Gaussian 09 GINC-KIMIK2062 CBGUSER 000104143 EM64L-G09RevD.01 28-Jul-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 292.2257999999998 0 1 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,10,14,12,11,9,8,7,6,4,5,3,2,1/E:(4,5)(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1;s2s8;s8;s3s10;s7s11;s9s12;s6;s14;s14;s15;s16;s17s18;s2;s3;s10;s6;s13;s15;s16;s7;s7;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21477.inp" -scrdir="/scratch/" chk=000104143.chk nprocshared=4 mem=3GB #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 000104143 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 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 1 1 1 1 2 2 3 3 6 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 4 5 6 8 9 20 11 21 14 23 12 27 28 9 10 13 11 22 12 13 24 15 16 17 25 18 26 19 29 19 30 31 32 33 34 35 36 37 1.451 1.4503 1.7228 1.77 1.3626 1.4261 1.3631 1.4258 1.4277 1.0285 1.412 1.0112 1.0113 1.3844 1.385 1.3947 1.3949 1.0858 1.3949 1.3947 1.0851 1.3949 1.3949 1.3948 1.0855 1.395 1.087 1.3948 1.0862 1.395 1.086 1.0859 1.0954 1.0953 1.0951 1.0948 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 9 11 1 1 14 12 12 27 1 1 9 2 2 8 8 8 11 3 3 10 7 7 11 9 9 12 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 32 32 33 3 3 3 35 35 36 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 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 20 20 20 20 20 20 21 21 21 21 21 21 5 6 8 6 8 8 20 21 14 23 23 27 28 28 9 10 10 8 13 13 11 22 22 10 12 12 11 13 13 12 24 24 15 16 16 17 25 25 18 26 26 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.7818 109.0031 106.8335 110.0316 107.774 101.8703 117.013 116.9878 118.8015 115.8469 114.8751 119.8696 120.1702 119.9467 120.1438 118.3769 121.4792 121.7062 119.027 119.2668 119.2441 121.947 118.8086 119.103 120.8951 120.0019 120.5912 119.4077 120.0011 120.0068 123.4392 116.554 120.0097 119.9952 119.9951 120.007 121.5256 118.4446 119.9996 120.6542 119.346 120.0024 120.0144 119.9821 119.9987 120.0075 119.9938 119.9972 120.0053 119.9975 111.672 111.7012 107.0168 112.5588 106.7314 106.7456 110.4085 108.2583 110.8752 108.6268 109.9769 108.6296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 8 8 4 4 5 5 6 6 20 20 9 9 9 21 21 11 11 11 1 1 23 23 27 27 28 28 1 1 10 10 1 1 9 9 2 2 8 8 8 8 22 22 3 3 10 10 7 7 11 11 6 6 16 16 6 6 15 15 14 14 25 25 14 14 26 26 15 15 29 29 16 16 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 20 20 20 11 11 21 21 21 14 14 14 14 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 14 23 14 23 14 23 9 10 9 10 9 10 8 13 32 33 34 10 12 35 36 37 15 16 15 16 11 13 11 13 2 13 2 13 11 22 11 22 12 24 12 24 3 12 3 12 7 13 7 13 9 24 9 24 17 25 17 25 18 26 18 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 165.8624 22.7594 -60.9243 155.9727 53.196 -89.907 -44.2785 135.7216 -174.2147 5.7854 70.0034 -109.9965 -179.9998 -0.0263 63.5613 -63.4841 -179.9779 89.9774 -90.002 -62.7951 178.4143 59.3472 60.0116 -120.0351 -156.5417 23.4115 -1.108 178.9117 -179.7684 0.2513 -0.0148 -179.9883 179.9851 0.0116 179.9911 0.1524 -0.0087 -179.8475 -179.9849 -0.0153 -0.0107 179.9589 -179.9746 0.005 -0.1308 179.8488 -0.0052 179.9749 -179.9844 -0.0042 179.9875 0.0159 0.0071 -179.9645 179.9723 1.7367 0.0191 -178.2166 -179.9688 0.1635 -0.0156 -179.8832 -0.0166 -179.6368 178.273 -1.3472 0.0096 -179.9546 179.879 -0.0852 0.0106 -179.9361 179.6309 -0.3158 -0.0071 179.9396 179.9571 -0.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 66918 LenC2= 11884 LenP2D= 37661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.99D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00825 0.01041 0.01300 0.01354 0.01512 0.01581 0.01708 0.01825 0.01886 0.02009 0.02083 0.02138 0.02156 0.02156 0.02157 0.02158 0.02158 0.02160 0.02162 0.02165 0.02176 0.02192 0.02252 0.02331 0.02458 0.02551 0.02990 0.08701 0.09327 0.10041 0.10202 0.10438 0.10741 0.10763 0.11945 0.13737 0.15054 0.15638 0.15857 0.15947 0.15998 0.16000 0.16000 0.16001 0.16008 0.16019 0.16064 0.16068 0.16101 0.16281 0.16667 0.17914 0.20160 0.21988 0.22003 0.22916 0.23260 0.23766 0.23977 0.24735 0.24882 0.25123 0.25331 0.25731 0.26081 0.27098 0.31941 0.32579 0.34149 0.34203 0.34255 0.34366 0.34413 0.34602 0.35178 0.35262 0.35285 0.35315 0.35365 0.35809 0.36499 0.39246 0.41224 0.42063 0.42243 0.42434 0.42911 0.43558 0.43861 0.44296 0.45727 0.45793 0.46239 0.46439 0.46495 0.46695 0.46994 0.47898 0.48321 0.50336 0.54734 0.56144 0.58843 0.95580 RFO step: Lambda=-7.09906884D-07. 1 2 3 0.00190771 0.00000196 0.00000000 0.00000119 0.00000072 0.00000072 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 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 3.06031 3.07643 3.70527 3.54476 2.65328 2.77273 2.66154 2.76957 2.68843 1.96344 2.61548 1.92253 1.91795 2.66564 2.66300 2.67072 2.64475 2.06855 2.71306 2.68278 2.06838 2.69144 2.69261 2.66249 2.06653 2.66549 2.07402 2.67800 2.07062 2.67423 2.07101 2.07031 2.09204 2.08935 2.07785 2.09121 2.07810 2.09111 2.10195 1.82522 1.94991 1.87434 1.83442 1.86557 2.05794 2.03969 2.00488 1.75733 1.98062 2.06750 2.12317 2.09249 2.10337 2.05005 2.12886 2.03554 2.17149 2.07537 2.07616 2.06000 2.14702 2.19173 1.98656 2.10487 2.06188 2.14119 2.08006 2.10052 2.10513 2.07747 2.07497 2.11986 2.08743 2.08939 2.07520 2.11856 2.09625 2.08418 2.10267 2.10570 2.08459 2.09275 2.09775 2.08990 2.09543 2.08898 2.09770 2.09651 1.94060 1.93320 1.83487 1.92188 1.91515 1.91635 1.93663 1.84011 1.93578 1.91757 1.91362 1.91906 3.08452 0.94990 -0.94643 -3.08105 1.01467 -1.11995 -0.98327 2.11339 2.99184 -0.19469 1.00352 -2.18301 2.89175 -0.29314 1.21455 -0.92840 -2.99732 0.01931 -3.13070 -1.07986 3.12811 1.05157 1.22114 -1.96678 -3.05311 0.04216 0.00018 -3.13056 -3.13518 0.01726 -0.11927 3.06312 3.06933 -0.03146 -3.07259 0.06681 0.02337 -3.12041 -3.08632 0.04208 0.01106 3.13946 3.13770 0.00504 -0.00159 -3.13424 -0.00605 3.12508 3.12760 -0.02446 -3.13639 0.01819 0.01616 -3.11245 3.08646 -0.04652 -0.00969 3.14052 -3.05471 0.07356 0.04024 -3.11468 -0.01862 3.14128 3.11414 -0.00914 -0.04258 3.11474 3.11249 -0.01338 0.01653 -3.12223 3.13972 0.00096 0.01425 -3.13017 3.14006 -0.00436 0.00026 0.00016 -0.00007 -0.00033 -0.00004 -0.00003 0.00003 0.00000 -0.00001 -0.00007 -0.00002 0.00000 0.00002 0.00008 0.00000 -0.00004 0.00003 -0.00004 -0.00003 -0.00005 -0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00008 -0.00003 0.00011 0.00003 0.00005 -0.00007 0.00005 0.00001 0.00003 0.00002 -0.00005 0.00002 0.00006 -0.00009 -0.00001 -0.00004 0.00006 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00002 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00014 -0.00013 -0.00124 -0.00012 -0.00013 -0.00014 -0.00014 0.00056 -0.00010 -0.00005 0.00001 0.00004 0.00023 0.00014 -0.00012 0.00008 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0.00020 0.00012 -0.00016 -0.00015 -0.00017 -0.00017 0.00122 -0.00008 0.00130 0.00000 -0.00117 -0.00132 -0.00002 -0.00016 0.00014 0.00014 0.00029 0.00030 0.00010 0.00013 0.00016 0.00019 -0.00020 0.00001 -0.00026 -0.00004 0.00002 0.00004 -0.00001 0.00002 0.00018 0.00013 -0.00004 -0.00009 -0.00011 -0.00004 -0.00013 -0.00006 0.00001 -0.00006 0.00006 -0.00002 0.00030 0.00023 -0.00109 -0.00077 -0.00002 -0.00003 0.00006 0.00001 -0.00009 -0.00008 -0.00004 -0.00001 0.00002 0.00011 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00004 -0.00002 -0.00006 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00007 -0.00004 -0.00002 0.00013 0.00005 -0.00009 -0.00025 -0.00008 0.00026 0.00010 0.00019 0.00014 0.00046 0.00026 -0.00006 0.00010 -0.00003 0.00006 0.00007 -0.00013 0.00005 -0.00014 0.00010 0.00003 -0.00008 0.00005 0.00006 -0.00012 0.00006 0.00007 -0.00005 -0.00002 -0.00004 0.00002 0.00003 -0.00018 0.00023 -0.00002 0.00003 -0.00010 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0.00079 0.00038 0.00053 0.00012 -0.00032 -0.00026 -0.00007 0.00000 0.00026 -0.00036 0.00069 0.00008 -0.00047 -0.00058 0.00007 -0.00003 0.00014 0.00008 0.00025 0.00019 0.00054 0.00053 -0.00014 -0.00015 -0.00057 -0.00054 0.00012 0.00015 0.00005 0.00008 0.00006 0.00009 -0.00001 0.00000 -0.00004 -0.00003 0.00005 -0.00006 0.00003 -0.00008 -0.00007 0.00004 -0.00008 0.00003 3.06083 3.07680 3.70405 3.54275 2.65314 2.77256 2.66145 2.76945 2.68889 1.96326 2.61539 1.92253 1.91800 2.66598 2.66309 2.67057 2.64480 2.06845 2.71305 2.68267 2.06837 2.69120 2.69248 2.66263 2.06647 2.66561 2.07397 2.67794 2.07062 2.67421 2.07101 2.07032 2.09209 2.08939 2.07782 2.09126 2.07803 2.09126 2.10211 1.82518 1.95010 1.87347 1.83421 1.86641 2.05816 2.03969 2.00474 1.75837 1.98068 2.06781 2.12336 2.09200 2.10347 2.05051 2.12829 2.03531 2.17136 2.07573 2.07645 2.06020 2.14654 2.19156 1.98675 2.10485 2.06186 2.14125 2.08003 2.10047 2.10489 2.07775 2.07469 2.11987 2.08773 2.08921 2.07522 2.11872 2.09612 2.08439 2.10259 2.10567 2.08462 2.09275 2.09765 2.08995 2.09548 2.08910 2.09761 2.09647 1.94062 1.93329 1.83497 1.92168 1.91522 1.91630 1.93670 1.84015 1.93589 1.91806 1.91332 1.91867 3.08544 0.95013 -0.94586 -3.08117 1.01499 -1.12032 -0.98270 2.11369 2.99222 -0.19458 1.00461 -2.18218 2.89168 -0.29295 1.21490 -0.92787 -2.99682 0.01589 -3.13354 -1.07596 3.13137 1.05522 1.22214 -1.96507 -3.05082 0.04515 0.00026 -3.13037 -3.13455 0.01800 -0.11961 3.06255 3.06924 -0.03179 -3.07180 0.06719 0.02390 -3.12029 -3.08664 0.04182 0.01099 3.13945 3.13795 0.00469 -0.00090 -3.13417 -0.00652 3.12451 3.12767 -0.02449 -3.13625 0.01826 0.01641 -3.11226 3.08699 -0.04599 -0.00983 3.14037 -3.05527 0.07301 0.04036 -3.11454 -0.01857 3.14136 3.11420 -0.00905 -0.04259 3.11474 3.11245 -0.01340 0.01658 -3.12229 3.13975 0.00088 0.01418 -3.13014 3.13998 -0.00433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000042 0.005485 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112843e-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 1 1 1 1 2 2 3 3 6 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 4 5 6 8 9 20 11 21 14 23 12 27 28 9 10 13 11 22 12 13 24 15 16 17 25 18 26 19 29 19 30 31 32 33 34 35 36 37 1.6194 1.628 1.9607 1.8758 1.4041 1.4673 1.4084 1.4656 1.4227 1.039 1.3841 1.0174 1.0149 1.4106 1.4092 1.4133 1.3995 1.0946 1.4357 1.4197 1.0945 1.4242 1.4249 1.4089 1.0936 1.4105 1.0975 1.4171 1.0957 1.4151 1.0959 1.0956 1.1071 1.1056 1.0996 1.1066 1.0997 1.1066 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 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 4 4 4 5 5 6 9 11 1 1 14 12 12 27 1 1 9 2 2 8 8 8 11 3 3 10 7 7 11 9 9 12 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 32 32 33 3 3 3 35 35 36 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 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 20 20 20 20 20 20 21 21 21 21 21 21 5 6 8 6 8 8 20 21 14 23 23 27 28 28 9 10 10 8 13 13 11 22 22 10 12 12 11 13 13 12 24 24 15 16 16 17 25 25 18 26 26 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.4329 104.5774 111.7215 107.3915 105.1043 106.8894 117.9112 116.8659 114.8714 100.6877 113.481 118.4592 121.6489 119.8909 120.5141 117.4589 121.9749 116.6281 124.417 118.9097 118.9552 118.0293 123.0154 125.5771 113.8212 120.5999 118.1372 122.6812 119.1787 120.3507 120.6148 119.0303 118.8872 121.4593 119.6007 119.7132 118.9002 121.3846 120.1065 119.4148 120.4743 120.6476 119.4382 119.9059 120.192 119.7424 120.0595 119.6897 120.1892 120.1209 111.1883 110.7642 105.1305 110.1158 109.7299 109.7988 110.9609 105.4305 110.9123 109.8685 109.6421 109.9539 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 8 8 4 4 5 5 6 6 20 20 9 9 9 21 21 11 11 11 1 1 23 23 27 27 28 28 1 1 10 10 1 1 9 9 2 2 8 8 8 8 22 22 3 3 10 10 7 7 11 11 6 6 16 16 6 6 15 15 14 14 25 25 14 14 26 26 15 15 29 29 16 16 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 20 20 20 11 11 21 21 21 14 14 14 14 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 14 23 14 23 14 23 9 10 9 10 9 10 8 13 32 33 34 10 12 35 36 37 15 16 15 16 11 13 11 13 2 13 2 13 11 22 11 22 12 24 12 24 3 12 3 12 7 13 7 13 9 24 9 24 17 25 17 25 18 26 18 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 176.7302 54.4255 -54.2267 -176.5313 58.136 -64.1687 -56.3372 121.0883 171.4196 -11.155 57.4973 -125.0773 165.6851 -16.7956 69.5888 -53.1935 -171.7337 1.1061 -179.3758 -61.8715 179.2278 60.2507 69.9659 -112.6882 -174.9304 2.4155 0.0102 -179.368 -179.6328 0.9889 -6.8336 175.5041 175.8596 -1.8028 -176.0463 3.8281 1.339 -178.7866 -176.8332 2.411 0.6335 179.8777 179.7767 0.2889 -0.0911 -179.5789 -0.3465 179.0542 179.1981 -1.4012 -179.702 1.0419 0.9259 -178.3301 176.8409 -2.6654 -0.5553 179.9384 -175.0218 4.2144 2.3055 -178.4582 -1.0668 179.9824 178.4269 -0.5239 -2.4394 178.4617 178.3325 -0.7664 0.947 -178.8908 179.8929 0.0552 0.8164 -179.3457 179.9124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2257999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,10,14,12,11,9,8,7,6,4,5,3,2,1/E:(4,5)(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1;s2s8;s8;s3s10;s7s11;s9s12;s6;s14;s14;s15;s16;s17s18;s2;s3;s10;s6;s13;s15;s16;s7;s7;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012387 0.000000 5.091022 5.515245 0.000000 1.450997 2.818112 6.052579 0.000000 1.450330 4.402669 5.027029 2.509856 0.000000 1.722796 3.250734 5.904667 2.588700 2.604464 0.000000 5.950830 4.799510 2.813783 6.528257 6.530676 6.530865 0.000000 1.769955 2.399244 3.638056 2.593375 2.608338 2.712051 4.180961 0.000000 2.740521 1.362631 4.152688 3.050690 3.884181 3.293205 3.701625 1.384440 0.000000 2.716859 3.667688 2.377696 3.735080 2.878532 3.670900 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-0.03552 -0.03100 1.17415 0.81403 0.73724 0.54007 0.89199 0.89830 0.90726 0.23822 0.15078 0.21171 1.17436 0.81403 0.76436 0.31023 0.82258 0.82687 0.94037 0.14101 -0.09180 -0.17043 1.17433 0.81404 0.75453 0.52811 0.77984 0.90724 0.95503 0.17872 0.06735 0.19916 1.17433 0.81406 0.75265 0.51876 0.80844 0.91469 0.91949 0.22672 0.16162 0.09882 1.17439 0.81412 0.75674 0.51057 0.78322 0.91303 0.92761 0.22618 0.09014 0.02912 1.17438 0.81413 0.75713 0.50123 0.78346 0.90052 0.94060 0.19808 -0.00139 0.14290 1.17437 0.81416 0.75469 0.51448 0.79207 0.92031 0.91683 0.21783 0.15287 -0.00475 1.17427 0.81428 0.74858 0.68453 0.91067 0.96232 0.79629 0.16545 0.21284 0.09699 1.17430 0.81431 0.74803 0.67418 0.91419 0.80221 0.94468 0.17883 0.10826 0.17967 0.50791 0.18849 0.48285 0.18346 0.51824 0.23286 0.51288 0.19403 0.51891 0.25286 0.49272 0.18252 0.49776 0.19764 0.52009 0.24329 0.52053 0.24907 0.52055 0.24612 0.51690 0.26480 0.51555 0.25213 0.51540 0.22503 0.51764 0.24909 0.51708 0.24649 0.51965 0.26774 -3.2938 -4.6419 8.1539 9.9440 -121.1360 -124.3775 -130.1877 -2.4080 -10.2394 14.6464 4.0977 0.8562 -4.9540 -2.4080 -10.2394 14.6464 -75.8016 -108.8842 76.9755 -17.2109 -31.2404 51.4112 -19.1096 -12.4884 53.3140 6.8091 -3475.1156 -2680.5735 -1478.0482 0.5377 -165.7736 -3.2696 187.8860 46.2733 79.3451 -905.7162 -772.2188 -687.2940 -5.8248 -11.4765 -69.5925 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 0 292.2257999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,10,14,12,11,9,8,7,6,4,5,3,2,1/E:(4,5)(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1;s2s8;s8;s3s10;s7s11;s9s12;s6;s14;s14;s15;s16;s17s18;s2;s3;s10;s6;s13;s15;s16;s7;s7;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018790 0.000000 5.313049 5.638393 0.000000 1.619446 3.213478 6.328857 0.000000 1.627976 4.547741 5.231102 2.818468 0.000000 1.960744 3.124058 6.560604 2.839983 2.898797 0.000000 6.067668 4.949689 2.658109 6.801580 6.651824 6.983904 0.000000 1.875805 2.395101 3.751592 2.896511 2.785756 3.082248 4.195715 0.000000 2.862769 1.404054 4.237169 3.449390 4.101488 3.541580 3.739899 1.410597 0.000000 2.818203 3.709413 2.497199 3.941458 2.979750 4.166609 3.704800 1.409196 2.465947 0.000000 4.129123 4.233479 1.408424 5.114463 4.370996 5.329165 2.418875 2.419539 2.834008 1.399544 0.000000 4.685815 3.771890 2.382902 5.463755 5.334731 5.642226 1.384054 2.812602 2.457731 2.462837 1.435690 0.000000 4.172292 2.492360 3.696234 4.756077 5.211438 4.872773 2.460287 2.432007 1.413282 2.840622 2.462529 1.419668 0.000000 2.866158 3.800357 6.397541 4.118606 3.318327 1.422653 6.920028 3.475166 3.959180 4.263749 5.297351 5.666086 5.072499 0.000000 3.437424 5.071069 6.599258 4.817589 3.178546 2.451549 7.591902 4.197527 4.996532 4.621476 5.717004 6.368740 6.039806 1.424247 0.000000 3.905811 3.786059 6.558376 5.089096 4.552988 2.483957 6.650915 3.949430 4.011364 4.730877 5.461593 5.544317 4.869266 1.424868 2.462427 0.000000 4.723808 6.055024 6.950497 6.177437 4.340814 3.740078 7.981473 5.155075 5.875327 5.357176 6.249770 6.898841 6.714228 2.450060 1.408927 2.826478 0.000000 5.087894 5.050622 6.948550 6.400613 5.439279 3.765225 7.133005 4.982054 5.093825 5.482277 6.053149 6.184461 5.719949 2.456841 2.836394 1.410516 2.448982 0.000000 5.426728 6.057839 7.131133 6.867083 5.354056 4.258373 7.780502 5.505284 5.929572 5.760949 6.419071 6.828061 6.586057 2.837411 2.455394 2.449454 1.417138 1.415140 0.000000 4.435157 1.467265 6.507599 4.330148 5.992426 4.412456 5.235246 3.722224 2.460270 4.918383 5.154664 4.330446 2.914850 5.060555 6.404386 4.787747 7.311774 5.969428 7.136577 0.000000 5.474391 6.500025 1.465592 6.572893 4.949342 6.812745 4.123319 4.297669 5.145879 2.890030 2.448925 3.727455 4.908780 6.599380 6.497928 6.982005 6.796565 7.293489 7.199920 7.552134 0.000000 2.875882 4.546450 2.824575 4.085152 2.421740 4.327755 4.612316 2.152626 3.436448 1.094627 2.196901 3.474687 3.934075 4.377023 4.409074 5.078479 5.132939 5.744417 5.766473 5.850423 2.626960 0.000000 2.383209 2.407075 6.776221 2.862845 3.686761 1.039007 6.804421 3.154118 3.188754 4.433953 5.448997 5.499987 4.511507 2.069154 3.347341 2.593980 4.514065 3.993775 4.777667 3.531129 7.228704 4.816733 0.000000 5.045554 2.773077 4.554881 5.461108 6.211463 5.531107 2.706225 3.431438 2.184247 3.934985 3.451375 2.172921 1.094540 5.741787 6.827335 5.339599 7.459251 6.162368 7.177128 2.617042 5.863633 5.028506 5.002376 0.000000 3.259647 5.474158 6.796366 4.530550 2.625110 2.656190 8.039463 4.373136 5.369328 4.728693 5.962390 6.767999 6.496792 2.174806 1.093558 3.446877 2.187630 3.929705 3.453685 6.871282 6.519241 4.312220 3.678468 7.361589 0.000000 4.085107 3.139750 6.705679 5.029954 5.061406 2.719743 6.380163 3.933138 3.616848 4.900773 5.504639 5.316148 4.418542 2.184238 3.453927 1.097526 3.923829 2.182736 3.446722 3.906765 7.330669 5.445927 2.386994 4.700841 4.347442 0.000000 6.578609 5.817730 2.237991 7.393097 6.943512 7.597629 1.017359 4.741752 4.528911 3.967658 2.572886 2.071863 3.363135 7.456553 7.971315 7.250455 8.274745 7.623725 8.122617 6.208187 3.629511 4.705676 7.527426 3.715106 8.371131 7.098902 0.000000 6.688340 5.129833 3.670270 7.308619 7.432919 7.470619 1.014933 4.828485 4.104409 4.553186 3.356179 2.102343 2.703560 7.435862 8.229809 7.028179 8.614556 7.515727 8.295402 5.130755 5.134449 5.522752 7.164125 2.522495 8.742491 6.617879 1.759049 0.000000 5.416436 7.042951 7.389123 6.870648 4.732326 4.617410 8.688339 5.924669 6.777534 5.950535 6.847363 7.640400 7.591123 3.441226 2.168684 3.922194 1.095724 3.442045 2.181115 8.341730 7.031279 5.551912 5.474468 8.391454 2.517063 5.019510 8.880540 9.384313 0.000000 5.970746 5.454940 7.382377 7.221548 6.437777 4.651784 7.256430 5.652242 5.538017 6.146136 6.522460 6.459592 5.968412 3.448640 3.932313 2.173568 3.443597 1.095931 2.181139 6.154788 7.862856 6.526569 4.699885 6.244540 5.025577 2.510859 7.773285 7.518582 4.349639 0.000000 6.479386 7.045554 7.688566 7.946297 6.310079 5.353573 8.358160 6.458563 6.859549 6.585430 7.119507 7.526097 7.388116 3.932940 3.446337 3.441883 2.184024 2.181491 1.095559 8.066160 7.711225 6.563008 5.856242 7.941660 4.359670 4.352363 8.627565 8.858798 2.514351 2.513874 0.000000 5.131425 2.133692 6.573804 5.273112 6.606532 4.914017 5.015341 4.195359 2.843477 5.256279 5.290016 4.294084 2.915905 5.285909 6.636583 4.717427 7.362853 5.719801 6.979046 1.107061 7.717794 6.247929 4.055765 2.343349 7.249350 3.749459 6.013078 4.775114 8.419086 5.715610 7.815777 0.000000 4.822685 2.127335 6.421622 4.513030 6.346455 5.178076 5.006227 3.972988 2.721011 5.037474 5.132834 4.223298 2.898850 5.917509 7.197144 5.756344 8.148883 6.933263 8.045326 1.105636 7.522378 5.997314 4.366045 2.506062 7.573538 4.936757 5.974183 4.839765 9.142086 7.139019 8.976033 1.813816 0.000000 4.727990 2.050391 7.502883 4.395259 6.341765 4.427641 6.332461 4.422284 3.329860 5.728178 6.123469 5.392775 3.982868 5.213488 6.600677 4.985649 7.570352 6.228517 7.420952 1.099553 8.470925 6.572969 3.435615 3.710639 7.034080 4.060695 7.300685 6.223301 8.613064 6.423682 8.377130 1.804568 1.804165 0.000000 5.173476 6.506070 2.129072 6.098644 4.559274 6.735453 4.647156 4.223824 5.204750 2.873245 2.768017 4.098048 5.144426 6.722251 6.611880 7.292990 7.093186 7.761409 7.664116 7.598440 1.106622 2.409766 7.177580 6.143779 6.467651 7.634449 4.251369 5.645901 7.310086 8.426858 8.269856 7.916753 7.492896 8.460393 0.000000 6.573655 7.503495 2.053021 7.651285 6.003247 7.890694 4.524131 5.363879 6.125915 3.963213 3.331677 4.435503 5.732711 7.615273 7.458004 7.931752 7.636967 8.133813 7.985199 8.485304 1.099682 3.720111 8.303711 6.607469 7.491460 8.285951 3.814582 5.492984 7.795514 8.639054 8.392505 8.588807 8.409567 9.441375 1.805849 0.000000 5.205520 6.456052 2.128426 6.494902 4.514346 6.333682 4.639429 4.211076 5.177693 2.864233 2.755611 4.083511 5.118964 5.946034 5.681290 6.346411 5.851928 6.530889 6.289950 7.619521 1.106568 2.412002 6.855933 6.111111 5.726039 6.830752 4.250911 5.638481 6.012494 7.144384 6.752535 7.752978 7.747178 8.481973 1.808965 1.806749 0.000000 0.3288550 0.2111152 0.1912846 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= 243 243 243 243 244 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 66918 LenC2= 11651 LenP2D= 36408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.68D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 242 242 242 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1349.37332318134 -1349.32998513123 0.043338050118 -1349.75063667409 -0.420651542860 -1349.88921928320 -0.138582609111 -1349.98224626674 -0.093026983544 -1349.98991155236 -0.007665285618 -1349.99101911538 -0.001107563022 -1349.99138422032 -0.000365104940 -1349.99141611178 -0.000031891464 -1349.99141820619 -0.000002094408 -1349.99134569531 0.000072510880 -1349.99134729222 -0.000001596908 -1349.99134639823 0.000000893994 -1349.99134759807 -0.000001199841 -1349.99134761661 -0.000000018538 -1349.99134761827 -0.000000001663 -1349.99134761839 -0.000000000126 -1349.99134761833 0.000000000063 -1349.99134761842 -0.000000000085 -1349.99134761844 -0.000000000022 -1349.99134762 20 1.346801563633e+03 -7.057470294490e+03 2.416535413668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29587946e+00 -1.82627243e+00 3.20800198e+00 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 16 8 8 8 8 7 7 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 -0.018177081 -0.049823881 0.105477967 0.024983482 0.019140559 -0.006157313 -0.031316439 -0.016254450 -0.024519497 -0.043950635 0.170485192 -0.009360106 0.057314936 -0.083595187 -0.143910802 0.037958544 -0.001451239 0.033131967 0.015678569 0.007298095 -0.008354482 -0.001582216 -0.013929245 -0.004533093 -0.024465516 -0.005567752 0.019688536 -0.007450010 -0.008912810 0.001682846 0.021375514 0.014133710 -0.006575932 -0.032711207 -0.018258525 0.022019339 -0.006471196 -0.005521268 0.002211988 -0.002120411 0.018583944 -0.009029801 0.006777683 -0.006313187 -0.017031364 -0.003543016 0.002840860 0.014200068 0.001054578 -0.005190818 -0.004563040 0.000648717 -0.000688884 0.009231775 0.003479192 -0.014416800 0.005258567 0.000041266 0.018151371 0.013330561 0.008942856 -0.014771979 0.004086736 0.003892548 0.000928537 -0.004934981 -0.005466056 0.002127589 -0.006354377 -0.000214142 0.004698219 0.003174800 -0.001568336 0.005552217 -0.004555472 -0.003480707 0.005505781 0.003047583 -0.002593497 -0.002461044 -0.003390133 -0.002425210 0.000104580 0.002185734 0.002620676 -0.003466558 -0.004613979 -0.000521042 -0.001070154 0.006554586 0.002078463 -0.006065065 0.002451895 -0.003484166 -0.007230173 0.005289957 -0.007759012 -0.003382038 0.000117014 0.004325540 0.004395245 -0.002332761 0.009379728 -0.000467582 0.001035084 -0.003174785 -0.002807910 -0.004150957 0.001922388 -0.002299348 0.010191086 0.170485192 0.028304445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.08228693927 -1350.08230456360 -0.000017624337 -1350.08229992759 0.000004636016 -1350.08230524153 -0.000005313946 -1350.08230539391 -0.000000152376 -1350.08230541943 -0.000000025520 -1350.08230543362 -0.000000014191 -1350.08230543449 -0.000000000873 -1350.08230543463 -0.000000000132 -1350.08230543470 -0.000000000069 -1350.08230543 10 1.344485328264e+03 -6.886378393484e+03 2.332980637081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 -88.281768 -18.814414 -18.807782 -18.752101 -18.750579 -14.025485 -14.019893 -9.989321 -9.975573 -9.973881 -9.967759 -9.959950 -9.943623 -9.942999 -9.926199 -9.923698 -9.909507 -9.908815 -9.906326 -9.905428 -9.900911 -7.872647 -5.892564 -5.890625 -5.889965 -0.989514 -0.982259 -0.958359 -0.865959 -0.860827 -0.834769 -0.789654 -0.760726 -0.709850 -0.702004 -0.675685 -0.669862 -0.660903 -0.637792 -0.613078 -0.573257 -0.552220 -0.550208 -0.532349 -0.508488 -0.505819 -0.480374 -0.471946 -0.457844 -0.444964 -0.434830 -0.432967 -0.427794 -0.422755 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57.408581 57.391429 57.395966 57.398298 57.397336 57.380815 57.387994 80.070993 80.068682 105.854730 105.851749 105.841776 105.839018 495.438577 1.344485328264D+03 PT9147.800S 2017-07-29T00:05:32.000+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 S O O O O N N 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 1.123913 -0.225942 -0.284881 -0.532470 -0.543896 -0.681860 -0.697508 -0.373951 0.477625 -0.349874 0.244879 0.351374 -0.563758 0.468419 -0.358364 -0.389579 -0.225103 -0.211034 -0.252853 -0.566225 -0.538668 0.303604 0.333697 0.248900 0.293093 0.228231 0.324764 0.304603 0.236625 0.230403 0.233335 0.218298 0.232322 0.259574 0.233262 0.236435 0.212611 0.00000 -14.02549 -14.01989 -9.98932 -9.97557 -9.97388 -9.96776 -9.95995 -9.94362 -9.94300 -9.92620 -9.92370 -9.90951 -9.90881 -9.90633 -9.90543 -9.90091 -7.87265 -5.89256 -5.89063 -5.88996 -0.98951 -0.98226 -0.95836 -0.86596 -0.86083 -0.83477 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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|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 -88.28177 -18.81441 -18.80778 -18.75210 -18.75058 -14.02549 -14.01989 -9.98932 -9.97557 -9.97388 -9.96776 -9.95995 -9.94362 -9.94300 -9.92620 -9.92370 -9.90951 -9.90881 -9.90633 -9.90543 -9.90091 -7.87265 -5.89256 -5.89063 -5.88996 -0.98951 -0.98226 -0.95836 -0.86596 -0.86083 -0.83477 -0.78965 -0.76073 -0.70985 -0.70200 -0.67569 -0.66986 -0.66090 -0.63779 -0.61308 -0.57326 -0.55222 -0.55021 -0.53235 -0.50849 -0.50582 -0.48037 -0.47195 -0.45784 -0.44496 -0.43483 -0.43297 -0.42779 -0.42275 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74106 1.22732 0.97852 1.00444 1.13948 0.62255 1.79656 1.79629 1.79721 0.20990 0.20805 0.20958 0.68685 0.70326 0.69549 0.50298 0.27051 0.46306 1.13229 0.85941 0.93881 0.91205 1.18075 1.06532 1.19091 0.40602 0.26382 0.35412 1.13229 0.85943 0.93901 0.90577 1.22481 1.07000 1.14238 0.42514 0.28082 0.32409 1.13288 0.85888 0.98143 1.01757 1.19371 0.87962 1.18376 0.48178 0.31816 0.46884 1.13284 0.85891 0.97875 1.01105 1.17859 1.03950 1.05002 0.48053 0.39969 0.41181 1.15978 0.83036 0.86218 0.91657 0.94816 0.96548 1.00469 0.35817 0.19985 0.28273 1.15901 0.83141 0.81214 0.75613 1.05404 1.04285 1.06271 0.33274 0.30097 0.32884 1.17430 0.81384 0.72621 0.67470 0.83487 0.89725 0.87626 0.13942 0.15630 0.08818 1.17441 0.81390 0.77128 0.31049 0.87532 0.78330 0.88224 -0.01732 0.02848 -0.09931 1.17429 0.81402 0.74580 0.55129 0.86273 0.87804 0.90499 0.07781 0.06347 0.22325 1.17433 0.81397 0.76399 0.30599 0.89340 0.77817 0.89324 0.10238 0.02540 0.03782 1.17439 0.81397 0.76595 0.33895 0.81946 0.88871 0.86244 0.04074 -0.04577 -0.02459 1.17421 0.81415 0.73594 0.53658 0.88600 0.88468 0.89845 0.23166 0.12708 0.21864 1.17441 0.81408 0.76560 0.34772 0.82094 0.83515 0.91193 0.12370 -0.03943 -0.10664 1.17441 0.81406 0.75811 0.53900 0.78594 0.87003 0.94976 0.15068 0.08567 0.18861 1.17439 0.81408 0.75330 0.53802 0.82683 0.87735 0.90628 0.20146 0.17817 0.09233 1.17442 0.81416 0.75654 0.52076 0.81081 0.87816 0.91409 0.21065 0.12905 0.00473 1.17442 0.81416 0.75673 0.51308 0.80767 0.86281 0.93336 0.14673 0.04825 0.14644 1.17442 0.81419 0.75570 0.52986 0.81062 0.88006 0.90996 0.19215 0.16492 0.01314 1.17436 0.81430 0.74899 0.69163 0.91293 0.87590 0.84353 0.18243 0.16212 0.12256 1.17435 0.81431 0.74881 0.69128 0.93452 0.90667 0.79203 0.18203 0.18144 0.10554 0.50349 0.19165 0.49039 0.20480 0.51303 0.24534 0.50885 0.21133 0.51409 0.26148 0.48479 0.16833 0.49495 0.19639 0.51574 0.25562 0.51599 0.26001 0.51584 0.25629 0.51259 0.27012 0.51046 0.25324 0.51193 0.23587 0.51101 0.25566 0.51292 0.24630 0.51091 0.25523 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 S O O O O N N 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 0.946869 -0.303487 -0.303734 -0.516629 -0.541687 -0.527963 -0.680852 -0.381343 0.477200 -0.295689 0.211303 0.365748 -0.507381 0.352547 -0.316270 -0.362211 -0.213378 -0.203655 -0.245036 -0.528740 -0.530970 0.304863 0.304809 0.241631 0.279820 0.224430 0.346879 0.308651 0.228639 0.223999 0.227866 0.217285 0.236302 0.252202 0.233337 0.240783 0.233861 0.00000 -2.14030309e+00 -1.58315175e+00 2.71610121e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4401 -4.0240 6.9036 9.6668 -117.3221 -122.1922 -126.3309 -2.7916 -4.5362 20.5165 4.6263 -0.2438 -4.3825 -2.7916 -4.5362 20.5165 -85.8378 -26.9799 44.1874 -31.4628 -46.9442 38.2003 -40.8685 -18.2781 23.0725 -17.0074 -4372.9842 -2280.9010 -1767.8782 -192.6330 -364.5166 -153.4598 153.5027 -84.0356 3.7221 -1006.3245 -922.2776 -646.4153 -45.3077 -4.4770 -56.9394 0 -1350.0823054 8.014E-9 8.208E-5 3.4395324,-0.1812616,-3.2582708,-2.0754703,-3.3725479,15.2535159 C01 [X(C14H16N2O4S1)] -2.1403031 -1.5831517 2.7161012 @ -0.000209604 -0.000222713 0.000445462 -0.000069213 -0.000019127 0.000023381 0.000065416 -0.000060871 0.000024352 -0.000073052 0.000244083 -0.000075416 0.000078181 -0.000125584 -0.000073173 -0.000103598 0.000005746 -0.000063464 0.000077466 0.000020994 -0.000055106 0.000337299 0.000145354 -0.000324910 -0.000070163 -0.000034615 0.000078963 0.000037755 0.000028454 0.000021475 -0.000070635 0.000027347 0.000005018 0.000022387 0.000034244 -0.000012573 -0.000011294 -0.000021621 0.000004391 0.000057887 -0.000013995 0.000022163 -0.000026222 0.000066842 -0.000026694 -0.000046766 0.000006578 -0.000018549 0.000014411 -0.000033829 0.000033291 0.000004575 -0.000020904 0.000031142 -0.000009687 0.000035372 -0.000033565 0.000040102 -0.000009423 -0.000025624 -0.000110769 0.000026685 -0.000054683 -0.000033068 -0.000003426 0.000033009 0.000072800 -0.000024812 -0.000019943 0.000014168 0.000010047 -0.000007491 -0.000005758 0.000016368 0.000018431 0.000010867 -0.000011189 0.000000827 -0.000023321 -0.000010011 0.000024864 -0.000036889 -0.000029831 0.000003494 0.000001667 0.000006588 0.000006512 0.000002227 -0.000005913 -0.000004105 0.000001324 0.000001043 -0.000002423 -0.000010588 -0.000007363 0.000004385 -0.000006951 -0.000003643 0.000009094 -0.000018067 -0.000008504 0.000005554 0.000046083 0.000003527 -0.000001784 0.000027688 0.000014459 0.000004087 0.000023345 -0.000026360 -0.000000393 292.2257999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,10,14,12,11,9,8,7,6,4,5,3,2,1/E:(4,5)(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1;s2s8;s8;s3s10;s7s11;s9s12;s6;s14;s14;s15;s16;s17s18;s2;s3;s10;s6;s13;s15;s16;s7;s7;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000104143 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2257999999998 0 1 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,10,14,12,11,9,8,7,6,4,5,3,2,1/E:(4,5)(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1;s2s8;s8;s3s10;s7s11;s9s12;s6;s14;s14;s15;s16;s17s18;s2;s3;s10;s6;s13;s15;s16;s7;s7;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32765.inp" -scrdir="/scratch/" chk=000104143-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104143 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 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| 0.000507 0.000124 0.086145 0.028394 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.322637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.8300983846 250 580 250 81 81 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 37 37 37 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 0 292.2257999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,10,14,12,11,9,8,7,6,4,5,3,2,1/E:(4,5)(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1;s2s8;s8;s3s10;s7s11;s9s12;s6;s14;s14;s15;s16;s17s18;s2;s3;s10;s6;s13;s15;s16;s7;s7;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018790 0.000000 5.313049 5.638393 0.000000 1.619446 3.213478 6.328856 0.000000 1.627977 4.547742 5.231103 2.818467 0.000000 1.960744 3.124058 6.560604 2.839983 2.898797 0.000000 6.067668 4.949690 2.658109 6.801581 6.651826 6.983904 0.000000 1.875804 2.395102 3.751592 2.896511 2.785756 3.082247 4.195716 0.000000 2.862769 1.404054 4.237169 3.449390 4.101489 3.541579 3.739899 1.410598 0.000000 2.818202 3.709413 2.497200 3.941457 2.979750 4.166609 3.704801 1.409196 2.465947 0.000000 4.129123 4.233479 1.408424 5.114463 4.370997 5.329165 2.418875 2.419539 2.834008 1.399544 0.000000 4.685815 3.771890 2.382901 5.463756 5.334732 5.642226 1.384054 2.812604 2.457732 2.462838 1.435690 0.000000 4.172291 2.492360 3.696234 4.756076 5.211439 4.872772 2.460288 2.432007 1.413281 2.840621 2.462529 1.419668 0.000000 2.866158 3.800357 6.397541 4.118606 3.318327 1.422654 6.920029 3.475166 3.959180 4.263749 5.297351 5.666087 5.072499 0.000000 3.437424 5.071070 6.599258 4.817588 3.178546 2.451549 7.591902 4.197527 4.996532 4.621476 5.717004 6.368741 6.039805 1.424247 0.000000 3.905811 3.786059 6.558376 5.089097 4.552989 2.483957 6.650916 3.949430 4.011364 4.730877 5.461593 5.544317 4.869266 1.424868 2.462427 0.000000 4.723809 6.055025 6.950498 6.177438 4.340814 3.740079 7.981474 5.155075 5.875327 5.357177 6.249771 6.898842 6.714228 2.450060 1.408927 2.826478 0.000000 5.087894 5.050622 6.948550 6.400613 5.439280 3.765225 7.133005 4.982054 5.093824 5.482277 6.053149 6.184461 5.719949 2.456841 2.836395 1.410516 2.448982 0.000000 5.426728 6.057839 7.131133 6.867083 5.354056 4.258373 7.780502 5.505283 5.929571 5.760948 6.419071 6.828061 6.586056 2.837411 2.455394 2.449454 1.417138 1.415139 0.000000 4.435156 1.467265 6.507599 4.330149 5.992427 4.412456 5.235247 3.722224 2.460270 4.918383 5.154664 4.330446 2.914850 5.060556 6.404386 4.787747 7.311774 5.969428 7.136577 0.000000 5.474391 6.500025 1.465592 6.572893 4.949342 6.812745 4.123319 4.297668 5.145879 2.890030 2.448925 3.727455 4.908779 6.599380 6.497927 6.982005 6.796565 7.293489 7.199920 7.552134 0.000000 2.875882 4.546450 2.824575 4.085151 2.421740 4.327754 4.612316 2.152625 3.436448 1.094627 2.196901 3.474688 3.934075 4.377023 4.409074 5.078479 5.132939 5.744417 5.766472 5.850423 2.626959 0.000000 2.383208 2.407076 6.776220 2.862845 3.686760 1.039006 6.804422 3.154117 3.188754 4.433952 5.448997 5.499987 4.511506 2.069154 3.347340 2.593980 4.514065 3.993775 4.777666 3.531129 7.228703 4.816732 0.000000 5.045554 2.773077 4.554881 5.461108 6.211463 5.531107 2.706225 3.431439 2.184248 3.934985 3.451375 2.172921 1.094540 5.741787 6.827335 5.339599 7.459252 6.162368 7.177127 2.617042 5.863633 5.028506 5.002376 0.000000 3.259648 5.474159 6.796366 4.530551 2.625110 2.656191 8.039463 4.373136 5.369328 4.728693 5.962390 6.768000 6.496792 2.174805 1.093557 3.446878 2.187629 3.929705 3.453684 6.871282 6.519241 4.312220 3.678468 7.361589 0.000000 4.085107 3.139750 6.705678 5.029954 5.061406 2.719742 6.380163 3.933137 3.616847 4.900772 5.504639 5.316148 4.418542 2.184238 3.453927 1.097526 3.923829 2.182736 3.446722 3.906765 7.330668 5.445926 2.386994 4.700841 4.347442 0.000000 6.578609 5.817729 2.237991 7.393097 6.943513 7.597629 1.017359 4.741752 4.528911 3.967659 2.572886 2.071863 3.363136 7.456553 7.971315 7.250456 8.274745 7.623724 8.122617 6.208187 3.629512 4.705676 7.527426 3.715106 8.371132 7.098902 0.000000 6.688339 5.129833 3.670269 7.308620 7.432920 7.470619 1.014933 4.828486 4.104409 4.553186 3.356179 2.102342 2.703560 7.435862 8.229809 7.028179 8.614556 7.515727 8.295401 5.130755 5.134449 5.522752 7.164125 2.522495 8.742491 6.617878 1.759049 0.000000 5.416437 7.042951 7.389124 6.870648 4.732327 4.617411 8.688340 5.924669 6.777535 5.950535 6.847364 7.640401 7.591124 3.441226 2.168685 3.922195 1.095724 3.442045 2.181116 8.341731 7.031279 5.551912 5.474468 8.391454 2.517063 5.019510 8.880541 9.384313 0.000000 5.970745 5.454941 7.382376 7.221548 6.437777 4.651783 7.256431 5.652242 5.538016 6.146135 6.522460 6.459592 5.968412 3.448639 3.932312 2.173567 3.443597 1.095931 2.181138 6.154788 7.862855 6.526568 4.699885 6.244540 5.025576 2.510860 7.773285 7.518582 4.349639 0.000000 6.479386 7.045554 7.688565 7.946297 6.310079 5.353573 8.358160 6.458562 6.859548 6.585430 7.119507 7.526097 7.388116 3.932939 3.446336 3.441883 2.184023 2.181491 1.095559 8.066160 7.711225 6.563007 5.856241 7.941660 4.359669 4.352363 8.627565 8.858798 2.514352 2.513873 0.000000 5.131425 2.133692 6.573804 5.273112 6.606533 4.914017 5.015341 4.195360 2.843477 5.256279 5.290016 4.294084 2.915905 5.285910 6.636583 4.717427 7.362854 5.719801 6.979046 1.107060 7.717793 6.247929 4.055765 2.343349 7.249351 3.749459 6.013078 4.775114 8.419087 5.715611 7.815777 0.000000 4.822684 2.127335 6.421621 4.513030 6.346455 5.178076 5.006227 3.972988 2.721011 5.037473 5.132833 4.223298 2.898850 5.917509 7.197144 5.756344 8.148883 6.933263 8.045325 1.105636 7.522378 5.997313 4.366045 2.506061 7.573538 4.936757 5.974182 4.839764 9.142086 7.139019 8.976032 1.813816 0.000000 4.727989 2.050391 7.502883 4.395259 6.341766 4.427641 6.332461 4.422284 3.329860 5.728178 6.123469 5.392775 3.982868 5.213489 6.600678 4.985649 7.570353 6.228518 7.420952 1.099553 8.470925 6.572969 3.435615 3.710640 7.034081 4.060695 7.300685 6.223302 8.613065 6.423683 8.377130 1.804568 1.804165 0.000000 5.173476 6.506070 2.129072 6.098644 4.559275 6.735453 4.647157 4.223824 5.204751 2.873245 2.768018 4.098048 5.144426 6.722251 6.611880 7.292990 7.093186 7.761409 7.664115 7.598440 1.106622 2.409766 7.177580 6.143779 6.467651 7.634449 4.251370 5.645901 7.310086 8.426858 8.269855 7.916753 7.492895 8.460393 0.000000 6.573656 7.503495 2.053022 7.651285 6.003248 7.890694 4.524132 5.363879 6.125915 3.963213 3.331678 4.435503 5.732711 7.615274 7.458004 7.931752 7.636968 8.133813 7.985200 8.485304 1.099683 3.720112 8.303711 6.607469 7.491461 8.285951 3.814583 5.492984 7.795515 8.639054 8.392505 8.588807 8.409567 9.441375 1.805850 0.000000 5.205520 6.456052 2.128426 6.494902 4.514347 6.333683 4.639429 4.211076 5.177693 2.864233 2.755611 4.083511 5.118964 5.946035 5.681290 6.346411 5.851928 6.530889 6.289950 7.619521 1.106567 2.412002 6.855932 6.111111 5.726039 6.830751 4.250911 5.638481 6.012494 7.144383 6.752535 7.752978 7.747177 8.481973 1.808965 1.806749 0.000000 C14H16N2O4S 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 0 292.2257999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,10,14,12,11,9,8,7,6,4,5,3,2,1/E:(4,5)(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1;s2s8;s8;s3s10;s7s11;s9s12;s6;s14;s14;s15;s16;s17s18;s2;s3;s10;s6;s13;s15;s16;s7;s7;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3288550 0.2111152 0.1912846 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= 66918 LenC2= 11651 LenP2D= 36408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.68D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 241 241 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1349.43341700315 -1349.01546811667 0.417948886484 -1349.59199921185 -0.576531095186 -1349.83807969280 -0.246080480948 -1350.04146292673 -0.203383233929 -1350.05366738973 -0.012204462997 -1350.07530960612 -0.021642216390 -1350.08173781043 -0.006428204314 -1350.08217932891 -0.000441518483 -1350.08225721437 -0.000077885451 -1350.08226461995 -0.000007405585 -1350.08214568611 0.000118933843 -1350.08214559490 0.000000091211 -1350.08214560209 -0.000000007196 -1350.08214802889 -0.000002426801 -1350.08214821689 -0.000000188000 -1350.08214822867 -0.000000011775 -1350.08214823075 -0.000000002086 -1350.08214823099 -0.000000000239 -1350.08214823106 -0.000000000067 -1350.08214823105 0.000000000014 -1350.08214823 21 1.344486157750e+03 -6.886379897352e+03 2.332981492986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.93D+02 1.16D+01. AX will form 112 AO Fock derivatives at one time. 112 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.33D+02 3.26D+00. 111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.16D+00 1.67D-01. 111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.88D-04 1.96D-03. 90 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.24D-07 3.15D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.30D-11 3.32D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.60D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 551 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.288 8.309 223.812 -4.567 0.976 204.412 420.811 11.860 500.358 -25.873 15.814 468.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5315.400S 2017-07-29T00:28:19.000+02:00 -88.28176 -18.81442 -18.80777 -18.75209 -18.75058 -14.02548 -14.01988 -9.98930 -9.97556 -9.97387 -9.96776 -9.95995 -9.94361 -9.94297 -9.92617 -9.92367 -9.90950 -9.90881 -9.90632 -9.90542 -9.90090 -7.87264 -5.89255 -5.89061 -5.88995 -0.98952 -0.98225 -0.95835 -0.86595 -0.86082 -0.83476 -0.78962 -0.76072 -0.70985 -0.70200 -0.67568 -0.66986 -0.66090 -0.63779 -0.61307 -0.57325 -0.55221 -0.55020 -0.53234 -0.50847 -0.50581 -0.48037 -0.47194 -0.45784 -0.44495 -0.43483 -0.43296 -0.42779 -0.42275 -0.41655 -0.41060 -0.40047 -0.39691 -0.38858 -0.38266 -0.37462 -0.37198 -0.36932 -0.34959 -0.33186 -0.32814 -0.31884 -0.30931 -0.30693 -0.30366 -0.29394 -0.26488 -0.26177 -0.24180 -0.23321 -0.22890 -0.22634 -0.22211 -0.21371 -0.19224 -0.18009 -0.09528 -0.05788 -0.03946 -0.03694 -0.02451 -0.00267 0.00684 0.01899 0.02916 0.04478 0.06294 0.07313 0.08489 0.09529 0.09642 0.10285 0.10854 0.11432 0.12183 0.12968 0.13391 0.14086 0.15113 0.15386 0.15864 0.16147 0.16323 0.17273 0.17436 0.18151 0.19980 0.20944 0.21411 0.21839 0.22220 0.22699 0.23752 0.25354 0.25456 0.26989 0.27107 0.27763 0.28232 0.28609 0.29404 0.29522 0.30103 0.31624 0.32396 0.33067 0.33306 0.34664 0.34961 0.35754 0.36236 0.36990 0.37375 0.37909 0.38545 0.39210 0.39266 0.39617 0.40328 0.40471 0.41144 0.41567 0.42344 0.43052 0.44221 0.44621 0.45625 0.46197 0.47777 0.48514 0.48684 0.49676 0.50482 0.51212 0.52687 0.54921 0.57024 0.58641 0.60098 0.60191 0.61378 0.62297 0.62645 0.63906 0.65324 0.66105 0.66675 0.68024 0.69152 0.70403 0.71353 0.71767 0.74087 0.74875 0.77359 0.78541 0.79808 0.80590 0.81996 0.82739 0.85115 0.85746 0.88103 0.90163 0.90289 0.90908 0.92373 0.93659 0.95892 0.96958 0.98357 0.99963 1.01147 1.02687 1.03562 1.04210 1.05059 1.05719 1.07212 1.09178 1.10349 1.11783 1.12244 1.15368 1.15779 1.17163 1.20585 1.20774 1.25159 1.26095 1.30871 1.32393 1.37473 1.40248 1.47623 1.48625 1.51959 1.61742 1.77468 1.81510 5.10481 5.12002 5.15984 7.43966 22.24886 22.28984 22.49707 22.50543 22.53596 22.54512 22.55881 22.60225 22.63399 22.67161 22.67521 22.70174 22.77050 22.78622 31.48019 31.52329 41.44948 41.46888 41.54130 41.56067 191.68361 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 S O O O O N N 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 0.946826 -0.303556 -0.303847 -0.516624 -0.541684 -0.527957 -0.680936 -0.380759 0.476980 -0.295889 0.211667 0.365694 -0.507359 0.352532 -0.316235 -0.362149 -0.213374 -0.203671 -0.245045 -0.528686 -0.531009 0.304737 0.304789 0.241587 0.279824 0.224344 0.346898 0.308650 0.228660 0.223981 0.227875 0.217267 0.236283 0.252193 0.233328 0.240797 0.233866 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 S O O O O N N C C C C C C C C C C C C C C 0.946826 -0.303556 -0.303847 -0.516624 -0.541684 -0.223168 -0.025388 -0.380759 0.476980 0.008848 0.211667 0.365694 -0.265772 0.352532 -0.036410 -0.137805 0.015286 0.020310 -0.017171 0.177058 0.176982 0.00000 2.22294101e+00 -5.13771257e-01 -3.04315594e+00 2.35288297e+02 8.30864005e+00 2.23811612e+02 -4.56741087e+00 9.75760465e-01 2.04411799e+02 -14.6669 -6.1532 -0.0404 -0.0018 -0.0014 2.5277 16.9866 24.7048 41.5513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8705 24.6705 41.5186 54.6674 71.9057 90.2251 101.1461 113.1574 133.1216 160.6803 167.0807 194.8284 195.7166 206.6112 217.8281 235.6357 250.2699 264.9954 276.7563 311.8686 317.8005 363.3615 392.2610 401.5261 416.3747 426.5166 442.4550 454.2444 456.1896 474.3436 512.1748 529.5393 561.7769 573.1692 608.1828 612.6519 672.3641 689.4040 693.0256 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