Gaussian 09 GINC-KIMIK2032 CBGUSER 000236648 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.1948999999999 0 1 AuxInfo=1/0/N:10,8,9,14,15,12,13,6,7,16,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s6;s7;s8s9;s1;s11;s11;s12;s13;s5s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10408.inp" -scrdir="/scratch/" chk=000236648.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236648 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 2 3 4 11 6 7 16 31 32 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 13 14 27 15 28 16 29 16 30 1.4572 1.454 1.7351 1.7176 1.4912 1.4904 1.3947 1.0061 1.0061 1.5388 1.1131 1.116 1.5386 1.111 1.1143 1.535 1.105 1.1094 1.5342 1.1144 1.1035 1.1064 1.1065 1.4017 1.4027 1.3893 1.0959 1.3881 1.0987 1.4175 1.0855 1.4183 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 16 16 31 4 4 4 8 8 17 4 4 4 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 5 5 14 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 11 4 11 11 6 7 7 31 32 32 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 118.5765 110.0755 108.2317 105.6008 110.5872 102.5839 114.6 115.2773 111.7924 119.5037 119.499 115.0012 113.1456 107.4703 108.8572 110.0633 110.4751 106.5747 112.8427 109.3523 107.4052 110.7036 110.0116 106.2633 111.1737 109.7485 110.0387 110.3535 109.6422 105.7435 110.682 109.5032 110.1901 109.6306 110.5541 106.1759 110.9163 109.8093 109.9429 109.8184 110.0175 106.2281 120.4241 119.8617 119.7036 120.7924 119.8494 119.3577 120.8434 119.4948 119.661 119.2809 120.2222 120.496 119.2436 120.2663 120.4894 119.924 119.8867 120.1343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 31 31 32 32 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 13 13 1 1 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 6 7 6 7 12 13 12 13 12 13 8 17 18 8 17 18 9 19 20 9 19 20 14 15 14 15 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 5 15 5 15 5 14 5 14 93.0813 -38.8111 -36.0279 -167.9202 -151.9021 76.2055 -178.64 0.1697 -47.2105 131.5992 65.0117 -116.1786 -80.131 158.1556 43.0988 53.4057 -68.3077 176.6355 78.8417 -44.8373 -159.7455 -54.3616 -178.0406 67.0512 166.9982 -15.695 15.5877 -167.1055 -53.2247 -175.5931 68.4429 67.021 -55.3473 -171.3114 -175.5566 62.075 -53.889 55.0401 -65.9347 177.6332 177.9693 56.9945 -59.4376 -64.8841 174.1411 57.709 53.2903 174.8544 -68.6143 175.308 -63.1279 53.4034 -68.6081 52.9559 169.4872 -54.1026 -175.6614 67.7585 66.7967 -54.7621 -171.3422 -176.4833 61.9579 -54.6223 179.1095 -0.6468 0.2979 -179.4585 -179.1036 0.5917 -0.2852 179.4101 0.0388 179.6921 179.7963 -0.5504 -0.0637 -179.7805 -179.7585 0.5248 176.91 -0.39 -2.7423 179.9577 -176.8987 0.4023 2.8173 -179.8816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7984 LenP2D= 25956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.57D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.00553 0.00702 0.00775 0.00863 0.01209 0.01761 0.01804 0.01849 0.01893 0.01938 0.02018 0.02051 0.02097 0.02116 0.02141 0.02159 0.02186 0.02753 0.03942 0.04057 0.04682 0.04834 0.04953 0.05442 0.05639 0.06006 0.06772 0.07929 0.07952 0.08007 0.08232 0.09376 0.09803 0.09858 0.10311 0.10651 0.12015 0.12365 0.12679 0.13338 0.15488 0.15771 0.15959 0.15969 0.16000 0.16001 0.16007 0.16024 0.17274 0.18220 0.20420 0.21606 0.22019 0.23562 0.24917 0.25012 0.25048 0.25773 0.27530 0.28174 0.28318 0.29033 0.32027 0.32142 0.32233 0.32424 0.32664 0.32702 0.32773 0.33001 0.33064 0.33156 0.33310 0.33823 0.34135 0.34340 0.35331 0.35571 0.40246 0.41221 0.44192 0.44857 0.45831 0.46253 0.46634 0.47024 0.48147 0.49390 0.92919 RFO step: Lambda=-1.90889588D-07. 1 2 3 0.00148349 0.00000124 0.00000000 0.00000130 0.00000093 0.00000093 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 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 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 3.10526 3.08276 3.61874 3.52565 2.82386 2.82563 2.62689 1.92002 1.91989 2.92393 2.09751 2.08749 2.92546 2.08956 2.09792 2.92321 2.09195 2.09275 2.92296 2.08949 2.09254 2.08982 2.09916 2.65976 2.65779 2.65537 2.06762 2.65697 2.06968 2.70242 2.07156 2.69921 2.07159 2.09020 2.00194 1.85658 1.81279 1.92910 1.74305 1.92400 1.94125 1.99659 2.11043 2.11101 2.06148 2.00336 1.82925 1.87073 1.92594 1.94777 1.87924 2.01145 1.88854 1.82609 1.94393 1.91996 1.86503 1.93622 1.90128 1.90480 1.93368 1.91497 1.87153 1.93191 1.90282 1.89954 1.91543 1.93176 1.88142 1.92575 1.92450 1.90965 1.92322 1.91423 1.86553 2.08158 2.06124 2.13936 2.06977 2.10180 2.11161 2.07139 2.08816 2.12352 2.10406 2.08987 2.08925 2.10286 2.09019 2.09012 2.10092 2.10340 2.07886 1.57047 -0.66326 -0.74306 -2.97680 -2.73585 1.31360 -3.02743 0.06746 -0.73255 2.36234 1.16914 -2.01915 -1.41574 2.75188 0.75815 0.78722 -1.32834 2.96111 1.40899 -0.77977 -2.76356 -0.78497 -2.97373 1.32567 3.12923 -0.00841 0.01297 -3.12468 -0.89045 -3.02348 1.22155 1.17132 -0.96171 -2.99986 -3.02317 1.12699 -0.91116 0.88021 -1.22836 3.00692 3.04004 0.93148 -1.11644 -1.17855 2.99607 0.94815 0.97781 3.10634 -1.12980 3.09185 -1.06280 0.98425 -1.12819 1.00034 3.04739 -0.96935 -3.09864 1.13551 1.13171 -0.99757 -3.04661 -3.07702 1.07688 -0.97216 3.10578 -0.03249 0.01308 -3.12520 -3.10494 0.02043 -0.01170 3.11367 -0.00552 3.13963 3.13273 -0.00530 0.00275 3.13944 -3.12228 0.01442 -3.14058 -0.00288 -0.00255 3.13516 -3.14119 0.00430 0.00530 -3.13240 -0.00012 0.00003 -0.00001 0.00018 0.00001 0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00006 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00031 -0.00009 0.00041 0.00090 -0.00017 -0.00016 0.00000 -0.00007 -0.00007 0.00007 -0.00002 0.00011 0.00004 0.00008 0.00000 -0.00009 -0.00003 0.00002 -0.00010 0.00002 -0.00002 -0.00001 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0.00026 0.00026 0.00028 0.00030 0.00030 0.00021 0.00022 0.00022 -0.00029 -0.00033 -0.00028 -0.00021 -0.00025 -0.00021 -0.00026 -0.00029 -0.00025 0.00019 0.00006 0.00034 0.00021 -0.00018 -0.00021 -0.00033 -0.00036 -0.00003 -0.00019 0.00010 -0.00006 0.00001 0.00019 0.00003 0.00022 -0.00032 -0.00028 -0.00016 -0.00012 0.00034 0.00029 0.00015 0.00010 -0.00010 0.00003 0.00022 0.00031 0.00006 0.00015 0.00013 0.00002 0.00004 -0.00009 0.00005 -0.00005 0.00007 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00007 -0.00002 0.00002 0.00002 -0.00002 -0.00006 -0.00004 0.00004 -0.00001 0.00003 0.00000 -0.00005 0.00000 0.00002 0.00000 -0.00003 -0.00018 0.00015 0.00007 -0.00010 0.00009 -0.00012 -0.00012 -0.00006 0.00001 0.00003 -0.00004 0.00002 0.00007 -0.00024 0.00014 0.00005 -0.00005 0.00010 -0.00011 -0.00018 0.00020 -0.00002 -0.00004 0.00001 -0.00010 0.00005 0.00008 -0.00003 -0.00001 0.00016 -0.00008 0.00002 -0.00014 0.00009 -0.00006 0.00004 0.00003 -0.00007 0.00016 -0.00009 -0.00007 -0.00006 -0.00005 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-0.00061 -0.00059 -0.00043 -0.00028 -0.00026 -0.00011 -0.00070 -0.00068 -0.00052 0.00021 0.00047 0.00035 0.00018 0.00043 0.00032 0.00012 0.00037 0.00026 0.00011 -0.00009 0.00001 0.00011 -0.00009 0.00000 -0.00004 -0.00025 -0.00015 -0.00026 0.00017 -0.00006 0.00038 0.00013 -0.00023 -0.00007 -0.00043 0.00011 0.00015 -0.00033 -0.00029 0.00014 -0.00001 0.00051 0.00036 -0.00063 -0.00003 -0.00067 -0.00007 0.00050 -0.00009 0.00065 0.00005 3.10486 3.08270 3.61938 3.52686 2.82376 2.82563 2.62701 1.91997 1.91986 2.92391 2.09754 2.08755 2.92557 2.08962 2.09791 2.92314 2.09193 2.09277 2.92292 2.08949 2.09254 2.08983 2.09915 2.65955 2.65759 2.65547 2.06760 2.65709 2.06967 2.70238 2.07150 2.69920 2.07153 2.09015 2.00193 1.85670 1.81284 1.92901 1.74302 1.92377 1.94098 1.99663 2.11045 2.11100 2.06139 2.00354 1.82944 1.87065 1.92594 1.94771 1.87898 2.01174 1.88858 1.82613 1.94398 1.91975 1.86478 1.93617 1.90122 1.90490 1.93379 1.91498 1.87142 1.93196 1.90281 1.89959 1.91540 1.93185 1.88128 1.92572 1.92458 1.90962 1.92339 1.91415 1.86541 2.08137 2.06101 2.13980 2.06954 2.10194 2.11170 2.07117 2.08838 2.12351 2.10399 2.08997 2.08922 2.10277 2.09026 2.09014 2.10081 2.10334 2.07903 1.56996 -0.66344 -0.74354 -2.97694 -2.73624 1.31355 -3.02496 0.06975 -0.73010 2.36461 1.17159 -2.01688 -1.41576 2.75162 0.75812 0.78668 -1.32914 2.96055 1.40936 -0.77971 -2.76326 -0.78409 -2.97316 1.32648 3.12772 -0.01054 0.01510 -3.12315 -0.89051 -3.02360 1.22154 1.17164 -0.96145 -2.99950 -3.02320 1.12689 -0.91116 0.87960 -1.22895 3.00648 3.03976 0.93121 -1.11654 -1.17925 2.99539 0.94763 0.97802 3.10680 -1.12945 3.09203 -1.06237 0.98457 -1.12807 1.00071 3.04765 -0.96924 -3.09873 1.13552 1.13182 -0.99767 -3.04661 -3.07706 1.07663 -0.97231 3.10552 -0.03232 0.01302 -3.12482 -3.10481 0.02020 -0.01176 3.11324 -0.00541 3.13978 3.13241 -0.00559 0.00289 3.13944 -3.12177 0.01478 -3.14121 -0.00291 -0.00321 3.13509 -3.14069 0.00420 0.00595 -3.13235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000022 0.006074 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.452359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 2 3 4 11 6 7 16 31 32 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 13 14 27 15 28 16 29 16 30 1.6432 1.6313 1.915 1.8657 1.4943 1.4953 1.3901 1.016 1.016 1.5473 1.11 1.1047 1.5481 1.1057 1.1102 1.5469 1.107 1.1074 1.5468 1.1057 1.1073 1.1059 1.1108 1.4075 1.4064 1.4052 1.0941 1.406 1.0952 1.4301 1.0962 1.4284 1.0962 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 2 2 2 3 3 4 1 1 6 16 16 31 4 4 4 8 8 17 4 4 4 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 5 5 14 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 11 4 11 11 6 7 7 31 32 32 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 119.7597 114.7028 106.3742 103.8655 110.5291 99.8695 110.2369 111.2257 114.3961 120.9189 120.9517 118.1141 114.784 104.8082 107.185 110.348 111.5989 107.6726 115.2478 108.2053 104.6275 111.379 110.0059 106.8585 110.9371 108.9353 109.1371 110.792 109.7198 107.2305 110.6901 109.0234 108.8355 109.7462 110.6816 107.7977 110.3372 110.2657 109.4149 110.1922 109.6774 106.8867 119.2658 118.1006 122.5765 118.589 120.4242 120.9866 118.6817 119.6426 121.669 120.5537 119.7409 119.705 120.4853 119.7592 119.755 120.3737 120.5162 119.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 31 31 32 32 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 13 13 1 1 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 6 7 6 7 12 13 12 13 12 13 8 17 18 8 17 18 9 19 20 9 19 20 14 15 14 15 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 5 15 5 15 5 14 5 89.9816 -38.0022 -42.5741 -170.5579 -156.7525 75.2638 -173.4592 3.865 -41.9718 135.3524 66.987 -115.6889 -81.1161 157.671 43.4386 45.1044 -76.1085 169.6591 80.7291 -44.6773 -158.3402 -44.9755 -170.382 75.9551 179.292 -0.4821 0.7431 -179.0309 -51.0193 -173.2326 69.9898 67.1116 -55.1017 -171.8793 -173.2147 64.572 -52.2056 50.4325 -70.3796 172.2836 174.1817 53.3696 -63.9672 -67.5261 171.6619 54.3251 56.0241 177.9799 -64.7328 177.15 -60.8941 56.3932 -64.6407 57.3152 174.6025 -55.5396 -177.5388 65.0602 64.8424 -57.1568 -174.5579 -176.3003 61.7006 -55.7005 177.948 -1.8618 0.7492 -179.0606 -177.8999 1.1704 -0.6701 178.4002 -0.3162 179.8876 179.4925 -0.3037 0.1573 179.8769 -178.8932 0.8263 -179.9421 -0.1649 -0.1458 179.6314 -179.977 0.2461 0.3034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:10,8,9,14,15,12,13,6,7,16,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s6;s7;s8s9;s1;s11;s11;s12;s13;s5s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457230 0.000000 1.453990 2.502915 0.000000 1.735096 2.621047 2.545894 0.000000 5.911686 6.511646 6.570158 6.513833 0.000000 2.718129 3.473909 2.876384 1.491163 7.889174 0.000000 2.727669 3.010240 3.885864 1.490377 6.687957 2.468784 0.000000 3.415909 3.558793 3.660645 2.528876 8.986476 1.538767 2.932796 0.000000 3.407605 3.074316 4.501296 2.523652 7.915320 2.935292 1.538585 2.528123 0.000000 4.039006 3.874860 4.728629 2.959340 9.120654 2.535797 2.527523 1.534985 1.534198 0.000000 1.717601 2.576784 2.611619 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-3376.4786 -641.8253 -778.4824 216.1425 -48.7652 80.8115 -26.1677 -155.9679 -56.4325 -884.7143 -788.0450 -251.8303 -66.1299 -78.7110 18.9703 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 0 224.1948999999999 AuxInfo=1/0/N:10,8,9,14,15,12,13,6,7,16,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s6;s7;s8s9;s1;s11;s11;s12;s13;s5s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643235 0.000000 1.631327 2.832421 0.000000 1.914956 2.999564 2.797416 0.000000 6.060660 6.698611 6.791860 6.702219 0.000000 2.807083 3.730767 3.028501 1.494324 8.102381 0.000000 2.824213 3.281884 4.112562 1.495261 6.807420 2.512890 0.000000 3.505988 3.770262 3.870402 2.562333 9.172101 1.547275 2.957697 0.000000 3.529545 3.333346 4.783048 2.570419 8.044176 2.967323 1.548088 2.539387 0.000000 4.163325 4.136089 4.989973 2.982537 9.275533 2.549024 2.545797 1.546895 1.546762 0.000000 1.865691 2.812395 2.876921 2.893549 4.195742 4.201388 3.424122 5.138104 4.526104 5.513053 0.000000 2.833593 4.116050 3.289857 3.400232 3.729858 4.602321 4.127585 5.828829 5.464269 6.309869 1.407484 0.000000 2.816165 3.011679 4.022627 3.909828 3.729948 5.283221 3.990458 5.979773 4.871082 6.104741 1.406442 2.467947 0.000000 4.139660 5.223398 4.635092 4.665660 2.446989 5.935178 5.156111 7.160444 6.528162 7.510049 2.418323 1.405164 2.837612 0.000000 4.129060 4.408489 5.180969 5.050271 2.447248 6.478186 5.049210 7.285185 6.043057 7.340577 2.419313 2.839501 1.406008 2.464289 0.000000 4.670648 5.359117 5.448693 5.377567 1.390091 6.771662 5.565918 7.817169 6.794268 7.981742 2.805654 2.462229 2.460640 1.430061 1.428361 0.000000 3.728587 4.751056 3.912253 2.076738 8.445883 1.109952 2.836055 2.195543 3.423119 2.860244 4.845668 5.014884 5.964529 6.256646 7.041233 7.182773 0.000000 2.784621 3.889286 2.384262 2.104446 8.178937 1.104652 3.426511 2.207409 3.942556 3.517480 4.244431 4.507902 5.455127 5.888139 6.641521 6.841651 1.787929 0.000000 2.836269 3.165177 4.332411 2.119336 5.898413 3.437386 1.105745 3.941149 2.206188 3.515227 2.871906 3.677102 3.143463 4.512647 4.092430 4.701311 3.818930 4.201113 0.000000 3.741656 4.379098 4.861810 2.075258 7.109033 2.832324 1.110172 3.413476 2.192033 2.854925 4.134318 4.547658 4.760311 5.462277 5.642373 5.963986 2.706204 3.810194 1.779654 0.000000 4.455293 4.768380 4.523316 3.489143 10.156021 2.175127 3.959993 1.107011 3.508624 2.198659 6.120493 6.702925 7.034868 8.055649 8.334927 8.802908 2.487554 2.564829 4.990344 4.238914 0.000000 3.184304 3.109911 3.498478 2.898080 9.122301 2.178060 3.367840 1.107434 2.817371 2.185259 4.972258 5.830965 5.709992 7.180137 7.083751 7.742022 3.099405 2.490127 4.160273 4.086853 1.782743 0.000000 3.215047 2.541853 4.526971 2.907896 7.939725 3.380823 2.176022 2.818688 1.105713 2.184197 4.312131 5.454085 4.484105 6.525361 5.742408 6.664425 4.098176 4.162816 2.492374 3.094375 3.836913 2.645044 0.000000 4.487130 4.177179 5.833464 3.493594 8.348548 3.963651 2.174771 3.507701 1.107323 2.197373 5.222269 6.147553 5.367697 7.066890 6.403136 7.193600 4.239391 4.988177 2.557599 2.476783 4.363831 3.839064 1.788084 0.000000 4.939788 4.601410 5.740721 4.006613 10.149640 3.510798 3.507996 2.191106 2.190049 1.105886 6.365578 7.270774 6.832578 8.469984 8.099234 8.855261 3.865581 4.366329 4.363972 3.861115 2.549256 2.510303 2.507615 2.551736 0.000000 4.868270 5.076466 5.637395 3.341665 9.609722 2.826604 2.829102 2.183850 2.187127 1.110829 6.053843 6.671561 6.717395 7.817527 7.858475 8.366925 2.688379 3.858993 3.858445 2.688581 2.510055 3.098757 3.099754 2.508153 1.780620 0.000000 2.954196 4.483077 2.967714 3.224584 4.623753 4.164302 4.242071 5.542605 5.607563 6.205749 2.176657 1.094139 3.452941 2.180525 3.933436 3.460053 4.465286 3.913320 4.064145 4.542856 6.289240 5.642193 5.711577 6.381402 7.213111 6.481890 0.000000 2.910932 2.482370 4.255650 4.110296 4.632134 5.393316 4.001855 5.808686 4.540695 5.827005 2.168249 3.448492 1.095227 3.932248 2.189362 3.463938 6.180715 5.638704 3.180455 4.911032 6.887426 5.407762 3.950464 4.991103 6.408181 6.560018 4.339315 0.000000 5.002312 6.216605 5.278285 5.349854 2.687546 6.512287 5.920940 7.850379 7.366987 8.255990 3.415182 2.168980 3.933823 1.096220 3.458245 2.190990 6.700139 6.396895 5.362676 6.080340 8.672677 7.951690 7.457298 7.903551 9.262436 8.465798 2.512322 5.028416 0.000000 4.985774 4.972604 6.110428 5.936325 2.689544 7.372034 5.755774 8.050634 6.593130 7.981279 3.415839 3.935722 2.169951 3.458867 1.096241 2.190017 7.960919 7.591721 4.728384 6.365817 9.127710 7.796144 6.212109 6.828774 8.654779 8.532913 5.029634 2.525251 4.366327 0.000000 6.638425 7.065752 7.479755 7.351767 1.016029 8.790088 7.317203 9.757819 8.446324 9.765140 4.798468 4.558078 4.059291 3.373005 2.661764 2.101450 9.178846 8.919635 6.331672 7.661651 10.779918 9.657186 8.273123 8.667002 10.578842 10.139434 5.519630 4.795680 3.701016 2.470319 0.000000 6.642119 7.447198 7.220429 7.169758 1.015963 8.514414 7.370346 9.692082 8.698367 9.856173 4.797241 4.057506 4.557124 2.660551 3.372810 2.101725 8.767881 8.536562 6.531232 7.569874 10.628445 9.706806 8.674043 9.025304 10.782477 10.117687 4.783158 5.525911 2.467123 3.702815 1.742798 0.000000 1.0417667 0.2572629 0.2465627 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7918 LenP2D= 25546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1085.00865140164 -1085.00628219124 0.002369210406 -1085.39246067293 -0.386178481696 -1085.46559336803 -0.073132695100 -1085.58170338652 -0.116110018489 -1085.58490611412 -0.003202727602 -1085.58593667083 -0.001030556705 -1085.58629568136 -0.000359010532 -1085.58630557667 -0.000009895312 -1085.58630752276 -0.000001946084 -1085.58614519810 0.000162324655 -1085.58614556885 -0.000000370747 -1085.58614542680 0.000000142050 -1085.58614560744 -0.000000180644 -1085.58614561071 -0.000000003271 -1085.58614561101 -0.000000000293 -1085.58614561102 -0.000000000015 -1085.58614561109 -0.000000000065 -1085.58614561 18 1.082721869146e+03 -5.173722615113e+03 1.692966048674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87188252e+00 -1.54237244e+00 -6.94118728e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032832676 -0.105186724 -0.010547378 0.064198729 0.092000369 -0.139559740 0.009132386 0.073470497 0.161611172 0.022605265 -0.044515786 0.006081174 0.005108454 0.005489325 0.003567778 -0.001472062 0.003121927 0.014719218 -0.008024180 -0.003576608 -0.005253381 0.004525690 0.005695517 0.001563389 0.000890954 0.007611657 -0.008412725 0.007271227 0.000317598 -0.003252119 -0.054906774 -0.015764743 -0.015555340 0.006668789 -0.002708101 0.014824730 0.013015230 0.008546610 -0.010809370 -0.000231646 0.001740266 -0.003166890 -0.004196529 -0.002578333 0.004598749 -0.013313885 -0.006232573 -0.006757294 -0.002394818 0.001762785 -0.003134096 -0.000244339 -0.003287538 -0.007038461 0.001287117 0.000822207 0.002476546 -0.000848597 0.004176782 0.001654631 0.000516888 -0.001580574 0.002074924 -0.002253596 -0.001116821 -0.000036655 -0.000336870 -0.005395137 0.003057651 -0.000315382 -0.003698793 -0.001246995 0.000554467 -0.000179087 -0.000146913 -0.000435388 -0.002867549 0.001209919 0.001125522 0.000351512 -0.000582844 0.000284347 -0.000929751 0.002360762 -0.004072747 -0.003332338 0.003959370 -0.003040107 0.001286372 -0.005651359 -0.003005104 0.003025392 -0.011206728 -0.005260367 -0.006468360 0.008598275 0.161611172 0.029601491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.65606290704 -1085.65608287763 -0.000019970587 -1085.65606499917 0.000017878458 -1085.65608446635 -0.000019467181 -1085.65608540450 -0.000000938150 -1085.65608544605 -0.000000041549 -1085.65608545546 -0.000000009405 -1085.65608545592 -0.000000000462 -1085.65608545598 -0.000000000059 -1085.65608545600 -0.000000000020 -1085.65608546 10 1.081159409984e+03 -5.081787867047e+03 1.648360921728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.78841 0.88385 0.92222 -0.01785 0.16807 0.01882 1.17440 0.81405 0.75768 0.52826 0.89850 0.78218 0.92665 -0.00106 0.14798 0.17593 1.17440 0.81405 0.75543 0.54474 0.91297 0.79641 0.90057 0.03096 0.21591 0.10319 1.17432 0.81417 0.74583 0.53825 0.90566 0.83963 0.88729 0.14924 0.24569 0.09121 1.17431 0.81417 0.74492 0.53746 0.89711 0.83366 0.90316 0.12470 0.21221 0.15206 1.17447 0.81412 0.77296 0.30845 0.82715 0.80269 0.91827 -0.04605 0.08940 -0.17385 0.50942 0.26252 0.50753 0.21298 0.51401 0.24245 0.50970 0.26215 0.51300 0.28521 0.51066 0.25468 0.50830 0.24105 0.51330 0.29120 0.51510 0.26477 0.51307 0.30498 0.50936 0.21836 0.50602 0.20224 0.51366 0.25797 0.51362 0.25739 0.49420 0.19252 0.49422 0.19261 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 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.915324 -0.545659 -0.542017 -0.250554 -0.688927 -0.442686 -0.423546 -0.382534 -0.377208 -0.384402 -0.063626 -0.204570 -0.248636 -0.391298 -0.393771 0.512383 0.228058 0.279496 0.243544 0.228148 0.201789 0.234654 0.250645 0.195496 0.220129 0.181955 0.272273 0.291739 0.228372 0.228984 0.313278 0.313168 0.00000 -1.78021023e+00 -2.02798936e+00 -9.49509265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5248 -5.1546 -2.4134 7.2711 -66.3673 -111.0129 -102.5536 -1.1515 6.0044 -5.5467 26.9440 -17.7016 -9.2423 -1.1515 6.0044 -5.5467 -185.9982 21.6439 -55.3015 -10.9147 -34.7007 -32.5210 -32.3008 -0.2814 -14.6513 8.3801 -3563.1703 -708.0749 -846.9755 330.2222 -2.8711 85.6043 -34.8546 -161.7752 -71.4703 -898.9309 -803.8207 -273.9284 -48.3570 -78.1654 23.2892 0 -1085.6560855 5.008E-9 5.236E-5 20.0321797,-13.1607373,-6.8714425,-0.8561159,4.4641268,-4.1238357 C01 [X(C11H16N2O2S1)] -1.7802102 -2.0279894 -0.9495093 @ 0.000200819 0.000074565 -0.000086233 -0.000032846 -0.000058867 0.000097572 0.000002331 0.000026067 0.000020957 -0.000042214 -0.000005265 0.000053739 -0.000035062 -0.000042223 -0.000012554 0.000053181 0.000007756 -0.000058399 0.000019024 0.000034927 -0.000036486 -0.000008163 -0.000027555 -0.000011449 0.000024635 -0.000049624 0.000006536 -0.000019802 0.000027616 -0.000012617 -0.000316873 -0.000097442 -0.000059976 0.000117115 0.000053923 0.000011515 0.000109789 -0.000005690 0.000039177 -0.000060644 -0.000019894 0.000002085 -0.000046806 -0.000009103 -0.000037865 0.000079602 0.000055100 0.000062754 0.000001716 0.000010168 0.000016120 0.000000088 0.000003066 0.000009718 -0.000024314 -0.000017298 -0.000004146 -0.000009535 0.000009581 -0.000008103 -0.000002683 0.000011786 -0.000008068 0.000012565 0.000006258 -0.000010688 -0.000004173 -0.000017597 -0.000014474 -0.000007624 -0.000000226 -0.000013737 0.000010643 -0.000020397 -0.000007086 -0.000000374 -0.000002058 -0.000009349 -0.000004779 0.000013885 0.000005121 -0.000011665 0.000003615 -0.000002303 0.000007704 0.000021028 -0.000002133 -0.000003036 -0.000008961 0.000026201 -0.000007458 0.000000958 0.000037461 -0.000001163 0.000021899 0.000006709 224.1948999999999 AuxInfo=1/0/N:10,8,9,14,15,12,13,6,7,16,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s6;s7;s8s9;s1;s11;s11;s12;s13;s5s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000236648 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:10,8,9,14,15,12,13,6,7,16,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s6;s7;s8s9;s1;s11;s11;s12;s13;s5s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11037.inp" -scrdir="/scratch/" chk=000236648-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 000236648 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000393 0.000109 0.080537 0.030101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.686889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.6114501617 200 460 200 64 64 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 32 32 32 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 0 224.1948999999999 AuxInfo=1/0/N:10,8,9,14,15,12,13,6,7,16,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s6;s7;s8s9;s1;s11;s11;s12;s13;s5s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643235 0.000000 1.631328 2.832421 0.000000 1.914957 2.999565 2.797417 0.000000 6.060660 6.698610 6.791860 6.702219 0.000000 2.807082 3.730766 3.028501 1.494323 8.102380 0.000000 2.824213 3.281884 4.112562 1.495261 6.807419 2.512891 0.000000 3.505988 3.770262 3.870402 2.562332 9.172100 1.547275 2.957698 0.000000 3.529545 3.333345 4.783049 2.570420 8.044176 2.967323 1.548088 2.539387 0.000000 4.163325 4.136089 4.989973 2.982536 9.275532 2.549025 2.545796 1.546896 1.546762 0.000000 1.865691 2.812394 2.876922 2.893550 4.195742 4.201387 3.424122 5.138103 4.526105 5.513053 0.000000 2.833593 4.116050 3.289857 3.400232 3.729858 4.602320 4.127586 5.828829 5.464269 6.309869 1.407484 0.000000 2.816165 3.011679 4.022627 3.909828 3.729948 5.283221 3.990458 5.979773 4.871083 6.104741 1.406441 2.467947 0.000000 4.139661 5.223398 4.635093 4.665661 2.446988 5.935177 5.156111 7.160444 6.528163 7.510049 2.418324 1.405164 2.837612 0.000000 4.129061 4.408489 5.180970 5.050272 2.447247 6.478186 5.049210 7.285185 6.043057 7.340577 2.419313 2.839501 1.406008 2.464289 0.000000 4.670648 5.359116 5.448692 5.377568 1.390091 6.771662 5.565917 7.817169 6.794268 7.981742 2.805654 2.462229 2.460640 1.430061 1.428360 0.000000 3.728587 4.751056 3.912253 2.076737 8.445882 1.109953 2.836055 2.195543 3.423120 2.860244 4.845668 5.014884 5.964529 6.256646 7.041233 7.182772 0.000000 2.784621 3.889286 2.384262 2.104446 8.178936 1.104652 3.426512 2.207408 3.942556 3.517480 4.244431 4.507902 5.455126 5.888139 6.641521 6.841651 1.787929 0.000000 2.836269 3.165177 4.332411 2.119336 5.898412 3.437386 1.105745 3.941149 2.206188 3.515226 2.871906 3.677102 3.143463 4.512647 4.092430 4.701311 3.818930 4.201114 0.000000 3.741657 4.379098 4.861810 2.075259 7.109032 2.832324 1.110173 3.413477 2.192035 2.854925 4.134318 4.547658 4.760311 5.462276 5.642373 5.963985 2.706204 3.810194 1.779654 0.000000 4.455293 4.768380 4.523316 3.489142 10.156021 2.175127 3.959993 1.107011 3.508625 2.198659 6.120493 6.702924 7.034868 8.055649 8.334927 8.802907 2.487553 2.564829 4.990344 4.238914 0.000000 3.184304 3.109911 3.498478 2.898080 9.122301 2.178061 3.367841 1.107434 2.817371 2.185259 4.972259 5.830966 5.709992 7.180137 7.083751 7.742022 3.099406 2.490127 4.160274 4.086854 1.782743 0.000000 3.215046 2.541853 4.526971 2.907896 7.939725 3.380823 2.176022 2.818688 1.105712 2.184197 4.312130 5.454085 4.484105 6.525361 5.742409 6.664425 4.098176 4.162815 2.492374 3.094375 3.836913 2.645044 0.000000 4.487130 4.177179 5.833464 3.493594 8.348548 3.963651 2.174771 3.507701 1.107323 2.197373 5.222269 6.147553 5.367697 7.066890 6.403136 7.193600 4.239391 4.988177 2.557599 2.476784 4.363831 3.839064 1.788084 0.000000 4.939788 4.601409 5.740721 4.006612 10.149639 3.510799 3.507996 2.191106 2.190049 1.105886 6.365577 7.270773 6.832577 8.469984 8.099234 8.855260 3.865581 4.366329 4.363972 3.861116 2.549256 2.510303 2.507614 2.551735 0.000000 4.868270 5.076466 5.637395 3.341665 9.609722 2.826605 2.829103 2.183850 2.187128 1.110829 6.053843 6.671562 6.717395 7.817527 7.858476 8.366924 2.688379 3.858993 3.858445 2.688581 2.510055 3.098757 3.099753 2.508153 1.780620 0.000000 2.954196 4.483077 2.967714 3.224583 4.623753 4.164301 4.242070 5.542604 5.607564 6.205748 2.176658 1.094138 3.452940 2.180526 3.933436 3.460053 4.465285 3.913319 4.064144 4.542856 6.289239 5.642193 5.711576 6.381402 7.213111 6.481889 0.000000 2.910932 2.482370 4.255650 4.110296 4.632134 5.393314 4.001854 5.808685 4.540694 5.827004 2.168248 3.448492 1.095227 3.932248 2.189363 3.463937 6.180714 5.638703 3.180454 4.911032 6.887425 5.407762 3.950463 4.991103 6.408180 6.560018 4.339314 0.000000 5.002312 6.216605 5.278285 5.349854 2.687545 6.512287 5.920940 7.850379 7.366987 8.255990 3.415182 2.168979 3.933822 1.096220 3.458244 2.190990 6.700139 6.396895 5.362676 6.080340 8.672676 7.951690 7.457297 7.903551 9.262435 8.465798 2.512322 5.028416 0.000000 4.985774 4.972604 6.110428 5.936325 2.689544 7.372033 5.755773 8.050633 6.593130 7.981278 3.415838 3.935722 2.169951 3.458866 1.096240 2.190016 7.960918 7.591720 4.728383 6.365816 9.127709 7.796143 6.212109 6.828773 8.654778 8.532913 5.029634 2.525251 4.366326 0.000000 6.638425 7.065752 7.479755 7.351767 1.016029 8.790087 7.317203 9.757818 8.446324 9.765140 4.798468 4.558078 4.059292 3.373004 2.661764 2.101449 9.178845 8.919635 6.331672 7.661650 10.779918 9.657187 8.273122 8.667001 10.578841 10.139434 5.519630 4.795681 3.701015 2.470319 0.000000 6.642119 7.447198 7.220430 7.169759 1.015963 8.514414 7.370346 9.692082 8.698368 9.856173 4.797242 4.057507 4.557125 2.660551 3.372811 2.101726 8.767881 8.536562 6.531232 7.569874 10.628445 9.706807 8.674043 9.025304 10.782477 10.117687 4.783159 5.525912 2.467123 3.702815 1.742798 0.000000 C11H16N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:10,8,9,14,15,12,13,6,7,16,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s6;s7;s8s9;s1;s11;s11;s12;s13;s5s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0417666 0.2572630 0.2465627 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= 8778 NPrTT= 43748 LenC2= 7918 LenP2D= 25546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1085.03536783075 -1084.62112214547 0.414245685280 -1084.69335542167 -0.072233276202 -1084.97154959795 -0.278194176273 -1085.56374407614 -0.592194478194 -1085.50368130587 0.060062770274 -1085.56041260241 -0.056731296545 -1085.65511513820 -0.094702535792 -1085.65550914088 -0.000394002677 -1085.65597607747 -0.000466936587 -1085.65598539273 -0.000009315265 -1085.65596782892 0.000017563814 -1085.65596793071 -0.000000101791 -1085.65596801552 -0.000000084816 -1085.65596815552 -0.000000140000 -1085.65596829124 -0.000000135718 -1085.65596829399 -0.000000002746 -1085.65596829455 -0.000000000564 -1085.65596829463 -0.000000000078 -1085.65596829465 -0.000000000024 -1085.65596829467 -0.000000000013 -1085.65596829 21 1.081160040574e+03 -5.081789029626e+03 1.648361570595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 4.24D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 2.07D+02 3.55D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 4.48D-01 1.32D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 1.95D-04 1.70D-03. 63 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 1.72D-08 9.44D-06. 7 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 1.15D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 4.95D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.592 -14.303 136.659 -4.433 -13.519 134.413 376.035 -40.907 297.522 -16.029 -48.008 325.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1952.300S 2017-12-15T23:04:49.000+01:00 -88.27794 -18.74807 -18.74676 -14.02892 -14.02587 -9.97408 -9.94150 -9.92963 -9.92845 -9.92665 -9.92214 -9.92042 -9.91969 -9.89113 -9.88866 -9.88800 -7.86906 -5.88891 -5.88734 -5.88610 -0.95308 -0.86247 -0.85862 -0.83559 -0.78695 -0.71226 -0.69628 -0.69437 -0.68381 -0.62792 -0.57878 -0.56956 -0.56398 -0.54408 -0.50448 -0.49350 -0.49270 -0.45674 -0.44172 -0.41518 -0.40990 -0.40773 -0.40126 -0.39440 -0.39202 -0.37717 -0.36743 -0.36387 -0.35967 -0.35106 -0.33959 -0.32252 -0.30628 -0.30365 -0.29575 -0.28470 -0.27710 -0.24522 -0.23848 -0.23109 -0.22405 -0.22058 -0.19736 -0.18868 -0.07682 -0.05626 -0.05239 -0.00068 0.01441 0.02765 0.04465 0.08866 0.09087 0.09157 0.09929 0.10522 0.11048 0.11298 0.12590 0.13225 0.14491 0.14649 0.15334 0.15817 0.16294 0.17217 0.17337 0.18054 0.20059 0.20373 0.20562 0.21335 0.21805 0.22361 0.23061 0.23888 0.26327 0.27168 0.28391 0.28760 0.29491 0.30344 0.30644 0.32043 0.32816 0.33012 0.33324 0.34301 0.34573 0.35311 0.36586 0.36898 0.37753 0.38495 0.38541 0.39404 0.40345 0.40898 0.42379 0.42628 0.44208 0.45075 0.45659 0.46423 0.48038 0.48659 0.49330 0.49933 0.52725 0.53478 0.57401 0.60149 0.60746 0.61575 0.63060 0.63450 0.65150 0.66580 0.70500 0.71805 0.74591 0.76634 0.78138 0.78616 0.79378 0.81348 0.83508 0.85997 0.87287 0.88579 0.89809 0.90007 0.93306 0.94947 0.98155 0.99607 1.00099 1.01681 1.03030 1.03592 1.05496 1.06984 1.11196 1.12093 1.12520 1.15308 1.15863 1.17356 1.18743 1.19020 1.22774 1.24397 1.31098 1.37104 1.37679 1.40821 1.44410 1.45528 1.48783 1.60746 5.10586 5.16255 5.20273 7.43613 22.26839 22.46534 22.52035 22.56007 22.57959 22.60761 22.61587 22.66598 22.67115 22.69407 22.76112 31.47240 31.48100 41.45745 41.46882 191.68102 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 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.915266 -0.545661 -0.542024 -0.250710 -0.689010 -0.442287 -0.423390 -0.382432 -0.377281 -0.384455 -0.063584 -0.204729 -0.248512 -0.391371 -0.393778 0.512560 0.227966 0.279418 0.243518 0.228114 0.201739 0.234591 0.250648 0.195509 0.220139 0.181946 0.272273 0.291726 0.228398 0.228981 0.313272 0.313161 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 S O O N N C C C C C C C C C C C 0.915266 -0.545661 -0.542024 -0.250710 -0.062577 0.065097 0.048241 0.053898 0.068875 0.017631 -0.063584 0.067544 0.043215 -0.162973 -0.164798 0.512560 0.00000 1.77536840e+00 -1.61065571e+00 -1.56126089e+00 2.34592370e+02 -1.43030725e+01 1.36658643e+02 -4.43283809e+00 -1.35187715e+01 1.34413172e+02 -17.5838 -10.9893 -0.0013 -0.0006 0.0024 1.6094 22.7122 32.5725 46.0914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0207 32.4638 45.7301 96.0170 122.2198 135.3567 172.2342 196.9472 227.3436 242.6990 289.4402 294.0988 297.8183 350.6916 391.3635 399.1693 402.7719 412.7554 414.2443 420.1947 429.6932 461.6928 487.6534 522.5474 585.6266 615.6962 624.2313 718.3495 778.4240 785.1551 789.6119 810.0881 812.4680 834.5701 842.9685 852.9076 873.4436 918.2482 934.7725 944.3866 971.8017 983.4584 1004.0022 1020.2683 1032.3391 1054.5280 1064.5525 1101.1784 1128.2633 1131.4172 1148.1787 1181.6826 1190.7324 1248.3640 1268.8956 1288.6795 1297.8932 1319.8871 1321.9251 1337.1335 1340.7986 1347.3394 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