Gaussian 09 GINC-KIMIK2035 CBGUSER 000094357 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.22469999999987 0 1 AuxInfo=1/0/N:19,21,20,18,17,16,15,10,8,6,4,12,14,13,9,5,11,3,1,7,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:39C3C3C3CC3CC3CC3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s4s5;s3;s3;s2;s8;s7;s7s9;s10s11;s5;s9;s14s15;s11;s13;s14;s17;s18s20;s4;s4;s6;s6;s8;s8;s10;s10;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4806.inp" -scrdir="/scratch/" chk=000094357.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 000094357 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 12 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 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 2 3 4 5 9 7 8 6 22 23 6 14 24 25 11 12 10 26 27 12 15 13 28 29 13 17 30 18 16 19 16 31 32 20 33 21 34 35 36 37 21 38 39 1.3688 1.393 1.5037 1.3708 1.3927 1.4276 1.5086 1.5515 1.0949 1.095 1.4983 1.3842 1.0948 1.0949 1.4863 1.4206 1.5285 1.0957 1.0974 1.4092 1.4077 1.5092 1.0965 1.0975 1.4148 1.4065 1.0876 1.4032 1.4036 1.4897 1.408 1.087 1.0877 1.3983 1.0869 1.3911 1.087 1.095 1.0952 1.0948 1.3901 1.0864 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 3 1 1 5 1 1 7 1 1 1 6 6 22 2 2 6 4 4 4 5 5 24 3 3 11 3 3 3 10 10 26 2 2 12 8 8 8 13 13 28 7 7 13 7 7 9 10 10 11 5 5 16 9 9 16 14 14 15 11 11 20 13 13 21 14 14 14 35 35 36 17 17 21 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 3 4 4 5 9 9 7 8 8 6 22 23 22 23 23 6 14 14 5 24 25 24 25 25 11 12 12 10 26 27 26 27 27 12 15 15 13 28 29 28 29 29 13 17 17 9 30 30 11 18 18 16 19 19 16 31 31 15 32 32 20 33 33 21 34 34 35 36 37 36 37 37 21 38 38 20 39 39 119.2256 110.7811 129.9929 110.7764 124.6823 124.5412 119.5654 120.9324 119.4439 103.8048 111.1289 111.0728 110.7566 110.5163 109.469 111.3467 119.3238 129.3293 103.288 110.7028 110.6712 111.3481 111.2304 109.4896 118.8389 118.815 122.3434 111.3958 111.0003 108.1631 108.3803 110.2969 107.5367 116.3392 116.2286 127.4319 111.3369 108.7677 110.2938 110.6116 108.203 107.5581 119.3183 123.1343 117.5424 121.3414 120.7455 117.9116 119.6099 119.5417 120.7997 118.7082 121.2319 120.0599 120.1223 120.4634 119.4142 121.0752 120.3676 118.5571 121.3386 121.3277 117.3306 120.3204 120.4123 119.2671 110.3556 111.8359 110.3697 107.5324 109.1228 107.5167 120.2497 119.8013 119.949 119.7218 120.1361 120.1419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 3 4 4 2 2 4 4 2 2 2 3 3 3 1 1 9 9 1 1 5 5 1 1 8 8 1 1 1 7 7 7 1 1 1 22 22 22 23 23 23 2 2 2 14 14 14 2 2 6 6 3 3 12 12 3 3 11 11 3 3 3 26 26 26 27 27 27 2 2 15 15 2 2 12 12 8 8 28 28 29 29 7 7 17 17 7 7 13 13 10 10 11 11 5 5 19 19 5 5 5 16 16 16 9 9 31 31 11 11 33 33 13 13 34 34 17 17 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 5 9 5 9 7 8 7 8 6 22 23 6 22 23 6 14 6 14 12 15 12 15 11 12 11 12 10 26 27 10 26 27 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 16 19 16 19 13 17 13 17 9 30 9 30 13 28 29 13 28 29 13 28 29 7 30 7 30 16 31 16 31 11 18 11 18 11 18 10 18 10 18 20 33 20 33 21 34 21 34 15 32 15 32 35 36 37 35 36 37 14 32 14 32 21 38 21 38 20 39 20 39 18 39 18 39 -179.7604 0.1632 0.0397 179.9633 -1.5253 -178.7307 178.7187 1.5133 0.3011 119.3921 -118.4785 -179.9267 -60.8357 61.2938 -0.3901 179.74 179.6862 -0.1838 0.5277 -179.6279 -179.559 0.2854 -178.421 2.1572 -1.1737 179.4046 -147.5303 -26.6556 91.0946 35.2609 156.1356 -86.1142 -0.4869 -119.7698 118.6428 -119.8326 120.8845 -0.7029 118.6744 -0.6086 -122.1959 0.5514 119.388 -118.191 -179.5952 -60.7586 61.6624 -0.0334 179.9789 -179.8768 0.1355 -17.1267 162.0369 162.2736 -18.5628 -1.4783 178.0676 179.1213 -1.3328 -50.8244 -172.9579 69.3091 -173.2212 64.6453 -53.0877 69.2996 -52.8339 -170.5669 0.1617 -179.3967 -179.6626 0.7791 -0.175 179.9564 179.6494 -0.2192 35.5011 -147.0153 156.5619 -25.9545 -85.8597 91.6239 -1.3235 -178.7747 179.4665 2.0152 179.5576 -1.0892 -1.2649 178.0883 -178.9977 1.1841 -1.5447 178.637 0.131 -179.9751 -179.8812 0.0128 60.5859 -179.7568 -60.1098 -119.4016 0.2557 119.9027 -0.0222 -179.9181 179.8478 -0.048 0.0236 -179.9249 -179.3545 0.697 0.2488 -179.5985 -179.9309 0.2219 0.5068 -179.646 -179.5448 0.3024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11710 LenP2D= 38100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00540 0.00903 0.01113 0.01295 0.01451 0.01513 0.01582 0.01605 0.01635 0.01674 0.01762 0.01864 0.01906 0.01985 0.02011 0.02016 0.02019 0.02066 0.02083 0.02121 0.02124 0.02171 0.02184 0.02215 0.02330 0.03713 0.03891 0.04019 0.04410 0.05612 0.05645 0.05926 0.06169 0.07196 0.07246 0.08320 0.08332 0.08454 0.08593 0.09051 0.09114 0.10677 0.11567 0.15714 0.15946 0.15994 0.15998 0.15999 0.16000 0.16000 0.16041 0.16099 0.16110 0.19805 0.21885 0.22024 0.22475 0.22658 0.22773 0.23603 0.24070 0.24579 0.24748 0.24883 0.24974 0.24992 0.25406 0.27208 0.28347 0.30318 0.30773 0.31175 0.32517 0.33665 0.33880 0.33967 0.34033 0.34097 0.34160 0.34234 0.34241 0.34247 0.34254 0.34258 0.34267 0.34426 0.35032 0.35132 0.35153 0.35171 0.35240 0.35363 0.35421 0.36718 0.38565 0.39771 0.41108 0.41665 0.41896 0.42693 0.43888 0.44526 0.45190 0.45628 0.46001 0.46540 0.46937 0.47175 0.48628 0.51477 RFO step: Lambda=-1.10898243D-06. 1 2 3 0.00147819 0.00000205 0.00000000 0.00000279 0.00000239 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.69113 2.63589 2.89140 2.68610 2.69647 2.75523 2.87323 2.98371 2.09093 2.09239 2.88873 2.64982 2.09249 2.09261 2.81892 2.66527 2.92106 2.08923 2.09889 2.70420 2.71249 2.87385 2.08931 2.09816 2.70287 2.68784 2.07060 2.67114 2.72662 2.86861 2.65169 2.07198 2.07410 2.66352 2.06972 2.66932 2.07334 2.09257 2.08524 2.09246 2.67299 2.07070 2.07052 2.09193 1.89380 2.29745 1.96918 2.14848 2.16545 2.06925 2.14096 2.07297 1.83290 1.94895 1.94668 1.93999 1.93998 1.85734 1.89666 2.08820 2.29832 1.83219 1.94373 1.94114 1.94725 1.94624 1.85541 2.06046 2.10626 2.11646 1.93113 1.92390 1.91631 1.92880 1.89898 1.86334 2.03340 2.02259 2.22718 1.92679 1.93072 1.89877 1.92544 1.91523 1.86573 2.08640 2.13055 2.06624 2.11692 2.09255 2.07331 2.07625 2.11559 2.09133 2.04267 2.13155 2.10896 2.09505 2.09474 2.09339 2.15240 2.05411 2.07667 2.11823 2.08816 2.07646 2.11448 2.07682 2.09189 1.94513 1.94569 1.94545 1.88021 1.86348 1.88006 2.09328 2.09212 2.09770 2.08260 2.09936 2.10113 -3.13716 -0.00801 0.00408 3.13324 -0.00365 3.14046 3.13839 -0.00069 0.00153 2.10589 -2.10158 -3.14047 -1.03611 1.03960 -0.00816 3.13141 -3.13717 0.00240 0.00787 -3.12879 3.13562 -0.00104 -3.12488 0.01522 0.01429 -3.12879 -2.50140 -0.36262 1.68541 0.64271 2.78150 -1.45366 -0.00599 -2.11582 2.10121 -2.11626 2.05709 -0.00906 2.10154 -0.00829 -2.07444 0.00854 2.11605 -2.09529 -3.13070 -1.02319 1.04866 -0.00115 -3.14103 3.13788 -0.00200 -0.36613 2.77226 2.77696 -0.36784 -0.01553 3.09491 3.12453 -0.04821 -0.95158 -3.08780 1.15098 -3.08750 1.05947 -0.98495 1.15514 -0.98108 -3.02550 0.00401 -3.10677 3.14000 0.02922 -0.00148 3.14079 -3.13750 0.00477 0.65400 -2.49262 2.79332 -0.35330 -1.43867 1.69790 0.00723 -3.12941 -3.13128 0.01526 3.12319 -0.04613 -0.02156 3.09229 -3.13473 0.00795 0.00179 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-0.00026 -0.00086 -0.00040 -0.00099 0.00024 -0.00018 0.00038 -0.00005 0.00171 0.00202 0.00153 0.00184 0.00267 0.00298 0.00035 0.00005 -0.00024 -0.00054 0.00013 0.00066 0.00074 0.00126 -0.00031 -0.00078 0.00000 -0.00047 0.00013 0.00008 0.00012 0.00007 0.00056 0.00020 -0.00009 0.00057 0.00021 -0.00008 -0.00034 -0.00029 0.00008 0.00014 -0.00039 -0.00039 -0.00091 -0.00091 0.00036 0.00006 0.00084 0.00054 -0.00017 0.00013 -0.00017 0.00013 2.69069 2.63612 2.89143 2.68567 2.69613 2.75508 2.87347 2.98375 2.09076 2.09216 2.88862 2.64994 2.09229 2.09239 2.81839 2.66549 2.92167 2.08902 2.09870 2.70422 2.71223 2.87401 2.08914 2.09795 2.70298 2.68757 2.07066 2.67101 2.72638 2.86862 2.65219 2.07193 2.07390 2.66371 2.06973 2.66949 2.07320 2.09249 2.08528 2.09237 2.67282 2.07063 2.07056 2.09155 1.89425 2.29739 1.96875 2.14905 2.16531 2.06926 2.14170 2.07223 1.83264 1.94836 1.94652 1.94006 1.94012 1.85811 1.89714 2.08825 2.29779 1.83196 1.94371 1.94116 1.94693 1.94597 1.85621 2.06076 2.10647 2.11596 1.93036 1.92453 1.91631 1.92879 1.89845 1.86406 2.03331 2.02288 2.22698 1.92606 1.93072 1.89832 1.92590 1.91530 1.86640 2.08627 2.13021 2.06670 2.11661 2.09241 2.07377 2.07563 2.11629 2.09126 2.04291 2.13137 2.10890 2.09503 2.09479 2.09336 2.15198 2.05495 2.07625 2.11788 2.08832 2.07668 2.11410 2.07732 2.09176 1.94513 1.94578 1.94552 1.87987 1.86395 1.87975 2.09321 2.09225 2.09764 2.08302 2.09920 2.10088 -3.13694 -0.00767 0.00441 3.13368 -0.00365 3.14008 3.13825 -0.00121 0.00093 2.10490 -2.10210 -3.14094 -1.03697 1.03921 -0.00806 3.13129 -3.13720 0.00215 0.00766 -3.12888 3.13555 -0.00100 -3.12481 0.01477 0.01473 -3.12887 -2.49938 -0.36070 1.68858 0.64435 2.78304 -1.45087 -0.00536 -2.11465 2.10139 -2.11480 2.05910 -0.00806 2.10190 -0.00739 -2.07454 0.00808 2.11524 -2.09548 -3.13090 -1.02374 1.04872 -0.00099 -3.14086 3.13776 -0.00211 -0.36778 2.77122 2.77583 -0.36835 -0.01493 3.09612 3.12459 -0.04755 -0.95438 -3.09069 1.14754 -3.09058 1.05630 -0.98866 1.15151 -0.98480 -3.02975 0.00374 -3.10762 3.13960 0.02824 -0.00123 3.14061 -3.13712 0.00472 0.65571 -2.49060 2.79485 -0.35146 -1.43600 1.70088 0.00758 -3.12936 -3.13152 0.01472 3.12333 -0.04548 -0.02082 3.09356 -3.13504 0.00717 0.00179 -3.13918 -0.00123 -3.14143 3.13866 -0.00154 1.04434 -3.13768 -1.03641 -2.09547 0.00569 2.10696 0.00240 -3.14061 -3.13944 0.00074 0.01019 3.13761 -3.10437 0.02305 -0.01270 -3.14028 3.12827 0.00069 0.00674 3.13431 -3.12063 0.00694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000047 0.009324 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.631499e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 2 3 4 5 9 7 8 6 22 23 6 14 24 25 11 12 10 26 27 12 15 13 28 29 13 17 30 18 16 19 16 31 32 20 33 21 34 35 36 37 21 38 39 1.4241 1.3949 1.5301 1.4214 1.4269 1.458 1.5204 1.5789 1.1065 1.1072 1.5287 1.4022 1.1073 1.1074 1.4917 1.4104 1.5458 1.1056 1.1107 1.431 1.4354 1.5208 1.1056 1.1103 1.4303 1.4223 1.0957 1.4135 1.4429 1.518 1.4032 1.0964 1.0976 1.4095 1.0952 1.4125 1.0972 1.1073 1.1035 1.1073 1.4145 1.0958 1.0957 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 3 1 1 5 1 1 7 1 1 1 6 6 22 2 2 6 4 4 4 5 5 24 3 3 11 3 3 3 10 10 26 2 2 12 8 8 8 13 13 28 7 7 13 7 7 9 10 10 11 5 5 16 9 9 16 14 14 15 11 11 20 13 13 21 14 14 14 35 35 36 17 17 21 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 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-0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 3 4 4 2 2 4 4 2 2 2 3 3 3 1 1 9 9 1 1 5 5 1 1 8 8 1 1 1 7 7 7 1 1 1 22 22 22 23 23 23 2 2 2 14 14 14 2 2 6 6 3 3 12 12 3 3 11 11 3 3 3 26 26 26 27 27 27 2 2 15 15 2 2 12 12 8 8 28 28 29 29 7 7 17 17 7 7 13 13 10 10 11 11 5 5 19 19 5 5 5 16 16 16 9 9 31 31 11 11 33 33 13 13 34 34 17 17 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 5 9 5 9 7 8 7 8 6 22 23 6 22 23 6 14 6 14 12 15 12 15 11 12 11 12 10 26 27 10 26 27 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 16 19 16 19 13 17 13 17 9 30 9 30 13 28 29 13 28 29 13 28 29 7 30 7 30 16 31 16 31 11 18 11 18 11 18 10 18 10 18 20 33 20 33 21 34 21 34 15 32 15 32 35 36 37 35 36 37 14 32 14 32 21 38 21 38 20 39 20 39 18 39 18 -179.7461 -0.4587 0.2339 179.5213 -0.209 179.9353 179.8164 -0.0393 0.0876 120.6585 -120.4118 -179.9357 -59.3647 59.565 -0.4674 179.4167 -179.7467 0.1374 0.4509 -179.2664 179.658 -0.0594 -179.0427 0.8723 0.8187 -179.2664 -143.3199 -20.7765 96.5669 36.8247 159.3682 -83.2885 -0.3433 -121.2277 120.3903 -121.253 117.8626 -0.5194 120.4095 -0.4749 -118.8569 0.4894 121.2407 -120.0513 -179.3757 -58.6244 60.0836 -0.0657 -179.9677 179.7872 -0.1148 -20.9776 158.839 159.1079 -21.0754 -0.8896 177.3253 179.0226 -2.7624 -54.5213 -176.9177 65.9462 -176.9007 60.7029 -56.4332 66.1844 -56.212 -173.3481 0.2296 -178.0046 179.9086 1.6745 -0.0847 179.954 -179.7654 0.2733 37.4714 -142.8165 160.0453 -20.2426 -82.4296 97.2826 0.4141 -179.3021 -179.4092 0.8745 178.9458 -2.6433 -1.2355 177.1754 -179.6071 0.4558 0.1026 -179.8346 -0.0782 -179.9955 179.8251 -0.0921 59.8041 -179.7873 -59.3771 -120.0942 0.3144 120.7246 0.157 -179.9268 -179.8817 0.0345 0.6063 179.7939 -177.815 1.3726 -0.7482 -179.9281 179.1885 0.0085 0.3957 179.5748 -178.7892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:19,21,20,18,17,16,15,10,8,6,4,12,14,13,9,5,11,3,1,7,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:39C3C3C3CC3CC3CC3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s4s5;s3;s3;s2;s8;s7;s7s9;s10s11;s5;s9;s14s15;s11;s13;s14;s17;s18s20;s4;s4;s6;s6;s8;s8;s10;s10;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.368814 0.000000 1.392997 2.382443 0.000000 1.503739 2.365476 2.625676 0.000000 2.254747 1.370789 3.558623 2.391819 0.000000 2.404546 2.370506 3.780686 1.551516 1.498321 0.000000 2.437374 2.766296 1.427566 3.887966 4.129244 4.772522 0.000000 2.525208 3.773544 1.508586 3.138270 4.775924 4.602035 2.535957 0.000000 2.445932 1.392653 2.842276 3.710810 2.446096 3.713042 2.467160 4.350649 0.000000 3.750068 4.836775 2.508861 4.511442 5.964496 5.932065 2.888426 1.528460 5.115682 0.000000 3.786305 4.252098 2.508774 5.132123 5.612502 6.177613 1.486306 2.886210 3.839717 2.527672 0.000000 2.800197 2.380548 2.451767 4.285619 3.678976 4.722119 1.420646 3.832779 1.409247 4.271261 2.546887 0.000000 4.279486 5.079535 2.891447 5.377113 6.371936 6.653680 2.503980 2.508485 4.958422 1.509198 1.414755 3.797497 0.000000 3.550477 2.377751 4.748467 3.758315 1.384223 2.605755 5.041174 6.069591 2.838969 7.180641 6.513495 4.241183 7.434690 0.000000 3.675471 2.377830 4.242895 4.711742 2.795244 4.277339 3.802285 5.750605 1.407732 6.503219 5.070980 2.525731 6.274370 2.447965 0.000000 4.090374 2.730000 5.011263 4.722085 2.398452 3.841924 4.898408 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4.296733 3.163887 4.384733 4.657779 5.405338 4.841825 5.548007 4.458477 5.411700 5.433424 6.635326 6.849672 5.178169 7.747633 7.842829 0.000000 2.155093 3.099701 2.989112 1.095028 3.132134 2.190243 4.308765 3.188018 4.378585 4.372067 5.427898 4.843197 5.455791 4.444488 5.400434 5.418922 6.757824 6.775634 5.163304 7.856106 7.865222 1.788032 0.000000 3.153453 3.112498 4.477859 2.192438 2.153569 1.094804 5.486124 5.210415 4.389200 6.431983 6.872910 5.424103 7.267837 2.969085 4.837264 4.260037 8.025989 8.655232 3.144411 9.296014 9.574803 2.930253 2.322356 0.000000 3.145081 3.103717 4.468875 2.192112 2.152186 1.094903 5.465281 5.192929 4.378452 6.625959 6.844919 5.407815 7.330392 2.972400 4.831077 4.259740 7.911123 8.706738 3.155665 9.193519 9.547786 2.326082 2.934544 1.788091 0.000000 2.671995 4.021859 2.158953 2.756805 4.778316 4.293149 3.419545 1.095681 4.860354 2.143094 3.914343 4.587980 3.439698 6.136523 6.210824 6.740641 5.304683 4.596892 7.186291 6.111590 5.820716 2.769769 2.502721 4.742398 4.889488 0.000000 3.025018 4.229994 2.124236 3.522336 5.185784 4.961855 2.995339 1.097441 4.794649 2.168938 3.195863 4.263609 2.838266 6.467793 6.169267 6.878570 4.406753 3.903635 7.636637 5.147550 4.944769 3.213840 3.773618 5.703564 5.347742 1.769047 0.000000 4.609998 5.792307 3.443496 5.153849 6.851787 6.653993 3.917510 2.148667 6.156374 1.096453 3.407687 5.323182 2.155214 8.119628 7.554441 8.418252 4.546670 2.642588 9.341724 4.791036 4.018081 5.131895 4.932843 7.133232 7.271054 2.488512 2.441792 0.000000 3.910089 4.913154 2.838946 4.626927 5.985045 5.965618 3.197058 2.168906 5.189063 1.097450 2.987044 4.424591 2.125292 7.159719 6.518327 7.380462 4.234442 3.020022 8.404129 4.745993 4.258604 4.982971 4.289215 6.299591 6.787423 2.436847 3.074471 1.769918 0.000000 3.887531 3.363442 3.446138 5.369702 4.575820 5.731756 2.186512 4.718489 2.145631 4.923597 2.790449 1.087584 4.159519 4.913200 2.778462 4.170639 2.762799 5.132161 6.388351 4.087057 5.104552 5.916107 5.913359 6.409542 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3.395227 7.409151 8.188354 9.611648 8.449247 7.061644 5.426890 3.522711 9.006312 11.295053 0.000000 5.821765 4.620059 7.047022 5.757778 3.467028 4.311005 7.267005 8.379671 4.925296 9.450757 8.723668 6.350438 9.708773 2.179146 4.072677 2.670060 9.334244 11.065919 1.103461 10.739646 11.541895 6.393196 6.381654 4.333895 4.347136 8.366437 8.835681 10.421212 9.278279 6.873072 4.735865 2.383388 8.827269 11.851172 1.785487 0.000000 5.142630 4.227170 6.472086 4.735163 2.889402 3.218721 6.986420 7.636370 4.956086 8.898323 8.466079 6.344760 9.318509 2.181882 4.544002 3.315366 9.229299 10.707393 1.107281 10.630600 11.311593 5.149441 5.436493 3.371198 2.885893 7.502870 7.965846 9.768975 8.850369 7.074902 5.432911 3.528024 8.840623 11.415905 1.777585 1.785344 0.000000 7.141105 7.346254 5.944237 8.577965 8.746609 9.516096 4.722012 6.154229 6.466210 5.453003 3.457128 5.063981 3.932304 9.365379 7.296586 8.673518 2.173862 3.436188 10.878049 1.095768 2.181809 8.794464 8.954968 10.290325 10.139107 7.234216 6.101273 5.934759 5.922162 4.492134 7.007712 9.381613 2.485840 4.345750 11.404536 11.299100 11.281798 0.000000 7.626380 8.243061 6.252200 8.861587 9.654413 10.092908 5.442878 5.861422 7.708415 4.736917 3.951392 6.300675 3.452179 10.538884 8.811965 10.116020 3.440063 2.180998 12.036701 2.183832 1.095671 8.983427 8.987073 10.773115 10.760050 6.800628 5.793265 4.766258 5.233623 6.064982 8.753063 10.969595 4.336349 2.511294 12.401567 12.628251 12.404585 2.519729 0.000000 0.7983314 0.1823834 0.1506855 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= 239 239 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11669 LenP2D= 37813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.59D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -809.615651059260 -809.746384959117 -0.130733899857 -809.931628405494 -0.185243446376 -809.926878482965 0.004749922528 -809.946104646772 -0.019226163807 -809.947110050854 -0.001005404082 -809.947149460768 -0.000039409914 -809.947160570749 -0.000011109981 -809.947203072327 -0.000042501578 -809.947202220091 0.000000852236 -809.947203703081 -0.000001482989 -809.947203792741 -0.000000089660 -809.947203826639 -0.000000033898 -809.947203828540 -0.000000001901 -809.947203828557 -0.000000000017 -809.947203828620 -0.000000000062 -809.947203828613 0.000000000007 -809.947203829 17 8.069935463161e+02 -4.944311420715e+03 1.795468424337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.25647688e-01 6.19765418e-01 2.06447277e-02 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 6 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 1 1 1 1 0.045167581 0.024137622 0.000562744 -0.002203607 -0.006690161 0.000070793 -0.004294376 0.017093107 0.002608317 -0.000307530 0.002665399 0.000391067 -0.040773187 -0.003183216 -0.000347781 0.001985866 0.003449283 0.000212880 -0.004085629 -0.020223087 -0.004047905 -0.001617393 -0.001592150 -0.005353120 0.010341897 -0.012086303 -0.001066748 0.002314338 -0.000634627 0.004979265 -0.007893273 0.001053169 0.001833598 0.020018920 0.001483301 0.001796900 0.002478192 0.011273017 -0.003955423 -0.014630720 0.006369451 0.000392400 -0.016272757 -0.013761843 -0.001338266 0.022302773 -0.019702694 -0.001559515 -0.001640366 -0.009518137 0.001509550 -0.002154239 0.005260095 0.000144799 -0.007888059 -0.001285434 -0.000181778 -0.003059204 -0.012667469 0.002643132 0.015961993 0.000478123 -0.001221390 0.002784265 0.007021098 0.003175519 0.003090876 0.007574450 -0.002249133 -0.007278953 0.003887674 -0.002519683 -0.007097613 0.003409618 0.003282863 -0.005319419 0.004998255 0.000664635 0.004105637 0.003121567 0.007117847 0.005614461 0.003547077 -0.001281067 -0.003624138 0.002458515 -0.007239217 0.004615925 -0.004576923 -0.000705571 0.002382527 -0.006098909 -0.000556767 -0.005205491 -0.002787803 -0.000264443 -0.005937142 -0.003101714 0.001239929 0.001543326 0.006613000 -0.001197905 -0.004657705 0.006655137 -0.003425800 -0.003346265 -0.004318911 -0.000393169 -0.004684862 0.006034565 0.004522711 0.002240891 -0.005808008 0.001680679 0.007022461 -0.000546133 0.000075051 0.045167581 0.008924947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.964541761734 -809.964710452633 -0.000168690899 -809.964706934441 0.000003518193 -809.964711577977 -0.000004643537 -809.964762109114 -0.000050531137 -809.964762543063 -0.000000433949 -809.964762361226 0.000000181837 -809.964762709062 -0.000000347836 -809.964762721191 -0.000000012129 -809.964762721715 -0.000000000524 -809.964762721822 -0.000000000107 -809.964762721849 -0.000000000026 -809.964762721817 0.000000000032 -809.964762722 13 8.056393510709e+02 -4.901377914362e+03 1.774787015486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V -9.909836 -9.909135 -9.908260 -9.908225 -9.905699 -9.905161 -9.903918 -9.903842 -9.902715 -9.902104 -9.900695 -9.899803 -9.898549 -9.898413 -9.898408 -9.898402 -9.898320 -9.896925 -9.895781 -9.894447 -9.890135 -0.804902 -0.782970 -0.748924 -0.736116 -0.719523 -0.692389 -0.675607 -0.660491 -0.643700 -0.637442 -0.620509 -0.579145 -0.562268 -0.553695 -0.538800 -0.518009 -0.509715 -0.497427 -0.452875 -0.442839 -0.432563 -0.421535 -0.415102 -0.406808 -0.401536 -0.386869 -0.381244 -0.377590 -0.369243 -0.367932 -0.363439 -0.345673 -0.342795 -0.339703 -0.331331 -0.328571 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0.595272 0.604869 0.618890 0.621215 0.632623 0.644991 0.662080 0.664035 0.675903 0.684720 0.703502 0.712144 0.742640 0.782878 0.783538 0.809372 0.816145 0.873003 0.876629 0.889775 0.906798 0.919030 0.932791 0.948898 0.961376 0.967935 0.982542 0.988331 0.993196 0.998388 1.009784 1.024517 1.034724 1.054949 1.090734 1.106422 1.108265 1.121415 1.142054 1.154823 1.161270 1.171285 1.181103 1.192347 1.202017 1.213356 1.231044 1.231932 1.262481 1.278701 1.287831 1.307795 1.312681 1.338212 1.400039 1.424521 1.445153 1.472127 1.551102 22.280871 22.442728 22.520104 22.567565 22.586495 22.588940 22.605291 22.620361 22.641544 22.644583 22.671555 22.684965 22.686224 22.704104 22.722879 22.735651 22.754399 22.785097 22.803527 22.839885 22.878187 15.953676 15.953024 15.955293 15.954080 15.953338 15.952660 15.958019 15.956723 15.951918 15.952386 15.955693 15.955602 15.954182 15.954781 15.955870 15.956370 15.955924 15.954747 15.953151 15.949212 15.955976 1.448518 1.454706 1.489156 1.456619 1.452033 1.548041 1.583181 1.548298 1.591723 1.574528 1.549151 1.515238 1.430881 1.486557 1.423782 1.437926 1.390065 1.517865 1.120871 1.242743 1.287373 1.302899 0.904829 1.082868 1.316829 1.303110 1.261996 1.292698 1.350494 0.935352 1.279989 1.319010 1.145519 1.177808 1.199803 1.104971 1.317469 1.071274 1.368084 1.141984 1.309518 1.446922 1.480199 1.561856 1.388755 1.201516 1.125219 1.156292 1.165920 1.243969 1.270639 1.389562 1.443737 1.394730 1.484649 1.456356 1.611492 1.106549 1.062498 1.119549 1.162225 1.556928 1.198663 1.176253 1.145928 1.196564 1.281976 1.251802 1.130862 1.178426 1.145085 1.273487 1.263043 1.104169 1.246837 1.177122 1.122507 1.309616 1.194288 1.270990 1.212460 1.188436 1.762085 1.348926 1.163715 1.263190 1.185738 1.383999 1.395242 1.298446 1.465899 1.370602 1.247464 1.547177 1.545455 1.338846 1.420843 1.462835 1.251352 1.297257 1.608212 1.509411 1.573719 1.623511 1.628907 1.754687 2.022615 2.203895 1.691041 1.650018 1.908872 2.088456 1.777316 1.580572 1.679816 1.668029 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57.394300 8.056393510709D+02 PT2118.700S 2017-06-21T09:09:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C 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 H H H H 0.107058 -0.235154 0.225359 -0.552141 0.162041 -0.545324 0.237991 -0.591574 0.614274 -0.617340 0.149374 -0.731661 0.341505 0.355861 -0.500559 -0.490597 -0.377367 -0.439261 -0.826591 -0.267642 -0.244340 0.238898 0.239710 0.237892 0.239565 0.232030 0.236354 0.227263 0.234742 0.241592 0.243301 0.234906 0.233052 0.241615 0.226760 0.231004 0.226574 0.229789 0.231043 0.00000 -9.90516 -9.90392 -9.90384 -9.90272 -9.90210 -9.90069 -9.89980 -9.89855 -9.89841 -9.89841 -9.89840 -9.89832 -9.89692 -9.89578 -9.89445 -9.89013 -0.80490 -0.78297 -0.74892 -0.73612 -0.71952 -0.69239 -0.67561 -0.66049 -0.64370 -0.63744 -0.62051 -0.57915 -0.56227 -0.55370 -0.53880 -0.51801 -0.50971 -0.49743 -0.45288 -0.44284 -0.43256 -0.42154 -0.41510 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 C 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17436 0.81364 0.75131 0.43418 0.93342 0.89083 0.76985 -0.03586 -0.02629 0.22166 1.17431 0.81358 0.75282 0.47864 0.92626 0.92861 0.77730 0.08989 0.05122 0.22542 1.17434 0.81372 0.74485 0.46753 0.92032 0.89166 0.78143 -0.08028 -0.15627 0.19400 1.17427 0.81416 0.72069 0.66129 0.84025 0.90026 0.92674 0.11335 0.17476 0.22851 1.17437 0.81369 0.75305 0.41870 0.92476 0.89469 0.77106 -0.03881 -0.07943 0.20861 1.17428 0.81416 0.72083 0.66076 0.87681 0.86437 0.92508 0.13871 0.12632 0.24144 1.17434 0.81373 0.74636 0.49523 0.90573 0.91714 0.77794 -0.09785 -0.19915 0.22102 1.17424 0.81417 0.71881 0.67524 0.87945 0.89684 0.90518 0.14635 0.18790 0.19648 1.17432 0.81377 0.75374 0.42339 0.92663 0.91668 0.77791 -0.22230 -0.36669 0.19267 1.17424 0.81417 0.71950 0.68517 0.89116 0.88469 0.90387 0.18564 0.15983 0.19020 1.17434 0.81373 0.74762 0.50492 0.90606 0.91257 0.78664 -0.06931 -0.09701 0.18519 1.17432 0.81388 0.74260 0.60495 0.91496 0.93243 0.77844 0.22876 0.26645 0.25891 1.17439 0.81379 0.75433 0.42008 0.92182 0.89058 0.76765 -0.13957 -0.12846 0.16453 1.17437 0.81392 0.74890 0.43927 0.89866 0.91036 0.77569 -0.10780 -0.18252 0.20445 1.17436 0.81401 0.74927 0.55646 0.91542 0.92937 0.77055 0.14850 0.17450 0.25780 1.17441 0.81402 0.75180 0.54789 0.92753 0.91182 0.76314 0.16698 0.12152 0.26375 1.17437 0.81399 0.75091 0.55192 0.92765 0.91258 0.77580 0.06565 0.15782 0.23675 1.17438 0.81400 0.75056 0.55831 0.92153 0.91908 0.77623 0.09632 0.17090 0.25515 1.17419 0.81429 0.72219 0.72893 0.87592 0.93346 0.92123 0.16513 0.25504 0.22886 1.17440 0.81412 0.75224 0.53616 0.91751 0.91859 0.77182 0.01387 0.12634 0.23862 1.17441 0.81414 0.75454 0.53052 0.93666 0.90146 0.76601 0.14480 -0.00768 0.22872 0.51201 0.25329 0.51174 0.25583 0.51150 0.25750 0.51143 0.25622 0.51537 0.25404 0.50944 0.26104 0.51421 0.26047 0.50927 0.26379 0.51713 0.24410 0.51611 0.24501 0.51684 0.26120 0.51822 0.25234 0.51678 0.24947 0.50806 0.26448 0.51173 0.25950 0.50809 0.26451 0.51643 0.25826 0.51632 0.25799 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C 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 H H H H 0.072895 -0.218046 0.248712 -0.554289 0.159306 -0.542774 0.245520 -0.594640 0.609883 -0.608474 0.135252 -0.715695 0.360877 0.324702 -0.490256 -0.442851 -0.367433 -0.436460 -0.819248 -0.263662 -0.243596 0.234703 0.232429 0.231006 0.232342 0.230585 0.229522 0.225318 0.226943 0.238766 0.238880 0.221954 0.229442 0.233754 0.227458 0.228767 0.227402 0.225307 0.225700 0.00000 -3.41402941e-01 6.12471135e-01 1.88149930e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8678 1.5567 0.0478 1.7829 -107.9311 -109.1078 -128.0365 -1.2294 -0.2507 -1.0292 7.0940 5.9174 -13.0113 -1.2294 -0.2507 -1.0292 3.3287 -23.1147 0.1767 8.0938 -0.8283 -1.3204 -2.9376 7.0451 0.5732 -10.5025 -7000.1755 -1742.5840 -223.6585 4.6813 0.9460 8.0287 -7.0868 -6.1297 1.8970 -1459.6654 -1397.0538 -352.3007 -29.3569 21.2106 -11.3806 0 -809.9647627 4.109E-9 1.057E-4 5.2742057,4.3994072,-9.6736129,-0.914037,-0.1863984,-0.7651874 C01 [X(C21H18)] -0.3414029 0.6124711 0.018815 @ -0.000356389 -0.000123018 -0.000006538 0.000156024 0.000027532 -0.000009013 0.000019449 -0.000121305 -0.000015396 0.000105950 0.000253594 -0.000012587 0.000303481 0.000076724 0.000019860 -0.000292370 0.000051947 0.000015952 0.000170611 0.000240699 0.000014614 -0.000126298 0.000164692 0.000165083 -0.000203598 0.000054805 0.000017104 0.000136132 0.000073205 -0.000197339 -0.000047076 -0.000114626 0.000033636 -0.000017281 -0.000139342 -0.000049098 0.000112869 -0.000011162 0.000002877 0.000074305 -0.000140805 -0.000016196 0.000306025 -0.000000447 0.000020273 -0.000421816 0.000133000 -0.000004639 -0.000219803 0.000057795 0.000010962 -0.000032753 0.000164714 -0.000013317 0.000014156 0.000122557 0.000022111 0.000145594 0.000011509 -0.000016387 -0.000099237 -0.000095632 0.000031330 0.000002070 -0.000102473 0.000000908 -0.000011653 -0.000089758 0.000011401 0.000076569 -0.000065416 -0.000006878 0.000071855 -0.000061781 -0.000015616 0.000058993 -0.000035711 -0.000015981 0.000033994 -0.000068761 -0.000052675 -0.000048781 -0.000015535 0.000021217 -0.000043404 -0.000041796 0.000067224 0.000049745 -0.000013692 0.000036707 -0.000015950 0.000007082 -0.000003841 0.000107292 -0.000024959 -0.000003612 -0.000004120 -0.000024957 -0.000035501 0.000008659 -0.000056024 -0.000011261 0.000004790 -0.000055611 -0.000013660 -0.000034723 -0.000004634 0.000000280 0.000002114 -0.000053320 0.000000664 -0.000000794 0.000023130 0.000004708 0.000015368 -0.000002219 0.000002624 252.22469999999987 AuxInfo=1/0/N:19,21,20,18,17,16,15,10,8,6,4,12,14,13,9,5,11,3,1,7,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:39C3C3C3CC3CC3CC3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s4s5;s3;s3;s2;s8;s7;s7s9;s10s11;s5;s9;s14s15;s11;s13;s14;s17;s18s20;s4;s4;s6;s6;s8;s8;s10;s10;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000094357 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:19,21,20,18,17,16,15,10,8,6,4,12,14,13,9,5,11,3,1,7,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:39C3C3C3CC3CC3CC3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s4s5;s3;s3;s2;s8;s7;s7s9;s10s11;s5;s9;s14s15;s11;s13;s14;s17;s18s20;s4;s4;s6;s6;s8;s8;s10;s10;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5314.inp" -scrdir="/scratch/" chk=000094357-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 000094357 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 12 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 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000420 0.000106 0.019592 0.004415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.058042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.9867629703 246 576 246 72 72 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:19,21,20,18,17,16,15,10,8,6,4,12,14,13,9,5,11,3,1,7,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:39C3C3C3CC3CC3CC3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s4s5;s3;s3;s2;s8;s7;s7s9;s10s11;s5;s9;s14s15;s11;s13;s14;s17;s18s20;s4;s4;s6;s6;s8;s8;s10;s10;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424087 0.000000 1.394851 2.439575 0.000000 1.530063 2.398415 2.668807 0.000000 2.370439 1.421421 3.671234 2.465206 0.000000 2.466984 2.397578 3.847771 1.578913 1.528652 0.000000 2.452732 2.801254 1.458006 3.941930 4.217328 4.835048 0.000000 2.558684 3.857211 1.520448 3.234954 4.926919 4.719694 2.563512 0.000000 2.506676 1.426909 2.897794 3.772712 2.515758 3.776611 2.476588 4.417265 0.000000 3.760124 4.884243 2.521599 4.585218 6.073395 6.015616 2.902368 1.545757 5.137790 0.000000 3.801023 4.292576 2.529199 5.193558 5.706914 6.248288 1.491710 2.891550 3.848545 2.542629 0.000000 2.844575 2.430301 2.492690 4.349728 3.772528 4.796693 1.410400 3.865948 1.431000 4.265955 2.529470 0.000000 4.304810 5.137534 2.919562 5.459517 6.488727 6.746216 2.524858 2.518071 4.983461 1.520775 1.430296 3.792549 0.000000 3.677272 2.440987 4.870086 3.853551 1.402227 2.674697 5.129630 6.226369 2.914622 7.287419 6.604882 4.338769 7.546791 0.000000 3.766664 2.425856 4.326133 4.795584 2.852159 4.354783 3.837337 5.846548 1.435386 6.546316 5.100468 2.571980 6.318125 2.505078 0.000000 4.180870 2.761617 5.088459 4.802608 2.426407 3.917027 4.927864 6.573046 2.458822 7.447790 6.302643 3.818577 7.428068 1.442867 1.403216 0.000000 4.976823 5.201774 3.821171 6.434028 6.613347 7.349928 2.549792 4.264570 4.429775 3.840330 1.422347 3.011369 2.450139 7.318276 5.439606 6.767435 0.000000 5.712757 6.522004 4.322614 6.837603 7.888539 8.152768 3.821085 3.761223 6.259251 2.557107 2.460638 4.968032 1.413505 8.915043 7.532569 8.713737 2.809681 0.000000 4.924474 3.852040 6.218298 4.714463 2.556296 3.229342 6.609124 7.476142 4.432151 8.608418 8.093387 5.856725 8.981480 1.518002 3.883449 2.575168 8.832201 10.366547 0.000000 6.236181 6.574869 4.979055 7.637802 7.992236 8.658442 3.844374 5.100024 5.832418 4.357350 2.469135 4.407803 2.836619 8.723728 6.816846 8.160666 1.409472 2.439898 10.237878 0.000000 6.551387 7.147605 5.186974 7.817962 8.559596 9.018298 4.347248 4.902738 6.626728 3.859532 2.855728 5.227601 2.461493 9.446303 7.758107 9.045973 2.444831 1.412543 10.942494 1.414484 0.000000 2.194424 3.164227 3.043280 1.106472 3.234047 2.231167 4.379109 3.276496 4.473943 4.768382 5.495112 4.933664 5.664972 4.574591 5.523829 5.540307 6.717158 6.976601 5.340674 7.855224 7.974374 0.000000 2.193380 3.161937 3.042676 1.107247 3.228684 2.231743 4.379513 3.276730 4.467488 4.435722 5.502607 4.927987 5.537017 4.564698 5.512907 5.528579 6.838104 6.874302 5.329711 7.957601 7.978705 1.772800 0.000000 3.238226 3.166681 4.569671 2.234519 2.192585 1.107298 5.573036 5.345820 4.478598 6.526384 6.967473 5.524089 7.376145 3.043182 4.936687 4.355389 8.116594 8.778499 3.260739 9.407292 9.706923 2.965638 2.381923 0.000000 3.230971 3.158331 4.561658 2.232678 2.191903 1.107361 5.562011 5.339870 4.472915 6.750224 6.951063 5.516999 7.463834 3.050051 4.936796 4.359935 8.003400 8.849948 3.275837 9.309560 9.693233 2.379006 2.970147 1.772275 0.000000 2.688810 4.096691 2.167174 2.823909 4.915236 4.388564 3.460423 1.105574 4.934493 2.193015 3.946899 4.637473 3.481230 6.286606 6.315642 6.849693 5.342877 4.650791 7.388572 6.168501 5.885435 2.817685 2.576601 4.865952 4.994617 0.000000 3.125936 4.377100 2.165474 3.705206 5.416279 5.172097 3.027360 1.110684 4.905401 2.174801 3.161707 4.315099 2.801828 6.703349 6.314259 7.046773 4.360262 3.844740 7.933058 5.097248 4.890658 3.429103 3.929681 5.924345 5.599439 1.778813 0.000000 4.654406 5.875159 3.484610 5.266211 6.999409 6.778477 3.958817 2.194447 6.210221 1.105618 3.438911 5.343965 2.168613 8.264917 7.628459 8.499042 4.600489 2.671977 9.538188 4.858692 4.073112 5.294055 5.012681 7.255389 7.447187 2.547278 2.494940 0.000000 3.846539 4.873817 2.803790 4.622692 5.996952 5.957581 3.165032 2.174354 5.131197 1.110298 3.002113 4.359125 2.164671 7.165781 6.474931 7.330485 4.288693 3.127523 8.452567 4.845411 4.379510 5.020405 4.287640 6.304353 6.817382 2.494253 3.085403 1.780111 0.000000 3.939801 3.426410 3.485221 5.442840 4.681005 5.820451 2.174919 4.737192 2.181444 4.892682 2.750484 1.095713 4.122602 5.025539 2.840356 4.225727 2.705630 5.079680 6.525778 4.025784 5.053555 6.019661 6.002446 6.521015 6.524140 5.589218 5.133951 5.947417 4.972588 0.000000 4.687755 3.432582 5.031114 5.827731 3.948192 5.450235 4.259147 6.531734 2.199379 7.063699 5.308833 2.863150 6.621523 3.488842 1.096443 2.169582 5.371941 7.712764 4.744730 6.676553 7.748221 6.535371 6.523190 6.017266 6.017963 7.112647 6.972945 8.157476 6.995508 2.695101 0.000000 5.277705 3.859166 6.169885 5.844445 3.412019 4.832971 5.923285 7.662356 3.448681 8.502934 7.243881 4.722291 8.420226 2.181380 2.160157 1.097567 7.586188 9.669653 2.751051 8.955680 9.917999 6.566724 6.553473 5.168717 5.175945 7.945431 8.125703 9.564985 8.361602 4.957096 2.482362 0.000000 5.107441 5.044540 4.166283 6.610538 6.401831 7.321723 2.774193 4.905870 4.053162 4.721578 2.182572 2.715480 3.445741 6.924580 4.845231 6.209333 1.095250 3.904344 8.429632 2.163728 3.430537 6.931223 7.142319 8.126350 7.929100 5.964822 4.987297 5.562566 5.117458 2.124359 4.625526 6.933318 0.000000 6.318505 7.266672 4.950851 7.282485 8.582342 8.689735 4.692395 4.097968 7.145756 2.754624 3.449653 5.919547 2.169138 9.685634 8.461341 9.588036 3.906800 1.097166 11.097830 3.435611 2.177641 7.363998 7.186672 9.252958 9.383560 4.810601 4.163746 2.431488 3.269545 6.107552 8.701583 10.572645 5.001345 0.000000 5.140632 4.228372 6.468421 4.733203 2.891875 3.222695 6.984520 7.630735 4.954188 8.717847 8.467411 6.341146 9.235704 2.181704 4.539602 3.311560 9.315184 10.634844 1.107342 10.702953 11.309432 5.443461 5.134938 2.874680 3.395227 7.409151 8.188354 9.611648 8.449246 7.061644 5.426890 3.522711 9.006311 11.295053 0.000000 5.821765 4.620059 7.047021 5.757779 3.467028 4.311006 7.267006 8.379672 4.925296 9.450757 8.723668 6.350438 9.708773 2.179146 4.072677 2.670060 9.334245 11.065919 1.103461 10.739647 11.541896 6.393197 6.381654 4.333895 4.347136 8.366437 8.835681 10.421212 9.278279 6.873073 4.735865 2.383388 8.827269 11.851173 1.785488 0.000000 5.142630 4.227170 6.472085 4.735163 2.889402 3.218721 6.986420 7.636370 4.956085 8.898323 8.466079 6.344760 9.318509 2.181882 4.544002 3.315366 9.229299 10.707393 1.107281 10.630600 11.311593 5.149441 5.436493 3.371198 2.885892 7.502870 7.965845 9.768975 8.850368 7.074902 5.432911 3.528024 8.840622 11.415905 1.777585 1.785344 0.000000 7.141105 7.346254 5.944238 8.577965 8.746609 9.516096 4.722012 6.154229 6.466211 5.453003 3.457129 5.063982 3.932304 9.365380 7.296586 8.673519 2.173862 3.436188 10.878049 1.095768 2.181808 8.794464 8.954968 10.290325 10.139107 7.234216 6.101274 5.934759 5.922162 4.492134 7.007712 9.381613 2.485841 4.345750 11.404536 11.299101 11.281799 0.000000 7.626380 8.243061 6.252201 8.861587 9.654413 10.092909 5.442878 5.861422 7.708416 4.736918 3.951392 6.300675 3.452179 10.538884 8.811966 10.116020 3.440063 2.180998 12.036701 2.183832 1.095671 8.983427 8.987073 10.773115 10.760050 6.800629 5.793265 4.766258 5.233624 6.064982 8.753062 10.969595 4.336350 2.511295 12.401568 12.628251 12.404585 2.519729 0.000000 C21H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:19,21,20,18,17,16,15,10,8,6,4,12,14,13,9,5,11,3,1,7,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:39C3C3C3CC3CC3CC3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s4s5;s3;s3;s2;s8;s7;s7s9;s10s11;s5;s9;s14s15;s11;s13;s14;s17;s18s20;s4;s4;s6;s6;s8;s8;s10;s10;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7983314 0.1823834 0.1506855 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= 13203 NPrTT= 67656 LenC2= 11669 LenP2D= 37813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.59D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -809.667740277418 -809.786481740602 -0.118741463184 -809.958585015076 -0.172103274474 -809.952607332845 0.005977682231 -809.963960959795 -0.011353626949 -809.964685175269 -0.000724215474 -809.964706375385 -0.000021200116 -809.964712696031 -0.000006320646 -809.964762989169 -0.000050293138 -809.964763141788 -0.000000152619 -809.964763321645 -0.000000179857 -809.964763617849 -0.000000296204 -809.964763645902 -0.000000028052 -809.964763646422 -0.000000000521 -809.964763646478 -0.000000000056 -809.964763646515 -0.000000000037 -809.964763646520 -0.000000000005 -809.964763647 17 8.056393480968e+02 -4.901377866056e+03 1.774786991342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063815. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.05D+03 1.96D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.77D+02 2.19D+00. 117 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.82D-01 6.44D-02. 117 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.57D-04 1.24D-03. 73 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.07D-08 1.83D-05. 10 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.06D-11 1.82D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 7.96D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.035 -6.032 233.500 2.134 2.686 108.942 714.651 -32.578 498.714 6.885 7.436 185.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3836.500S 2017-06-21T09:25:11.000+02:00 -9.90984 -9.90914 -9.90826 -9.90823 -9.90570 -9.90516 -9.90392 -9.90384 -9.90271 -9.90210 -9.90069 -9.89980 -9.89855 -9.89841 -9.89841 -9.89840 -9.89832 -9.89692 -9.89578 -9.89445 -9.89013 -0.80490 -0.78297 -0.74892 -0.73612 -0.71952 -0.69239 -0.67561 -0.66049 -0.64370 -0.63744 -0.62051 -0.57915 -0.56227 -0.55370 -0.53880 -0.51801 -0.50971 -0.49743 -0.45288 -0.44284 -0.43256 -0.42154 -0.41510 -0.40681 -0.40154 -0.38687 -0.38124 -0.37759 -0.36924 -0.36793 -0.36344 -0.34567 -0.34280 -0.33970 -0.33133 -0.32857 -0.32552 -0.32252 -0.31812 -0.30992 -0.30394 -0.29612 -0.28747 -0.27407 -0.27273 -0.26985 -0.24245 -0.22628 -0.21527 -0.19185 -0.17308 -0.06651 -0.04379 -0.03000 -0.01080 0.00564 0.05559 0.07843 0.08763 0.09349 0.10117 0.10830 0.11178 0.11471 0.11934 0.12459 0.13166 0.13461 0.13645 0.14522 0.14759 0.15399 0.15683 0.16120 0.16530 0.17124 0.17244 0.17910 0.18742 0.19712 0.20295 0.20364 0.21886 0.22558 0.22832 0.22917 0.23573 0.23757 0.24231 0.24627 0.25753 0.26453 0.27102 0.27455 0.28373 0.28777 0.28822 0.29576 0.29692 0.30353 0.31178 0.31711 0.32599 0.32757 0.33954 0.34312 0.34643 0.35282 0.35702 0.35945 0.36167 0.36422 0.36824 0.37329 0.37376 0.38226 0.38291 0.38733 0.39745 0.40078 0.40861 0.41220 0.41713 0.42245 0.42510 0.43918 0.44406 0.45451 0.45492 0.46433 0.46907 0.47369 0.48106 0.49835 0.50774 0.51710 0.52125 0.52778 0.53713 0.54165 0.54976 0.56025 0.56049 0.56904 0.57615 0.59527 0.60487 0.61889 0.62122 0.63262 0.64499 0.66208 0.66404 0.67590 0.68472 0.70350 0.71214 0.74264 0.78288 0.78354 0.80937 0.81614 0.87300 0.87663 0.88977 0.90680 0.91903 0.93279 0.94890 0.96138 0.96794 0.98254 0.98833 0.99320 0.99839 1.00978 1.02452 1.03472 1.05495 1.09073 1.10642 1.10827 1.12142 1.14205 1.15482 1.16127 1.17129 1.18110 1.19235 1.20202 1.21336 1.23104 1.23193 1.26248 1.27870 1.28783 1.30779 1.31268 1.33821 1.40004 1.42452 1.44515 1.47213 1.55110 22.28087 22.44273 22.52010 22.56757 22.58650 22.58894 22.60529 22.62036 22.64154 22.64458 22.67156 22.68496 22.68622 22.70410 22.72288 22.73565 22.75440 22.78510 22.80353 22.83988 22.87819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C 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 H H H H 0.072902 -0.218041 0.248695 -0.554290 0.159310 -0.542776 0.245530 -0.594632 0.609880 -0.608480 0.135255 -0.715697 0.360871 0.324703 -0.490257 -0.442855 -0.367432 -0.436456 -0.819250 -0.263662 -0.243596 0.234703 0.232428 0.231005 0.232342 0.230585 0.229522 0.225319 0.226945 0.238765 0.238879 0.221954 0.229442 0.233753 0.227458 0.228767 0.227402 0.225307 0.225700 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 C C C C C C C C C C C C C C C C C C C C C 0.072902 -0.218041 0.248695 -0.087159 0.159310 -0.079428 0.245530 -0.134525 0.609880 -0.156216 0.135255 -0.476932 0.360871 0.324703 -0.251377 -0.220901 -0.137990 -0.202703 -0.135623 -0.038354 -0.017896 0.00000 3.42630443e-01 6.11788106e-01 -1.89897023e-02 3.92034943e+02 -6.03153479e+00 2.33499609e+02 2.13353579e+00 2.68607507e+00 1.08942472e+02 -9.7855 -2.8916 0.0003 0.0005 0.0008 4.1910 44.6552 49.9877 64.6499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.6517 49.9428 64.6208 101.2282 111.2335 129.1314 172.0347 194.8091 221.6614 241.5177 251.0821 279.3185 318.2510 339.8508 366.8934 421.8608 437.4019 467.9987 481.6263 491.9564 508.7208 526.1446 547.6128 554.2440 595.0768 598.9472 617.3272 626.4810 656.8690 717.8811 733.4051 746.6307 758.4206 769.2679 773.8079 803.1290 811.5917 844.1187 872.6167 878.8226 899.7502 905.0730 943.1036 947.1118 959.5141 961.4251 983.9691 990.9266 997.2637 1018.5806 1031.9020 1040.0221 1044.4026 1051.6288 1095.3532 1118.0030 1139.9184 1160.1081 1174.6408 1176.0482 1183.5636 1202.6351 1202.9270 1217.0813 1230.5961 1240.1662 1245.3153 1272.0434 1284.8015 1304.2237 1313.7598 1334.7894 1348.2741 1370.6504 1379.8750 1395.4205 1417.5142 1439.0489 1448.3976 1454.5875 1459.7719 1462.3315 1465.3603 1468.1845 1469.0998 1482.0507 1493.3836 1497.8597 1580.3830 1599.8053 1610.1142 1620.6391 1633.8962 2955.4531 2964.4844 2966.9695 2977.3214 2991.2084 3017.4491 3034.4551 3038.6187 3039.1940 3041.8389 3080.4285 3112.2483 3115.5336 3126.3661 3134.5298 3138.8652 3143.3467 3160.4797 2.2904 1.3081 3.6850 2.5257 2.4322 3.7289 3.1468 3.0079 3.0762 3.4295 3.5332 3.8791 3.1472 3.4660 4.6769 3.0579 4.1968 3.6879 3.4967 4.8787 3.6477 4.4035 2.8326 4.0244 3.8974 4.1444 5.6085 5.1758 3.6537 3.0912 3.3412 2.9322 1.9365 3.8219 1.6302 4.1353 1.3895 2.0899 1.3828 3.4089 2.6188 1.7805 2.8564 1.4158 2.3628 1.3862 1.3330 1.9366 1.9923 4.4633 2.6403 1.6327 2.1779 2.4234 2.1414 1.9910 1.1742 1.1854 1.2959 1.4902 1.7478 1.7650 1.1452 1.6436 1.5588 1.4064 2.4779 1.6867 1.6075 2.0689 1.9169 3.8445 1.7837 2.8677 6.3413 1.2591 3.0046 1.5979 2.2705 1.4752 1.1386 1.5976 1.5336 1.0641 1.2115 1.8708 3.5535 3.1657 6.4979 8.8488 6.4167 7.9466 8.6938 1.0678 1.0624 1.0377 1.0592 1.0621 1.1019 1.0943 1.0975 1.0984 1.1004 1.0980 1.0864 1.0866 1.0880 1.0910 1.0960 1.0927 1.1005 0.0027 0.0019 0.0091 0.0152 0.0177 0.0366 0.0549 0.0673 0.0891 0.1179 0.1312 0.1783 0.1878 0.2359 0.3709 0.3206 0.4731 0.4759 0.4779 0.6957 0.5562 0.7182 0.5005 0.7284 0.8132 0.8760 1.2593 1.1969 0.9288 0.9386 1.0589 0.9631 0.6563 1.3326 0.5751 1.5715 0.5392 0.8774 0.6204 1.5512 1.2491 0.8593 1.4969 0.7483 1.2817 0.7549 0.7604 1.1204 1.1674 2.7283 1.6565 1.0405 1.3996 1.5790 1.5138 1.4662 0.8990 0.9399 1.0535 1.2143 1.4425 1.5040 0.9764 1.4344 1.3908 1.2745 2.2641 1.6081 1.5634 2.0734 1.9493 4.0357 1.9105 3.1743 7.1139 1.4445 3.5571 1.9497 2.8064 1.8390 1.4295 2.0129 1.9402 1.3514 1.5406 2.4211 4.6693 4.1847 9.5621 13.3435 9.8011 12.2972 13.6744 5.4951 5.5010 5.3819 5.5320 5.5989 5.9113 5.9370 5.9702 5.9777 5.9989 6.1388 6.1997 6.2141 6.2657 6.3158 6.3622 6.3612 6.4765 0.9631 0.0017 0.1163 0.0666 0.5335 0.1106 1.8740 1.0598 6.2086 0.1182 3.9303 0.3560 0.4065 0.1497 0.4500 1.3126 0.6235 3.7381 1.0113 0.3304 2.4898 0.9600 0.4172 4.3282 2.2223 4.6570 0.9206 1.2009 8.3584 13.0288 8.8458 5.9841 2.6700 4.3989 58.6932 2.8325 21.9927 0.5123 0.1554 4.2732 5.6762 30.3515 4.3810 1.2746 9.4280 2.7740 0.0284 1.2732 0.7074 1.0097 2.9264 4.6749 6.3419 2.8458 0.5960 5.3525 0.2694 2.0251 1.0794 0.7036 4.8902 0.8616 0.1701 0.7983 4.2885 0.1036 7.7485 4.3295 6.2166 3.0186 2.2947 6.2460 3.1011 1.0709 1.8797 5.2583 7.9998 2.6726 4.2530 7.3475 7.3371 4.5323 3.6512 14.1002 13.6678 4.9203 12.8031 40.5574 2.8736 15.4386 2.2856 6.9681 2.0959 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