Gaussian 09 GINC-KIMIK2072 CBGUSER 000291187 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.2804999999998 0 1 AuxInfo=1/0/N:22,21,17,23,20,18,16,19,13,15,14,24,12,11,10,9,8,6,7,5,4,2,3,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;;s7;s9;s8s9;s6;s8;s11s14;s10;s13s16;s9;s10;s11;s18;s20s21;s19;s5s23;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21696.inp" -scrdir="/scratch/" chk=000291187.chk nprocshared=4 mem=3GB #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 000291187 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 2 3 4 6 8 25 7 24 7 13 10 12 14 11 12 18 16 19 15 20 26 17 27 15 28 29 17 30 31 21 32 23 33 22 34 22 35 36 24 37 38 1.4389 1.452 1.7183 1.7415 1.4163 1.0347 1.3934 1.3305 1.4254 1.3752 1.4259 1.3884 1.4356 1.4204 1.4241 1.4334 1.4281 1.4301 1.4314 1.4289 1.0859 1.4245 1.1005 1.3688 1.0974 1.091 1.374 1.0917 1.0904 1.3722 1.0878 1.3719 1.0911 1.3731 1.0891 1.4255 1.0891 1.0874 1.4334 1.088 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 8 7 1 1 7 5 5 6 4 4 12 11 11 12 7 7 16 9 9 15 8 8 9 6 6 17 8 8 15 11 11 14 10 10 17 13 13 16 9 9 21 10 10 23 11 11 22 18 18 22 20 20 21 19 19 24 5 5 23 1 1 1 1 1 1 4 4 4 5 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 21 21 21 22 22 22 23 23 23 24 24 24 3 4 6 4 6 6 8 25 25 24 7 13 13 6 10 10 12 14 14 12 18 18 16 19 19 15 20 20 9 26 26 17 27 27 15 28 28 14 29 29 17 30 30 16 31 31 21 32 32 23 33 33 22 34 34 22 35 35 21 36 36 24 37 37 23 38 38 119.1811 105.7438 111.2149 108.7413 105.7681 105.4033 127.564 116.7341 114.9228 118.6253 120.79 119.5298 119.6532 118.7459 121.4248 119.8282 118.9424 120.8675 120.1861 119.6167 118.8982 121.4845 118.9204 118.0829 122.9967 118.7994 119.4 121.7993 120.2786 121.1971 118.524 120.8669 120.576 118.5571 119.7888 119.9478 120.2296 121.3248 118.4783 120.1954 120.2944 118.7746 120.931 120.4151 118.6613 120.9231 120.401 118.6061 120.9928 119.7249 118.9918 121.2833 120.5094 118.6592 120.8313 120.6239 120.781 118.595 120.1673 121.0126 118.8199 118.9477 121.8342 119.2178 123.1703 116.9314 119.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2 2 3 3 6 6 2 2 3 3 4 4 1 1 25 25 24 24 7 7 1 1 13 13 1 1 7 7 5 5 6 6 4 4 14 14 4 4 12 12 12 12 18 18 11 11 18 18 11 11 12 12 7 7 19 19 7 7 16 16 9 9 20 20 9 9 15 15 6 6 27 27 8 8 28 28 10 10 30 30 9 9 32 32 10 10 33 33 11 11 34 34 18 18 35 35 19 19 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 7 7 24 24 7 7 7 7 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 18 18 18 18 16 16 16 16 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 15 15 15 15 17 17 17 17 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 8 25 8 25 8 25 7 13 7 13 7 13 12 14 12 14 6 10 23 38 5 10 5 10 17 27 17 27 16 19 16 19 9 26 9 26 15 28 15 28 15 20 15 20 8 26 8 26 21 32 21 32 17 30 17 30 23 33 23 33 14 29 14 29 22 34 22 34 16 31 16 31 11 29 11 29 13 31 13 31 22 35 22 35 24 37 24 37 21 36 21 36 20 36 20 36 5 38 5 38 -161.2294 29.4634 -32.1359 158.5568 80.8887 -88.4185 -58.8395 119.2658 170.3865 -11.5082 55.2933 -126.6015 -162.284 18.4419 7.1875 -172.0866 178.6745 -1.704 0.5624 -179.5671 -3.9961 176.3762 177.9009 -1.7267 -177.2537 2.6569 0.8734 -179.216 -178.2566 1.6593 1.3608 -178.7233 -179.6453 0.1754 -0.3661 179.4547 179.8333 1.9451 0.5682 -177.32 0.7744 -179.621 -179.5117 0.0928 -0.3089 179.8656 179.9848 0.1593 -0.0935 179.774 179.6148 -0.5177 -0.1435 179.7582 179.945 -0.1533 -0.4634 179.5101 179.4488 -0.5777 -0.5815 178.9701 179.8239 -0.6246 -0.01 -179.9191 179.5822 -0.3268 0.3569 -179.9092 -179.5555 0.1784 -0.0864 -179.6303 177.7958 -1.7481 -0.7188 179.5533 179.3816 -0.3462 0.0108 179.9317 -179.8534 0.0674 -0.6188 179.5797 179.4082 -0.3932 -0.0738 -179.9503 179.8332 -0.0433 0.0742 179.9533 -179.8483 0.0308 0.6024 -179.2645 -179.5909 0.5422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 13281 LenP2D= 41612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.73D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00861 0.01077 0.01246 0.01448 0.01710 0.01722 0.01725 0.01734 0.01748 0.01779 0.01838 0.01869 0.01898 0.01941 0.01946 0.01956 0.01993 0.01997 0.02014 0.02057 0.02074 0.02088 0.02098 0.02115 0.02127 0.02140 0.02169 0.02217 0.02229 0.02254 0.02272 0.02639 0.03488 0.06772 0.09453 0.10512 0.12621 0.13948 0.15070 0.15919 0.15975 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16002 0.16012 0.16035 0.16050 0.17000 0.19646 0.21869 0.22003 0.22114 0.22202 0.22550 0.22766 0.23349 0.23748 0.24126 0.24345 0.24372 0.24769 0.24927 0.25936 0.27236 0.27585 0.33666 0.33769 0.34086 0.34631 0.34689 0.34716 0.34771 0.34922 0.34956 0.35052 0.35098 0.35185 0.35662 0.36736 0.37004 0.38591 0.39199 0.39355 0.39679 0.39777 0.40149 0.40840 0.41079 0.41407 0.41504 0.42259 0.43927 0.44407 0.45466 0.46584 0.48090 0.48508 0.49525 0.49679 0.50006 0.52826 0.57012 0.58174 0.97709 RFO step: Lambda=-5.66558407D-08. 1 2 0.00049650 0.00000009 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.05658 3.07616 3.70157 3.61895 2.68225 1.97312 2.62481 2.54586 2.69573 2.62314 2.74109 2.66216 2.72424 2.74073 2.70164 2.71310 2.70740 2.70778 2.71625 2.70568 2.07468 2.70485 2.07004 2.62750 2.06549 2.07168 2.63863 2.07170 2.06809 2.63988 2.07261 2.63763 2.07103 2.64264 2.07228 2.70542 2.07037 2.07019 2.70526 2.06675 2.07089 2.10047 1.84941 1.90996 1.89951 1.83070 1.86216 2.01333 1.72836 1.98554 2.05479 2.08468 2.04637 2.15084 2.09686 2.14049 2.04567 2.11908 2.07096 2.09105 2.07845 2.07548 2.12911 2.08505 2.04625 2.15188 2.07240 2.07794 2.13284 2.11052 2.09108 2.08134 2.07457 2.08558 2.12304 2.09388 2.06856 2.12072 2.11903 2.07314 2.09089 2.10824 2.07550 2.09943 2.10114 2.08074 2.10123 2.10709 2.07607 2.10003 2.08757 2.08452 2.11109 2.10829 2.07510 2.09979 2.09970 2.09750 2.08597 2.09786 2.09815 2.08718 2.07773 2.11954 2.08583 2.15850 2.02787 2.09680 -3.09559 1.06197 -0.81350 -2.93912 1.15333 -0.97229 -1.11264 1.97606 2.89453 -0.29996 0.88091 -2.31358 -2.01681 1.19433 -0.03628 -3.10832 3.11768 -0.04375 0.01006 -3.13734 -0.11958 3.04079 3.07823 -0.04458 -3.05953 0.08174 0.02699 -3.11492 -3.09517 0.04387 0.02714 -3.11701 -3.02635 0.09077 0.04491 -3.12116 3.06144 -0.07290 -0.01175 3.13709 0.01902 -3.12512 -3.14060 -0.00155 -0.04829 3.11765 3.11190 -0.00534 -0.00108 3.13999 3.12194 -0.02018 0.00631 -3.14110 -3.13256 0.00321 -0.00987 3.13330 3.12906 -0.01096 0.01349 3.13831 -3.12546 -0.00065 0.00246 -3.13851 3.14141 0.00044 0.00898 3.13786 -3.13229 -0.00341 -0.01739 3.14114 3.11673 -0.00792 -0.02506 3.12940 3.12243 -0.00630 0.00285 3.14138 -3.13821 0.00031 -0.02116 3.13467 3.11883 -0.00852 -0.00074 -3.14146 3.14022 -0.00050 -0.00196 3.13878 -3.14050 0.00023 0.02240 -3.11318 -3.13316 0.01445 -0.00002 0.00008 -0.00002 -0.00009 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00067 -0.00006 0.00014 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00010 -0.00003 0.00004 0.00003 0.00012 0.00022 0.00004 0.00000 0.00003 0.00002 -0.00005 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00011 -0.00010 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00025 -0.00027 0.00023 -0.00028 -0.00002 0.00009 0.00025 -0.00031 0.00006 0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00006 -0.00001 -0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00014 0.00002 0.00006 0.00008 -0.00008 -0.00026 -0.00010 -0.00003 0.00009 -0.00006 -0.00004 -0.00001 0.00002 -0.00001 -0.00007 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00005 0.00002 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00024 0.00009 -0.00021 0.00012 -0.00010 0.00023 0.00020 0.00006 0.00021 0.00008 0.00013 -0.00001 0.00001 0.00049 -0.00045 0.00003 0.00006 0.00026 -0.00023 0.00006 0.00004 -0.00015 0.00019 -0.00001 0.00007 0.00018 -0.00007 0.00005 -0.00015 -0.00020 0.00005 0.00000 0.00017 0.00014 -0.00032 -0.00035 -0.00013 -0.00009 0.00035 0.00039 0.00013 -0.00002 0.00007 -0.00008 0.00008 0.00011 0.00014 0.00017 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00010 0.00004 0.00004 -0.00001 -0.00009 -0.00012 0.00006 0.00003 0.00008 0.00009 -0.00007 -0.00007 0.00010 0.00002 -0.00002 -0.00009 -0.00015 -0.00012 -0.00019 -0.00016 -0.00005 0.00002 -0.00005 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00006 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00014 -0.00016 0.00013 -0.00017 -0.00004 0.00007 -0.00042 -0.00036 0.00020 0.00003 0.00003 0.00001 0.00001 0.00007 -0.00006 -0.00004 -0.00003 0.00004 0.00003 -0.00003 0.00000 0.00002 -0.00005 0.00001 -0.00001 -0.00005 0.00001 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00024 -0.00001 0.00010 0.00011 0.00005 -0.00004 -0.00006 -0.00002 0.00012 -0.00004 -0.00009 -0.00004 0.00002 0.00002 -0.00009 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00002 0.00007 -0.00006 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00008 0.00007 0.00014 0.00023 0.00031 0.00010 -0.00012 0.00011 -0.00011 0.00003 -0.00019 0.00006 0.00046 0.00000 0.00040 0.00019 0.00034 -0.00045 0.00033 -0.00001 -0.00015 0.00022 0.00008 0.00012 0.00024 -0.00010 0.00002 -0.00018 -0.00016 -0.00003 -0.00002 0.00008 0.00009 -0.00033 -0.00032 -0.00008 -0.00004 0.00032 0.00037 0.00008 -0.00004 0.00006 -0.00007 0.00013 0.00012 0.00015 0.00014 0.00003 0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00008 -0.00003 0.00010 -0.00002 -0.00008 -0.00012 0.00005 0.00001 0.00006 0.00007 -0.00007 -0.00006 0.00008 0.00000 -0.00004 -0.00012 -0.00012 -0.00008 -0.00016 -0.00012 -0.00004 0.00004 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00018 -0.00015 -0.00006 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00038 -0.00042 0.00035 -0.00045 3.05654 3.07624 3.70115 3.61858 2.68245 1.97315 2.62484 2.54587 2.69574 2.62321 2.74103 2.66212 2.72421 2.74077 2.70167 2.71307 2.70740 2.70780 2.71620 2.70569 2.07466 2.70480 2.07005 2.62754 2.06546 2.07168 2.63864 2.07169 2.06809 2.63989 2.07262 2.63762 2.07103 2.64264 2.07229 2.70541 2.07037 2.07019 2.70526 2.06675 2.07089 2.10053 1.84940 1.90972 1.89950 1.83080 1.86226 2.01338 1.72832 1.98548 2.05477 2.08480 2.04633 2.15075 2.09682 2.14051 2.04569 2.11899 2.07096 2.09112 2.07844 2.07548 2.12912 2.08510 2.04626 2.15182 2.07242 2.07793 2.13283 2.11047 2.09114 2.08131 2.07464 2.08552 2.12302 2.09385 2.06856 2.12075 2.11902 2.07316 2.09088 2.10819 2.07552 2.09946 2.10113 2.08072 2.10126 2.10709 2.07609 2.10000 2.08757 2.08451 2.11110 2.10830 2.07511 2.09977 2.09970 2.09750 2.08598 2.09786 2.09814 2.08718 2.07772 2.11953 2.08585 2.15852 2.02785 2.09681 -3.09558 1.06205 -0.81343 -2.93898 1.15356 -0.97198 -1.11253 1.97594 2.89464 -0.30007 0.88094 -2.31377 -2.01675 1.19479 -0.03628 -3.10792 3.11787 -0.04340 0.00960 -3.13701 -0.11959 3.04063 3.07845 -0.04451 -3.05941 0.08198 0.02689 -3.11490 -3.09534 0.04370 0.02711 -3.11703 -3.02626 0.09086 0.04458 -3.12148 3.06136 -0.07294 -0.01142 3.13746 0.01910 -3.12517 -3.14054 -0.00162 -0.04816 3.11776 3.11206 -0.00520 -0.00105 3.14002 3.12194 -0.02017 0.00633 -3.14108 -3.13256 0.00322 -0.00978 3.13327 3.12916 -0.01098 0.01341 3.13819 -3.12542 -0.00064 0.00252 -3.13843 3.14134 0.00039 0.00906 3.13786 -3.13233 -0.00353 -0.01751 3.14106 3.11657 -0.00804 -0.02510 3.12944 3.12239 -0.00626 0.00287 3.14138 -3.13820 0.00032 -0.02134 3.13452 3.11877 -0.00855 -0.00076 -3.14146 3.14019 -0.00051 -0.00198 3.13873 -3.14051 0.00020 0.02278 -3.11360 -3.13280 0.01400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000012 0.002040 0.000496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.861034e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 2 3 4 6 8 25 7 24 7 13 10 12 14 11 12 18 16 19 15 20 26 17 27 15 28 29 17 30 31 21 32 23 33 22 34 22 35 36 24 37 38 1.6175 1.6278 1.9588 1.9151 1.4194 1.0441 1.389 1.3472 1.4265 1.3881 1.4505 1.4088 1.4416 1.4503 1.4296 1.4357 1.4327 1.4329 1.4374 1.4318 1.0979 1.4313 1.0954 1.3904 1.093 1.0963 1.3963 1.0963 1.0944 1.397 1.0968 1.3958 1.0959 1.3984 1.0966 1.4316 1.0956 1.0955 1.4316 1.0937 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 8 7 1 1 7 5 5 6 4 4 12 11 11 12 7 7 16 9 9 15 8 8 9 6 6 17 8 8 15 11 11 14 10 10 17 13 13 16 9 9 21 10 10 23 11 11 22 18 18 22 20 20 21 19 19 24 5 5 23 1 1 1 1 1 1 4 4 4 5 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 21 21 21 22 22 22 23 23 23 24 24 24 3 4 6 4 6 6 8 25 25 24 7 13 13 6 10 10 12 14 14 12 18 18 16 19 19 15 20 20 9 26 26 17 27 27 15 28 28 14 29 29 17 30 30 16 31 31 21 32 32 23 33 33 22 34 34 22 35 35 21 36 36 24 37 37 23 38 38 120.3481 105.9633 109.4325 108.834 104.8913 106.6937 115.3555 99.0278 113.7629 117.7308 119.4432 117.2483 123.2343 120.1412 122.6413 117.2082 121.4146 118.6573 119.8085 119.0863 118.9162 121.9891 119.4643 117.2417 123.2938 118.7397 119.0573 122.2029 120.9236 119.8098 119.2519 118.8643 119.4947 121.641 119.9705 118.5196 121.5086 121.4117 118.7823 119.799 120.7932 118.9176 120.2884 120.3864 119.2178 120.3918 120.7273 118.9501 120.3226 119.6091 119.4341 120.9567 120.7964 118.8947 120.3089 120.3042 120.1782 119.5174 120.1983 120.2152 119.5864 119.0454 121.4405 119.5091 123.6731 116.1884 120.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 3 3 6 6 2 2 3 3 4 4 1 1 25 25 24 24 7 7 1 1 13 13 1 1 7 7 5 5 6 6 4 4 14 14 4 4 12 12 12 12 18 18 11 11 18 18 11 11 12 12 7 7 19 19 7 7 16 16 9 9 20 20 9 9 15 15 6 6 27 27 8 8 28 28 10 10 30 30 9 9 32 32 10 10 33 33 11 11 34 34 18 18 35 35 19 19 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 7 7 24 24 7 7 7 7 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 18 18 18 18 16 16 16 16 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 15 15 15 15 17 17 17 17 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 8 25 8 25 8 25 7 13 7 13 7 13 12 14 12 14 6 10 23 38 5 10 5 10 17 27 17 27 16 19 16 19 9 26 9 26 15 28 15 28 15 20 15 20 8 26 8 26 21 32 21 32 17 30 17 30 23 33 23 33 14 29 14 29 22 34 22 34 16 31 16 31 11 29 11 29 13 31 13 31 22 35 22 35 24 37 24 37 21 36 21 36 20 36 20 36 5 38 5 -177.3643 60.8466 -46.6101 -168.3992 66.0809 -55.7081 -63.7494 113.2201 165.8442 -17.1864 50.4723 -132.5583 -115.5547 68.4301 -2.0785 -178.0937 178.6297 -2.5065 0.5762 -179.7562 -6.8515 174.2242 176.3698 -2.5545 -175.2982 4.6836 1.5464 -178.4717 -177.3402 2.5134 1.5551 -178.5914 -173.3968 5.2006 2.5732 -178.8293 175.4077 -4.1771 -0.6731 179.7421 1.09 -179.0562 -179.9429 -0.0891 -2.7669 178.6279 178.299 -0.3061 -0.0621 179.9082 178.8737 -1.156 0.3617 -179.9717 -179.4826 0.1841 -0.5654 179.5248 179.2821 -0.6277 0.773 179.8119 -179.0759 -0.037 0.141 -179.8232 179.9895 0.0253 0.5144 179.7859 -179.4671 -0.1955 -0.9965 179.9742 178.5757 -0.4536 -1.4359 179.3012 178.902 -0.3609 0.1635 179.9878 -179.8063 0.018 -1.2125 179.6035 178.6959 -0.4881 -0.0421 -179.9926 179.9216 -0.0289 -0.1121 179.8388 -179.9375 0.0133 1.2832 -178.3719 -179.5167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:22,21,17,23,20,18,16,19,13,15,14,24,12,11,10,9,8,6,7,5,4,2,3,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;;s7;s9;s8s9;s6;s8;s11s14;s10;s13s16;s9;s10;s11;s18;s20s21;s19;s5s23;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438855 0.000000 1.451990 2.493161 0.000000 1.718309 2.522814 2.581492 0.000000 3.000982 3.122056 4.375854 2.960934 0.000000 1.741490 2.629941 2.552517 2.752275 2.425570 0.000000 2.757854 3.248025 3.877892 3.241008 1.393356 1.425366 0.000000 2.815247 3.867277 3.135043 1.416259 3.962828 3.570698 4.094951 0.000000 5.239013 6.244680 5.458150 3.727122 5.683586 5.709178 5.942251 2.439217 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 S 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74089 1.22759 0.97493 1.00622 1.14821 0.40683 1.79915 1.79976 1.80004 0.20816 0.20841 0.20757 0.74005 0.74326 0.75401 0.35929 0.42820 0.30466 1.13254 0.85901 0.96039 1.02194 1.11206 1.19754 1.10090 0.36576 0.41612 0.35061 1.13250 0.85907 0.95443 1.02019 1.17669 1.10602 1.13888 0.41679 0.37317 0.38971 1.15916 0.83105 0.80094 0.87174 0.95268 1.15662 1.00219 0.20410 0.47269 0.32631 1.15971 0.83030 0.88385 0.75325 0.91460 1.02634 0.99540 0.28349 0.15211 0.04405 1.17421 0.81372 0.74658 0.55431 0.85670 0.88915 0.93140 0.20905 0.01381 -0.00759 1.17433 0.81371 0.76042 0.40889 0.82293 0.90084 0.87030 0.13660 -0.04966 0.10798 1.17439 0.81403 0.76600 0.28870 0.80847 0.87444 0.88919 -0.06449 -0.09313 -0.05081 1.17433 0.81381 0.75756 0.42051 0.90422 0.85168 0.86513 -0.10368 0.01103 -0.11110 1.17431 0.81385 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0.85819 0.16913 0.11175 0.08500 1.17437 0.81412 0.75720 0.51121 0.79950 0.90083 0.92758 0.19200 0.14878 -0.05604 1.17443 0.81412 0.77218 0.50681 0.77617 0.84686 0.95956 0.19697 0.15720 0.16811 0.47461 0.16201 0.51955 0.24512 0.50440 0.20259 0.50453 0.18551 0.51844 0.24320 0.51570 0.23698 0.51551 0.23636 0.52070 0.24065 0.51584 0.22995 0.51989 0.23762 0.51975 0.25181 0.52012 0.24960 0.51522 0.24347 0.51450 0.23860 2.4069 6.9420 -2.7099 7.8312 -133.6256 -151.1723 -129.6618 18.0399 -7.6683 10.7270 4.5276 -13.0191 8.4914 18.0399 -7.6683 10.7270 -25.6160 106.9329 -25.3176 13.2320 99.8329 -54.3545 28.4350 28.9433 -3.4606 -7.7942 -8179.2016 -2383.7047 -1444.4557 74.1337 569.3931 172.7737 -89.7236 439.4116 -68.9376 -1648.8658 -1598.7317 -610.1792 67.4931 127.8038 46.0822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:22,21,17,23,20,18,16,19,13,15,14,24,12,11,10,9,8,6,7,5,4,2,3,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;;s7;s9;s8s9;s6;s8;s11s14;s10;s13s16;s9;s10;s11;s18;s20s21;s19;s5s23;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617472 0.000000 1.627834 2.815438 0.000000 1.958787 2.862823 2.923254 0.000000 3.105257 3.381000 4.606564 3.067322 0.000000 1.915065 2.888735 2.814175 3.107962 2.440105 0.000000 2.896238 3.484824 4.125154 3.493192 1.388987 1.426519 0.000000 2.869269 4.137327 3.296217 1.419384 3.784638 3.579963 3.999431 0.000000 5.132929 6.474295 5.412300 3.773082 5.085129 5.165849 5.238814 2.469508 0.000000 4.232494 4.789614 5.261915 4.884264 2.491332 2.455840 1.450522 5.196960 5.988439 0.000000 5.466544 6.909588 5.318690 4.275983 6.127251 5.728243 6.117848 2.859876 1.450333 6.914403 0.000000 3.920411 5.145657 4.507694 2.466514 3.778893 4.064540 4.081141 1.408755 1.429646 5.036792 2.482597 0.000000 2.833464 3.856700 3.017109 4.227016 3.727783 1.388106 2.476348 4.438783 5.771267 2.853942 6.121958 4.913986 0.000000 3.433213 4.790905 3.148089 2.460787 5.095965 4.353562 5.095184 1.441608 2.860715 6.239730 2.466276 2.466156 4.889473 0.000000 4.717958 6.147860 4.283474 3.731988 6.094004 5.344645 6.020340 2.452369 2.484809 6.990549 1.437378 2.836579 5.694337 1.390411 0.000000 4.718936 5.429265 5.364170 5.677576 3.778160 2.807767 2.490190 5.837439 6.538038 1.432696 7.258853 5.765183 2.453629 6.634943 7.271849 0.000000 4.178663 5.060187 4.438241 5.412727 4.249359 2.427725 2.861718 5.518323 6.432455 2.459781 6.892160 5.706343 1.431346 6.050286 6.688011 1.396301 0.000000 6.329947 7.612123 6.733564 4.969246 5.688097 6.085648 5.892809 3.791780 1.435712 6.395431 2.485641 2.505969 6.668548 4.296067 3.791638 6.975936 7.089468 0.000000 5.352299 5.714816 6.545354 5.699826 2.858020 3.751568 2.461707 6.030214 6.551776 1.432896 7.666718 5.632066 4.285869 7.222636 7.928336 2.521829 3.788813 6.703684 0.000000 6.851115 8.323588 6.581816 5.707136 7.429239 6.999420 7.364582 4.291420 2.484064 8.016881 1.431783 3.784687 7.252694 3.782434 2.511884 8.253271 7.888587 2.839943 8.715462 0.000000 7.523630 8.880353 7.733897 6.211878 7.047578 7.265261 7.153896 4.931636 2.462183 7.553901 2.851601 3.778062 7.690572 5.133837 4.288627 7.985479 8.037211 1.396963 7.867063 2.453414 0.000000 7.751739 9.197832 7.669238 6.524836 7.823037 7.670351 7.812517 5.135049 2.852942 8.298458 2.460862 4.282228 7.954233 4.927094 3.786070 8.579024 8.405797 2.453453 8.806194 1.398425 1.431645 0.000000 5.440179 5.613889 6.838029 5.429034 2.450106 4.213565 2.787556 5.880801 6.436930 2.444932 7.681710 5.415484 5.090634 7.217122 7.985735 3.778236 4.903713 6.538894 1.395774 8.783112 7.789607 8.833478 0.000000 4.443855 4.544831 5.953212 4.204071 1.347213 3.653760 2.342164 4.819648 5.705273 2.798898 6.921766 4.508440 4.817995 6.206803 7.097684 4.229323 5.043000 6.014033 2.436752 8.136956 7.362059 8.328314 1.431563 0.000000 2.359853 2.917394 3.682696 1.044131 2.249913 3.072504 3.020607 2.073459 4.008059 4.395785 4.809314 2.586482 4.369256 3.367224 4.520571 5.402015 5.391531 4.985342 5.006539 6.216131 6.324672 6.853165 4.558138 3.257004 0.000000 4.114797 5.130047 5.029610 2.708501 3.111474 4.007404 3.645141 2.174315 2.187042 4.523575 3.476550 1.097873 5.011074 3.462642 3.934372 5.457914 5.656607 2.739059 4.885545 4.666998 4.129536 4.925414 4.497833 3.598974 2.379125 0.000000 2.904433 3.994511 2.487679 4.439362 4.589231 2.150361 3.456490 4.587799 6.040626 3.949193 6.137846 5.275977 1.095419 4.720820 5.501570 3.453046 2.212181 7.071633 5.380739 7.231031 8.007406 8.080496 6.150789 5.773074 4.810495 5.572714 0.000000 3.224351 4.446769 2.604616 2.660693 5.482774 4.494065 5.433423 2.185762 3.953238 6.652325 3.465127 3.443835 4.959444 1.093008 2.171729 6.981445 6.251462 5.388718 7.731195 4.680057 6.205682 5.909960 7.755701 6.692705 3.690795 4.348993 4.603441 0.000000 5.407598 6.819474 4.679917 4.614087 7.090948 6.125117 6.936192 3.448445 3.474690 7.888432 2.187535 3.932847 6.317165 2.156408 1.096283 8.045722 7.327762 4.669031 8.897734 2.739736 4.926428 4.131915 9.020895 8.142511 5.484359 5.030620 5.957386 2.506540 0.000000 5.814332 6.477715 6.419518 6.734784 4.668384 3.903998 3.478816 6.835465 7.309202 2.184827 8.054782 6.643206 3.450242 7.627383 8.171819 1.096296 2.166935 7.591689 2.759668 8.947120 8.516180 9.157104 4.144884 4.891202 6.417643 6.285106 4.366184 8.014690 8.931972 0.000000 5.016707 5.917108 4.991629 6.328280 5.343245 3.414522 3.955988 6.337894 7.133498 3.453976 7.449125 6.546334 2.185335 6.694631 7.217344 2.166447 1.094385 7.771987 4.683746 8.330395 8.596758 8.858107 5.888812 6.117501 6.398536 6.587704 2.540303 6.845607 7.740270 2.502890 0.000000 6.459322 7.607101 7.101459 5.094580 5.276868 6.060861 5.613098 4.138301 2.188290 6.016678 3.476657 2.735766 6.756571 4.936226 4.669361 6.743943 7.068735 1.096779 6.106054 3.936720 2.168297 3.451060 5.813413 5.373888 4.881926 2.509850 7.310890 6.008238 5.624145 7.301442 7.827175 0.000000 6.346757 6.721437 7.448150 6.756435 3.953916 4.640064 3.461429 7.006839 7.327798 2.190368 8.434443 6.531894 4.942547 8.153839 8.772926 2.768635 4.156902 7.346250 1.095943 9.386633 8.411248 9.379879 2.173244 3.442097 6.086936 5.794210 6.027142 8.686502 9.720269 2.553347 4.873235 6.716499 0.000000 7.341629 8.829742 6.844784 6.318105 8.265885 7.610936 8.129523 4.927896 3.474383 8.810114 2.184010 4.662748 7.750138 4.124678 2.739673 8.941907 8.436871 3.936547 9.605291 1.096606 3.451014 2.169322 9.733419 9.062169 6.947588 5.621891 7.582254 4.842917 2.509586 9.645807 8.786413 5.033322 10.277222 0.000000 8.445641 9.763002 8.737317 7.129440 7.670761 8.057760 7.807703 5.909787 3.456470 8.070163 3.947112 4.668254 8.480689 6.205517 5.384208 8.515704 8.696508 2.165773 8.223576 3.439350 1.095594 2.189862 8.116377 7.820333 7.138054 4.836774 8.871829 7.284009 6.004185 8.942360 9.242843 2.501438 8.668908 4.348250 0.000000 8.799625 10.265287 8.636120 7.603694 8.892046 8.691103 8.845867 6.205889 3.948368 9.264528 3.454670 5.377703 8.896669 5.903594 4.675941 9.474253 9.287360 3.439293 9.751795 2.167402 2.190532 1.095496 9.814226 9.367773 7.947687 6.003065 8.986783 6.838285 4.839065 9.991724 9.665679 4.348131 10.265659 2.503148 2.512316 0.000000 6.475283 6.558273 7.905320 6.335432 3.417677 5.306052 3.879813 6.770648 7.142390 3.449484 8.459864 6.191031 6.169252 8.142728 8.865842 4.690372 5.900541 7.075446 2.176427 9.501990 8.283772 9.429526 1.093679 2.188124 5.406988 5.194733 7.236158 8.722629 9.922728 4.884173 6.841911 6.232604 2.530015 10.494726 8.489233 10.376663 0.000000 4.958938 4.892323 6.522602 4.397254 2.078226 4.515921 3.321587 5.077754 5.936904 3.894561 7.202907 4.732429 5.769321 6.506649 7.408844 5.324307 6.102049 6.190077 3.430990 8.417225 7.551856 8.570002 2.196731 1.095868 3.364598 3.755535 6.663848 6.997799 8.471789 5.976306 7.184435 5.482734 4.353779 9.365894 7.972524 9.610350 2.520521 0.000000 0.3196577 0.1579399 0.1321337 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= 261 261 262 263 263 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 13439 LenP2D= 41962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.37D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 269 270 270 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1388.21825098726 -1388.40172587740 -0.183474890147 -1388.52544156046 -0.123715683053 -1387.87446110661 0.650980453848 -1388.78366029213 -0.909199185518 -1388.82247394593 -0.038813653803 -1388.83247069472 -0.009996748792 -1388.83333830170 -0.000867606983 -1388.83355109271 -0.000212791002 -1388.83357554367 -0.000024450967 -1388.83358371183 -0.000008168154 -1388.83358900670 -0.000005294871 -1388.83358622190 0.000002784796 -1388.83359189267 -0.000005670766 -1388.83359208480 -0.000000192134 -1388.83359209198 -0.000000007175 -1388.83359209235 -0.000000000373 -1388.83359209239 -0.000000000037 -1388.83359209238 0.000000000009 -1388.83359209 19 1.384916073360e+03 -7.428801786063e+03 2.566756748546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. 9.46942098e-01 2.73119274e+00 -1.06616871e+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 38 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043446151 0.116020335 -0.000758681 0.128028356 -0.059583096 0.129300780 -0.077033819 -0.118219486 -0.105087387 -0.034188954 0.019792382 0.029430078 -0.005132260 -0.011889978 -0.001823765 0.022753107 0.044767879 -0.025518885 -0.000791673 0.001747595 0.019043644 0.010642617 -0.008850329 -0.006359784 0.004766497 0.006917515 0.012559021 0.002439336 0.003385232 -0.008040142 -0.007100523 -0.007825917 -0.013189546 -0.005949906 0.003511512 0.000040397 -0.003512242 -0.012945294 -0.019732244 0.013505441 -0.010260172 -0.002053961 -0.016002305 0.007124144 -0.003167572 0.007409721 0.013791036 0.003968960 -0.005512138 -0.010945601 -0.006395076 0.014967372 -0.005168564 0.003277275 0.001503348 -0.001781670 -0.016261714 0.007984921 -0.010895353 -0.007399004 -0.015340800 0.006452355 -0.002095118 -0.010411150 0.010761553 0.005924875 -0.000986437 0.002640107 0.018149910 0.003766785 0.008620103 0.004174741 0.007857879 -0.006038723 -0.011919969 0.004540145 0.003541689 0.005403275 0.000687863 0.002147611 0.004087942 -0.001683553 0.003643427 0.002847883 -0.001224257 -0.002181833 -0.002808242 0.001408396 0.001849016 -0.002305062 0.000342575 -0.000226568 -0.002534653 0.002097402 0.003186316 0.004795356 0.001397110 0.002186781 -0.001937215 -0.002231021 -0.002438470 -0.004014956 -0.001745824 0.003465996 0.002876266 -0.005187167 0.000783872 -0.002171318 0.001506080 0.003477491 0.001534445 -0.000124773 -0.000562891 -0.001840556 0.129300780 0.028698222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1388.90947078160 -1388.90947981965 -0.000009038051 -1388.90947735007 0.000002469586 -1388.90948004661 -0.000002696539 -1388.90948016537 -0.000000118761 -1388.90948017554 -0.000000010173 -1388.90948017865 -0.000000003109 -1388.90948017883 -0.000000000183 -1388.90948017894 -0.000000000108 -1388.90948017892 0.000000000021 -1388.90948018 10 1.382968227792e+03 -7.374617218990e+03 2.541244309928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.289291 -18.761708 -18.760619 -14.037966 -14.027976 -9.986172 -9.973518 -9.967526 -9.962120 -9.957651 -9.951107 -9.948874 -9.948849 -9.948126 -9.946594 -9.923345 -9.920603 -9.914341 -9.912078 -9.911604 -9.911361 -9.910319 -9.909478 -9.906505 -7.880370 -5.900263 -5.898308 -5.897705 -0.968288 -0.904053 -0.875451 -0.843305 -0.813710 -0.793090 -0.771942 -0.739919 -0.721720 -0.716578 -0.704962 -0.670433 -0.654308 -0.630937 -0.616532 -0.608971 -0.572603 -0.565287 -0.548106 -0.544053 -0.514654 -0.496023 -0.491505 -0.473186 -0.467060 -0.460908 -0.446462 -0.438817 -0.427468 -0.421021 -0.410046 -0.406328 -0.401179 -0.398838 -0.391809 -0.388641 -0.384775 -0.376309 -0.366362 -0.363764 -0.354771 -0.346770 -0.341151 -0.333697 -0.315741 -0.310714 -0.307681 -0.296312 -0.267825 -0.265745 -0.261889 -0.253462 -0.250022 -0.243023 -0.239546 -0.233652 -0.228668 -0.209245 -0.190328 -0.123299 -0.106484 -0.084925 -0.070325 -0.065881 -0.038225 -0.022689 -0.013446 -0.005833 0.003377 0.030948 0.051798 0.073379 0.084473 0.089396 0.095446 0.098561 0.101894 0.106702 0.113436 0.118609 0.121272 0.126147 0.128306 0.134210 0.141941 0.157967 0.159238 0.179987 0.185283 0.187893 0.191923 0.198716 0.206798 0.211406 0.217196 0.219080 0.229067 0.234118 0.240660 0.244472 0.250916 0.255290 0.264216 0.269435 0.272740 0.281578 0.290365 0.295985 0.298361 0.305538 0.315512 0.319714 0.326997 0.329780 0.330247 0.339137 0.343131 0.344751 0.347393 0.349974 0.353914 0.359055 0.366011 0.367033 0.371820 0.374464 0.375209 0.381725 0.385164 0.391654 0.395739 0.396839 0.404443 0.407588 0.412481 0.415128 0.419527 0.423377 0.429252 0.431039 0.441629 0.449687 0.457599 0.466397 0.481968 0.487902 0.488749 0.507366 0.512049 0.525589 0.539411 0.552137 0.560077 0.562567 0.574282 0.576743 0.587683 0.592845 0.594271 0.607440 0.623471 0.627855 0.629707 0.650096 0.652730 0.665686 0.686084 0.696502 0.700999 0.709853 0.719616 0.727791 0.735212 0.757284 0.767803 0.778563 0.786190 0.791022 0.811123 0.820088 0.835930 0.869565 0.890328 0.897029 0.905431 0.918082 0.927082 0.930618 0.945427 0.952410 0.963507 0.967442 0.988394 0.990844 0.997616 1.017142 1.049956 1.058240 1.079308 1.102378 1.123272 1.131014 1.134565 1.156279 1.164954 1.190256 1.209365 1.222610 1.229948 1.246201 1.289361 1.345530 1.365302 1.388151 1.415600 1.436979 1.451628 1.490578 1.505562 1.601171 5.095768 5.114143 5.155601 7.434485 22.238207 22.261689 22.426025 22.469364 22.509933 22.543886 22.561593 22.565215 22.570112 22.585248 22.631168 22.668764 22.676830 22.688192 22.693127 22.738455 22.751077 22.758321 22.786584 31.516752 31.528984 41.438170 41.454786 191.676757 121.098052 29.118631 29.118714 22.045482 22.046104 15.953028 15.955260 15.952008 15.953419 15.954471 15.955971 15.954920 15.954465 15.954351 15.955616 15.953733 15.953719 15.953191 15.955440 15.954887 15.955914 15.954720 15.954209 15.954274 18.407278 17.469196 17.475536 17.477194 2.584837 1.829453 2.861439 1.868426 1.593796 1.533628 1.658709 1.581656 1.703634 1.765955 1.605883 1.725589 1.820296 2.097246 1.715755 1.612430 1.516656 1.713697 1.625492 1.404552 1.471496 1.456202 1.330855 1.459032 1.271733 1.307289 1.441509 1.413342 1.691075 1.784428 1.376627 1.282095 1.369369 1.385662 1.349758 1.408680 2.289355 1.243629 1.457114 1.476409 0.993895 1.535532 1.126286 1.357011 1.311544 1.323672 1.280212 1.407929 1.209914 1.241740 1.845818 1.452332 1.436755 2.106557 2.006106 2.195563 2.288208 1.355085 1.535386 1.554501 2.759330 1.494410 1.665426 1.735765 1.949077 2.271354 1.785427 2.673729 1.862732 2.638031 1.742208 1.248575 1.283995 1.228197 1.876190 1.336165 1.320460 1.273086 1.386148 1.237668 1.266014 1.578361 1.141159 1.214035 1.460414 1.394336 1.687075 1.434154 1.454867 1.556601 1.156593 1.414001 1.230159 1.198793 1.158320 1.172834 1.368315 1.506391 1.247886 1.348672 1.612831 1.528913 1.255518 1.437151 1.386455 1.432817 1.415881 1.679574 1.925083 1.406980 1.609232 2.134384 1.793070 1.990587 1.690478 1.665506 1.752647 1.871944 1.490275 1.848480 1.609781 1.564532 1.852138 1.957390 1.852818 1.832639 1.710900 1.954835 1.714868 1.638030 1.714505 1.704450 1.677710 2.113852 1.770054 2.115750 2.221587 1.851795 1.976635 2.133449 2.280785 2.052671 1.947529 2.083056 2.289236 2.000613 2.129421 2.333784 1.909868 2.042072 2.087659 2.434252 2.235949 2.578041 2.059956 2.438605 2.826132 2.256239 2.302027 2.459166 2.369130 2.585631 2.723593 2.609911 2.626642 2.621493 2.825228 2.596055 2.514402 2.325717 2.226173 2.371475 2.220907 2.375358 2.289679 2.197244 2.312443 2.629887 2.398869 2.576448 2.617976 2.757760 2.818938 2.668200 2.811391 2.918209 2.853583 2.902015 2.801599 2.925337 2.917370 2.847030 2.857988 2.890102 2.984660 3.028045 3.034953 3.119175 2.783982 2.896420 2.852377 2.749134 2.719838 2.889076 2.713258 3.110679 2.776111 3.028494 2.765613 2.744857 2.740109 3.115658 3.597908 3.155745 3.278676 3.189198 3.369039 3.867859 4.159402 4.481618 13.891528 13.833806 13.852850 29.747894 57.410465 57.410802 57.407407 57.407258 57.405738 57.400681 57.412367 57.400246 57.405363 57.399477 57.402246 57.402806 57.401728 57.403902 57.390135 57.398941 57.383850 57.388796 57.377260 80.068327 80.069524 105.854410 105.852649 495.439414 1.382968227792D+03 PT9037.100S 2018-04-11T14:25:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.142747 -0.516860 -0.567449 -0.777477 -0.043098 -0.181341 0.053667 0.593187 0.416527 0.458481 0.372999 -0.666084 -0.252988 -0.403642 -0.430685 -0.403698 -0.226171 -0.424960 -0.309539 -0.412601 -0.243786 -0.253036 -0.169554 -0.372401 0.363379 0.235322 0.293013 0.309966 0.238365 0.247317 0.248130 0.238650 0.254206 0.242490 0.228445 0.230271 0.241309 0.246901 0.00000 -9.98617 -9.97352 -9.96753 -9.96212 -9.95765 -9.95111 -9.94887 -9.94885 -9.94813 -9.94659 -9.92334 -9.92060 -9.91434 -9.91208 -9.91160 -9.91136 -9.91032 -9.90948 -9.90650 -7.88037 -5.90026 -5.89831 -5.89771 -0.96829 -0.90405 -0.87545 -0.84331 -0.81371 -0.79309 -0.77194 -0.73992 -0.72172 -0.71658 -0.70496 -0.67043 -0.65431 -0.63094 -0.61653 -0.60897 -0.57260 -0.56529 -0.54811 -0.54405 -0.51465 -0.49602 -0.49150 -0.47319 -0.46706 -0.46091 -0.44646 -0.43882 -0.42747 -0.42102 -0.41005 -0.40633 -0.40118 -0.39884 -0.39181 -0.38864 -0.38477 -0.37631 -0.36636 -0.36376 -0.35477 -0.34677 -0.34115 -0.33370 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74108 1.22729 0.97892 1.00408 1.14197 0.63189 1.79658 1.79677 1.79636 0.20900 0.20950 0.20920 0.69525 0.69267 0.69141 0.38471 0.44832 0.40685 1.13289 0.85886 0.98266 1.01919 0.95292 1.18446 1.11690 0.35702 0.46688 0.43563 1.13285 0.85890 0.97952 1.01432 1.12269 1.11698 1.02517 0.44395 0.44121 0.39857 1.15979 0.83033 0.86317 0.92649 0.89685 1.12884 0.88884 0.15044 0.38504 0.29986 1.15973 0.83029 0.88181 0.77545 0.89225 1.06464 0.97128 0.30343 0.20569 0.00116 1.17445 0.81372 0.74525 0.63115 0.82184 0.82377 0.91564 0.23595 -0.01756 0.04055 1.17435 0.81374 0.76061 0.41329 0.80895 0.90660 0.87133 0.16116 -0.07422 0.08528 1.17439 0.81404 0.76290 0.35849 0.82277 0.92238 0.82678 -0.02258 -0.16179 0.14374 1.17436 0.81383 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0.78662 0.02248 0.15072 0.19252 1.17441 0.81416 0.75466 0.53194 0.91146 0.90497 0.78716 0.15444 0.00442 0.20263 1.17439 0.81415 0.75675 0.51772 0.78333 0.90471 0.92661 0.21239 0.11416 -0.03558 1.17444 0.81412 0.77252 0.50466 0.76057 0.85483 0.96039 0.20361 0.14624 0.16255 0.48090 0.19621 0.51358 0.24864 0.50382 0.19546 0.50892 0.21200 0.51502 0.24534 0.51324 0.24202 0.51319 0.23907 0.51629 0.24720 0.51327 0.23295 0.51558 0.24299 0.51607 0.25599 0.51589 0.25527 0.51223 0.24728 0.51493 0.23121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.938155 -0.507412 -0.534161 -0.529660 -0.085739 -0.184762 0.078916 0.358876 0.411338 0.449525 0.377596 -0.573533 -0.245236 -0.326308 -0.418720 -0.396142 -0.228661 -0.419618 -0.305880 -0.408684 -0.242483 -0.240261 -0.168640 -0.353929 0.322890 0.237775 0.300715 0.279081 0.239639 0.244742 0.247739 0.236510 0.253781 0.241424 0.227946 0.228842 0.240485 0.253855 0.00000 1.19396222e-01 3.59176433e+00 -8.75602849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3035 9.1294 -2.2256 9.4016 -134.6358 -150.7221 -136.1775 23.0185 -3.1568 6.9827 5.8760 -10.2103 4.3343 23.0185 -3.1568 6.9827 -88.5843 164.5141 -22.4012 -23.3521 96.4373 -42.0894 46.3991 45.5671 4.3861 0.7053 -6953.6748 -3036.6151 -1313.5303 157.4041 462.4278 235.4815 -37.6969 277.0614 -34.0990 -1536.2531 -1452.8037 -742.9276 44.4246 76.3724 76.0587 0 -1388.9094802 3.825E-9 2.52E-5 4.3686802,-7.5911261,3.2224459,17.1137271,-2.3470148,5.1914322 C01 [X(C19H14N2O2S1)] 0.1193962 3.5917643 -0.8756028 @ 0.000050545 0.000109885 0.000001994 -0.000005310 0.000021798 -0.000028175 -0.000040214 -0.000042402 -0.000058403 0.000030588 -0.000032702 0.000004387 0.000023261 -0.000030403 0.000014764 -0.000022394 -0.000064713 0.000098959 0.000005716 0.000025364 -0.000039772 -0.000045351 0.000012533 -0.000056905 0.000004819 0.000027170 0.000021321 -0.000011135 -0.000039690 -0.000001328 -0.000000841 -0.000042518 -0.000014863 0.000032624 -0.000006250 0.000020513 0.000022673 0.000033311 -0.000044130 0.000023841 -0.000021314 0.000008408 -0.000028318 0.000034841 -0.000000964 0.000007628 0.000030379 0.000000622 -0.000021301 -0.000013488 0.000002229 0.000014041 -0.000024853 0.000006284 -0.000005159 0.000017191 0.000009800 0.000003255 -0.000001160 0.000010513 -0.000015721 -0.000006151 0.000006243 0.000006153 0.000007955 0.000016321 0.000017797 -0.000015739 0.000000578 -0.000046080 0.000038864 -0.000009428 0.000011174 -0.000002791 -0.000013894 -0.000008518 -0.000008449 0.000002646 -0.000010384 0.000004322 -0.000006524 -0.000002966 0.000006347 0.000000996 0.000002900 -0.000001513 -0.000004358 -0.000006304 0.000005509 0.000003646 -0.000006095 0.000011352 -0.000003653 -0.000002830 -0.000002842 0.000009958 -0.000004101 0.000002302 0.000004168 -0.000002817 0.000002996 0.000007046 0.000003895 -0.000005479 0.000017063 -0.000000736 -0.000005559 0.000014298 0.000005198 -0.000005254 -0.000000436 0.000020468 -0.000018847 0.000000076 320.2804999999998 AuxInfo=1/0/N:22,21,17,23,20,18,16,19,13,15,14,24,12,11,10,9,8,6,7,5,4,2,3,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;;s7;s9;s8s9;s6;s8;s11s14;s10;s13s16;s9;s10;s11;s18;s20s21;s19;s5s23;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000291187 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:22,21,17,23,20,18,16,19,13,15,14,24,12,11,10,9,8,6,7,5,4,2,3,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;;s7;s9;s8s9;s6;s8;s11s14;s10;s13s16;s9;s10;s11;s18;s20s21;s19;s5s23;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22550.inp" -scrdir="/scratch/" chk=000291187-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 000291187 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000049 0.073129 0.028118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.4952006676 276 644 276 87 87 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:22,21,17,23,20,18,16,19,13,15,14,24,12,11,10,9,8,6,7,5,4,2,3,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;;s7;s9;s8s9;s6;s8;s11s14;s10;s13s16;s9;s10;s11;s18;s20s21;s19;s5s23;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617473 0.000000 1.627834 2.815438 0.000000 1.958788 2.862824 2.923254 0.000000 3.105257 3.381001 4.606563 3.067322 0.000000 1.915065 2.888735 2.814175 3.107961 2.440104 0.000000 2.896238 3.484824 4.125154 3.493191 1.388986 1.426519 0.000000 2.869269 4.137327 3.296216 1.419383 3.784637 3.579963 3.999431 0.000000 5.132929 6.474296 5.412300 3.773082 5.085129 5.165849 5.238815 2.469509 0.000000 4.232494 4.789614 5.261915 4.884264 2.491331 2.455840 1.450522 5.196960 5.988439 0.000000 5.466545 6.909589 5.318690 4.275983 6.127251 5.728243 6.117848 2.859877 1.450334 6.914403 0.000000 3.920411 5.145657 4.507694 2.466514 3.778893 4.064540 4.081141 1.408755 1.429647 5.036792 2.482597 0.000000 2.833464 3.856701 3.017110 4.227017 3.727782 1.388106 2.476348 4.438783 5.771268 2.853941 6.121958 4.913986 0.000000 3.433213 4.790906 3.148089 2.460787 5.095965 4.353562 5.095185 1.441608 2.860715 6.239730 2.466276 2.466156 4.889474 0.000000 4.717957 6.147860 4.283474 3.731987 6.094004 5.344645 6.020340 2.452369 2.484809 6.990549 1.437378 2.836580 5.694337 1.390410 0.000000 4.718936 5.429265 5.364170 5.677576 3.778159 2.807768 2.490190 5.837438 6.538038 1.432696 7.258853 5.765183 2.453629 6.634943 7.271849 0.000000 4.178663 5.060187 4.438241 5.412727 4.249358 2.427725 2.861719 5.518323 6.432455 2.459782 6.892160 5.706344 1.431345 6.050287 6.688011 1.396302 0.000000 6.329947 7.612123 6.733564 4.969246 5.688097 6.085647 5.892809 3.791781 1.435712 6.395431 2.485641 2.505968 6.668548 4.296067 3.791638 6.975936 7.089467 0.000000 5.352299 5.714816 6.545354 5.699826 2.858019 3.751568 2.461707 6.030214 6.551776 1.432896 7.666718 5.632066 4.285869 7.222636 7.928335 2.521829 3.788814 6.703684 0.000000 6.851115 8.323588 6.581816 5.707135 7.429238 6.999420 7.364582 4.291420 2.484063 8.016880 1.431782 3.784687 7.252694 3.782433 2.511884 8.253271 7.888586 2.839942 8.715461 0.000000 7.523630 8.880353 7.733897 6.211878 7.047578 7.265261 7.153897 4.931637 2.462183 7.553901 2.851602 3.778062 7.690572 5.133837 4.288627 7.985479 8.037212 1.396963 7.867063 2.453414 0.000000 7.751739 9.197832 7.669238 6.524835 7.823036 7.670351 7.812517 5.135049 2.852941 8.298458 2.460862 4.282228 7.954234 4.927094 3.786070 8.579023 8.405797 2.453452 8.806193 1.398425 1.431644 0.000000 5.440179 5.613889 6.838030 5.429034 2.450105 4.213565 2.787556 5.880800 6.436930 2.444933 7.681710 5.415484 5.090634 7.217122 7.985734 3.778236 4.903713 6.538893 1.395774 8.783111 7.789607 8.833478 0.000000 4.443856 4.544832 5.953213 4.204072 1.347214 3.653761 2.342164 4.819648 5.705274 2.798897 6.921767 4.508440 4.817995 6.206803 7.097685 4.229323 5.043000 6.014033 2.436751 8.136956 7.362059 8.328314 1.431562 0.000000 2.359854 2.917393 3.682696 1.044132 2.249913 3.072504 3.020607 2.073459 4.008060 4.395785 4.809314 2.586482 4.369257 3.367224 4.520571 5.402015 5.391531 4.985342 5.006539 6.216131 6.324673 6.853165 4.558138 3.257005 0.000000 4.114797 5.130047 5.029610 2.708501 3.111473 4.007404 3.645141 2.174315 2.187042 4.523575 3.476551 1.097872 5.011074 3.462642 3.934372 5.457914 5.656607 2.739059 4.885544 4.666998 4.129536 4.925414 4.497833 3.598975 2.379126 0.000000 2.904433 3.994512 2.487680 4.439362 4.589230 2.150361 3.456490 4.587799 6.040626 3.949193 6.137846 5.275977 1.095419 4.720820 5.501571 3.453046 2.212181 7.071632 5.380739 7.231031 8.007406 8.080496 6.150789 5.773074 4.810495 5.572714 0.000000 3.224352 4.446770 2.604616 2.660694 5.482774 4.494065 5.433424 2.185762 3.953238 6.652325 3.465126 3.443836 4.959445 1.093007 2.171729 6.981445 6.251462 5.388718 7.731195 4.680056 6.205682 5.909960 7.755701 6.692706 3.690795 4.348993 4.603442 0.000000 5.407597 6.819474 4.679916 4.614086 7.090947 6.125116 6.936192 3.448445 3.474690 7.888432 2.187535 3.932847 6.317166 2.156407 1.096284 8.045722 7.327761 4.669031 8.897734 2.739736 4.926428 4.131916 9.020894 8.142511 5.484359 5.030620 5.957386 2.506539 0.000000 5.814332 6.477716 6.419519 6.734784 4.668384 3.903999 3.478817 6.835465 7.309202 2.184828 8.054783 6.643206 3.450242 7.627384 8.171819 1.096297 2.166936 7.591689 2.759669 8.947120 8.516180 9.157105 4.144885 4.891202 6.417644 6.285107 4.366184 8.014691 8.931972 0.000000 5.016707 5.917108 4.991629 6.328279 5.343244 3.414522 3.955988 6.337894 7.133497 3.453976 7.449125 6.546334 2.185335 6.694632 7.217345 2.166447 1.094385 7.771987 4.683746 8.330394 8.596758 8.858107 5.888812 6.117501 6.398536 6.587704 2.540303 6.845607 7.740270 2.502890 0.000000 6.459322 7.607100 7.101459 5.094580 5.276867 6.060861 5.613098 4.138301 2.188290 6.016678 3.476657 2.735765 6.756572 4.936226 4.669360 6.743942 7.068736 1.096780 6.106054 3.936719 2.168297 3.451060 5.813413 5.373888 4.881926 2.509850 7.310889 6.008237 5.624145 7.301443 7.827175 0.000000 6.346758 6.721438 7.448151 6.756435 3.953917 4.640065 3.461430 7.006839 7.327798 2.190369 8.434444 6.531895 4.942547 8.153840 8.772926 2.768635 4.156902 7.346251 1.095943 9.386633 8.411248 9.379879 2.173244 3.442097 6.086936 5.794211 6.027142 8.686502 9.720269 2.553347 4.873234 6.716500 0.000000 7.341629 8.829743 6.844785 6.318105 8.265885 7.610937 8.129523 4.927897 3.474383 8.810114 2.184010 4.662748 7.750139 4.124678 2.739674 8.941907 8.436871 3.936547 9.605291 1.096607 3.451014 2.169322 9.733419 9.062170 6.947589 5.621892 7.582254 4.842917 2.509587 9.645808 8.786413 5.033322 10.277223 0.000000 8.445641 9.763002 8.737317 7.129440 7.670761 8.057760 7.807704 5.909787 3.456470 8.070163 3.947113 4.668254 8.480690 6.205517 5.384208 8.515704 8.696509 2.165774 8.223577 3.439350 1.095595 2.189862 8.116377 7.820334 7.138055 4.836774 8.871829 7.284009 6.004185 8.942360 9.242844 2.501438 8.668909 4.348250 0.000000 8.799626 10.265288 8.636121 7.603693 8.892046 8.691103 8.845868 6.205890 3.948369 9.264528 3.454670 5.377704 8.896670 5.903595 4.675942 9.474253 9.287361 3.439294 9.751795 2.167403 2.190532 1.095497 9.814227 9.367774 7.947688 6.003066 8.986783 6.838285 4.839066 9.991725 9.665680 4.348132 10.265660 2.503148 2.512316 0.000000 6.475283 6.558274 7.905320 6.335432 3.417677 5.306052 3.879813 6.770647 7.142390 3.449485 8.459864 6.191030 6.169252 8.142728 8.865842 4.690372 5.900542 7.075446 2.176427 9.501990 8.283772 9.429526 1.093679 2.188123 5.406988 5.194733 7.236158 8.722629 9.922727 4.884174 6.841910 6.232604 2.530015 10.494726 8.489233 10.376664 0.000000 4.958938 4.892323 6.522602 4.397255 2.078226 4.515921 3.321587 5.077754 5.936904 3.894561 7.202908 4.732429 5.769321 6.506650 7.408844 5.324307 6.102049 6.190077 3.430990 8.417225 7.551856 8.570002 2.196731 1.095869 3.364598 3.755536 6.663848 6.997799 8.471789 5.976306 7.184435 5.482734 4.353780 9.365895 7.972525 9.610351 2.520521 0.000000 C19H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:22,21,17,23,20,18,16,19,13,15,14,24,12,11,10,9,8,6,7,5,4,2,3,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;;s7;s9;s8s9;s6;s8;s11s14;s10;s13s16;s9;s10;s11;s18;s20s21;s19;s5s23;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196577 0.1579399 0.1321337 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= 15576 NPrTT= 79946 LenC2= 13439 LenP2D= 41962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.37D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1388.25278899918 -1388.40566466780 -0.152875668623 -1388.29971434912 0.105950318680 -1387.75926669775 0.540447651373 -1387.75930762768 -0.000040929936 -1375.80797361050 11.951334017186 -1387.15097658058 -11.343002970080 -1388.55743727208 -1.406460691505 -1388.78745535738 -0.230018085297 -1388.88954879195 -0.102093434574 -1388.90502012068 -0.015471328721 -1388.90806354402 -0.003043423342 -1388.90926778938 -0.001204245365 -1388.90936789855 -0.000100109165 -1388.90939228865 -0.000024390105 -1388.90939723918 -0.000004950522 -1388.90939770238 -0.000000463204 -1388.90939773966 -0.000000037282 -1388.90939774640 -0.000000006744 -1388.90939774678 -0.000000000374 -1388.90939774690 -0.000000000124 -1388.90939774704 -0.000000000138 -1388.90939775 22 1.382968641481e+03 -7.374617834694e+03 2.541244594798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 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= 770000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.10D+03 2.16D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.92D+02 3.33D+00. 114 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.50D+00 1.45D-01. 114 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.46D-03 2.77D-03. 100 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.83D-07 4.95D-05. 21 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.39D-11 3.43D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 6.27D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.807 21.138 280.778 20.415 -19.562 215.455 639.902 96.882 681.012 85.910 -71.783 535.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6524.500S 2018-04-11T14:52:32.000+02:00 -88.28929 -18.76171 -18.76062 -14.03796 -14.02796 -9.98617 -9.97352 -9.96753 -9.96213 -9.95766 -9.95108 -9.94888 -9.94886 -9.94814 -9.94660 -9.92333 -9.92059 -9.91432 -9.91207 -9.91159 -9.91135 -9.91031 -9.90947 -9.90649 -7.88037 -5.90026 -5.89831 -5.89770 -0.96829 -0.90406 -0.87545 -0.84330 -0.81371 -0.79308 -0.77195 -0.73991 -0.72172 -0.71658 -0.70496 -0.67043 -0.65430 -0.63094 -0.61653 -0.60898 -0.57260 -0.56529 -0.54810 -0.54405 -0.51466 -0.49603 -0.49151 -0.47318 -0.46705 -0.46090 -0.44646 -0.43882 -0.42747 -0.42102 -0.41004 -0.40633 -0.40118 -0.39884 -0.39181 -0.38864 -0.38477 -0.37631 -0.36636 -0.36376 -0.35476 -0.34677 -0.34116 -0.33369 -0.31574 -0.31071 -0.30767 -0.29631 -0.26782 -0.26574 -0.26189 -0.25346 -0.25002 -0.24302 -0.23955 -0.23365 -0.22867 -0.20924 -0.19032 -0.12330 -0.10648 -0.08493 -0.07032 -0.06588 -0.03821 -0.02268 -0.01343 -0.00583 0.00337 0.03095 0.05180 0.07339 0.08447 0.08939 0.09544 0.09856 0.10191 0.10672 0.11344 0.11862 0.12127 0.12617 0.12833 0.13422 0.14194 0.15799 0.15924 0.17999 0.18531 0.18790 0.19193 0.19879 0.20681 0.21143 0.21726 0.21909 0.22911 0.23409 0.24066 0.24447 0.25099 0.25530 0.26426 0.26943 0.27278 0.28160 0.29038 0.29599 0.29839 0.30552 0.31554 0.31971 0.32702 0.32981 0.33026 0.33915 0.34312 0.34476 0.34742 0.34996 0.35393 0.35906 0.36602 0.36705 0.37181 0.37445 0.37520 0.38174 0.38520 0.39164 0.39577 0.39686 0.40447 0.40759 0.41246 0.41513 0.41952 0.42339 0.42924 0.43103 0.44163 0.44969 0.45760 0.46642 0.48197 0.48790 0.48875 0.50739 0.51208 0.52562 0.53943 0.55212 0.56009 0.56257 0.57432 0.57674 0.58767 0.59282 0.59426 0.60745 0.62349 0.62785 0.62971 0.65011 0.65275 0.66568 0.68610 0.69651 0.70103 0.70984 0.71963 0.72779 0.73523 0.75732 0.76780 0.77860 0.78618 0.79102 0.81111 0.82009 0.83593 0.86956 0.89032 0.89706 0.90544 0.91809 0.92707 0.93060 0.94542 0.95243 0.96355 0.96743 0.98842 0.99086 0.99761 1.01714 1.05000 1.05826 1.07928 1.10232 1.12330 1.13102 1.13459 1.15630 1.16509 1.19024 1.20942 1.22271 1.22995 1.24619 1.28935 1.34554 1.36532 1.38815 1.41559 1.43698 1.45161 1.49060 1.50558 1.60118 5.09576 5.11414 5.15558 7.43447 22.23820 22.26170 22.42602 22.46938 22.50993 22.54388 22.56161 22.56523 22.57010 22.58526 22.63116 22.66878 22.67683 22.68821 22.69312 22.73847 22.75107 22.75833 22.78660 31.51676 31.52899 41.43817 41.45478 191.67675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.938270 -0.507440 -0.534205 -0.529730 -0.085886 -0.184894 0.079235 0.359131 0.411414 0.449572 0.377697 -0.573269 -0.245514 -0.326581 -0.418815 -0.396085 -0.228648 -0.419683 -0.305892 -0.408693 -0.242478 -0.240260 -0.168610 -0.354019 0.322876 0.237626 0.300821 0.279122 0.239658 0.244733 0.247730 0.236511 0.253778 0.241426 0.227934 0.228830 0.240485 0.253851 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 22 23 24 S O O N N C C C C C C C C C C C C C C C C C C C 0.938270 -0.507440 -0.534205 -0.206854 -0.085886 -0.184894 0.079235 0.359131 0.411414 0.449572 0.377697 -0.335643 0.055308 -0.047459 -0.179156 -0.151353 0.019082 -0.183173 -0.052113 -0.167267 -0.014544 -0.011431 0.071875 -0.100167 0.00000 -1.70404860e-01 3.51424809e+00 1.14213209e+00 3.31806787e+02 2.11377962e+01 2.80778475e+02 2.04151019e+01 -1.95624401e+01 2.15455117e+02 -7.5525 -5.0696 -4.0542 -0.0019 -0.0012 -0.0011 12.4356 22.3854 35.7346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1033 22.2935 35.7307 66.5886 83.5277 107.9688 118.9717 161.1546 175.5888 180.9210 189.1535 201.1239 207.6901 227.3167 267.6970 308.6469 344.1936 372.2281 403.4289 414.5794 420.5586 425.1722 459.2038 468.8000 474.3076 488.7376 515.6761 520.2265 534.2350 546.3750 555.1268 620.0501 629.8072 633.2827 657.2232 719.3899 757.7622 758.6909 773.2205 779.1129 782.2070 799.9255 804.7343 815.1397 825.8427 847.4003 866.0829 891.4080 899.7428 918.2646 929.5459 934.7843 951.1254 953.4356 955.4522 960.4984 978.2582 988.9101 990.0815 999.0565 1022.9326 1029.9442 1058.7700 1123.4997 1124.0559 1157.6996 1158.8110 1171.9951 1187.5967 1193.6321 1222.5017 1237.9853 1242.3437 1264.6759 1274.6856 1299.2480 1344.3501 1364.8402 1372.6693 1393.2146 1411.6225 1429.9282 1432.4547 1440.1443 1443.4589 1457.9176 1489.4981 1515.1488 1545.2665 1574.0996 1587.2923 1598.0088 1622.3316 1630.5084 3118.6322 3120.2434 3125.0355 3132.3309 3133.3554 3135.9185 3140.4773 3142.3424 3149.7143 3161.9026 3169.5689 3175.9798 3183.0764 3274.8214 6.1368 5.0402 5.1456 5.9461 6.7900 6.5481 6.5375 6.6124 10.3720 4.5074 3.7681 7.0919 6.1993 9.5703 6.4251 4.2580 5.5768 7.8142 3.4240 4.4035 5.0301 5.4787 5.8530 3.3912 3.0226 4.1169 5.7665 7.1850 6.2512 4.6265 4.2222 6.4375 6.2908 3.6337 2.7619 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