Gaussian 09 GINC-KIMIK2028 CBGUSER 000247791 EM64L-G09RevD.01 28-Jan-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 312.2584999999998 0 1 AuxInfo=1/0/N:19,18,14,13,11,12,10,22,23,20,21,17,8,9,16,15,7,6,5,2,3,4,1/E:(8,9)(10,11)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s1;s5;s6s9;s10;s13s18;s15;s15;s16s20;s16s21;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26820.inp" -scrdir="/scratch/" chk=000247791.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 000247791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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 1 1 1 1 2 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 2 3 4 15 37 6 16 36 17 8 9 10 11 13 12 17 18 24 14 25 14 26 19 27 28 20 21 22 23 29 19 30 31 22 32 23 33 34 35 1.6929 1.4391 1.4434 1.7003 0.966 1.3687 1.4117 1.0249 1.3055 1.4201 1.4405 1.4313 1.4316 1.4318 1.3791 1.479 1.3728 1.0886 1.3714 1.0895 1.423 1.0912 1.3719 1.0894 1.0897 1.4024 1.4056 1.4176 1.4141 1.0998 1.4248 1.0892 1.089 1.3897 1.0979 1.3872 1.0977 1.0866 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 16 5 8 8 9 7 7 11 7 7 12 7 7 18 8 8 14 9 9 14 8 8 19 11 11 12 1 1 20 5 5 22 6 6 9 10 10 19 13 13 18 15 15 22 15 15 23 16 16 20 16 16 21 1 1 1 1 1 1 2 5 5 5 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 3 4 15 4 15 15 37 16 36 36 17 9 10 10 11 13 13 12 17 17 18 24 24 14 25 25 14 26 26 19 27 27 12 28 28 20 21 21 22 23 23 9 29 29 19 30 30 18 31 31 22 32 32 23 33 33 20 34 34 21 35 35 105.6493 103.2824 100.7659 120.4017 111.5665 112.5352 116.1004 118.7239 122.2098 119.0527 119.1691 118.5181 118.6684 122.8105 119.7406 119.4066 120.8521 120.3517 119.2625 120.3716 120.7532 119.0894 120.154 120.4215 118.6606 120.9175 120.5766 120.6255 118.7979 120.5529 118.5772 120.8697 120.3809 121.0144 118.6047 120.1515 120.165 119.6831 117.042 122.6361 120.3214 118.2008 126.7263 115.0714 120.4611 120.8315 118.7071 120.1508 121.0108 118.838 120.7578 119.8083 119.4328 120.7266 119.7419 119.5302 119.1795 121.0332 119.7874 119.3315 119.9515 120.7167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 15 2 2 3 3 4 4 16 36 6 6 36 36 5 5 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 7 7 17 17 7 7 12 12 7 7 24 24 8 8 25 25 9 9 26 26 8 8 27 27 1 1 21 21 1 1 20 20 5 5 23 23 5 5 22 22 10 10 30 30 15 15 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 2 2 2 15 15 15 15 15 15 6 6 16 16 16 16 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 22 22 22 22 23 23 23 23 37 37 37 20 21 20 21 20 21 17 17 22 23 22 23 9 29 11 13 11 13 12 17 12 17 18 24 18 24 14 25 14 25 19 27 19 27 14 26 14 26 6 29 6 29 19 30 19 30 12 28 12 28 11 28 11 28 18 31 18 31 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 13 31 13 31 16 34 16 34 16 35 16 35 87.7724 -39.5367 -156.0066 -89.6977 90.0742 22.0429 -158.1853 160.9062 -19.3219 -178.5453 0.1018 -179.6583 0.0956 1.6511 -178.5949 -178.8065 0.7153 -0.6408 179.6568 178.7467 -0.9557 1.1982 -177.4338 -178.1623 3.2056 0.8022 -178.5319 -179.8382 0.8277 -0.2219 -179.9868 179.4761 -0.2888 0.47 -179.6628 -179.229 0.6381 -0.8938 179.0407 177.723 -2.3425 -136.7757 43.6474 44.5925 -134.9844 -0.1435 -179.9214 179.1836 -0.5943 0.5536 -179.5046 -179.6868 0.255 0.0078 -179.9353 -179.9278 0.129 0.1982 179.9858 -179.6659 0.1217 179.8146 -0.5858 0.0416 179.6413 -179.8617 0.5479 -0.0887 -179.6792 179.8625 -0.1157 0.1025 -179.8757 -179.8948 0.3143 -0.1486 -179.9396 -0.3663 179.8415 179.4162 -0.3759 -0.049 179.9295 -179.6501 0.3283 0.1415 179.9308 179.7328 -0.4778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74444 LenC2= 11093 LenP2D= 34917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00181 0.01022 0.01571 0.01598 0.01628 0.01685 0.01702 0.01725 0.01731 0.01819 0.01881 0.01892 0.01938 0.01940 0.01973 0.01999 0.02027 0.02057 0.02064 0.02091 0.02102 0.02112 0.02130 0.02133 0.02159 0.02175 0.02182 0.02255 0.02277 0.02650 0.04166 0.11076 0.12817 0.14676 0.15756 0.15910 0.15987 0.15994 0.15998 0.16000 0.16000 0.16000 0.16002 0.16002 0.16008 0.16071 0.16106 0.17010 0.17403 0.19050 0.21954 0.22008 0.22016 0.22088 0.22231 0.22609 0.23215 0.23577 0.24067 0.24633 0.24825 0.24903 0.25181 0.25354 0.26834 0.28249 0.28902 0.33816 0.33920 0.33940 0.34554 0.34685 0.34855 0.34876 0.34889 0.34915 0.34968 0.35108 0.35305 0.35832 0.37567 0.38775 0.39783 0.40156 0.40334 0.41263 0.41479 0.42107 0.42858 0.43606 0.43681 0.44288 0.44545 0.46025 0.47829 0.48284 0.48563 0.49748 0.51179 0.51845 0.54148 0.65522 0.69802 0.98752 RFO step: Lambda=-1.34960815D-07. 1 2 0.00107305 0.00000054 0.00000037 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.52508 3.06096 3.06019 3.50011 1.89285 2.59881 2.64369 1.94805 2.49804 2.74626 2.74830 2.71462 2.70612 2.71186 2.66706 2.77224 2.64064 2.06831 2.64215 2.07167 2.68247 2.06766 2.63499 2.07209 2.06936 2.65841 2.65964 2.69407 2.69294 2.08869 2.70135 2.07034 2.06952 2.65422 2.06768 2.65353 2.06814 2.07183 2.06246 1.88437 1.88477 1.68840 2.10359 1.92700 1.92843 1.87048 2.11121 2.10299 2.06898 2.05443 2.06889 2.05392 2.16037 2.09223 2.08740 2.10355 2.08197 2.11245 2.08876 2.11930 2.10099 2.06289 2.10367 2.07477 2.10474 2.12193 2.06389 2.09737 2.11350 2.06767 2.10201 2.09768 2.09940 2.08611 2.06509 2.06761 2.15047 2.07223 2.11310 2.09784 2.11621 2.10108 2.06589 2.10469 2.09141 2.08709 2.08755 2.10363 2.09201 2.06066 2.10446 2.11792 2.06888 2.10047 2.11370 2.09821 2.09786 2.08711 2.09026 2.07718 2.11574 1.16234 -1.13825 -3.13038 -1.57252 1.57526 0.38307 -2.75233 2.75424 -0.38116 -3.13735 0.00489 -3.13398 0.00110 0.00697 -3.14113 -3.13527 0.00339 -0.00218 3.14050 3.13816 -0.00234 0.00263 -3.13660 -3.13763 0.00632 0.00201 -3.13761 -3.14090 0.00266 -0.00004 -3.14151 3.14045 -0.00102 0.00110 -3.14113 -3.13940 0.00156 -0.00089 -3.13990 3.13837 -0.00063 -3.12282 0.02165 0.02115 -3.11757 -0.00038 -3.14159 3.13928 -0.00192 0.00185 -3.14130 -3.13987 0.00017 -0.00139 -3.14144 3.13757 -0.00248 0.00057 3.14133 -3.14037 0.00038 -3.12882 -0.00515 0.00626 3.12994 3.12850 0.00427 -0.00657 -3.13080 -3.13944 -0.00002 0.00861 -3.13516 3.13934 0.00129 -0.00886 3.13628 -0.00095 3.14147 3.14026 -0.00051 -0.00713 3.13663 -3.13066 0.01310 0.00768 -3.13753 3.13178 -0.01344 0.00012 -0.00003 0.00007 -0.00014 0.00001 0.00005 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00013 0.00000 -0.00102 0.00010 -0.00005 -0.00012 0.00005 0.00004 0.00009 -0.00009 -0.00006 -0.00002 -0.00003 0.00009 -0.00009 0.00007 0.00002 0.00008 0.00001 -0.00004 0.00001 0.00007 0.00001 0.00000 0.00010 0.00017 -0.00003 0.00009 0.00009 -0.00002 0.00001 0.00001 -0.00008 0.00002 -0.00012 0.00002 0.00003 0.00000 -0.00004 0.00031 -0.00010 -0.00022 0.00014 -0.00004 -0.00002 0.00009 -0.00008 -0.00001 -0.00005 0.00001 0.00004 -0.00005 -0.00004 -0.00003 0.00007 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00003 0.00001 -0.00003 -0.00002 -0.00007 0.00009 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00026 0.00010 -0.00036 0.00011 0.00001 -0.00012 0.00003 -0.00010 0.00007 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00003 0.00021 -0.00016 -0.00005 0.00019 -0.00020 0.00001 0.00004 -0.00002 -0.00003 0.00003 -0.00006 0.00003 0.00088 0.00097 0.00097 0.00106 0.00077 0.00101 0.00072 0.00078 0.00049 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0.00017 0.00005 -0.00012 -0.00001 -0.00003 0.00009 0.00009 -0.00011 0.00010 -0.00009 -0.00013 0.00003 -0.00015 0.00001 -0.00041 -0.00031 0.00009 0.00019 0.00038 0.00031 -0.00013 -0.00020 0.00010 -0.00002 0.00009 -0.00002 -0.00007 -0.00017 0.00012 0.00003 0.00016 0.00022 0.00000 0.00006 0.00067 -0.00005 0.00012 -0.00122 0.00007 0.00006 -0.00013 0.00002 0.00008 0.00009 -0.00004 -0.00003 -0.00005 -0.00005 0.00009 0.00000 0.00005 0.00000 0.00005 0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00000 0.00011 0.00015 -0.00002 0.00007 0.00003 -0.00005 0.00000 0.00000 -0.00009 0.00001 -0.00013 0.00002 0.00002 0.00001 -0.00025 0.00040 -0.00020 -0.00022 0.00026 0.00001 -0.00003 0.00010 -0.00009 -0.00001 0.00005 0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00007 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00006 -0.00002 -0.00007 0.00009 0.00001 0.00004 -0.00005 0.00001 -0.00007 0.00006 0.00017 0.00019 -0.00036 0.00008 0.00001 -0.00010 0.00010 -0.00015 0.00005 -0.00002 -0.00004 0.00006 0.00002 -0.00007 0.00005 0.00021 -0.00012 -0.00010 0.00020 -0.00020 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00055 0.00072 0.00067 0.00234 0.00204 0.00205 0.00174 0.00199 0.00169 0.00003 -0.00009 0.00011 -0.00020 0.00022 -0.00009 -0.00048 -0.00018 0.00022 0.00023 0.00042 0.00043 -0.00048 -0.00044 -0.00070 -0.00065 -0.00041 -0.00052 -0.00020 -0.00031 0.00019 0.00008 0.00018 0.00008 -0.00014 -0.00013 -0.00013 -0.00013 0.00035 0.00012 0.00031 0.00007 -0.00068 -0.00098 -0.00063 -0.00094 0.00010 0.00004 0.00021 0.00015 -0.00034 -0.00023 -0.00023 -0.00012 0.00006 -0.00004 0.00030 0.00020 -0.00018 -0.00006 -0.00019 -0.00006 -0.00017 -0.00031 0.00016 0.00002 0.00014 0.00025 -0.00018 -0.00007 -0.00019 -0.00011 0.00012 0.00019 0.00017 0.00014 -0.00014 -0.00017 0.00021 0.00008 0.00027 0.00014 -0.00012 -0.00020 0.00002 -0.00006 0.00017 0.00020 0.00006 0.00009 3.52575 3.06091 3.06031 3.49889 1.89292 2.59887 2.64356 1.94807 2.49812 2.74635 2.74826 2.71458 2.70607 2.71181 2.66715 2.77224 2.64068 2.06831 2.64220 2.07168 2.68243 2.06765 2.63504 2.07210 2.06936 2.65853 2.65979 2.69405 2.69301 2.08873 2.70130 2.07035 2.06952 2.65413 2.06769 2.65340 2.06816 2.07185 2.06247 1.88412 1.88516 1.68820 2.10337 1.92726 1.92844 1.87045 2.11131 2.10291 2.06897 2.05447 2.06891 2.05393 2.16034 2.09219 2.08737 2.10363 2.08197 2.11250 2.08871 2.11931 2.10097 2.06291 2.10370 2.07480 2.10468 2.12191 2.06382 2.09745 2.11351 2.06771 2.10196 2.09769 2.09933 2.08617 2.06526 2.06780 2.15011 2.07232 2.11311 2.09774 2.11631 2.10093 2.06594 2.10467 2.09137 2.08715 2.08757 2.10356 2.09206 2.06087 2.10435 2.11783 2.06908 2.10027 2.11370 2.09824 2.09786 2.08708 2.09029 2.07713 2.11576 1.16289 -1.13754 -3.12970 -1.57018 1.57730 0.38512 -2.75058 2.75623 -0.37948 -3.13732 0.00481 -3.13387 0.00090 0.00720 -3.14122 -3.13575 0.00322 -0.00196 3.14073 3.13858 -0.00192 0.00215 -3.13704 -3.13833 0.00567 0.00160 -3.13814 -3.14110 0.00234 0.00015 -3.14143 3.14063 -0.00094 0.00096 -3.14126 -3.13953 0.00143 -0.00054 -3.13978 3.13868 -0.00056 -3.12349 0.02067 0.02051 -3.11851 -0.00029 -3.14155 3.13949 -0.00177 0.00151 -3.14153 -3.14010 0.00005 -0.00133 -3.14148 3.13787 -0.00229 0.00039 3.14127 -3.14056 0.00032 -3.12899 -0.00546 0.00642 3.12995 3.12865 0.00453 -0.00675 -3.13087 -3.13962 -0.00013 0.00873 -3.13497 3.13951 0.00143 -0.00900 3.13611 -0.00074 3.14155 3.14052 -0.00037 -0.00725 3.13643 -3.13064 0.01304 0.00785 -3.13733 3.13183 -0.01335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000018 0.004942 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.536409e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 2 3 4 15 37 6 16 36 17 8 9 10 11 13 12 17 18 24 14 25 14 26 19 27 28 20 21 22 23 29 19 30 31 22 32 23 33 34 35 1.8654 1.6198 1.6194 1.8522 1.0017 1.3752 1.399 1.0309 1.3219 1.4533 1.4543 1.4365 1.432 1.4351 1.4113 1.467 1.3974 1.0945 1.3982 1.0963 1.4195 1.0942 1.3944 1.0965 1.0951 1.4068 1.4074 1.4256 1.425 1.1053 1.4295 1.0956 1.0951 1.4046 1.0942 1.4042 1.0944 1.0964 1.0914 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 16 5 8 8 9 7 7 11 7 7 12 7 7 18 8 8 14 9 9 14 8 8 19 11 11 12 1 1 20 5 5 22 6 6 9 10 10 19 13 13 18 15 15 22 15 15 23 16 16 20 16 16 21 1 1 1 1 1 1 2 5 5 5 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 3 4 15 4 15 15 37 16 36 36 17 9 10 10 11 13 13 12 17 17 18 24 24 14 25 25 14 26 26 19 27 27 12 28 28 20 21 21 22 23 23 9 29 29 19 30 30 18 31 31 22 32 32 23 33 33 20 34 34 21 35 35 107.9665 107.9891 96.7384 120.5267 110.409 110.4908 107.1704 120.9633 120.4927 118.544 117.71 118.5389 117.6812 123.7799 119.8757 119.5995 120.5248 119.2882 121.0347 119.677 121.4271 120.3778 118.1951 120.5317 118.8756 120.5927 121.5774 118.2522 120.1702 121.0945 118.469 120.4365 120.188 120.2868 119.5252 118.3208 118.4653 123.2128 118.7303 121.0715 120.1972 121.2499 120.383 118.3669 120.5897 119.8287 119.5816 119.6079 120.5288 119.8632 118.067 120.5769 121.3479 118.5382 120.3481 121.106 120.2187 120.1984 119.5828 119.7631 119.0134 121.2231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 15 2 2 3 3 4 4 16 36 6 6 36 36 5 5 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 7 7 17 17 7 7 12 12 7 7 24 24 8 8 25 25 9 9 26 26 8 8 27 27 1 1 21 21 1 1 20 20 5 5 23 23 5 5 22 22 10 10 30 30 15 15 32 32 15 15 33 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 2 2 2 15 15 15 15 15 15 6 6 16 16 16 16 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 22 22 22 22 23 23 23 37 37 37 20 21 20 21 20 21 17 17 22 23 22 23 9 29 11 13 11 13 12 17 12 17 18 24 18 24 14 25 14 25 19 27 19 27 14 26 14 26 6 29 6 29 19 30 19 30 12 28 12 28 11 28 11 28 18 31 18 31 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 13 31 13 31 16 34 16 34 16 35 16 66.5972 -65.2171 -179.3574 -90.0989 90.2559 21.9484 -157.6968 157.8061 -21.839 -179.7568 0.2804 -179.5638 0.0632 0.3996 -179.9733 -179.6375 0.1944 -0.1252 179.9374 179.8033 -0.1342 0.1507 -179.714 -179.773 0.3623 0.1151 -179.772 -179.9605 0.1523 -0.0025 -179.9952 179.9344 -0.0583 0.0629 -179.9735 -179.8741 0.0895 -0.0511 -179.9027 179.8155 -0.0362 -178.9242 1.2406 1.2116 -178.6236 -0.022 -179.9998 179.8675 -0.1103 0.106 -179.9831 -179.9014 0.0095 -0.0796 -179.9911 179.7693 -0.1423 0.0328 179.985 -179.9301 0.0221 -179.2684 -0.295 0.3588 179.3321 179.25 0.2447 -0.3766 -179.3819 -179.8764 -0.0012 0.4932 -179.6316 179.871 0.0739 -0.5074 179.6955 -0.0544 179.9931 179.9234 -0.029 -0.4084 179.7156 -179.3734 0.7506 0.4401 -179.7673 179.4376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2584999999998 AuxInfo=1/0/N:19,18,14,13,11,12,10,22,23,20,21,17,8,9,16,15,7,6,5,2,3,4,1/E:(8,9)(10,11)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s1;s5;s6s9;s10;s13s18;s15;s15;s16s20;s16s21;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.692941 0.000000 1.439123 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2.924263 3.594221 2.692861 4.415241 4.611232 5.842433 9.460704 10.745377 8.257203 9.623082 10.935845 8.559059 11.957001 9.939349 2.177665 3.454866 6.919722 10.941653 12.052144 1.094170 3.459561 2.183802 3.943231 8.828221 11.985946 7.827620 12.909056 10.313120 6.974487 11.216098 13.065148 0.000000 2.924254 3.596977 4.414288 2.695583 4.634350 4.921741 8.435480 9.302887 6.986147 9.228545 8.920337 6.536640 10.716080 7.616087 2.176015 3.448615 6.234300 10.619403 11.308049 3.458070 1.094411 3.933259 2.181129 8.871141 9.785699 5.490051 11.420609 7.554296 6.947881 11.282707 12.402429 4.348733 0.000000 4.974227 5.501877 5.122851 6.208182 2.664245 4.037482 7.311512 8.684930 6.279072 7.281947 9.101311 6.890274 9.784169 8.309720 3.408390 2.192455 4.839320 8.550992 9.734594 2.166848 3.935575 1.096366 3.464966 6.414379 10.188972 6.401794 10.792880 8.894134 4.662180 8.754617 10.710042 2.515134 5.029610 0.000000 4.989751 5.518680 6.219033 5.144825 2.687497 2.500841 5.900221 6.794109 4.450896 6.729176 6.517039 4.087701 8.196901 5.289514 3.419014 2.174996 3.770221 8.112243 8.773116 3.940517 2.179854 3.452241 1.091409 6.452399 7.451959 3.107794 8.934757 5.434246 4.601369 8.818914 9.867685 5.034464 2.535375 4.356348 0.000000 6.575742 7.049831 7.107808 7.473413 1.030862 2.095869 4.937092 6.331148 3.994605 4.920364 6.852899 4.818489 7.400867 6.216721 4.750190 2.097149 2.528779 6.225173 7.365620 3.999122 4.542350 2.599792 3.379614 4.114869 7.948695 4.582900 8.417257 6.948129 2.282439 6.528825 8.359577 4.717085 5.516280 2.385783 3.711577 0.000000 2.363515 1.001651 3.032837 3.022329 7.528743 8.315631 11.968077 13.001380 10.597226 12.491694 12.793111 10.403178 14.350288 11.563230 3.671034 6.191487 9.576185 13.862718 14.748101 4.423794 4.421921 5.661316 5.662259 11.910855 13.702563 9.438860 15.143443 11.577058 9.991293 14.337114 15.813664 4.350284 4.342476 6.421687 6.432376 8.041158 0.000000 0.8435367 0.0656462 0.0619275 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 14535 NPrTT= 74444 LenC2= 10909 LenP2D= 34267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.22D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1387.19380701387 -1387.25417215472 -0.060365140845 -1387.67564679589 -0.421474641173 -1387.67848695670 -0.002840160804 -1387.81976628679 -0.141279330098 -1387.82635583943 -0.006589552641 -1387.82804864413 -0.001692804692 -1387.82835121557 -0.000302571445 -1387.82837279824 -0.000021582664 -1387.82824996836 0.000122829872 -1387.82824717048 0.000002797881 -1387.82825077639 -0.000003605903 -1387.82825076573 0.000000010654 -1387.82825080346 -0.000000037731 -1387.82825080750 -0.000000004043 -1387.82825080766 -0.000000000158 -1387.82825080770 -0.000000000037 -1387.82825080767 0.000000000028 -1387.82825081 18 1.384147027741e+03 -6.905554082893e+03 2.307244726748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90179294e+00 1.02297261e+00 3.40374105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 7 7 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 -0.071804029 0.050750615 -0.053409741 -0.024297749 0.045655565 -0.038411931 0.121586654 0.089657923 0.120629093 0.020013723 -0.189115554 -0.033075280 0.014392520 -0.009526106 -0.006246529 0.004307763 0.000405870 0.001741257 0.007942841 0.006623509 0.004921208 -0.013531974 -0.010256655 -0.003237595 0.004321198 0.020546957 0.001180467 0.014354625 -0.005070767 0.006941029 -0.014919450 0.006182425 -0.006447460 0.002395971 -0.018779847 0.000612078 0.002283520 -0.015727544 0.003068418 0.015154581 -0.009145254 0.005721421 -0.060590990 0.012308464 0.015321807 -0.013560693 0.013407418 0.009282604 -0.014573667 -0.008532738 -0.004924412 -0.013150059 0.008258991 -0.006279069 -0.005167341 0.015682181 -0.004154110 0.013969713 0.011908778 0.004181014 0.007918760 -0.011139354 -0.009303113 -0.001278806 -0.004925123 -0.002185014 -0.011758686 -0.003106012 0.000751021 0.002837381 0.003555720 -0.000387276 -0.003555454 -0.002880638 -0.000826226 0.002567484 0.001754449 0.001670838 -0.003494915 -0.002984695 -0.001030586 -0.000614932 -0.003884720 0.000639881 0.006439174 0.006594200 0.001507738 0.000434423 0.004401582 -0.000565570 -0.004057901 0.000718455 -0.001705953 -0.000160937 -0.001873942 -0.000827109 0.000605121 0.001325112 0.000856717 -0.001932471 0.004771277 0.003066237 -0.000672175 0.001545276 0.000945690 -0.000999845 0.002913882 0.001907832 0.018596620 -0.012019702 -0.011929374 0.189115554 0.029902760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1387.91180816898 -1387.91210219325 -0.000294024268 -1387.91209974414 0.000002449106 -1387.91210402571 -0.000004281566 -1387.91214267095 -0.000038645239 -1387.91212765369 0.000015017259 -1387.91214286266 -0.000015208970 -1387.91214355590 -0.000000693241 -1387.91214364591 -0.000000090015 -1387.91214366671 -0.000000020794 -1387.91214366749 -0.000000000778 -1387.91214366753 -0.000000000046 -1387.91214366758 -0.000000000044 -1387.91214367 13 1.382092799133e+03 -6.803911477571e+03 2.257981667818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.314787 -18.795325 -18.778169 -18.778094 -14.087582 -14.061587 -9.985066 -9.963639 -9.959011 -9.945129 -9.942656 -9.939029 -9.936344 -9.935799 -9.930563 -9.930153 -9.921707 -9.921254 -9.919792 -9.919455 -9.919058 -9.918960 -9.917243 -7.905279 -5.924879 -5.923867 -5.922487 -0.996790 -0.967296 -0.910495 -0.893858 -0.834089 -0.810266 -0.792970 -0.758702 -0.728119 -0.712728 -0.708644 -0.685234 -0.671423 -0.640704 -0.618339 -0.589300 -0.573885 -0.570624 -0.560091 -0.543559 -0.517191 -0.496788 -0.488051 -0.474736 -0.466163 -0.465459 -0.450307 -0.438693 -0.425217 -0.413608 -0.409458 -0.409107 -0.402835 -0.401696 -0.393063 -0.383578 -0.383014 -0.367803 -0.365256 -0.358720 -0.350817 -0.343151 -0.338972 -0.311849 -0.310148 -0.307607 -0.293195 -0.279821 -0.270387 -0.265675 -0.259400 -0.258294 -0.255487 -0.251521 -0.240199 -0.236039 -0.223198 -0.190744 -0.115731 -0.104838 -0.074899 -0.067505 -0.058672 -0.053354 -0.024786 0.000907 0.006173 0.016642 0.025697 0.041579 0.054623 0.063159 0.079532 0.082848 0.091832 0.098315 0.113244 0.114839 0.121201 0.126557 0.127310 0.130280 0.143603 0.147461 0.163958 0.170597 0.182278 0.185817 0.188960 0.205898 0.210449 0.212775 0.218621 0.229060 0.239345 0.242104 0.254546 0.258286 0.266370 0.272316 0.273562 0.286734 0.292619 0.297653 0.302550 0.308197 0.312077 0.318142 0.324279 0.328150 0.330192 0.338037 0.340104 0.342806 0.349128 0.358387 0.359833 0.364996 0.367976 0.373656 0.378906 0.379803 0.380953 0.385624 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22733 0.97808 1.00481 1.16337 0.54025 1.79833 1.79667 1.79494 0.20885 0.20772 0.21027 0.71753 0.71046 0.65954 0.49071 0.27520 0.48309 1.13266 0.85919 0.96516 0.95963 1.07580 1.31066 0.94866 0.37275 0.56777 0.37839 1.13288 0.85886 0.98348 1.01158 1.13000 1.02203 1.10502 0.44513 0.39142 0.43028 1.13288 0.85886 0.98367 1.01178 1.24291 0.83573 1.17817 0.50272 0.29312 0.46926 1.15912 0.83110 0.82468 0.75761 0.94707 0.95339 1.19902 0.12809 0.18173 0.45590 1.15983 0.83016 0.89425 0.77551 0.91529 1.08672 0.87924 -0.02948 0.20774 0.27121 1.17435 0.81376 0.75013 0.49851 0.90971 0.91547 0.77484 -0.13574 -0.13421 0.21274 1.17436 0.81383 0.75590 0.44352 0.91753 0.91785 0.77024 -0.22193 -0.18252 0.20303 1.17434 0.81386 0.75323 0.43872 0.90082 0.91739 0.78953 -0.18764 -0.11453 0.21797 1.17436 0.81400 0.75066 0.54472 0.93445 0.91589 0.76837 0.12383 0.08520 0.25469 1.17439 0.81401 0.75475 0.55534 0.94006 0.91692 0.75212 0.18510 0.10068 0.24497 1.17437 0.81400 0.75318 0.56916 0.95417 0.91110 0.74614 0.16489 0.07398 0.22540 1.17439 0.81400 0.75368 0.55507 0.91928 0.93598 0.75583 0.10670 0.15845 0.24731 1.17439 0.81412 0.75315 0.53199 0.91843 0.93998 0.75411 -0.03886 0.14753 0.24420 1.17437 0.81396 0.74675 0.59319 0.77564 0.93524 0.88606 -0.06797 -0.01558 0.25737 1.17442 0.81411 0.77326 0.28461 0.83297 0.94539 0.79013 -0.08009 -0.21480 0.17861 1.17432 0.81408 0.75933 0.53358 0.87528 0.93658 0.79942 0.03758 0.22244 0.24053 1.17441 0.81412 0.75449 0.53501 0.91563 0.93586 0.75204 -0.01086 0.14125 0.24290 1.17441 0.81415 0.75432 0.53439 0.93550 0.91725 0.75495 0.13225 -0.01241 0.24110 1.17439 0.81407 0.75665 0.53822 0.94122 0.92010 0.75059 0.04635 0.04928 0.20503 1.17439 0.81403 0.75580 0.55151 0.91086 0.95487 0.74453 -0.07226 0.15158 0.21013 1.17431 0.81415 0.74640 0.54517 0.90502 0.92141 0.80739 0.08612 0.14240 0.25958 1.17432 0.81413 0.75104 0.53808 0.93413 0.90819 0.78883 0.08559 0.11211 0.23671 0.51955 0.27011 0.51535 0.24252 0.51337 0.22409 0.51566 0.24418 0.51559 0.25212 0.51706 0.28533 0.51592 0.25476 0.51561 0.25173 0.50709 0.21278 0.50696 0.21362 0.51285 0.25357 0.50900 0.20938 0.49375 0.22669 0.47498 0.14585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O N N 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 0.991772 -0.570681 -0.510679 -0.509102 -0.437713 0.009534 0.220436 0.408188 0.296315 -0.366164 -0.438338 -0.386409 -0.420683 -0.239044 -0.099015 0.501385 -0.393134 -0.254859 -0.245885 -0.195893 -0.195471 -0.401954 -0.343134 0.210335 0.242126 0.262544 0.240166 0.232297 0.197605 0.229316 0.232657 0.280132 0.279415 0.233583 0.281623 0.279558 0.379170 0.00000 -2.89864937e+00 1.17274489e+00 -3.97116232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3676 2.9808 -1.0094 8.0116 -165.7989 -124.5872 -151.1655 5.7724 -13.2572 5.3625 -18.6150 22.5967 -3.9816 5.7724 -13.2572 5.3625 -585.0853 17.5718 -11.1001 -113.5351 13.5394 -142.7337 -38.5547 -5.7870 -5.0230 7.2005 -19796.5679 -1380.6091 -336.8209 90.4050 -1279.2371 201.7327 -33.5518 -141.9843 -82.5613 -3495.0037 -3510.5681 -340.5155 109.5636 -55.6920 6.3431 0 -1387.9121437 8.643E-9 3.502E-5 -13.8398288,16.800082,-2.9602533,4.2916679,-9.8564075,3.9869122 C01 [X(C17H14N2O3S1)] -2.8986494 1.1727449 -0.3971162 @ -0.000162911 0.000097468 0.000119636 0.000015281 0.000063450 -0.000099137 -0.000006841 -0.000027818 -0.000017558 0.000021619 -0.000057707 0.000034280 0.000071480 0.000015988 0.000004739 -0.000009455 -0.000021089 0.000003055 0.000011905 0.000005996 -0.000008186 -0.000035403 -0.000028618 0.000006287 -0.000031513 0.000022243 -0.000017408 0.000007957 -0.000001939 0.000003351 0.000000744 0.000019516 0.000003853 0.000009692 -0.000027192 0.000012419 0.000022327 -0.000017146 0.000001243 0.000009534 0.000005217 0.000008867 0.000185841 -0.000065011 -0.000008856 -0.000028459 0.000032449 -0.000021366 -0.000019178 -0.000003632 -0.000001079 -0.000026367 -0.000006070 -0.000009361 0.000017176 0.000025178 -0.000003237 -0.000034404 0.000006701 -0.000022438 -0.000061737 0.000022791 0.000016123 0.000014232 -0.000001469 -0.000005388 0.000032329 -0.000022272 0.000010077 0.000001360 -0.000007753 -0.000001067 0.000004260 -0.000006001 0.000003353 -0.000001514 0.000004654 0.000003243 -0.000004792 0.000003735 0.000002506 -0.000005831 -0.000002616 0.000014128 0.000000428 0.000002813 -0.000007274 0.000003116 -0.000001815 -0.000008466 -0.000001277 -0.000008896 -0.000006791 -0.000000486 0.000004641 -0.000004110 0.000005283 -0.000001218 0.000006712 0.000000519 0.000002631 -0.000007670 -0.000002152 -0.000001143 0.000004796 -0.000004757 -0.000002194 -0.000002049 0.000001996 -0.000023871 -0.000007225 312.2584999999998 AuxInfo=1/0/N:19,18,14,13,11,12,10,22,23,20,21,17,8,9,16,15,7,6,5,2,3,4,1/E:(8,9)(10,11)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s1;s5;s6s9;s10;s13s18;s15;s15;s16s20;s16s21;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000247791 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2584999999998 0 1 AuxInfo=1/0/N:19,18,14,13,11,12,10,22,23,20,21,17,8,9,16,15,7,6,5,2,3,4,1/E:(8,9)(10,11)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s1;s5;s6s9;s10;s13s18;s15;s15;s16s20;s16s21;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31332.inp" -scrdir="/scratch/" chk=000247791-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 000247791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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| 0.000225 0.000045 0.092564 0.028354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145161e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.9248275519 266 620 266 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2584999999998 AuxInfo=1/0/N:19,18,14,13,11,12,10,22,23,20,21,17,8,9,16,15,7,6,5,2,3,4,1/E:(8,9)(10,11)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s1;s5;s6s9;s10;s13s18;s15;s15;s16s20;s16s21;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865394 0.000000 1.619790 2.822671 0.000000 1.619381 2.822755 2.812619 0.000000 6.034848 6.532472 6.763357 6.776397 0.000000 6.862323 7.329215 7.778297 7.357670 1.375232 0.000000 10.602566 10.985391 11.516432 10.992202 4.850496 3.751144 0.000000 11.670489 12.038506 12.676713 11.919194 6.145188 4.930606 1.453256 0.000000 9.214617 9.622755 10.188321 9.556579 3.677052 2.431379 1.454338 2.499309 0.000000 11.122027 11.493503 11.883734 11.682634 5.130420 4.331656 1.436514 2.472882 2.549874 0.000000 11.499817 11.867666 12.631635 11.564715 6.456857 5.120080 2.497177 1.432018 2.861616 3.788176 0.000000 9.061461 9.470585 10.193276 9.176660 4.228039 2.853275 2.472904 2.839443 1.411348 3.813709 2.442506 0.000000 13.026871 13.379165 13.984844 13.321422 7.346676 6.215636 2.496302 1.435053 3.813070 2.829517 2.489496 4.274492 0.000000 10.276406 10.659860 11.470692 10.259483 5.647494 4.272765 2.866747 2.457609 2.470845 4.301660 1.398167 1.419505 3.768241 0.000000 1.852180 2.778681 2.854244 2.855324 4.182743 5.045116 8.794982 9.908928 7.430718 9.276351 9.830110 7.388627 11.241923 8.669401 0.000000 4.636146 5.204467 5.416402 5.416513 1.398978 2.414140 6.127226 7.344013 4.845134 6.508770 7.481642 5.109989 8.611380 6.501553 2.784003 0.000000 8.151143 8.583123 9.002291 8.675354 2.308539 1.321906 2.543055 3.854655 1.467009 3.010043 4.328154 2.488821 5.038695 3.803939 6.318316 3.599835 0.000000 12.510796 12.864134 13.246699 13.079051 6.502991 5.728678 2.471740 2.841805 3.822150 1.397364 4.273809 4.943489 2.440761 5.130880 10.662991 7.889243 4.407208 0.000000 13.411766 13.758647 14.249459 13.852451 7.505109 6.551670 2.873835 2.463839 4.327291 2.455423 3.768562 5.136944 1.394376 4.921201 11.583420 8.853276 5.265851 1.429493 0.000000 2.807455 3.531625 3.140763 4.103592 3.718054 4.866822 8.552538 9.794246 7.296469 8.820759 9.919547 7.521661 11.044682 8.888572 1.406772 2.453739 6.011545 10.171041 11.218696 0.000000 2.810042 3.535670 4.104374 3.145614 3.732553 4.245824 7.916247 8.912139 6.494713 8.575222 8.693668 6.258658 10.291917 7.467252 1.407420 2.447277 5.566216 9.972509 10.766447 2.475650 0.000000 4.112966 4.709613 4.526049 5.237458 2.430430 3.700815 7.277652 8.572751 6.093111 7.461912 8.818387 6.488083 9.773876 7.892470 2.410622 1.425640 4.737948 8.797946 9.879971 1.404554 2.839219 0.000000 4.117967 4.715589 5.242134 4.530419 2.458803 2.842296 6.522116 7.553482 5.110927 7.172928 7.417635 4.975370 8.918045 6.254509 2.416792 1.425043 4.163389 8.570144 9.366157 2.849397 1.404186 2.471213 0.000000 10.533649 10.909276 11.190762 11.215701 4.499257 3.961584 2.202656 3.475760 2.811100 1.094502 4.690800 4.208447 3.923433 4.977255 8.681556 5.898004 2.694953 2.143779 3.434922 8.095271 8.119806 6.706914 6.738985 0.000000 12.441289 12.795867 13.613197 12.426160 7.538847 6.192353 3.484225 2.183744 3.957887 4.654941 1.096281 3.440945 2.704442 2.171835 10.811385 8.531672 5.424419 4.895404 4.094894 10.957783 9.631464 9.884080 8.394671 5.631746 0.000000 8.096537 8.526769 9.289473 8.136747 3.808037 2.490732 3.457803 3.933596 2.156624 4.699558 3.432750 1.094158 5.368646 2.184793 6.486934 4.436082 2.673725 5.919173 6.206149 6.759702 5.286951 5.854834 4.074414 4.916268 4.344919 0.000000 13.842412 14.186553 14.857088 14.049801 8.300688 7.109586 3.481434 2.182167 4.679372 3.925972 2.698581 4.891716 1.096504 4.092147 12.088625 9.521475 5.996345 3.441404 2.166951 11.969154 11.072392 10.731028 9.724460 5.019936 2.448727 5.968487 0.000000 10.344059 10.720516 11.624730 10.164122 6.266292 4.906169 3.961712 3.452472 3.453306 5.396708 2.167567 2.178580 4.654472 1.095056 8.852818 6.943400 4.666900 6.199132 5.893743 9.235739 7.563815 8.363567 6.476470 6.057420 2.508369 2.509056 4.792107 0.000000 8.568220 8.990176 9.261292 9.251319 2.534207 2.108808 2.755662 4.199115 2.216879 2.649005 4.967041 3.474918 5.157440 4.683182 6.716102 3.932154 1.105289 3.989857 5.085227 6.181966 6.162819 4.814844 4.793689 1.970441 6.047259 3.771268 6.200875 5.626913 0.000000 12.992395 13.336408 13.624786 13.663363 6.958399 6.361529 3.461096 3.937372 4.709115 2.162385 5.369365 5.923980 3.429166 6.202764 11.140423 8.357171 5.053905 1.095579 2.188610 10.525176 10.563445 9.128324 9.174298 2.459483 5.972242 6.850700 4.342959 7.278514 4.429133 0.000000 14.486127 14.822751 15.300388 14.942506 8.549756 7.630852 3.968896 3.458939 5.422434 3.442069 4.654260 6.204891 2.166798 5.894110 12.652952 9.910310 6.335658 2.191303 1.095143 12.254645 11.853928 10.902313 10.452454 4.327032 4.794331 7.281836 2.506150 6.815232 6.090865 2.515646 0.000000 2.924263 3.594221 2.692861 4.415242 4.611231 5.842433 9.460704 10.745377 8.257203 9.623082 10.935845 8.559058 11.957000 9.939349 2.177665 3.454866 6.919721 10.941652 12.052143 1.094169 3.459561 2.183802 3.943231 8.828220 11.985945 7.827620 12.909056 10.313120 6.974487 11.216099 13.065147 0.000000 2.924253 3.596977 4.414288 2.695583 4.634349 4.921742 8.435480 9.302886 6.986147 9.228545 8.920337 6.536640 10.716080 7.616087 2.176015 3.448615 6.234299 10.619403 11.308049 3.458070 1.094411 3.933259 2.181129 8.871141 9.785699 5.490051 11.420609 7.554296 6.947881 11.282707 12.402429 4.348733 0.000000 4.974227 5.501877 5.122851 6.208182 2.664245 4.037483 7.311512 8.684929 6.279072 7.281947 9.101311 6.890274 9.784169 8.309720 3.408390 2.192455 4.839319 8.550992 9.734594 2.166848 3.935575 1.096366 3.464966 6.414379 10.188972 6.401794 10.792880 8.894135 4.662181 8.754618 10.710042 2.515134 5.029609 0.000000 4.989750 5.518681 6.219033 5.144825 2.687498 2.500841 5.900222 6.794109 4.450897 6.729177 6.517039 4.087701 8.196902 5.289515 3.419014 2.174996 3.770222 8.112244 8.773116 3.940517 2.179853 3.452241 1.091408 6.452399 7.451960 3.107795 8.934758 5.434246 4.601371 8.818915 9.867685 5.034464 2.535374 4.356348 0.000000 6.575742 7.049831 7.107807 7.473413 1.030862 2.095870 4.937092 6.331148 3.994606 4.920364 6.852900 4.818490 7.400867 6.216722 4.750190 2.097149 2.528779 6.225173 7.365621 3.999122 4.542350 2.599791 3.379614 4.114869 7.948696 4.582901 8.417257 6.948129 2.282440 6.528826 8.359578 4.717085 5.516280 2.385783 3.711578 0.000000 2.363514 1.001650 3.032837 3.022330 7.528742 8.315631 11.968076 13.001379 10.597226 12.491694 12.793111 10.403178 14.350287 11.563230 3.671034 6.191486 9.576184 13.862717 14.748100 4.423793 4.421921 5.661316 5.662259 11.910854 13.702563 9.438859 15.143443 11.577058 9.991293 14.337114 15.813664 4.350284 4.342476 6.421687 6.432375 8.041158 0.000000 C17H14N2O3S 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 0 312.2584999999998 AuxInfo=1/0/N:19,18,14,13,11,12,10,22,23,20,21,17,8,9,16,15,7,6,5,2,3,4,1/E:(8,9)(10,11)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s1;s5;s6s9;s10;s13s18;s15;s15;s16s20;s16s21;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8435365 0.0656462 0.0619275 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= 14535 NPrTT= 74444 LenC2= 10909 LenP2D= 34267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.22D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 242 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1387.22461422696 -1386.99156131196 0.233052914994 -1387.27798720040 -0.286425888437 -1386.69826329917 0.579723901233 -1387.87462705094 -1.176363751775 -1387.79618267613 0.078444374814 -1387.84332494391 -0.047142267786 -1387.90688418977 -0.063559245861 -1387.91199255439 -0.005108364613 -1387.91217844789 -0.000185893508 -1387.91223433271 -0.000055884811 -1387.91223906813 -0.000004735422 -1387.91220913086 0.000029937264 -1387.91220701322 0.000002117644 -1387.91220955531 -0.000002542085 -1387.91220944249 0.000000112815 -1387.91220960732 -0.000000164828 -1387.91220962616 -0.000000018843 -1387.91220962825 -0.000000002088 -1387.91220962859 -0.000000000343 -1387.91220962860 -0.000000000010 -1387.91220962863 -0.000000000028 -1387.91220963 22 1.382092270568e+03 -6.803910034024e+03 2.257980726276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061502. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.08D+03 2.68D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.61D+02 4.30D+00. 111 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.94D+00 2.01D-01. 111 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.47D-03 1.12D-02. 95 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.82D-07 6.11D-05. 21 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 7.42D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.21D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 573.213 -0.851 250.442 -1.555 -0.593 106.980 1003.619 -26.344 628.038 -19.475 -5.045 209.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3156.600S 2018-01-28T12:07:02.000+01:00 -88.31479 -18.79532 -18.77818 -18.77809 -14.08758 -14.06159 -9.98508 -9.96365 -9.95902 -9.94514 -9.94267 -9.93904 -9.93636 -9.93581 -9.93057 -9.93017 -9.92172 -9.92126 -9.91980 -9.91947 -9.91907 -9.91897 -9.91725 -7.90528 -5.92488 -5.92387 -5.92249 -0.99679 -0.96730 -0.91050 -0.89386 -0.83409 -0.81027 -0.79298 -0.75871 -0.72812 -0.71273 -0.70865 -0.68524 -0.67143 -0.64071 -0.61834 -0.58930 -0.57389 -0.57063 -0.56010 -0.54356 -0.51720 -0.49679 -0.48805 -0.47474 -0.46617 -0.46546 -0.45031 -0.43870 -0.42522 -0.41361 -0.40946 -0.40911 -0.40284 -0.40170 -0.39307 -0.38358 -0.38302 -0.36782 -0.36526 -0.35872 -0.35083 -0.34315 -0.33898 -0.31186 -0.31015 -0.30761 -0.29320 -0.27982 -0.27039 -0.26568 -0.25940 -0.25830 -0.25549 -0.25152 -0.24020 -0.23604 -0.22320 -0.19075 -0.11573 -0.10484 -0.07490 -0.06752 -0.05868 -0.05336 -0.02479 0.00090 0.00616 0.01664 0.02569 0.04157 0.05462 0.06315 0.07952 0.08283 0.09180 0.09830 0.11322 0.11482 0.12119 0.12655 0.12730 0.13027 0.14360 0.14745 0.16394 0.17058 0.18225 0.18581 0.18894 0.20585 0.21043 0.21275 0.21858 0.22904 0.23932 0.24199 0.25436 0.25824 0.26633 0.27225 0.27350 0.28668 0.29259 0.29760 0.30254 0.30822 0.31204 0.31811 0.32422 0.32810 0.33019 0.33803 0.34006 0.34278 0.34911 0.35837 0.35981 0.36497 0.36794 0.37362 0.37889 0.37978 0.38094 0.38557 0.39058 0.39299 0.39782 0.40191 0.40561 0.41319 0.41981 0.42278 0.42328 0.43273 0.43666 0.44120 0.44791 0.47120 0.47285 0.48519 0.48948 0.51396 0.52190 0.54176 0.54736 0.56324 0.56959 0.57607 0.57849 0.59005 0.59176 0.59792 0.60473 0.60898 0.61182 0.61955 0.62227 0.63036 0.63168 0.63745 0.68500 0.69367 0.71087 0.71548 0.73410 0.74401 0.76123 0.77333 0.77652 0.78759 0.79599 0.80397 0.81485 0.83309 0.83548 0.87609 0.88684 0.90251 0.91388 0.92918 0.93710 0.94852 0.95586 0.96950 0.97684 0.98000 0.99878 1.00262 1.01812 1.02214 1.05335 1.08116 1.10258 1.11750 1.13059 1.16216 1.17894 1.19923 1.21399 1.22128 1.25462 1.29358 1.30016 1.31890 1.35792 1.38672 1.39959 1.44321 1.45787 1.48826 1.54304 1.60417 5.01537 5.05335 5.08672 7.31049 22.24779 22.25396 22.46317 22.50926 22.53949 22.54429 22.55735 22.58856 22.59909 22.61377 22.65663 22.68147 22.68416 22.72213 22.74605 22.75415 22.78061 31.45045 31.53249 41.35966 41.41562 41.45538 191.54361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O N N 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 0.991711 -0.570670 -0.510662 -0.509084 -0.437673 0.009607 0.220422 0.408127 0.296249 -0.366154 -0.438311 -0.386316 -0.420674 -0.239065 -0.098995 0.501346 -0.393301 -0.254890 -0.245856 -0.195837 -0.195520 -0.402085 -0.343097 0.210355 0.242133 0.262494 0.240166 0.232327 0.197673 0.229345 0.232653 0.280126 0.279454 0.233632 0.281646 0.279552 0.379171 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 S O O O N N C C C C C C C C C C C C C C C C C 0.991711 -0.191499 -0.510662 -0.509084 -0.158120 0.009607 0.220422 0.408127 0.296249 -0.155799 -0.196178 -0.123822 -0.180508 -0.006737 -0.098995 0.501346 -0.195628 -0.025545 -0.013203 0.084289 0.083935 -0.168454 -0.061451 0.00000 -2.91596501e+00 -1.08392360e+00 5.06909995e-01 5.73213253e+02 -8.50747246e-01 2.50442028e+02 -1.55526114e+00 -5.92667598e-01 1.06979784e+02 -0.0002 0.0019 0.0020 2.9659 4.8814 11.5840 18.4441 23.7956 35.0573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3775 23.7743 35.0194 47.2637 62.2982 104.0776 105.0671 133.2800 153.0715 171.1290 177.8521 192.1749 198.0715 217.1759 260.6598 283.9200 292.6367 311.8612 336.1658 366.9850 369.9662 417.2248 420.6561 426.0676 432.1607 474.1719 497.0013 503.4580 511.6650 542.6484 552.7103 561.4438 601.4321 616.4307 642.3156 650.0389 663.6377 726.4723 744.2079 754.7083 786.0327 788.3142 814.7665 820.8428 829.5626 839.1202 849.1453 881.5203 891.6729 913.4318 937.6331 959.9052 962.7018 964.7313 982.1008 986.9369 991.6427 997.8075 1014.3473 1037.5100 1042.8939 1055.1652 1091.0889 1098.9323 1125.8125 1154.0400 1176.3060 1178.0637 1190.0943 1237.4258 1253.1762 1274.1793 1284.0711 1298.5222 1337.4670 1368.8235 1400.8981 1406.6166 1415.6488 1427.8141 1442.0757 1455.9484 1475.4116 1515.2995 1532.2419 1554.6824 1587.6419 1590.8560 1596.8542 1605.5955 1630.5533 3010.2011 3124.1188 3127.8121 3132.0132 3132.5867 3148.5803 3149.3759 3161.5536 3165.5289 3167.8046 3168.2222 3195.8878 3388.6662 3479.5305 6.0203 7.7623 6.8405 3.9687 5.4779 5.3608 7.0450 8.7370 3.8769 1.7182 4.1804 4.4517 4.6199 3.3952 6.5504 3.4130 6.5334 4.7831 7.2931 7.3042 7.1874 2.9806 8.8923 2.9913 4.5272 3.2542 6.8280 6.3784 3.7617 6.0116 2.7803 7.1447 1.3224 7.0445 6.4179 3.1873 6.6564 3.3169 1.3345 5.5689 5.3924 1.8332 1.4610 1.3668 10.5226 5.2620 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