529780 2.811937 3.864129 2.203568 2.917765 2.882469 3.463505 2.938904 1.105834 4.440142 4.711434 2.168787 2.832121 3.094963 3.914456 2.348084 3.171554 3.907692 4.376629 4.014275 2.360941 3.936629 1.768135 0.000000 3.497313 3.824037 6.427227 4.961839 2.925351 3.265246 2.188674 3.644837 4.453588 5.168436 5.764051 6.005920 3.697672 1.105498 2.820648 4.667228 5.191091 3.356024 4.673114 4.551904 5.737023 5.436056 6.039637 6.614483 6.151445 7.041502 2.841190 4.394501 0.000000 2.739057 4.344816 6.152078 5.295555 4.135412 2.838863 2.185171 2.794284 4.339795 4.118443 5.281906 5.283598 3.404331 1.101424 3.508407 4.147119 5.088371 2.061387 4.752615 4.735861 4.596805 4.159757 5.361266 6.301082 5.651895 6.183661 3.005103 4.338950 1.794865 0.000000 2.923117 3.258510 7.753216 6.564087 3.565672 3.508540 2.155220 4.132690 4.785869 5.423187 5.935318 6.354867 4.781455 1.104622 2.773133 5.769309 6.590996 3.638690 4.790361 5.258717 6.104089 5.323198 5.878822 6.858243 6.789721 7.273054 4.208142 5.522854 1.785894 1.782891 0.000000 5.507641 7.756108 2.545995 3.227301 6.719534 4.350902 5.421820 2.934910 4.873241 2.943202 4.863075 3.613176 2.210249 5.556777 6.661081 1.104983 2.135699 3.250012 5.960217 4.650576 2.287001 3.895433 5.534732 5.544208 3.187062 4.167552 3.097151 2.512766 5.636081 4.947720 6.594031 0.000000 5.085144 7.276208 2.705797 3.109092 6.296917 4.177847 4.815337 2.773565 5.180107 3.416116 5.530595 4.556939 2.193915 4.487248 6.169401 1.109296 2.129861 2.508752 6.156115 5.097771 2.965636 4.111546 6.037813 6.403901 4.403989 5.261524 2.585680 3.095614 4.514981 3.716406 5.452023 1.764710 0.000000 4.572481 2.559923 8.680072 6.688233 1.020197 4.226610 3.390908 5.467428 4.162178 6.661708 5.663871 6.641030 5.463247 4.055236 2.080235 6.901341 7.278239 5.877362 3.630002 4.002827 7.559627 6.987298 6.035207 5.971773 6.665474 7.661450 4.795978 5.384410 3.763234 5.081918 4.304768 7.660054 7.278538 0.000000 3.965946 3.242531 6.923174 4.962199 1.019226 3.174001 2.602041 4.089399 3.378102 5.411973 4.912190 5.542605 3.815682 3.134202 2.115844 5.195990 5.522115 4.525823 3.338099 3.025495 6.178185 5.914187 5.466688 5.378376 5.440435 6.630447 3.073248 3.801312 2.681112 3.970565 3.793250 6.003128 5.607258 1.758384 0.000000 8.258058 9.897306 0.996045 2.394761 8.252399 7.019979 7.649612 5.829341 7.563698 6.341365 7.944501 6.889360 4.499300 7.341100 8.657650 3.276091 1.970580 5.939226 8.544613 6.989626 5.759781 7.288936 8.760836 8.483458 6.191298 7.508600 4.609766 4.682464 6.911851 6.834374 8.355090 3.489502 3.590951 9.046495 7.301678 0.000000 C12H19NO4 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 0 222.1326999999999 AuxInfo=1/0/N:14,12,11,10,13,16,9,8,17,15,7,6,5,3,4,2,1/CRV:9.3,10.3,15.1,16.1/rA:36OO1OO1NCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s6;s8;s9;s10s11;s8;s7;s2s5s7;s13;s3s4s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6445876 0.2730119 0.2248769 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= 9870 NPrTT= 49869 LenC2= 9012 LenP2D= 29641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.23D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.833137938469 -822.963162603865 -0.130024665396 -823.052441067785 -0.089278463920 -822.318390470621 0.734050597164 -823.231952579436 -0.913562108815 -823.280660551730 -0.048707972295 -823.284853050604 -0.004192498873 -823.285558644304 -0.000705593700 -823.285644891680 -0.000086247376 -823.285654341503 -0.000009449823 -823.285937640268 -0.000283298765 -823.285938276905 -0.000000636637 -823.285937908921 0.000000367983 -823.285938399269 -0.000000490348 -823.285938410584 -0.000000011315 -823.285938411997 -0.000000001413 -823.285938412170 -0.000000000173 -823.285938412170 0.000000000000 -823.285938412162 0.000000000009 -823.285938412 19 8.193708117644e+02 -4.484570294524e+03 1.561320589237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812813. 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= 21736 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= 9.29D-15 1.00D-09 XBig12= 1.73D+02 5.12D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 1.06D+02 3.35D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 2.11D-01 5.03D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 2.06D-04 1.31D-03. 59 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.41D-08 9.73D-06. 6 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 9.75D-13 1.10D-07. 1 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 3.87D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.863 4.061 142.659 0.732 4.636 121.222 263.182 2.121 231.863 -11.195 30.159 221.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2629.200S 2018-04-12T17:28:13.000+02:00 -18.82132 -18.77956 -18.76610 -18.73725 -14.02800 -10.05060 -10.00840 -9.96859 -9.96270 -9.93028 -9.91721 -9.91339 -9.90316 -9.90111 -9.89843 -9.89667 -9.89490 -1.02773 -0.96658 -0.94769 -0.94317 -0.83287 -0.76742 -0.73089 -0.69361 -0.68308 -0.66875 -0.61350 -0.60065 -0.56183 -0.54714 -0.53625 -0.51936 -0.49124 -0.47983 -0.46109 -0.45521 -0.44304 -0.42833 -0.42078 -0.40782 -0.39124 -0.38673 -0.38454 -0.37606 -0.37195 -0.36661 -0.35590 -0.35178 -0.34366 -0.34284 -0.33547 -0.32755 -0.31636 -0.30935 -0.30444 -0.29426 -0.28787 -0.27632 -0.27335 -0.25087 -0.24577 -0.23489 -0.21533 -0.20024 -0.06319 -0.03168 0.02520 0.02975 0.03787 0.05096 0.06255 0.08608 0.08918 0.09379 0.09744 0.10827 0.11296 0.12113 0.12399 0.13253 0.13673 0.14122 0.15018 0.15319 0.15603 0.16091 0.17163 0.17417 0.18059 0.18885 0.19077 0.19414 0.19641 0.20228 0.21088 0.21869 0.23014 0.23313 0.24180 0.24741 0.25673 0.26353 0.26558 0.27752 0.28361 0.29606 0.30678 0.30983 0.31147 0.33155 0.34564 0.35721 0.36811 0.37312 0.38554 0.39011 0.39370 0.40771 0.41698 0.42555 0.42767 0.43669 0.44094 0.45234 0.46147 0.46693 0.47720 0.48184 0.49148 0.50458 0.51160 0.51336 0.53331 0.54579 0.56580 0.58115 0.58410 0.59352 0.61706 0.63376 0.65096 0.67346 0.70962 0.74022 0.74255 0.76077 0.76595 0.78574 0.80279 0.81347 0.82682 0.84716 0.84972 0.87218 0.88878 0.90318 0.90817 0.93225 0.94505 0.96239 0.97628 0.99356 0.99690 1.02231 1.04969 1.05453 1.07231 1.09275 1.09703 1.11046 1.11670 1.12985 1.15207 1.17335 1.17558 1.18686 1.20190 1.21505 1.23034 1.27976 1.30168 1.34720 1.38584 1.42258 1.44958 1.53012 1.56038 1.67197 1.72107 1.73628 22.35669 22.40977 22.52696 22.56584 22.57089 22.61715 22.62931 22.65096 22.67122 22.67708 22.69911 22.72353 31.43860 41.44165 41.51254 41.55226 41.56474 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.283470 -0.220718 -0.414266 -0.234048 -0.611927 0.328269 0.128649 -0.112230 -0.528807 -0.470937 -0.408657 -0.411763 -0.459677 -0.752765 0.125400 -0.501751 0.171353 0.208172 0.247759 0.206835 0.202942 0.227681 0.224839 0.207966 0.197259 0.210673 0.228937 0.231643 0.215978 0.231142 0.255632 0.264657 0.257802 0.337740 0.320561 0.379127 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 O O O O N C C C C C C C C C C C C -0.283470 -0.220718 -0.035139 -0.234048 0.046374 0.328269 0.128649 0.095942 -0.074213 -0.040314 0.024148 -0.003831 0.000902 -0.050013 0.125400 0.020708 0.171353 0.00000 2.07525442e+00 -2.92422837e-01 -6.34179959e-01 1.61862806e+02 4.06145890e+00 1.42658954e+02 7.32250949e-01 4.63625816e+00 1.21221917e+02 -11.4405 -4.2621 -0.0003 0.0007 0.0010 6.6189 20.0333 31.6339 35.0808 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 19.9950 31.6093 35.0549 49.8231 70.7062 87.1979 110.7823 125.7483 148.3017 162.7337 202.2050 223.6892 240.0688 261.1742 291.2966 313.1151 354.6065 363.0069 412.1991 451.8450 465.6404 480.2856 498.7519 502.6487 515.5799 542.3107 581.8558 594.7247 615.8779 645.0152 681.8419 695.4356 734.9021 765.7306 796.3327 804.3185 834.3397 856.9155 874.5822 883.6844 907.3967 943.1960 990.8273 1006.0867 1028.2827 1040.8385 1044.2872 1067.6584 1076.5947 1081.8782 1100.0584 1117.4838 1130.1022 1141.0468 1155.1667 1183.0305 1229.0113 1232.3846 1251.8652 1267.9692 1275.6843 1279.4249 1309.5398 1321.1059 1325.3951 1330.4718 1340.5698 1345.8174 1354.0224 1372.8290 1388.9358 1401.4361 1438.3199 1453.4432 1457.6310 1465.5166 1468.0208 1473.9605 1478.3457 1483.1896 1593.2465 1643.0033 1664.4256 2971.0868 2974.2768 2979.8936 2986.7547 2988.0044 2989.4135 2995.8282 2997.7280 3031.8704 3038.8340 3041.6075 3049.3631 3058.2659 3065.4452 3078.4696 3105.0854 3508.3480 3510.2344 3663.6946 10.8813 5.9526 5.4299 4.9107 2.1620 3.2200 4.1343 3.6309 1.1087 2.6565 3.2231 3.9628 4.1433 2.7802 3.0250 2.5661 4.0221 3.3381 3.1039 2.5080 3.1767 3.0765 2.3482 1.1715 2.3503 3.1211 1.3284 3.5479 3.1473 1.3442 3.9031 2.7542 5.1276 1.6854 2.1017 2.0244 2.5836 3.3509 2.4806 2.5565 1.7387 2.2128 2.1966 1.8197 2.4411 1.8797 2.3064 2.0094 1.8984 2.0549 1.5716 1.7859 1.9534 2.0785 1.8878 1.4375 1.5268 1.5523 1.5775 1.5195 1.2924 1.2597 1.7423 1.9928 1.7807 1.5851 1.4534 1.6486 1.4790 1.7850 1.2173 2.3987 1.0832 1.1007 1.1051 1.0838 1.0885 1.0683 1.0923 1.0857 1.4030 4.0785 8.1377 1.0634 1.0648 1.0660 1.0643 1.0611 1.0392 1.0651 1.0722 1.0961 1.1017 1.0950 1.0996 1.0996 1.0993 1.0983 1.0989 1.0446 1.0639 1.1044 0.0026 0.0035 0.0039 0.0072 0.0064 0.0144 0.0299 0.0338 0.0144 0.0414 0.0776 0.1168 0.1407 0.1117 0.1512 0.1482 0.2980 0.2592 0.3107 0.3017 0.4058 0.4181 0.3442 0.1744 0.3681 0.5408 0.2650 0.7394 0.7034 0.3295 1.0691 0.7848 1.6316 0.5822 0.7852 0.7716 1.0597 1.4497 1.1179 1.1762 0.8435 1.1598 1.2706 1.0852 1.5208 1.1998 1.4819 1.3495 1.2964 1.4171 1.1206 1.3140 1.4699 1.5945 1.4842 1.1854 1.3588 1.3891 1.4566 1.4394 1.2392 1.2149 1.7603 2.0492 1.8430 1.6532 1.5389 1.7593 1.5977 1.9821 1.3836 2.7757 1.3203 1.3700 1.3834 1.3715 1.3821 1.3675 1.4065 1.4072 2.0983 6.4867 13.2825 5.5305 5.5499 5.5774 5.5939 5.5820 5.4715 5.6324 5.6771 5.9363 5.9944 5.9684 6.0242 6.0597 6.0864 6.1328 6.2424 7.5756 7.7239 8.7342 0.2704 7.4470 5.3898 3.3819 0.6515 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