Gaussian 09 GINC-KIMIK2027 CBGUSER 000025894 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:12,21,20,17,19,16,13,14,15,11,10,18,4,9,5,6,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:35O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s3s7;s6;s3;s9s10;s4;s5;s6;s7;s9;s13;s1s8;s15s17;s14;s16s20;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18694.inp" -scrdir="/scratch/" chk=000025894.chk nprocshared=4 mem=7GB #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 000025894 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 18 3 4 6 8 10 5 12 7 13 9 14 8 15 18 11 16 11 22 23 24 25 26 17 27 20 28 19 29 21 30 19 31 32 33 21 34 35 1.2261 1.4165 1.4184 1.4411 1.4059 1.3975 1.408 1.5017 1.4065 1.4058 1.4193 1.4178 1.4013 1.4056 1.4693 1.3966 1.4054 1.3907 1.0874 1.0885 1.0959 1.0959 1.0835 1.3952 1.0791 1.3976 1.0693 1.3947 1.0872 1.3913 1.0886 1.3909 1.0862 1.1035 1.086 1.3861 1.0865 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 8 2 2 5 4 4 7 2 2 9 5 5 8 3 3 7 6 6 11 3 3 11 9 9 10 4 4 4 24 24 25 5 5 17 6 6 20 7 7 19 9 9 21 13 13 19 1 1 8 15 15 17 14 14 21 16 16 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 6 8 10 10 5 12 12 7 13 13 9 14 14 8 15 15 7 18 18 11 16 16 11 22 22 10 23 23 24 25 26 25 26 26 17 27 27 20 28 28 19 29 29 21 30 30 19 31 31 8 32 32 17 33 33 21 34 34 20 35 35 116.6414 119.1801 124.1785 120.6593 119.9377 119.403 122.9291 123.3524 113.7185 119.1603 121.6649 119.1749 119.2196 124.1962 116.5842 118.9084 119.4493 121.6423 121.7015 119.6749 118.6236 119.9149 120.6466 119.4385 120.9368 122.3743 116.6888 120.8109 120.6993 118.4898 109.0726 109.0465 121.5081 115.3967 100.9905 100.9113 120.811 127.1919 111.997 122.2105 128.3682 109.4213 120.7058 122.0036 117.2905 121.0214 120.5462 118.4324 119.9378 120.1558 119.9064 122.4975 122.0083 115.4942 119.9212 120.0252 120.0536 119.9837 120.1238 119.8924 119.5535 120.1742 120.2723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 8 8 2 2 12 12 2 2 2 5 5 5 4 4 13 13 4 4 7 7 2 2 14 14 2 2 9 9 5 5 15 15 5 5 8 8 3 3 7 7 6 6 16 16 6 6 11 11 3 3 22 22 5 5 27 27 6 6 28 28 7 7 29 29 9 9 30 30 13 13 31 31 14 14 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 5 5 5 5 12 12 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 15 15 15 15 18 18 18 18 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 8 10 8 10 5 12 5 12 9 14 9 14 7 18 7 18 11 22 11 22 7 13 7 13 24 25 26 24 25 26 8 15 8 15 17 27 17 27 11 16 11 16 20 28 20 28 3 18 3 18 19 29 19 29 1 32 1 32 10 23 10 23 21 30 21 30 9 23 9 23 19 31 19 31 21 34 21 34 17 33 17 33 20 35 20 35 15 33 15 33 16 35 16 35 -0.0018 179.9977 179.9962 -0.0043 0.0028 -179.9725 -179.995 0.0296 0.0046 179.9973 -179.9976 -0.0049 0.0057 179.9942 -179.9937 -0.0052 0.0003 -179.861 179.9997 0.1384 -0.0076 179.9985 179.9699 -0.024 -63.5165 63.3133 179.8333 116.5061 -116.6641 -0.1442 0.0111 179.9974 -179.9949 -0.0086 179.9961 -0.0543 0.0022 179.9518 -0.0008 179.9994 -179.994 0.0061 -179.9967 0.0755 -0.0038 -179.9316 -0.0103 -179.999 -179.9963 0.015 0.0076 179.9027 179.9935 -0.1114 89.9736 -90.0967 -90.0375 89.8922 -0.0033 179.9676 179.9966 -0.0326 -0.0086 179.9953 179.9915 -0.0045 0.0036 -179.9679 179.8725 -0.099 0.0054 179.996 -179.9513 0.0393 0.0039 -179.9873 179.9439 -0.0473 0.0 179.9631 -179.8999 0.0632 0.0085 179.9962 -179.9954 -0.0077 -0.0065 -179.9696 -179.9971 0.0398 -0.0061 -179.9937 179.9851 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10707 LenP2D= 35356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.14D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00592 0.00674 0.01572 0.01671 0.01810 0.01861 0.01881 0.01955 0.02000 0.02021 0.02036 0.02054 0.02070 0.02079 0.02109 0.02122 0.02134 0.02157 0.02159 0.02173 0.02177 0.02191 0.02203 0.02210 0.02240 0.02292 0.02510 0.04544 0.06562 0.06942 0.07385 0.12552 0.15345 0.15630 0.15851 0.15940 0.15986 0.15995 0.15997 0.16016 0.16031 0.16045 0.16258 0.16557 0.16731 0.21871 0.21998 0.22095 0.22442 0.22592 0.22691 0.23937 0.24024 0.24243 0.24576 0.25040 0.25553 0.27714 0.31363 0.32341 0.33395 0.34118 0.34141 0.34951 0.34968 0.34985 0.35078 0.35202 0.35251 0.35275 0.35319 0.35520 0.35891 0.36290 0.37146 0.37387 0.37613 0.39789 0.40305 0.40903 0.41440 0.42116 0.42681 0.43668 0.44163 0.44890 0.45469 0.45594 0.45760 0.45973 0.46449 0.46825 0.47545 0.51279 0.55879 0.69425 0.88512 1.03079 RFO step: Lambda=-1.40693746D-07. 1 2 0.00069077 0.00000031 0.00000027 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.39806 2.76048 2.69489 2.79575 2.71513 2.75139 2.72611 2.87855 2.74697 2.71974 2.72178 2.70048 2.73090 2.71891 2.80149 2.73006 2.69427 2.60305 2.06331 2.07174 2.09341 2.07749 2.08570 2.63407 2.06544 2.65683 2.06249 2.63729 2.06184 2.64930 2.07200 2.69829 2.07020 2.10169 2.07043 2.68337 2.07011 2.06942 2.06664 2.06352 2.15240 2.11040 2.05137 2.11806 2.09077 2.13518 2.05337 2.11066 2.10254 2.06934 2.08490 2.15474 2.04080 2.07331 2.06810 2.14120 2.08512 2.06646 2.12983 2.07671 2.10417 2.10089 2.13223 2.08676 2.06261 2.11420 2.06988 2.09775 1.97350 1.94859 1.91336 1.88271 1.86683 1.87447 2.12098 2.08705 2.07458 2.12439 2.09266 2.06449 2.11435 2.06367 2.10499 2.10976 2.07233 2.10067 2.09027 2.09705 2.09582 2.22292 2.05221 2.00717 2.10320 2.08871 2.09128 2.10364 2.08613 2.09328 2.07812 2.10446 2.09999 -0.24492 2.80992 2.93364 -0.29470 0.24086 -2.80400 -2.93972 0.29861 0.29171 -2.76789 -2.81097 0.41261 0.07851 -3.00045 -2.97299 0.23123 0.10269 -2.97725 -3.12606 0.07719 -0.07715 3.02505 2.97219 -0.20880 -1.84279 0.28417 2.35914 1.39357 -2.76266 -0.68768 -0.09099 3.08585 3.08926 -0.01708 -3.08569 0.01867 0.01743 3.12179 -0.08995 3.10858 2.97492 -0.10973 -3.13521 0.06915 0.08645 -2.99237 0.08840 -3.11818 -3.09000 -0.01340 0.00740 3.12893 -3.09749 0.02404 -3.04676 0.14147 0.15916 -2.93580 -0.11014 3.08714 2.97462 -0.11128 0.05341 -3.11944 -3.03045 0.07989 0.10449 -3.09367 -3.09794 -0.01292 -0.00743 3.12366 -3.11205 0.01904 -0.00528 -3.12960 3.07453 -0.04980 0.00275 -3.14089 -3.11831 0.02123 0.03090 3.13503 -3.07892 0.02520 -0.00290 3.14075 -3.13400 0.00965 -0.05522 3.12374 3.06903 -0.03519 0.00012 0.00000 0.00005 0.00007 0.00015 0.00005 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00006 0.00004 -0.00009 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00007 -0.00012 0.00006 0.00003 0.00022 0.00001 -0.00022 -0.00003 -0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00006 -0.00015 0.00022 -0.00001 -0.00002 0.00003 0.00001 0.00008 -0.00010 0.00014 -0.00021 0.00007 0.00003 0.00006 -0.00010 0.00002 0.00005 -0.00007 -0.00001 0.00006 -0.00005 -0.00068 -0.00060 -0.00052 -0.00043 0.00010 0.00011 -0.00008 -0.00007 0.00009 0.00007 0.00027 0.00025 0.00062 0.00037 0.00053 0.00028 0.00041 0.00059 0.00050 0.00068 0.00056 0.00044 0.00054 0.00042 -0.00065 -0.00040 -0.00061 -0.00064 -0.00039 -0.00060 -0.00064 -0.00051 -0.00052 -0.00039 0.00020 0.00014 0.00008 0.00002 0.00029 0.00013 0.00031 0.00015 -0.00015 -0.00015 -0.00017 -0.00017 0.00005 0.00030 -0.00008 0.00017 0.00044 0.00061 0.00057 0.00074 -0.00107 -0.00099 -0.00131 -0.00123 -0.00032 -0.00044 -0.00016 -0.00028 -0.00004 -0.00002 -0.00020 -0.00018 -0.00004 0.00008 -0.00022 -0.00010 0.00020 0.00022 0.00026 0.00027 0.00006 0.00006 0.00006 0.00007 -0.00017 -0.00010 -0.00034 -0.00027 -0.00006 -0.00003 -0.00009 -0.00006 -0.00016 -0.00022 -0.00018 -0.00024 0.00006 0.00003 0.00006 0.00002 2.39822 2.76040 2.69495 2.79585 2.71550 2.75152 2.72613 2.87850 2.74688 2.71980 2.72174 2.70052 2.73109 2.71900 2.80115 2.73007 2.69430 2.60300 2.06326 2.07173 2.09338 2.07746 2.08577 2.63404 2.06540 2.65681 2.06245 2.63727 2.06183 2.64926 2.07200 2.69831 2.07020 2.10164 2.07044 2.68340 2.07011 2.06942 2.06660 2.06351 2.15244 2.11042 2.05132 2.11810 2.09080 2.13512 2.05339 2.11067 2.10251 2.06935 2.08486 2.15481 2.04078 2.07338 2.06813 2.14111 2.08493 2.06650 2.13000 2.07675 2.10421 2.10081 2.13223 2.08658 2.06278 2.11418 2.06985 2.09782 1.97339 1.94865 1.91339 1.88293 1.86684 1.87425 2.12094 2.08702 2.07464 2.12439 2.09267 2.06448 2.11429 2.06351 2.10521 2.10975 2.07231 2.10070 2.09029 2.09713 2.09572 2.22306 2.05200 2.00724 2.10323 2.08877 2.09119 2.10366 2.08618 2.09321 2.07811 2.10453 2.09994 -0.24560 2.80932 2.93313 -0.29513 0.24095 -2.80390 -2.93980 0.29854 0.29180 -2.76782 -2.81070 0.41286 0.07913 -3.00009 -2.97246 0.23151 0.10310 -2.97666 -3.12556 0.07786 -0.07659 3.02549 2.97273 -0.20838 -1.84344 0.28377 2.35854 1.39293 -2.76305 -0.68828 -0.09163 3.08534 3.08875 -0.01747 -3.08549 0.01881 0.01751 3.12181 -0.08967 3.10871 2.97523 -0.10957 -3.13536 0.06900 0.08629 -2.99254 0.08844 -3.11789 -3.09009 -0.01323 0.00784 3.12954 -3.09692 0.02478 -3.04783 0.14049 0.15784 -2.93703 -0.11045 3.08670 2.97447 -0.11156 0.05337 -3.11946 -3.03065 0.07971 0.10446 -3.09358 -3.09816 -0.01302 -0.00723 3.12387 -3.11179 0.01931 -0.00522 -3.12954 3.07459 -0.04973 0.00258 -3.14100 -3.11865 0.02095 0.03084 3.13499 -3.07901 0.02514 -0.00306 3.14052 -3.13417 0.00941 -0.05517 3.12377 3.06908 -0.03517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000021 0.004000 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671337e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 18 3 4 6 8 10 5 12 7 13 9 14 8 15 18 11 16 11 22 23 24 25 26 17 27 20 28 19 29 21 30 19 31 32 33 21 34 35 1.269 1.4608 1.4261 1.4794 1.4368 1.456 1.4426 1.5233 1.4536 1.4392 1.4403 1.429 1.4451 1.4388 1.4825 1.4447 1.4257 1.3775 1.0919 1.0963 1.1078 1.0994 1.1037 1.3939 1.093 1.4059 1.0914 1.3956 1.0911 1.402 1.0965 1.4279 1.0955 1.1122 1.0956 1.42 1.0955 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 3 4 2 2 8 2 2 5 4 4 7 2 2 9 5 5 8 3 3 7 6 6 11 3 3 11 9 9 10 4 4 4 24 24 25 5 5 17 6 6 20 7 7 19 9 9 21 13 13 19 1 1 8 15 15 17 14 14 21 16 16 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 6 8 10 10 5 12 12 7 13 13 9 14 14 8 15 15 7 18 18 11 16 16 11 22 22 10 23 23 24 25 26 25 26 26 17 27 27 20 28 28 19 29 29 21 30 30 19 31 31 8 32 32 17 33 33 21 34 34 20 35 35 118.4098 118.2307 123.3232 120.9171 117.5348 121.3559 119.7921 122.3368 117.6492 120.9318 120.4664 118.5644 119.4562 123.4576 116.9293 118.7921 118.4934 122.6819 119.4686 118.3996 122.0303 118.9866 120.5602 120.3721 122.168 119.5624 118.1787 121.1348 118.5956 120.1924 113.0733 111.6457 109.6275 107.8716 106.9617 107.3994 121.523 119.5789 118.8644 121.7183 119.9004 118.2867 121.1433 118.2393 120.6073 120.8804 118.7356 120.3596 119.7639 120.1519 120.0815 127.3639 117.5828 115.0026 120.5043 119.674 119.8216 120.5296 119.5267 119.9363 119.0674 120.5769 120.3207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 8 8 2 2 12 12 2 2 2 5 5 5 4 4 13 13 4 4 7 7 2 2 14 14 2 2 9 9 5 5 15 15 5 5 8 8 3 3 7 7 6 6 16 16 6 6 11 11 3 3 22 22 5 5 27 27 6 6 28 28 7 7 29 29 9 9 30 30 13 13 31 31 14 14 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 5 5 5 5 12 12 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 15 15 15 15 18 18 18 18 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 8 10 8 10 5 12 5 12 9 14 9 14 7 18 7 18 11 22 11 22 7 13 7 13 24 25 26 24 25 26 8 15 8 15 17 27 17 27 11 16 11 16 20 28 20 28 3 18 3 18 19 29 19 29 1 32 1 32 10 23 10 23 21 30 21 30 9 23 9 23 19 31 19 31 21 34 21 34 17 33 17 33 20 35 20 35 15 33 15 33 16 35 16 -14.0328 160.9965 168.0854 -16.8853 13.8 -160.6576 -168.4335 17.1089 16.7135 -158.5887 -161.0568 23.6411 4.4982 -171.9133 -170.3398 13.2486 5.8836 -170.5837 -179.1102 4.4226 -4.4204 173.3225 170.2938 -11.9633 -105.5839 16.2817 135.169 79.8457 -158.2887 -39.4014 -5.2132 176.8063 177.0018 -0.9786 -176.7969 1.0696 0.9987 178.8652 -5.154 178.1086 170.4506 -6.2868 -179.6343 3.9618 4.9535 -171.4504 5.0648 -178.6588 -177.0441 -0.7677 0.4239 179.2747 -177.4732 1.3776 -174.5663 8.1059 9.119 -168.2088 -6.3103 176.8803 170.4334 -6.376 3.0602 -178.7308 -173.6319 4.5771 5.9871 -177.254 -177.4989 -0.74 -0.4258 178.9724 -178.3072 1.0911 -0.3025 -179.3129 176.1573 -2.8531 0.1574 -179.96 -178.6662 1.2163 1.7707 179.6238 -176.4092 1.4439 -0.166 179.9516 -179.5647 0.5529 -3.164 178.9773 175.8424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85912 0.98236 0.85481 0.96258 1.22249 1.18623 0.33468 0.34942 0.26541 1.17423 0.81364 0.74676 0.46864 0.92412 0.92586 0.79897 -0.11854 -0.06089 0.20929 1.17424 0.81367 0.75412 0.41465 0.93401 0.93977 0.78753 -0.10857 -0.31767 0.21862 1.17433 0.81369 0.75190 0.40841 0.92980 0.90674 0.76192 -0.03619 -0.09128 0.20404 1.17424 0.81364 0.75435 0.41286 0.93933 0.93037 0.79298 -0.06959 -0.21109 0.21164 1.17427 0.81368 0.75132 0.45291 0.92170 0.92933 0.78607 -0.10733 -0.09794 0.21166 1.17424 0.81365 0.75502 0.42529 0.94089 0.93320 0.78787 -0.09408 -0.27287 0.21182 1.17420 0.81364 0.75260 0.38627 0.93246 0.91420 0.81165 0.21379 -0.02339 0.21747 1.17425 0.81374 0.75837 0.37903 0.94084 0.93614 0.78071 -0.17839 -0.28941 0.19890 1.17429 0.81390 0.74687 0.58769 0.93973 0.94268 0.76573 0.12690 0.14188 0.24202 1.17433 0.81390 0.74975 0.57986 0.94444 0.93724 0.75485 0.23776 0.11984 0.24672 1.17409 0.81417 0.72002 0.75241 0.95226 0.89397 0.92349 0.29345 0.18735 0.22398 1.17432 0.81393 0.75280 0.53068 0.93126 0.94879 0.75895 0.09534 0.17366 0.24065 1.17431 0.81388 0.75496 0.52183 0.93894 0.95288 0.75133 0.01799 0.12754 0.25510 1.17432 0.81394 0.75086 0.55779 0.92559 0.95006 0.76330 0.03734 0.20440 0.23933 1.17434 0.81394 0.75152 0.56274 0.92767 0.94503 0.76104 0.08890 0.19843 0.24764 1.17437 0.81404 0.75429 0.52643 0.93771 0.93604 0.75462 0.06852 0.08945 0.24551 1.17454 0.81371 0.79442 0.50022 0.68853 0.89743 0.93256 0.16820 0.13947 0.10879 1.17437 0.81406 0.75521 0.52561 0.94992 0.92602 0.75185 0.15127 -0.02265 0.24046 1.17436 0.81402 0.75272 0.53188 0.93655 0.94001 0.75551 0.05961 0.12261 0.24568 1.17436 0.81407 0.75450 0.52681 0.94964 0.93019 0.75334 0.14941 -0.04392 0.23618 0.52063 0.22495 0.51945 0.23439 0.51275 0.24320 0.51294 0.24471 0.52359 0.20832 0.52467 0.24006 0.52724 0.21631 0.52077 0.22455 0.52009 0.23292 0.52101 0.24276 0.51885 0.28666 0.52045 0.24118 0.52147 0.24435 0.52119 0.24316 1.1061 2.8607 -1.7615 3.5370 -105.4053 -112.9400 -128.3589 -7.1070 4.4253 7.8666 10.1628 2.6280 -12.7908 -7.1070 4.4253 7.8666 5.0820 39.0554 0.7393 28.4992 13.6666 -7.6994 -1.9846 -4.6562 -20.0228 -13.8260 -5031.9491 -2275.6137 -180.2260 -65.2211 22.1094 -140.3501 69.5553 -4.6620 -10.7745 -1252.7069 -1101.1992 -441.9195 40.1698 43.3531 8.4765 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 0 256.21339999999987 AuxInfo=1/0/N:12,21,20,17,19,16,13,14,15,11,10,18,4,9,5,6,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:35O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s3s7;s6;s3;s9s10;s4;s5;s6;s7;s9;s13;s1s8;s15s17;s14;s16s20;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.976248 0.000000 3.711142 1.460782 0.000000 5.268909 1.426077 2.479886 0.000000 4.474395 2.481752 2.854345 1.442598 0.000000 6.215199 1.479445 2.523329 2.557448 3.855317 0.000000 3.031971 2.899940 2.489109 2.519907 1.453633 4.367860 0.000000 2.468099 2.520911 1.436786 2.893563 2.494991 3.842615 1.445132 0.000000 6.452237 2.521697 2.902486 3.827203 5.000670 1.440304 5.219896 4.337563 0.000000 4.163708 2.494028 1.455971 3.769851 4.293154 2.859187 3.828065 2.522158 2.458138 0.000000 5.535652 2.870334 2.480488 4.266938 5.138114 2.485622 4.965787 3.788374 1.444687 1.377474 0.000000 6.742079 2.584166 3.879076 1.523261 2.537892 3.077002 3.883662 4.397969 4.434298 5.004952 5.208307 0.000000 5.403962 3.797321 4.293459 2.501574 1.439222 5.042925 2.486980 3.801621 6.296540 5.729893 6.544627 2.893855 0.000000 7.439877 2.561652 3.832276 3.089565 4.475177 1.429032 5.285680 5.026459 2.445593 4.268584 3.763840 2.992883 5.390825 0.000000 2.853742 4.334471 3.825594 3.815509 2.485691 5.797252 1.438788 2.530610 6.632873 5.049143 6.281208 5.019242 2.828259 6.663480 0.000000 7.821608 3.833536 4.323435 5.024784 6.298590 2.489056 6.617099 5.755598 1.425744 3.747696 2.490530 5.348855 7.521922 2.816134 8.035069 0.000000 5.292301 4.949319 5.152153 3.783504 2.472256 6.287075 2.864502 4.308583 7.470529 6.571688 7.551240 4.285587 1.393889 6.715963 2.451438 8.754515 0.000000 1.268999 3.856603 2.507639 4.374886 3.872655 5.009350 2.560990 1.482484 5.187509 2.914978 4.285926 5.878487 5.046726 6.275815 3.008697 6.552941 5.265394 0.000000 4.164303 5.162179 4.957287 4.296796 2.855252 6.602406 2.468756 3.802367 7.611296 6.278643 7.432700 5.178372 2.440866 7.265154 1.395595 8.977136 1.427874 4.403739 0.000000 8.631081 3.848286 4.978008 4.481110 5.878428 2.476156 6.651922 6.271610 2.823903 5.103605 4.262870 4.235685 6.773080 1.405933 8.041755 2.432318 8.108504 7.421661 8.669464 0.000000 8.813443 4.357492 5.188776 5.295821 6.673997 2.878582 7.237254 6.591954 2.459674 4.905888 3.775194 5.274952 7.733674 2.453827 8.660795 1.401951 9.041273 7.555618 9.451617 1.419980 0.000000 3.704006 3.483640 2.209217 4.644500 4.928863 3.950747 4.180684 2.757533 3.435602 1.091857 2.123684 5.950897 6.341719 5.358414 5.194375 4.607003 7.015286 2.572911 6.517030 6.156529 5.854700 0.000000 6.114991 3.963570 3.472964 5.350754 6.197167 3.471417 5.935273 4.669881 2.192065 2.149014 1.096316 6.248929 7.609635 4.632646 7.193408 2.706258 8.585079 4.918377 8.397383 4.885439 4.103075 2.444492 0.000000 7.335740 3.248060 4.575307 2.206843 3.018741 3.585899 4.403411 5.036623 5.010424 5.740864 5.908299 1.107783 3.075117 3.132290 5.423779 5.804154 4.406028 6.508497 5.426633 4.292733 5.520081 6.714383 6.960734 0.000000 7.319175 2.716041 4.093262 2.182736 3.442982 2.707648 4.655651 4.899285 3.936472 4.959726 4.883295 1.099361 3.959977 2.457579 5.899844 4.653954 5.347311 6.343222 6.180780 3.506728 4.484219 5.961798 5.845783 1.784169 0.000000 6.956752 3.371617 4.478634 2.160544 2.689217 4.027095 4.063704 4.777209 5.300336 5.637718 5.947724 1.103704 2.648677 4.037768 5.011271 6.242937 3.947277 6.225266 4.968332 5.220043 6.213254 6.492719 6.963655 1.777281 1.775507 0.000000 6.457662 4.141604 4.932968 2.726043 2.195213 5.169742 3.479842 4.685001 6.517966 6.337537 6.976991 2.503344 1.092985 5.249437 3.920874 7.618923 2.146730 6.017031 3.426838 6.562746 7.645995 7.060252 8.054730 2.464369 3.568940 2.104393 0.000000 7.590011 2.804588 4.193998 2.832061 4.125856 2.188222 5.134803 5.169248 3.440906 4.926158 4.651057 2.447246 4.804612 1.091422 6.418424 3.904395 6.132286 6.517128 6.832856 2.149923 3.429100 6.005971 5.595436 2.251199 2.158578 3.515159 4.522683 0.000000 2.066411 4.971986 4.172409 4.691883 3.467925 6.403985 2.178559 2.747368 7.063868 5.184512 6.508259 5.993797 3.919193 7.388792 1.091081 8.477382 3.444678 2.639271 2.165346 8.728912 9.226047 5.106698 7.318206 6.434476 6.812421 6.026032 5.011895 7.244339 0.000000 8.208046 4.696862 4.937449 5.965161 7.174907 3.472321 7.350685 6.344420 2.176716 4.067908 2.699845 6.370057 8.453823 3.912102 8.742129 1.096454 9.645285 6.950456 9.769611 3.432306 2.172909 4.732280 2.451246 6.876188 5.666828 7.221806 8.611254 4.999562 9.085318 0.000000 6.285699 5.917779 6.219664 4.662170 3.463852 7.192583 3.959963 5.404074 8.433396 7.646073 8.589405 4.901005 2.162655 7.487355 3.440258 9.675250 1.095504 6.335622 2.192497 8.852921 9.868462 8.105962 9.633448 4.879476 5.971228 4.430961 2.471868 6.803543 4.346711 10.599708 0.000000 2.038201 4.098271 2.653109 4.920199 4.688398 4.987644 3.511056 2.197365 4.866322 2.487551 3.770014 6.410428 5.966899 6.313141 4.100867 6.134414 6.303445 1.112168 5.495207 7.311560 7.250599 1.861943 4.215940 7.053037 6.725785 6.871098 6.876479 6.715173 3.716630 6.382491 7.384783 0.000000 4.546970 6.232651 5.935100 5.392236 3.950866 7.677816 3.458440 4.686704 8.655097 7.199592 8.406607 6.241266 3.430532 8.346926 2.159175 10.031582 2.189792 5.043602 1.095625 9.749778 10.528540 7.335876 9.338327 6.446595 7.255042 5.975247 4.325757 7.898182 2.493640 10.801297 2.521848 6.141139 0.000000 9.554571 4.726337 5.943732 5.144647 6.518445 3.460902 7.416409 7.172526 3.918353 6.166472 5.355014 4.652565 7.248059 2.166729 8.763326 3.425462 8.590308 8.372281 9.271618 1.095455 2.183779 7.226836 5.961730 4.488264 3.936429 5.601112 6.898613 2.463487 9.510485 4.339981 9.240542 8.311223 10.341747 0.000000 9.847770 5.452416 6.255250 6.367411 7.756250 3.973533 8.331448 7.665650 3.454520 5.875222 4.660420 6.251128 8.785538 3.445200 9.753789 2.174084 10.105101 8.584530 10.539561 2.187605 1.095089 6.767902 4.802626 6.437957 5.405908 7.166177 8.648782 4.328297 10.310535 2.513307 10.910540 8.219893 11.616846 2.519719 0.000000 0.5979885 0.2259196 0.1671989 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10657 LenP2D= 35066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.82D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -844.286132164721 -844.387709781100 -0.101577616379 -844.469253002770 -0.081543221670 -843.842515238758 0.626737764012 -844.525454734394 -0.682939495635 -844.577535072196 -0.052080337802 -844.583279581126 -0.005744508931 -844.583943893316 -0.000664312190 -844.583989274314 -0.000045380998 -844.583998043539 -0.000008769225 -844.583998659423 -0.000000615883 -844.584229509564 -0.000230850142 -844.584229986135 -0.000000476571 -844.584229809635 0.000000176500 -844.584230057121 -0.000000247486 -844.584230064293 -0.000000007172 -844.584230064694 -0.000000000401 -844.584230064815 -0.000000000121 -844.584230064842 -0.000000000026 -844.584230064846 -0.000000000004 -844.584230065 20 8.419068465134e+02 -4.990015853828e+03 1.790397756364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35183639e-01 1.12548481e+00 -6.93044535e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012336373 -0.030689813 0.032585648 -0.011324244 0.027596370 0.000862852 -0.026774591 -0.002408694 0.000495263 0.003243499 0.023260093 0.001781065 0.013540490 0.009324114 -0.000035341 0.001728404 0.019320436 0.001247632 -0.005206617 -0.018432353 -0.000288392 0.008816433 0.005660162 -0.003127909 0.015071944 0.010275018 0.001117393 0.041846356 -0.027926689 -0.002516688 -0.032175567 -0.033215385 -0.002757517 0.013089366 0.009197683 0.000616186 -0.037497500 0.014388243 0.000437714 0.021057270 0.009811961 0.000972892 -0.029656432 0.001562614 -0.001578781 0.014599786 0.000493104 0.000226439 0.010884850 0.017770815 0.001366061 0.005704124 0.010718577 -0.021009356 -0.008671668 -0.027552154 -0.002147897 -0.005448158 0.005963147 0.000252266 0.018203866 -0.013479127 -0.000594056 -0.006161474 -0.002970088 0.000755039 0.005199465 -0.002276825 -0.000060751 0.013794409 0.002290994 -0.000997502 0.013810675 0.002128917 0.001699297 -0.019116378 -0.004971244 -0.000473778 0.011820030 0.003307622 0.000425712 -0.014884950 0.001055094 -0.000137294 0.001221053 -0.006652742 0.000629789 -0.000182068 -0.006378022 -0.000337818 -0.003032864 0.005479079 0.000351121 -0.003049079 -0.006345127 -0.010051264 -0.006309182 -0.001915228 -0.000179980 0.001099287 0.006021374 0.000392845 0.007095843 -0.000411928 0.000079108 0.041846356 0.013119808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.633292987188 -844.633314480289 -0.000021493101 -844.633314210058 0.000000270231 -844.633314671233 -0.000000461175 -844.633314770253 -0.000000099019 -844.633314793576 -0.000000023323 -844.633314794067 -0.000000000491 -844.633314794120 -0.000000000053 -844.633314794161 -0.000000000041 -844.633314794177 -0.000000000016 -844.633314794 10 8.402791560805e+02 -4.935016700792e+03 1.763817618874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.751807 -9.975689 -9.940958 -9.940115 -9.935053 -9.932628 -9.928425 -9.928083 -9.926524 -9.924731 -9.920561 -9.918475 -9.918368 -9.918222 -9.917892 -9.917321 -9.913301 -9.912466 -9.910731 -9.905074 -9.899836 -0.939968 -0.819278 -0.795632 -0.766444 -0.745305 -0.728300 -0.702604 -0.685945 -0.665748 -0.663774 -0.647406 -0.591184 -0.577554 -0.568086 -0.560306 -0.543595 -0.510573 -0.506076 -0.474291 -0.459259 -0.456391 -0.444859 -0.427878 -0.416422 -0.404869 -0.402294 -0.396159 -0.393627 -0.379599 -0.378116 -0.371748 -0.369931 -0.360887 -0.353734 -0.348940 -0.341756 -0.341112 -0.327894 -0.321507 -0.311940 -0.308831 -0.300502 -0.293390 -0.278628 -0.260732 -0.246684 -0.234364 -0.212075 -0.193948 -0.191443 -0.116642 -0.077171 -0.063722 -0.045931 -0.033302 0.002735 0.009181 0.055119 0.076644 0.088078 0.093544 0.103181 0.106382 0.112245 0.118175 0.121130 0.129105 0.130304 0.133095 0.144178 0.148669 0.154491 0.164040 0.168018 0.178814 0.188835 0.195606 0.202615 0.205651 0.212882 0.216174 0.222728 0.228091 0.232063 0.240689 0.244218 0.257255 0.259960 0.265622 0.267663 0.277439 0.281192 0.286594 0.290510 0.299881 0.305390 0.308893 0.316396 0.329477 0.331679 0.336593 0.339378 0.346532 0.352528 0.353513 0.357530 0.361544 0.362007 0.369241 0.373852 0.377606 0.382943 0.383046 0.387094 0.390318 0.394768 0.400624 0.405193 0.408408 0.415134 0.416224 0.426271 0.433179 0.444009 0.450260 0.458686 0.469115 0.478815 0.488096 0.497733 0.504420 0.512125 0.521910 0.529768 0.546362 0.547258 0.551523 0.567130 0.577452 0.590740 0.597590 0.608407 0.618409 0.619994 0.632324 0.643506 0.654746 0.668676 0.684386 0.700222 0.703101 0.725580 0.735753 0.761875 0.779349 0.804143 0.816736 0.835396 0.861925 0.888932 0.908224 0.912536 0.922361 0.935817 0.939387 0.952571 0.965593 0.982669 0.986481 0.994384 1.000937 1.012993 1.031483 1.051100 1.094409 1.109609 1.113803 1.143858 1.150933 1.159094 1.187526 1.204419 1.214043 1.234468 1.243194 1.249031 1.252911 1.268816 1.284918 1.340242 1.361767 1.387737 1.423987 1.465173 1.484019 1.739937 22.245173 22.424858 22.472284 22.523579 22.538379 22.564134 22.575071 22.588166 22.612075 22.636374 22.647096 22.672907 22.683533 22.703140 22.737453 22.757655 22.769283 22.778367 22.786308 22.817654 41.555786 29.117193 15.955056 15.954651 15.953865 15.953382 15.953492 15.953399 15.953038 15.952919 15.952909 15.953335 15.955009 15.953573 15.954820 15.955026 15.954028 15.954803 15.954097 15.955189 15.954944 15.953283 2.650551 1.469721 1.488814 1.506964 1.517333 1.577349 1.599660 1.622332 1.671579 1.577383 1.559335 1.514772 1.506384 1.617378 1.464650 1.506147 1.300048 1.481268 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85914 0.97563 0.87138 1.08928 1.31866 0.95269 0.23660 0.43370 0.36486 1.17433 0.81371 0.74337 0.52554 0.90501 0.91096 0.78631 -0.07350 -0.13287 0.23799 1.17438 0.81372 0.75102 0.50840 0.92238 0.90732 0.75490 -0.07652 -0.24542 0.19007 1.17443 0.81371 0.75346 0.45886 0.91876 0.89976 0.73516 0.06828 -0.02150 0.19292 1.17433 0.81374 0.74862 0.49293 0.91339 0.91578 0.78025 -0.07965 -0.24926 0.21284 1.17434 0.81374 0.74776 0.49402 0.90317 0.90391 0.79415 -0.09665 -0.01934 0.14614 1.17436 0.81371 0.75157 0.49451 0.92639 0.90732 0.76265 -0.09605 -0.18265 0.20053 1.17430 0.81379 0.74331 0.50144 0.90818 0.90404 0.80013 -0.01037 -0.07355 0.24913 1.17434 0.81381 0.75409 0.45260 0.92493 0.90337 0.78330 -0.17784 -0.20658 0.16919 1.17434 0.81396 0.74831 0.56198 0.92768 0.92055 0.77566 0.14047 0.13918 0.22807 1.17438 0.81393 0.75179 0.57655 0.94136 0.90765 0.76338 0.21498 0.12340 0.23556 1.17417 0.81424 0.71972 0.75942 0.94639 0.87454 0.91680 0.27917 0.16342 0.22526 1.17436 0.81397 0.75071 0.56464 0.92455 0.93269 0.76204 0.05402 0.17120 0.25937 1.17437 0.81396 0.75270 0.55206 0.93140 0.89844 0.78704 0.05725 0.17531 0.21471 1.17437 0.81394 0.75394 0.57489 0.90391 0.97817 0.73418 0.05941 0.17973 0.22705 1.17438 0.81398 0.75172 0.57058 0.91712 0.91836 0.77788 0.09520 0.18744 0.23711 1.17441 0.81409 0.75392 0.54523 0.92768 0.92858 0.75036 0.05321 0.07920 0.23923 1.17458 0.81386 0.78658 0.49569 0.88252 0.94215 0.67365 0.09439 0.15907 0.18606 1.17442 0.81408 0.75523 0.54448 0.94349 0.91530 0.74366 0.15518 -0.03559 0.24203 1.17440 0.81412 0.75377 0.53627 0.92022 0.90336 0.78327 0.01071 0.13897 0.22656 1.17441 0.81413 0.75399 0.54249 0.94164 0.89165 0.77402 0.14348 0.01019 0.20332 0.51725 0.25024 0.51526 0.24590 0.50688 0.26225 0.51096 0.20929 0.51007 0.24395 0.51939 0.22819 0.52007 0.21640 0.50566 0.17795 0.51587 0.24009 0.51604 0.25375 0.51976 0.30404 0.51558 0.25070 0.51594 0.25266 0.51565 0.25049 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.234473 0.109155 0.299746 0.006158 0.277029 0.138761 0.247663 -0.010408 0.408781 -0.430198 -0.502975 -0.873127 -0.407537 -0.357234 -0.399599 -0.443754 -0.265902 -0.208565 -0.252269 -0.261654 -0.249327 0.232517 0.238844 0.230875 0.279753 0.245975 0.252419 0.263528 0.316390 0.244041 0.230208 0.176203 0.233718 0.231399 0.233860 0.00000 1.41341287e+00 1.36214463e+00 8.97344510e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5925 3.4622 0.0228 4.9894 -113.0842 -114.0382 -126.6145 -14.6259 -0.9744 3.3757 4.8281 3.8741 -8.7022 -14.6259 -0.9744 3.3757 66.2645 25.3990 8.3043 50.5647 47.0125 15.4186 4.9973 -8.0384 1.6097 14.0944 -5320.7681 -2266.2393 -247.8852 -242.7693 -20.4654 -231.6666 -41.5353 10.2321 -86.7564 -1417.5245 -1124.7984 -424.3016 31.4635 5.3058 9.6591 0 -844.6333148 4.74E-9 4.122E-5 3.5895489,2.8803239,-6.4698728,-10.8740033,-0.7244501,2.50975 C01 [X(C20H14O1)] 1.4134129 1.3621446 0.0089734 @ -0.000115262 -0.000058083 -0.000001008 -0.000013920 -0.000036342 0.000009691 0.000088361 0.000076987 -0.000014926 -0.000001882 0.000017197 0.000000812 -0.000012897 -0.000038459 -0.000015582 0.000013044 -0.000007304 0.000003145 0.000023900 0.000101731 -0.000002553 -0.000135669 -0.000197712 0.000020517 -0.000023143 0.000006820 0.000011531 0.000077788 -0.000045510 -0.000011631 -0.000021373 -0.000008642 0.000002570 0.000009171 -0.000000913 0.000042991 -0.000021506 0.000035751 -0.000004706 0.000018930 0.000014533 0.000009548 -0.000073219 0.000003861 -0.000003803 0.000013203 -0.000000537 0.000008170 0.000021708 0.000014815 0.000007317 0.000151589 0.000153581 -0.000008113 0.000019585 -0.000001240 -0.000010565 -0.000009923 -0.000004094 0.000006303 0.000004881 -0.000025451 -0.000006197 -0.000010735 0.000030277 -0.000009111 0.000000825 0.000001422 -0.000003049 -0.000011551 -0.000009934 -0.000000194 -0.000008198 -0.000002817 -0.000015845 0.000005047 0.000008957 -0.000021728 0.000005200 -0.000009693 0.000006796 0.000028498 -0.000021016 -0.000005787 0.000019991 0.000006305 0.000008924 -0.000004129 -0.000009656 0.000001591 -0.000003539 0.000004088 -0.000006950 -0.000040875 0.000000643 -0.000006394 -0.000003003 0.000016521 -0.000002315 0.000007994 -0.000009756 0.000003765 0.000001107 -0.000006329 0.000006785 256.21339999999987 AuxInfo=1/0/N:12,21,20,17,19,16,13,14,15,11,10,18,4,9,5,6,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:35O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s3s7;s6;s3;s9s10;s4;s5;s6;s7;s9;s13;s1s8;s15s17;s14;s16s20;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000025894 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C20H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:12,21,20,17,19,16,13,14,15,11,10,18,4,9,5,6,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:35O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s3s7;s6;s3;s9s10;s4;s5;s6;s7;s9;s13;s1s8;s15s17;s14;s16s20;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20293.inp" -scrdir="/scratch/" chk=000025894-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 000025894 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000194 0.000053 0.015082 0.003515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.2866166194 238 560 238 71 71 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 35 35 35 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 0 256.21339999999987 AuxInfo=1/0/N:12,21,20,17,19,16,13,14,15,11,10,18,4,9,5,6,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:35O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s3s7;s6;s3;s9s10;s4;s5;s6;s7;s9;s13;s1s8;s15s17;s14;s16s20;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.976248 0.000000 3.711142 1.460782 0.000000 5.268909 1.426077 2.479886 0.000000 4.474395 2.481752 2.854345 1.442597 0.000000 6.215200 1.479446 2.523330 2.557448 3.855317 0.000000 3.031971 2.899939 2.489108 2.519906 1.453633 4.367860 0.000000 2.468100 2.520910 1.436785 2.893562 2.494991 3.842614 1.445132 0.000000 6.452237 2.521698 2.902486 3.827203 5.000670 1.440304 5.219895 4.337563 0.000000 4.163708 2.494028 1.455972 3.769851 4.293155 2.859187 3.828065 2.522157 2.458138 0.000000 5.535653 2.870334 2.480489 4.266938 5.138114 2.485622 4.965787 3.788374 1.444686 1.377474 0.000000 6.742080 2.584166 3.879077 1.523262 2.537892 3.077002 3.883662 4.397969 4.434299 5.004953 5.208308 0.000000 5.403962 3.797321 4.293459 2.501574 1.439223 5.042925 2.486981 3.801621 6.296541 5.729893 6.544627 2.893856 0.000000 7.439877 2.561652 3.832276 3.089565 4.475177 1.429031 5.285679 5.026458 2.445593 4.268583 3.763839 2.992883 5.390825 0.000000 2.853742 4.334471 3.825594 3.815508 2.485691 5.797252 1.438788 2.530611 6.632873 5.049144 6.281208 5.019242 2.828258 6.663480 0.000000 7.821608 3.833537 4.323435 5.024784 6.298591 2.489057 6.617099 5.755598 1.425744 3.747697 2.490530 5.348856 7.521923 2.816133 8.035069 0.000000 5.292301 4.949319 5.152153 3.783504 2.472256 6.287075 2.864502 4.308583 7.470529 6.571688 7.551240 4.285586 1.393889 6.715963 2.451437 8.754515 0.000000 1.268999 3.856603 2.507640 4.374886 3.872656 5.009351 2.560990 1.482485 5.187509 2.914979 4.285927 5.878488 5.046726 6.275815 3.008697 6.552942 5.265394 0.000000 4.164303 5.162179 4.957287 4.296796 2.855252 6.602406 2.468756 3.802367 7.611296 6.278643 7.432700 5.178373 2.440866 7.265155 1.395595 8.977136 1.427874 4.403739 0.000000 8.631080 3.848286 4.978008 4.481110 5.878427 2.476156 6.651921 6.271609 2.823904 5.103604 4.262870 4.235684 6.773080 1.405933 8.041755 2.432318 8.108504 7.421661 8.669464 0.000000 8.813443 4.357492 5.188775 5.295821 6.673996 2.878582 7.237254 6.591954 2.459674 4.905887 3.775193 5.274952 7.733674 2.453827 8.660795 1.401951 9.041272 7.555618 9.451617 1.419980 0.000000 3.704006 3.483639 2.209216 4.644499 4.928862 3.950747 4.180683 2.757532 3.435602 1.091857 2.123685 5.950897 6.341719 5.358414 5.194375 4.607004 7.015285 2.572911 6.517030 6.156528 5.854700 0.000000 6.114991 3.963570 3.472964 5.350753 6.197166 3.471417 5.935272 4.669880 2.192065 2.149013 1.096315 6.248929 7.609634 4.632645 7.193408 2.706258 8.585078 4.918377 8.397383 4.885439 4.103075 2.444492 0.000000 7.335740 3.248060 4.575306 2.206843 3.018741 3.585899 4.403410 5.036622 5.010424 5.740863 5.908299 1.107782 3.075117 3.132290 5.423778 5.804154 4.406028 6.508497 5.426633 4.292732 5.520080 6.714382 6.960733 0.000000 7.319175 2.716041 4.093262 2.182737 3.442981 2.707648 4.655650 4.899285 3.936473 4.959726 4.883295 1.099361 3.959977 2.457579 5.899844 4.653954 5.347310 6.343222 6.180779 3.506728 4.484218 5.961797 5.845782 1.784169 0.000000 6.956753 3.371617 4.478634 2.160545 2.689218 4.027095 4.063705 4.777209 5.300337 5.637718 5.947724 1.103705 2.648677 4.037768 5.011271 6.242938 3.947277 6.225267 4.968333 5.220043 6.213253 6.492719 6.963655 1.777281 1.775507 0.000000 6.457662 4.141604 4.932968 2.726043 2.195213 5.169741 3.479841 4.685001 6.517966 6.337537 6.976991 2.503344 1.092985 5.249437 3.920874 7.618923 2.146730 6.017031 3.426838 6.562746 7.645994 7.060252 8.054730 2.464369 3.568941 2.104393 0.000000 7.590012 2.804589 4.193998 2.832062 4.125856 2.188221 5.134803 5.169248 3.440906 4.926158 4.651056 2.447247 4.804612 1.091422 6.418425 3.904395 6.132286 6.517128 6.832856 2.149923 3.429099 6.005971 5.595435 2.251199 2.158578 3.515160 4.522683 0.000000 2.066412 4.971986 4.172409 4.691883 3.467926 6.403986 2.178560 2.747369 7.063868 5.184512 6.508260 5.993797 3.919193 7.388793 1.091082 8.477383 3.444678 2.639271 2.165346 8.728912 9.226047 5.106697 7.318206 6.434477 6.812421 6.026032 5.011895 7.244340 0.000000 8.208047 4.696863 4.937449 5.965162 7.174908 3.472322 7.350685 6.344420 2.176716 4.067908 2.699845 6.370058 8.453824 3.912102 8.742129 1.096455 9.645285 6.950456 9.769611 3.432306 2.172910 4.732280 2.451246 6.876188 5.666828 7.221807 8.611254 4.999562 9.085318 0.000000 6.285699 5.917779 6.219664 4.662170 3.463852 7.192584 3.959964 5.404074 8.433397 7.646074 8.589405 4.901005 2.162655 7.487355 3.440258 9.675250 1.095504 6.335622 2.192497 8.852921 9.868462 8.105961 9.633448 4.879476 5.971228 4.430961 2.471868 6.803543 4.346711 10.599709 0.000000 2.038201 4.098270 2.653109 4.920199 4.688397 4.987645 3.511055 2.197364 4.866322 2.487551 3.770015 6.410428 5.966898 6.313141 4.100867 6.134415 6.303444 1.112167 5.495206 7.311560 7.250599 1.861943 4.215940 7.053037 6.725784 6.871098 6.876478 6.715173 3.716630 6.382491 7.384782 0.000000 4.546971 6.232651 5.935100 5.392236 3.950866 7.677816 3.458441 4.686704 8.655098 7.199592 8.406607 6.241266 3.430532 8.346926 2.159175 10.031583 2.189792 5.043602 1.095625 9.749778 10.528540 7.335875 9.338327 6.446595 7.255042 5.975247 4.325757 7.898182 2.493639 10.801298 2.521848 6.141138 0.000000 9.554572 4.726337 5.943733 5.144647 6.518445 3.460902 7.416409 7.172526 3.918354 6.166473 5.355015 4.652565 7.248060 2.166730 8.763326 3.425462 8.590308 8.372282 9.271619 1.095455 2.183779 7.226836 5.961730 4.488264 3.936430 5.601112 6.898613 2.463486 9.510486 4.339982 9.240543 8.311223 10.341747 0.000000 9.847771 5.452417 6.255250 6.367412 7.756250 3.973533 8.331449 7.665650 3.454521 5.875222 4.660420 6.251129 8.785539 3.445200 9.753789 2.174084 10.105101 8.584531 10.539561 2.187606 1.095090 6.767903 4.802627 6.437956 5.405909 7.166178 8.648783 4.328297 10.310536 2.513307 10.910541 8.219894 11.616847 2.519719 0.000000 C20H14O 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 0 256.21339999999987 AuxInfo=1/0/N:12,21,20,17,19,16,13,14,15,11,10,18,4,9,5,6,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:35O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s3s7;s6;s3;s9s10;s4;s5;s6;s7;s9;s13;s1s8;s15s17;s14;s16s20;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5979885 0.2259196 0.1671988 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= 11935 NPrTT= 61908 LenC2= 10657 LenP2D= 35066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.82D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -844.364569389049 -844.449806293524 -0.085236904475 -844.476675899801 -0.026869606277 -842.457248363864 2.019427535937 -844.452024426429 -1.994776062566 -844.589097181588 -0.137072755158 -844.628045426701 -0.038948245114 -844.632321480285 -0.004276053583 -844.632987611831 -0.000666131546 -844.633186377396 -0.000198765565 -844.633188746631 -0.000002369235 -844.633312842275 -0.000124095644 -844.633312711163 0.000000131112 -844.633313157037 -0.000000445874 -844.633313316946 -0.000000159909 -844.633313390929 -0.000000073983 -844.633313392834 -0.000000001904 -844.633313393218 -0.000000000385 -844.633313393280 -0.000000000062 -844.633313393262 0.000000000018 -844.633313393 20 8.402792062483e+02 -4.935016984181e+03 1.763817847920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295747. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.78D+03 2.29D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.31D+02 2.06D+00. 105 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.67D+00 1.15D-01. 105 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 8.75D-04 1.73D-03. 80 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.53D-07 2.87D-05. 17 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.83D-11 3.81D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 7.24D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.453 3.932 257.232 2.941 5.604 93.151 931.201 -33.840 627.544 18.999 14.353 154.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3391.100S 2017-04-29T05:03:55.000+02:00 -18.75181 -9.97569 -9.94096 -9.94011 -9.93505 -9.93263 -9.92842 -9.92808 -9.92652 -9.92472 -9.92056 -9.91847 -9.91837 -9.91822 -9.91789 -9.91732 -9.91330 -9.91247 -9.91073 -9.90507 -9.89984 -0.93997 -0.81928 -0.79563 -0.76644 -0.74530 -0.72830 -0.70260 -0.68594 -0.66575 -0.66377 -0.64740 -0.59118 -0.57755 -0.56808 -0.56031 -0.54359 -0.51057 -0.50608 -0.47429 -0.45926 -0.45639 -0.44486 -0.42788 -0.41642 -0.40487 -0.40229 -0.39616 -0.39363 -0.37960 -0.37811 -0.37175 -0.36993 -0.36088 -0.35373 -0.34894 -0.34175 -0.34111 -0.32789 -0.32151 -0.31194 -0.30883 -0.30050 -0.29339 -0.27862 -0.26073 -0.24668 -0.23436 -0.21207 -0.19395 -0.19144 -0.11664 -0.07717 -0.06372 -0.04593 -0.03330 0.00273 0.00918 0.05512 0.07664 0.08808 0.09354 0.10318 0.10638 0.11225 0.11818 0.12113 0.12911 0.13030 0.13310 0.14418 0.14868 0.15449 0.16405 0.16802 0.17881 0.18884 0.19562 0.20262 0.20568 0.21289 0.21620 0.22274 0.22810 0.23208 0.24070 0.24423 0.25727 0.25997 0.26566 0.26768 0.27744 0.28119 0.28660 0.29052 0.29989 0.30541 0.30891 0.31640 0.32950 0.33167 0.33660 0.33938 0.34654 0.35254 0.35351 0.35754 0.36154 0.36201 0.36925 0.37386 0.37761 0.38295 0.38305 0.38710 0.39032 0.39479 0.40062 0.40520 0.40842 0.41515 0.41623 0.42628 0.43319 0.44401 0.45028 0.45869 0.46914 0.47882 0.48811 0.49773 0.50443 0.51211 0.52193 0.52977 0.54639 0.54727 0.55153 0.56715 0.57745 0.59075 0.59760 0.60838 0.61841 0.62000 0.63233 0.64351 0.65475 0.66868 0.68438 0.70022 0.70310 0.72559 0.73576 0.76187 0.77933 0.80417 0.81677 0.83542 0.86193 0.88894 0.90824 0.91254 0.92236 0.93583 0.93939 0.95258 0.96561 0.98267 0.98648 0.99440 1.00096 1.01301 1.03148 1.05111 1.09441 1.10963 1.11381 1.14390 1.15094 1.15911 1.18755 1.20443 1.21411 1.23448 1.24321 1.24906 1.25294 1.26884 1.28494 1.34025 1.36177 1.38773 1.42399 1.46518 1.48402 1.73995 22.24517 22.42486 22.47229 22.52358 22.53838 22.56414 22.57507 22.58817 22.61208 22.63638 22.64710 22.67291 22.68353 22.70314 22.73745 22.75766 22.76928 22.77837 22.78631 22.81766 41.55579 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.234482 0.109261 0.299799 0.006156 0.276943 0.138589 0.247717 -0.010304 0.408862 -0.430375 -0.503037 -0.873095 -0.407542 -0.357112 -0.399627 -0.443755 -0.265897 -0.208584 -0.252231 -0.261662 -0.249348 0.232514 0.238854 0.230878 0.279746 0.245973 0.252416 0.263498 0.316400 0.244031 0.230223 0.176216 0.233710 0.231395 0.233870 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 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.234482 0.109261 0.299799 0.006156 0.276943 0.138589 0.247717 -0.010304 0.408862 -0.197862 -0.264183 -0.116498 -0.155126 -0.093614 -0.083227 -0.199724 -0.035674 -0.032369 -0.018521 -0.030267 -0.015478 0.00000 1.45422586e+00 -1.31568018e+00 8.67125782e-02 4.11453261e+02 3.93237563e+00 2.57231751e+02 2.94140295e+00 5.60362169e+00 9.31511494e+01 -8.3485 -1.0183 -0.0002 0.0003 0.0006 9.6494 44.7648 56.4081 97.5934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.7595 56.3891 97.5909 110.3261 135.1546 167.4085 192.8163 212.3044 258.8264 266.3842 278.4872 314.9138 348.7884 357.8913 364.9142 392.0065 412.8564 444.0393 445.5737 502.4483 515.5839 520.1971 540.2125 570.5357 586.7202 603.6781 617.2944 627.0186 671.5335 695.6396 728.3870 761.7598 768.5360 783.0555 793.9770 804.7704 812.1153 831.4865 880.4812 885.6528 890.8915 952.7822 958.4734 968.6552 976.2448 978.0609 991.3191 1004.0137 1013.3830 1033.5687 1036.5368 1046.0069 1074.9113 1079.7129 1114.0979 1150.8019 1178.5850 1182.9636 1185.9222 1236.8698 1246.6096 1263.8585 1283.6040 1310.0223 1329.2000 1364.3332 1372.2062 1394.2574 1396.6258 1408.0605 1425.1257 1426.7024 1438.1426 1450.2010 1470.6860 1485.3383 1496.1831 1506.2471 1538.1551 1548.2025 1561.9767 1578.0406 1608.7211 1613.6178 1626.9113 2933.1548 2976.6684 3059.4344 3110.2850 3125.1617 3130.7524 3131.0433 3137.6473 3149.4785 3160.5580 3169.7870 3174.8138 3183.6636 3186.1115 5.4985 4.8824 3.9707 3.7824 3.1359 3.7517 3.9778 4.1400 6.0581 4.9946 1.4237 4.0149 5.6849 4.7113 3.6883 2.7896 3.3869 4.3946 3.4764 4.9143 3.8946 4.0379 4.5164 5.1578 3.4276 4.2869 4.4289 6.2906 5.7794 3.3313 4.4766 1.2910 1.4144 3.1693 4.7869 2.9980 5.4540 1.8207 3.8994 1.5218 1.5747 1.9428 1.3745 3.9790 1.3857 1.4607 1.3678 3.0267 1.3377 1.6031 2.6365 2.1477 2.1357 3.7554 2.2711 1.6541 1.0923 1.2565 1.1756 1.9258 1.6367 1.9857 2.1095 2.1589 4.3780 4.6241 3.9094 4.5435 1.2109 2.0225 4.5889 2.4149 1.7822 2.2569 1.2756 1.4847 2.8264 1.4941 5.6199 5.5178 6.3914 5.7868 6.1313 5.8984 6.5774 1.0830 1.0434 1.0923 1.0970 1.0870 1.0888 1.0865 1.0902 1.0917 1.0978 1.0960 1.0939 1.0959 1.0941 0.0065 0.0091 0.0223 0.0271 0.0338 0.0619 0.0871 0.1099 0.2391 0.2088 0.0651 0.2346 0.4075 0.3555 0.2894 0.2526 0.3401 0.5105 0.4066 0.7310 0.6100 0.6438 0.7766 0.9892 0.6952 0.9205 0.9943 1.4571 1.5356 0.9498 1.3993 0.4414 0.4922 1.1450 1.7780 1.1440 2.1193 0.7417 1.7811 0.7033 0.7364 1.0391 0.7440 2.1997 0.7781 0.8232 0.7919 1.7976 0.8094 1.0090 1.6690 1.3845 1.4539 2.5794 1.6608 1.2907 0.8939 1.0360 0.9742 1.7358 1.4986 1.8688 2.0478 2.1829 4.5573 5.0713 4.3371 5.2039 1.3916 2.3625 5.4912 2.8961 2.1717 2.7965 1.6256 1.9299 3.7278 1.9972 7.8339 7.7924 9.1875 8.4903 9.3491 9.0487 10.2573 5.4898 5.4473 6.0236 6.2527 6.2548 6.2880 6.2755 6.3237 6.3799 6.4607 6.4879 6.4963 6.5444 6.5438 1.4328 0.4689 0.1253 6.2934 1.5750 4.5348 2.8328 4.3977 3.6047 2.7625 0.2641 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