Gaussian 09 GINC-KIMIK2070 CBGUSER 000019703 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.2465999999998 0 1 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,19,11,10,9,18,12,13,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s1;s7;s2s9;s2;s10;s10;s11s14;s11s15;s5s9;s13s18;s6s7s13;s9;s12;s21;s22s23;s14;s15;s16;s17;s7;s19;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32751.inp" -scrdir="/scratch/" chk=000019703.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019703 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 19 21 21 22 22 23 23 24 3 4 8 10 12 13 18 20 11 20 29 35 36 12 18 21 14 15 16 17 22 19 20 16 25 17 26 27 28 19 30 23 31 24 32 24 33 34 1.4563 1.4563 1.7087 1.7458 1.3729 1.3789 1.2233 1.2318 1.4163 1.3895 1.0182 1.0274 1.0273 1.3955 1.473 1.3967 1.395 1.3949 1.3845 1.3847 1.395 1.3386 1.4641 1.3948 1.0865 1.3949 1.0864 1.0799 1.0864 1.477 1.0837 1.3955 1.0863 1.3952 1.0865 1.3958 1.0864 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 12 11 11 20 1 1 35 12 12 18 1 1 14 7 7 16 2 2 9 2 2 19 10 10 16 10 10 17 11 11 14 11 11 15 5 5 9 13 13 18 6 6 7 9 9 23 12 12 24 21 21 24 22 22 23 1 1 1 1 1 1 2 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 4 8 10 8 10 10 13 20 29 29 35 36 36 18 21 21 14 15 15 16 17 17 9 22 22 19 20 20 16 25 25 17 26 26 14 27 27 15 28 28 9 19 19 18 30 30 7 13 13 23 31 31 24 32 32 24 33 33 23 34 34 119.7727 108.8155 108.3967 108.7124 108.5261 100.9873 117.8081 127.7257 114.827 117.4473 117.6497 117.6486 113.8646 118.9416 120.353 120.7054 119.9943 120.0109 119.9948 119.2465 119.2576 121.4959 122.7811 117.2148 120.004 125.6689 116.9597 117.3713 120.003 121.1647 118.831 119.9982 121.2479 118.7527 119.2554 125.0198 115.7247 119.2525 121.3134 119.434 122.3441 121.4369 116.219 118.5812 124.4585 116.9602 127.799 119.8977 112.3032 119.4986 121.3548 119.1465 119.7805 120.558 119.6614 120.2184 119.9052 119.8764 120.1454 119.9323 119.9223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 8 8 13 13 12 12 20 20 29 29 11 11 29 29 18 18 21 21 12 12 21 21 12 12 18 18 1 1 15 15 1 1 14 14 7 7 17 17 7 7 16 16 2 2 9 9 2 2 20 20 2 2 19 19 10 10 25 25 10 10 26 26 5 5 9 9 9 9 31 31 12 12 32 32 21 21 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 11 11 11 11 20 20 20 20 12 12 12 12 18 18 18 18 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 35 36 35 36 35 36 14 15 14 15 14 15 9 22 19 20 16 17 16 17 6 13 6 13 2 22 2 22 5 19 5 19 23 31 23 31 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 24 32 24 32 18 30 18 30 6 7 6 7 11 27 11 27 11 28 11 28 13 30 13 30 24 33 24 33 23 34 23 34 22 34 22 34 -5.039 137.1525 -137.0507 5.1408 108.9016 -108.9069 -155.7422 24.2451 -24.1859 155.8014 90.002 -90.0107 0.0247 179.9746 -0.007 179.9822 -0.0095 -179.9845 179.9808 0.0057 0.0015 179.9357 -179.9885 -0.0543 -0.0256 -179.9741 179.9601 0.0115 179.9511 0.0089 -0.0346 -179.9767 -0.0149 -179.9988 179.9706 -0.0133 179.9969 -0.4117 0.0096 179.601 -179.9874 0.4124 -0.0001 -179.6003 -179.9821 0.1301 -0.0076 -179.8955 179.9916 -0.1097 0.0171 179.9158 -179.9547 0.0283 -0.0033 179.9797 -0.0087 179.9958 -179.9978 0.0067 179.946 0.006 -0.0638 179.9961 -0.0058 179.8922 -179.6067 0.2913 -0.0131 -179.9137 179.5971 -0.3035 -179.9354 0.0604 0.0073 -179.9969 0.0101 -179.9866 179.9944 -0.0023 -0.0014 179.9954 -179.9846 0.0122 -0.002 -179.9989 179.9947 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 14878 NPrTT= 76784 LenC2= 11354 LenP2D= 35680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.35D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00700 0.01073 0.01241 0.01256 0.01476 0.01616 0.01654 0.01757 0.01772 0.01835 0.01908 0.02040 0.02043 0.02084 0.02129 0.02139 0.02144 0.02146 0.02148 0.02150 0.02154 0.02157 0.02167 0.02186 0.02198 0.02230 0.02276 0.02346 0.02433 0.04275 0.04597 0.10373 0.10570 0.11835 0.13099 0.15403 0.15769 0.15965 0.15996 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16095 0.16734 0.19245 0.21114 0.22001 0.22013 0.22597 0.23014 0.23428 0.23545 0.24464 0.24697 0.24918 0.24975 0.25000 0.25022 0.25111 0.25156 0.25694 0.27297 0.34417 0.34725 0.35145 0.35221 0.35226 0.35232 0.35237 0.35254 0.35260 0.35461 0.35615 0.36362 0.39184 0.40805 0.41701 0.42249 0.42570 0.42937 0.43189 0.44611 0.45048 0.45827 0.46161 0.46284 0.46391 0.46463 0.46683 0.47459 0.47622 0.48083 0.49422 0.51004 0.54647 0.56916 0.89924 0.93064 0.93467 RFO step: Lambda=-6.93774838D-07. 1 2 3 0.00127044 0.00000161 0.00000000 0.00000168 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.08033 3.07756 3.48426 3.54235 2.67655 2.65364 2.40452 2.39182 2.67661 2.62963 1.93816 1.95375 1.95370 2.68193 2.81929 2.68279 2.65143 2.65422 2.68999 2.69071 2.66395 2.58879 2.84654 2.66252 2.06845 2.65618 2.06778 2.06160 2.07218 2.77915 2.06506 2.65486 2.06929 2.66038 2.06704 2.68712 2.06818 2.06912 2.15946 1.85049 1.87489 1.86109 1.88090 1.80694 2.06922 2.23590 2.03971 2.00757 1.87960 1.88402 1.97493 2.10875 2.05989 2.11454 2.07186 2.06020 2.15082 2.14255 2.04353 2.09705 2.11322 2.03444 2.13552 2.14894 1.98318 2.15106 2.07335 2.10108 2.10847 2.05729 2.10258 2.12301 2.08486 2.08731 2.11102 2.10292 2.09491 2.08535 2.14089 2.14379 1.99850 2.12774 2.06637 2.08908 2.19234 2.10598 1.98486 2.10473 2.04853 2.12992 2.06671 2.09284 2.12363 2.09522 2.09747 2.09049 2.10429 2.08480 2.09409 0.13476 2.27264 -2.19577 -0.05789 2.10569 -2.03961 -2.75774 0.35822 -0.39508 2.72088 1.57229 -1.59494 -0.00149 3.13996 0.00137 -3.13985 -0.01391 3.13823 3.12660 -0.00445 -0.00065 3.13831 -3.14118 -0.00221 0.00014 -3.14129 3.14148 0.00004 -3.14079 0.00127 0.00107 -3.14006 -0.00004 -3.14145 3.14130 -0.00012 3.12516 0.00910 0.01061 -3.10545 -3.12394 -0.00833 -0.00922 3.10639 -3.14036 -0.00052 -0.00962 3.13021 -3.14079 0.00349 0.01106 -3.12784 -3.14143 -0.00042 0.00001 3.14102 0.00014 -3.14140 3.14133 -0.00021 3.13870 -0.00041 -0.00253 3.14155 -0.00090 -3.14071 3.11505 -0.02476 -0.00179 3.13712 -3.11708 0.02184 3.14064 -0.00101 -0.00142 3.14012 -0.00002 -3.14136 3.14139 0.00005 -0.00008 3.14123 -3.14108 0.00023 0.00008 -3.14122 3.14142 0.00012 -0.00008 0.00002 -0.00008 0.00035 0.00006 0.00003 0.00003 0.00002 0.00009 -0.00005 0.00001 0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00004 -0.00006 -0.00007 -0.00007 0.00002 0.00001 -0.00007 0.00010 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00008 0.00002 0.00002 -0.00005 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00007 -0.00005 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00007 -0.00006 0.00002 0.00004 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00006 0.00003 0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00007 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00006 0.00007 -0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -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 0.00015 0.00014 0.00005 -0.00008 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00005 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00032 -0.00031 -0.00045 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00006 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00042 -0.00051 0.00041 -0.00052 0.00041 -0.00053 -0.00015 -0.00014 -0.00012 -0.00010 -0.00014 -0.00012 0.00002 0.00003 -0.00001 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0.00026 0.00066 -0.00032 0.00008 -0.00042 -0.00046 0.00021 0.00017 -0.00014 -0.00026 0.00011 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00011 0.00001 0.00014 0.00158 0.00026 0.00022 0.00014 0.00011 0.00007 -0.00011 0.00001 -0.00001 -0.00002 -0.00018 -0.00018 0.00003 -0.00017 -0.00017 -0.00008 -0.00008 -0.00003 0.00001 -0.00027 0.00009 -0.00005 0.00007 -0.00006 -0.00002 -0.00002 -0.00015 -0.00004 -0.00008 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00033 -0.00045 0.00001 0.00019 -0.00025 0.00015 -0.00024 0.00013 -0.00018 0.00004 0.00030 0.00054 0.00049 -0.00001 0.00002 -0.00001 -0.00029 -0.00018 0.00047 -0.00018 0.00001 0.00016 0.00009 -0.00014 0.00005 0.00011 -0.00003 -0.00008 -0.00029 0.00010 0.00018 -0.00026 0.00022 0.00003 -0.00003 0.00012 -0.00009 -0.00005 -0.00007 0.00012 -0.00011 -0.00006 0.00016 -0.00011 -0.00011 0.00023 0.00003 -0.00006 0.00003 -0.00007 0.00007 0.00000 -0.00002 0.00003 -0.00001 0.00006 0.00001 -0.00007 -0.00004 0.00010 -0.00006 0.00200 0.00309 0.00176 0.00286 0.00191 0.00300 0.00186 0.00191 0.00210 0.00216 0.00228 0.00234 0.00007 0.00013 -0.00009 0.00004 -0.00019 -0.00005 0.00005 0.00019 -0.00136 0.00104 -0.00159 0.00081 0.00011 0.00005 0.00008 0.00001 0.00030 -0.00026 0.00033 -0.00022 -0.00001 0.00002 -0.00005 -0.00002 -0.00041 0.00008 -0.00046 0.00003 0.00048 -0.00004 0.00053 0.00001 0.00006 -0.00031 -0.00008 -0.00045 0.00001 0.00006 0.00015 0.00019 -0.00008 -0.00003 -0.00001 0.00003 -0.00008 0.00006 -0.00022 -0.00007 0.00113 -0.00114 0.00126 -0.00101 0.00023 0.00061 -0.00027 0.00011 -0.00036 -0.00040 0.00016 0.00012 -0.00031 -0.00046 0.00024 0.00010 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 3.08022 3.07757 3.48440 3.54393 2.67680 2.65386 2.40466 2.39193 2.67668 2.62953 1.93817 1.95373 1.95368 2.68175 2.81911 2.68283 2.65126 2.65405 2.68990 2.69063 2.66393 2.58880 2.84627 2.66261 2.06840 2.65626 2.06773 2.06158 2.07216 2.77900 2.06502 2.65478 2.06926 2.66034 2.06701 2.68712 2.06816 2.06908 2.15979 1.85004 1.87490 1.86128 1.88065 1.80709 2.06898 2.23604 2.03954 2.00761 1.87991 1.88456 1.97543 2.10875 2.05991 2.11453 2.07158 2.06002 2.15129 2.14238 2.04354 2.09722 2.11331 2.03430 2.13558 2.14905 1.98315 2.15098 2.07306 2.10118 2.10864 2.05703 2.10281 2.12304 2.08482 2.08744 2.11093 2.10287 2.09484 2.08547 2.14079 2.14374 1.99866 2.12762 2.06625 2.08931 2.19237 2.10593 1.98489 2.10467 2.04860 2.12992 2.06669 2.09287 2.12363 2.09528 2.09749 2.09042 2.10425 2.08490 2.09403 0.13675 2.27573 -2.19401 -0.05503 2.10759 -2.03661 -2.75589 0.36013 -0.39298 2.72304 1.57457 -1.59260 -0.00142 3.14009 0.00129 -3.13982 -0.01410 3.13818 3.12665 -0.00426 -0.00201 3.13936 3.14042 -0.00140 0.00025 -3.14125 3.14155 0.00005 -3.14050 0.00101 0.00140 -3.14028 -0.00005 -3.14144 3.14125 -0.00014 3.12475 0.00918 0.01015 -3.10542 -3.12346 -0.00837 -0.00869 3.10639 -3.14029 -0.00084 -0.00971 3.12975 -3.14078 0.00355 0.01121 -3.12764 -3.14150 -0.00045 0.00000 3.14105 0.00006 -3.14134 3.14112 -0.00028 3.13983 -0.00155 -0.00127 3.14054 -0.00067 -3.14010 3.11478 -0.02465 -0.00215 3.13672 -3.11691 0.02196 3.14033 -0.00146 -0.00118 3.14021 0.00000 -3.14135 3.14137 0.00003 -0.00006 3.14125 -3.14110 0.00020 0.00006 -3.14124 3.14141 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000040 0.006320 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112681e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 19 21 21 22 22 23 23 24 3 4 8 10 12 13 18 20 11 20 29 35 36 12 18 21 14 15 16 17 22 19 20 16 25 17 26 27 28 19 30 23 31 24 32 24 33 34 1.63 1.6286 1.8438 1.8745 1.4164 1.4042 1.2724 1.2657 1.4164 1.3915 1.0256 1.0339 1.0339 1.4192 1.4919 1.4197 1.4031 1.4046 1.4235 1.4239 1.4097 1.3699 1.5063 1.4089 1.0946 1.4056 1.0942 1.091 1.0966 1.4707 1.0928 1.4049 1.095 1.4078 1.0938 1.422 1.0944 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 12 11 11 20 1 1 35 12 12 18 1 1 14 7 7 16 2 2 9 2 2 19 10 10 16 10 10 17 11 11 14 11 11 15 5 5 9 13 13 18 6 6 7 9 9 23 12 12 24 21 21 24 22 22 23 1 1 1 1 1 1 2 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 4 8 10 8 10 10 13 20 29 29 35 36 36 18 21 21 14 15 15 16 17 17 9 22 22 19 20 20 16 25 25 17 26 26 14 27 27 15 28 28 9 19 19 18 30 30 7 13 13 23 31 31 24 32 32 24 33 33 23 34 34 123.728 106.0251 107.4233 106.6326 107.7676 103.5301 118.5574 128.1079 116.867 115.0251 107.6934 107.9465 113.1552 120.8227 118.0229 121.1544 118.709 118.0408 123.2328 122.7592 117.0857 120.1523 121.0788 116.5647 122.3565 123.1252 113.6279 123.2469 118.794 120.3833 120.8063 117.874 120.4691 121.6396 119.4534 119.5942 120.9523 120.4884 120.0294 119.482 122.6642 122.8303 114.5055 121.9103 118.3941 119.6956 125.6118 120.664 113.7241 120.5924 117.372 122.0356 118.4139 119.9109 121.6752 120.0473 120.1764 119.7763 120.5671 119.4503 119.9827 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 4 4 10 10 3 3 4 4 8 8 13 13 12 12 20 20 29 29 11 11 29 29 18 18 21 21 12 12 21 21 12 12 18 18 1 1 15 15 1 1 14 14 7 7 17 17 7 7 16 16 2 2 9 9 2 2 20 20 2 2 19 19 10 10 25 25 10 10 26 26 5 5 9 9 9 9 31 31 12 12 32 32 21 21 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 11 11 11 11 20 20 20 20 12 12 12 12 18 18 18 18 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 35 36 35 36 35 36 14 15 14 15 14 15 9 22 19 20 16 17 16 17 6 13 6 13 2 22 2 22 5 19 5 19 23 31 23 31 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 24 32 24 32 18 30 18 30 6 7 6 7 11 27 11 27 11 28 11 28 13 30 13 30 24 33 24 33 23 34 23 34 22 34 22 7.721 130.2129 -125.8086 -3.3166 120.6471 -116.861 -158.007 20.5244 -22.6365 155.8949 90.0854 -91.3832 -0.0851 179.9063 0.0786 -179.9003 -0.7968 179.8076 179.1409 -0.2547 -0.0375 179.8121 180.0239 -0.1265 0.0082 -179.9828 179.9934 0.0024 -179.9541 0.0727 0.0611 -179.9121 -0.0021 -179.9921 179.9831 -0.007 179.0584 0.5213 0.608 -177.9291 -178.9884 -0.4774 -0.5283 177.9828 -179.9291 -0.03 -0.5515 179.3477 -179.9541 0.2002 0.6337 -179.212 -179.9905 -0.024 0.0009 179.9674 0.0082 -179.989 179.985 -0.0121 179.8341 -0.0237 -0.1447 179.9975 -0.0515 -179.9492 178.4792 -1.4186 -0.1026 179.7438 -178.5953 1.2512 179.9452 -0.0577 -0.0816 179.9155 -0.0014 -179.9869 179.9881 0.0026 -0.0044 179.979 -179.9704 0.0131 0.0048 -179.9786 179.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2465999999998 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,19,11,10,9,18,12,13,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s1;s7;s2s9;s2;s10;s10;s11s14;s11s15;s5s9;s13s18;s6s7s13;s9;s12;s21;s22s23;s14;s15;s16;s17;s7;s19;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.492819 0.000000 1.456309 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2.739433 5.700484 7.070893 3.418858 2.179526 6.464497 4.250656 2.180922 3.942954 1.090953 3.452579 6.491332 5.037350 2.754975 8.489325 7.414615 9.241128 8.763476 2.530728 5.036649 0.000000 4.988465 4.292215 5.051001 6.177009 8.347322 4.912204 2.636040 5.695340 6.734305 3.404865 2.189185 5.452492 4.775680 3.928036 2.166847 3.460722 1.096552 7.100635 6.141815 4.025099 7.884530 5.538094 7.956722 6.893132 5.021997 2.519452 4.357053 0.000000 6.565032 2.094892 7.001787 7.417528 6.035785 3.225056 1.025632 7.239902 4.561896 4.722783 2.090725 3.423622 2.472677 4.536630 3.955466 3.388756 2.552721 4.796276 3.842485 2.048359 5.824688 3.941605 6.151064 5.347937 5.517055 4.664155 3.751341 2.314746 0.000000 9.602405 3.409944 10.531167 9.850274 2.704524 2.592338 4.088361 10.190024 3.498932 7.804145 5.235126 3.923468 2.120063 6.846253 7.690217 5.464800 6.488664 2.224709 1.092783 2.731775 4.736660 5.329647 5.946721 6.189873 7.305370 8.655601 4.777372 6.671662 4.457903 0.000000 13.191793 4.618181 13.701682 13.823733 2.577493 7.030102 7.122282 13.766429 2.155001 11.319389 8.538633 3.414581 4.867409 10.779710 10.668079 9.393326 9.265580 2.712084 4.157889 6.369112 1.095023 3.935934 2.191997 3.455382 11.518936 11.333810 9.079222 8.850751 6.712975 4.909265 0.000000 9.709352 2.608103 9.777401 10.750731 5.848142 6.121739 4.510811 10.305705 3.461087 7.985556 5.601769 2.172915 4.008838 8.032831 6.904376 6.938261 5.592876 4.704322 4.838974 4.878839 3.935013 1.093833 3.458882 2.189893 9.047082 7.225420 7.236950 4.762822 3.550085 5.898504 5.029382 0.000000 13.766271 5.311714 14.003388 14.627395 4.993442 8.531082 7.929973 14.333311 3.445315 11.946676 9.281338 3.896183 6.140042 11.691335 11.037590 10.395058 9.655176 4.706197 5.929245 7.586857 2.171922 3.444515 1.094432 2.182993 12.576873 11.490702 10.330296 8.979799 7.230571 6.891088 2.535935 4.360912 0.000000 12.224899 4.568798 12.241990 13.265743 6.213985 8.163433 6.897352 12.790563 3.934331 10.506030 8.077212 3.414538 5.812055 10.519643 9.414184 9.372178 8.112877 5.426160 6.172700 7.003186 3.439149 2.167157 2.185629 1.094929 11.512897 9.684711 9.565512 7.260803 5.996183 7.258771 4.363583 2.520629 2.512651 0.000000 2.372170 9.796600 2.677320 3.477050 13.286443 8.517376 7.395146 1.033879 12.210166 3.586641 6.061475 11.099946 9.739796 4.559698 4.079425 5.730964 5.349561 12.183617 10.912862 8.436445 13.480404 11.364245 13.714989 12.717727 4.685013 3.828783 6.594159 6.001892 7.760484 10.984449 14.342140 10.623251 14.752662 13.078227 0.000000 2.375529 9.905853 3.497994 2.692019 13.017254 8.016315 7.370977 1.033853 12.244981 3.559979 6.022064 11.273421 9.602865 4.034974 4.544745 5.307755 5.697468 12.007735 10.646210 8.192137 13.584817 11.741685 13.990754 13.127288 3.776532 4.685484 5.959810 6.564563 7.941290 10.546482 14.357984 11.125691 15.059162 13.615311 1.725796 0.000000 0.6617789 0.0696806 0.0640478 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 76784 LenC2= 11214 LenP2D= 35096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1498.16583058881 -1497.39215142004 0.773679168777 -1498.37210681461 -0.979955394574 -1496.72995042983 1.642156384783 -1498.80212588338 -2.072175453558 -1498.80768539520 -0.005559511819 -1498.90237042500 -0.094685029798 -1498.90793506945 -0.005564644453 -1498.90893693974 -0.001001870284 -1498.90909381597 -0.000156876227 -1498.90910894082 -0.000015124856 -1498.90911112053 -0.000002179707 -1498.90897415897 0.000136961558 -1498.90898331990 -0.000009160925 -1498.90897979365 0.000003526241 -1498.90898370797 -0.000003914320 -1498.90898385654 -0.000000148571 -1498.90898386280 -0.000000006258 -1498.90898386300 -0.000000000194 -1498.90898386307 -0.000000000075 -1498.90898386310 -0.000000000032 -1498.90898386 21 1.495359031496e+03 -7.556813858978e+03 2.542358318053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28086751e+00 2.37635570e+00 1.38210921e+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 16 8 8 8 8 8 7 7 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 0.065284570 -0.003330676 0.085039036 -0.019122493 0.001856790 -0.000085587 -0.046537074 0.152686616 -0.061637797 -0.061344261 -0.146741740 -0.060513468 0.049486297 -0.052428776 0.000583649 -0.021189624 -0.041880808 0.000136571 -0.012380053 0.005034978 -0.000018991 -0.020814980 0.001520822 0.047882440 -0.005949698 -0.016748483 0.000073482 0.044000528 -0.002732369 -0.001308152 0.037976530 -0.013783879 0.000295886 0.017540728 0.019749322 -0.000024536 -0.011798880 -0.005852145 -0.000012910 -0.004048061 -0.004904711 0.001306927 -0.000796993 0.012429840 0.001237407 -0.026111015 -0.022801293 -0.000243339 -0.009235902 0.016986364 -0.000195274 -0.038940900 0.025422220 -0.000471391 0.042004197 -0.002362656 0.000374224 -0.003935683 0.046339709 -0.000384714 0.012302168 0.007775805 0.000050298 -0.007569655 0.014354034 -0.000088071 0.014369549 -0.004421139 0.000132708 -0.004470076 0.009124190 -0.000050485 -0.005256812 -0.003317152 -0.001628642 -0.005387684 0.003869850 -0.001701132 0.011557624 -0.001719606 -0.000037646 0.004063053 0.004885279 -0.000085009 0.007598419 0.001882739 -0.000031711 -0.007298706 -0.001836910 -0.000072084 -0.000882751 -0.008312651 0.000019041 -0.005681320 0.002286220 -0.000067541 0.005570169 0.001547839 0.000026772 0.000345619 0.005932168 -0.000035008 0.003280557 -0.000404260 -0.004227696 0.003372612 -0.000105531 -0.004237254 0.152686616 0.029576473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1498.98859871932 -1498.98864140007 -0.000042680752 -1498.98862698128 0.000014418783 -1498.98864266797 -0.000015686686 -1498.98864318972 -0.000000521745 -1498.98864328295 -0.000000093238 -1498.98864329962 -0.000000016662 -1498.98864330021 -0.000000000591 -1498.98864330029 -0.000000000082 -1498.98864330034 -0.000000000052 -1498.98864330 10 1.492868054580e+03 -7.445307116797e+03 2.488343527941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.316351 -18.873812 -18.776449 -18.773983 -18.773828 -18.760356 -14.079367 -14.037517 -10.049082 -10.022965 -10.015866 -10.006300 -9.994230 -9.969711 -9.952852 -9.950359 -9.949129 -9.948610 -9.948242 -9.946948 -9.944705 -9.940600 -9.940264 -9.936457 -7.907107 -5.926741 -5.925682 -5.924159 -1.056006 -0.989892 -0.987603 -0.953906 -0.903293 -0.891590 -0.825420 -0.822776 -0.815994 -0.772093 -0.742331 -0.725658 -0.718413 -0.715388 -0.668340 -0.635079 -0.617701 -0.608249 -0.588456 -0.574896 -0.551952 -0.535183 -0.530749 -0.509021 -0.498348 -0.484049 -0.483264 -0.458303 -0.454225 -0.452021 -0.449360 -0.439955 -0.428497 -0.423929 -0.414717 -0.414033 -0.405517 -0.397839 -0.394649 -0.385424 -0.376362 -0.372513 -0.371236 -0.366586 -0.353257 -0.347122 -0.345107 -0.333186 -0.313451 -0.280411 -0.275979 -0.265242 -0.262687 -0.260482 -0.250735 -0.248786 -0.247306 -0.245544 -0.241245 -0.230289 -0.217217 -0.135300 -0.097147 -0.090534 -0.079168 -0.074045 -0.068011 -0.033028 -0.013375 -0.009562 0.002930 0.011906 0.023866 0.047686 0.051768 0.071666 0.074690 0.082212 0.093892 0.104062 0.110559 0.111213 0.117697 0.124029 0.127356 0.132918 0.139431 0.147967 0.157893 0.168042 0.169867 0.180712 0.186211 0.199737 0.203259 0.218672 0.220265 0.232247 0.236584 0.240361 0.250963 0.254308 0.256998 0.263578 0.270557 0.275987 0.284856 0.290005 0.294632 0.300293 0.306467 0.313071 0.314984 0.317173 0.321060 0.329197 0.332394 0.333947 0.336744 0.342198 0.348346 0.360458 0.364554 0.367730 0.372053 0.375569 0.376753 0.384805 0.392214 0.394289 0.399094 0.408628 0.415672 0.421235 0.423226 0.426145 0.431970 0.437668 0.452078 0.462669 0.468460 0.480128 0.494338 0.501170 0.503414 0.518448 0.528573 0.540383 0.543201 0.551791 0.564108 0.577759 0.581369 0.585561 0.589121 0.593500 0.613527 0.618518 0.624705 0.637515 0.670936 0.674333 0.687683 0.693268 0.705238 0.731567 0.736634 0.763174 0.768671 0.771345 0.778309 0.795792 0.801339 0.805774 0.818228 0.824535 0.830270 0.841580 0.847970 0.884552 0.891818 0.897282 0.902686 0.923945 0.926890 0.934320 0.945408 0.947740 0.961983 0.977539 0.983335 1.000010 1.015299 1.023340 1.061801 1.078045 1.097402 1.104120 1.115362 1.129743 1.159490 1.182373 1.191962 1.254528 1.280606 1.291710 1.340064 1.354058 1.383178 1.399160 1.446611 1.461296 1.520964 1.660277 1.677564 1.734312 5.030083 5.046655 5.090689 7.351735 22.223298 22.279476 22.407940 22.467479 22.510966 22.529477 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2S 35 H 1S 2S 36 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74104 1.22736 0.97785 1.00503 1.14640 0.58600 1.79833 1.79708 1.79521 0.20918 0.20748 0.21012 0.71473 0.71721 0.66938 0.51965 0.25787 0.47391 1.13227 0.85942 0.94124 0.90469 1.10331 1.08415 1.26301 0.30396 0.26764 0.46362 1.13287 0.85890 0.97976 1.01375 1.23343 0.85412 1.17365 0.50507 0.31410 0.47643 1.13287 0.85889 0.98039 1.01394 1.18987 0.91335 1.15686 0.48027 0.34492 0.46416 1.13256 0.85913 0.97744 0.86856 1.19097 1.19481 0.97188 0.33759 0.33668 0.35646 1.13253 0.85915 0.97585 0.86336 1.29307 1.05604 1.02393 0.41627 0.23243 0.37747 1.15912 0.83110 0.82291 0.75773 0.97663 1.00183 1.14784 0.13979 0.16565 0.47095 1.15966 0.83076 0.85770 0.86526 1.12759 0.97156 0.87631 0.50631 0.21331 0.30836 1.17431 0.81383 0.75198 0.45835 0.91750 0.90919 0.79906 -0.12575 -0.12463 0.24650 1.17443 0.81391 0.75005 0.58677 0.77701 0.94812 0.85391 -0.07660 -0.00846 0.24611 1.17441 0.81409 0.76876 0.30317 0.81435 0.95632 0.79638 -0.11839 -0.22931 0.19595 1.17444 0.81374 0.77331 0.34307 0.74568 0.95898 0.82834 0.04344 -0.11418 0.19950 1.17449 0.81371 0.77713 0.38221 0.94283 0.75705 0.81951 -0.01737 -0.05208 0.22206 1.17439 0.81400 0.75466 0.56293 0.93416 0.93640 0.74246 0.01930 0.07339 0.21220 1.17438 0.81406 0.75579 0.53774 0.91511 0.95161 0.74901 -0.03669 0.13347 0.20850 1.17435 0.81406 0.75338 0.56086 0.91096 0.95138 0.76166 0.00539 0.15590 0.22904 1.17434 0.81408 0.74780 0.56351 0.92221 0.91400 0.79084 0.14564 0.10805 0.25540 1.17452 0.81387 0.78415 0.30955 0.89773 0.89387 0.71697 0.04657 0.03864 0.18209 1.17434 0.81397 0.75199 0.57255 0.90848 0.96449 0.75687 0.01462 0.17959 0.22467 1.17446 0.81399 0.78579 0.24371 0.89481 0.85141 0.76355 0.11704 0.06965 0.16280 1.17440 0.81400 0.75621 0.56902 0.93283 0.94456 0.72926 0.13248 0.08416 0.20974 1.17433 0.81409 0.75027 0.54223 0.94258 0.90860 0.78201 0.10265 0.10246 0.24236 1.17440 0.81414 0.75474 0.54165 0.94114 0.91475 0.75209 0.12426 -0.01540 0.23855 1.17444 0.81413 0.75963 0.53701 0.90871 0.94972 0.73619 -0.04160 0.13040 0.23334 0.50652 0.21007 0.50648 0.20818 0.50311 0.17777 0.51357 0.24926 0.48570 0.16370 0.50015 0.20001 0.50798 0.20711 0.51095 0.23138 0.51398 0.24286 0.51401 0.24355 0.48576 0.17796 0.48584 0.17863 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 S O O O O O N N 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 0.946165 -0.323324 -0.542064 -0.535531 -0.226075 -0.230110 -0.473546 -0.716809 0.179663 -0.065237 0.524261 0.233700 0.180461 -0.223900 -0.202975 -0.316988 -0.435862 0.142042 -0.361567 0.122782 -0.346663 -0.361585 -0.240343 -0.201966 0.283410 0.285338 0.319119 0.237170 0.350606 0.299842 0.284907 0.257670 0.243163 0.242435 0.336281 0.335529 0.00000 1.28456088e+00 2.39009940e+00 1.12571245e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2650 6.0750 2.8613 7.4668 -164.9660 -148.2941 -150.8256 25.9061 -24.5977 1.6726 -10.2708 6.4011 3.8697 25.9061 -24.5977 1.6726 350.7895 46.0240 -9.4138 63.2353 115.7420 196.9963 46.4079 -11.2577 7.3851 -12.5558 -18379.1978 -1870.7931 -322.4742 1025.0296 -1513.2730 414.4785 7.7432 67.2275 -5.8077 -3571.1808 -3115.8953 -384.4880 87.9816 -48.1145 -1.3986 0 -1498.9886433 7.237E-9 9.211E-5 -7.6360799,4.7590761,2.8770038,19.2605819,-18.2877639,1.2435434 C01 [X(C16H12N2O5S1)] 1.2845609 2.3900994 1.1257124 @ -0.000365644 0.000099285 0.000002511 -0.000073982 0.000041495 0.000004430 0.000027582 -0.000049609 0.000071919 0.000004692 -0.000020286 0.000006908 0.000010969 -0.000034556 0.000020294 -0.000025519 -0.000015331 0.000134861 0.000108412 -0.000111442 0.000067679 0.000066848 0.000085710 -0.000163605 -0.000032058 0.000044775 0.000015673 0.000522388 -0.000053906 -0.000047392 -0.000208716 0.000082661 0.000019434 0.000117992 -0.000075638 -0.000003290 -0.000055130 0.000000486 0.000101032 -0.000194513 -0.000033512 0.000012787 -0.000182858 0.000003144 0.000065405 0.000221196 0.000072138 0.000018535 0.000110248 -0.000066534 -0.000017542 -0.000004874 0.000073236 -0.000053949 -0.000033993 -0.000083568 0.000021410 0.000081950 0.000058298 -0.000327720 0.000009261 -0.000065909 0.000004921 -0.000009020 -0.000001663 -0.000003736 -0.000004665 -0.000017441 -0.000000637 -0.000024870 0.000033015 0.000002070 0.000004280 0.000013598 -0.000006054 0.000022745 0.000003785 -0.000006472 -0.000034630 -0.000007748 -0.000026865 0.000003491 -0.000004208 -0.000008060 -0.000009923 0.000016498 0.000017793 0.000005024 0.000013339 -0.000002233 -0.000001239 0.000015419 0.000000564 0.000004500 0.000009037 0.000000973 0.000009753 -0.000001111 0.000000163 0.000010434 -0.000009065 0.000000918 -0.000073552 0.000011097 0.000020673 -0.000006577 -0.000025487 0.000056605 332.2465999999998 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,19,11,10,9,18,12,13,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s1;s7;s2s9;s2;s10;s10;s11s14;s11s15;s5s9;s13s18;s6s7s13;s9;s12;s21;s22s23;s14;s15;s16;s17;s7;s19;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000019703 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H12N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2465999999998 0 1 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,19,11,10,9,18,12,13,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s1;s7;s2s9;s2;s10;s10;s11s14;s11s15;s5s9;s13s18;s6s7s13;s9;s12;s21;s22s23;s14;s15;s16;s17;s7;s19;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32319.inp" -scrdir="/scratch/" chk=000019703-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 000019703 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000507 0.000092 0.148483 0.028834 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.400004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.1068768734 272 636 272 89 89 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 36 36 36 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 0 332.2465999999998 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,19,11,10,9,18,12,13,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s1;s7;s2s9;s2;s10;s10;s11s14;s11s15;s5s9;s13s18;s6s7s13;s9;s12;s21;s22s23;s14;s15;s16;s17;s7;s19;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.621544 0.000000 1.630039 9.090569 0.000000 1.628573 9.375870 2.873545 0.000000 11.999005 4.187971 12.764549 12.388944 0.000000 7.055687 3.607087 8.079808 7.266227 5.200181 0.000000 6.073855 2.629030 6.719903 6.763688 6.069751 2.364217 0.000000 1.843793 9.250848 2.777762 2.787615 12.572374 7.685020 6.764544 0.000000 11.041914 2.468925 11.551786 11.706165 2.427742 5.140279 4.978789 11.636966 0.000000 1.874531 6.760107 2.828558 2.833601 10.146427 5.306015 4.199740 2.920728 9.170882 0.000000 4.659120 4.015358 5.371035 5.381182 7.415747 3.003886 1.416402 5.410582 6.394019 2.784714 0.000000 9.987080 1.416368 10.378695 10.776147 3.699684 4.822526 4.042359 10.594808 1.419214 8.136746 5.416495 0.000000 8.443033 1.404248 9.138833 8.986773 3.647378 2.411572 2.427357 9.070855 2.820332 6.572941 3.803203 2.424786 0.000000 2.830068 6.389923 4.086966 3.109922 9.343348 4.267734 3.762523 3.689730 8.671636 1.403074 2.446177 7.804541 5.924330 0.000000 2.821713 6.050301 3.079323 4.079666 9.791019 5.401669 3.721747 3.695372 8.515627 1.404553 2.456401 7.351177 6.145500 2.470108 0.000000 4.144925 5.083494 5.218453 4.495838 7.936201 2.911755 2.492885 4.906465 7.300751 2.420347 1.423479 6.499041 4.529658 1.408942 2.852120 0.000000 4.129499 4.647400 4.464591 5.205013 8.458170 4.404219 2.422833 4.902779 7.114492 2.407172 1.423861 5.946360 4.812601 2.831513 1.405593 2.467759 0.000000 10.917853 2.915590 11.614961 11.400257 1.272416 4.373215 4.906382 11.507911 1.491905 9.051030 6.286675 2.531742 2.483843 8.339924 8.614172 6.932487 7.259302 0.000000 9.588630 2.439495 10.378330 10.000143 2.410590 2.903453 3.713699 10.190623 2.491737 7.738034 5.023047 2.831607 1.369931 6.943398 7.428402 5.534758 6.130320 1.470663 0.000000 7.057808 2.436489 7.873982 7.523457 4.941382 1.265696 1.391543 7.710015 4.322464 5.207004 2.524945 3.754381 1.506322 4.452120 4.970189 3.047196 3.758841 3.889800 2.531482 0.000000 12.365337 3.744346 12.800692 13.076380 2.916653 6.551103 6.333253 12.947530 1.419673 10.501618 7.741074 2.433693 4.238963 10.057785 9.771546 8.698120 8.365956 2.536285 3.816196 5.738790 0.000000 10.378937 2.403997 10.568594 11.321775 4.902806 6.006387 4.783259 10.974760 2.478485 8.591715 6.031695 1.409703 3.689097 8.476358 7.618001 7.273380 6.251987 3.839690 4.239072 4.836428 2.841350 0.000000 12.699041 4.217472 12.971543 13.543866 4.319885 7.468404 6.837341 13.275488 2.453421 10.871552 8.193445 2.801777 5.067617 10.599271 9.987922 9.300728 8.598421 3.824691 4.943265 6.501740 1.404889 2.457637 0.000000 11.773115 3.692657 11.921001 12.726246 5.138657 7.232742 6.171773 12.351935 2.839409 9.994789 7.437178 2.420308 4.844287 9.880716 8.998744 8.664367 7.644043 4.331232 5.109624 6.120482 2.448722 1.407812 1.421961 0.000000 2.941629 7.265582 4.415536 2.656671 9.906773 4.720183 4.667721 3.716019 9.452364 2.172613 3.446161 8.680848 6.653463 1.094575 3.452910 2.182393 3.925549 8.986371 7.546668 5.150120 10.858108 9.436388 11.482522 10.833139 0.000000 2.928359 6.734198 2.609771 4.395526 10.638696 6.445517 4.609090 3.726234 9.198708 2.174565 3.458264 7.953863 6.996333 3.452971 1.094224 3.945795 2.187840 9.429243 8.318066 5.924096 10.387546 8.046522 10.473979 9.384533 4.341952 0.000000 5.010914 5.083530 6.197301 5.100495 7.380239 2.189537 2.739434 5.700484 7.070894 3.418858 2.179526 6.464497 4.250656 2.180923 3.942954 1.090954 3.452580 6.491332 5.037350 2.754976 8.489325 7.414615 9.241128 8.763477 2.530728 5.036650 0.000000 4.988465 4.292215 5.051001 6.177010 8.347321 4.912203 2.636040 5.695341 6.734305 3.404865 2.189185 5.452491 4.775679 3.928036 2.166847 3.460723 1.096552 7.100635 6.141815 4.025099 7.884530 5.538094 7.956722 6.893132 5.021997 2.519452 4.357053 0.000000 6.565032 2.094892 7.001787 7.417528 6.035785 3.225056 1.025631 7.239903 4.561896 4.722783 2.090725 3.423622 2.472677 4.536630 3.955466 3.388757 2.552721 4.796277 3.842485 2.048359 5.824689 3.941605 6.151064 5.347938 5.517055 4.664155 3.751341 2.314746 0.000000 9.602406 3.409944 10.531166 9.850274 2.704523 2.592338 4.088361 10.190025 3.498931 7.804145 5.235126 3.923467 2.120063 6.846254 7.690217 5.464800 6.488664 2.224709 1.092784 2.731775 4.736660 5.329647 5.946720 6.189873 7.305370 8.655601 4.777372 6.671662 4.457903 0.000000 13.191794 4.618182 13.701682 13.823733 2.577494 7.030102 7.122282 13.766429 2.155001 11.319389 8.538634 3.414581 4.867410 10.779711 10.668080 9.393326 9.265580 2.712085 4.157889 6.369112 1.095023 3.935934 2.191997 3.455382 11.518937 11.333810 9.079222 8.850751 6.712976 4.909265 0.000000 9.709353 2.608103 9.777401 10.750731 5.848143 6.121738 4.510811 10.305705 3.461088 7.985556 5.601770 2.172915 4.008839 8.032832 6.904376 6.938261 5.592875 4.704322 4.838974 4.878839 3.935013 1.093833 3.458882 2.189893 9.047083 7.225421 7.236951 4.762822 3.550086 5.898504 5.029382 0.000000 13.766272 5.311714 14.003388 14.627396 4.993444 8.531082 7.929973 14.333312 3.445316 11.946676 9.281339 3.896183 6.140043 11.691336 11.037591 10.395059 9.655176 4.706197 5.929245 7.586857 2.171922 3.444515 1.094433 2.182993 12.576874 11.490703 10.330297 8.979799 7.230572 6.891089 2.535936 4.360913 0.000000 12.224899 4.568798 12.241990 13.265743 6.213985 8.163432 6.897351 12.790563 3.934330 10.506029 8.077212 3.414537 5.812055 10.519643 9.414184 9.372178 8.112876 5.426160 6.172699 7.003186 3.439149 2.167157 2.185629 1.094928 11.512897 9.684711 9.565512 7.260802 5.996182 7.258770 4.363583 2.520629 2.512651 0.000000 2.372170 9.796600 2.677321 3.477051 13.286442 8.517377 7.395146 1.033879 12.210166 3.586641 6.061474 11.099946 9.739795 4.559698 4.079424 5.730964 5.349561 12.183617 10.912862 8.436445 13.480404 11.364245 13.714988 12.717728 4.685013 3.828783 6.594160 6.001892 7.760483 10.984449 14.342141 10.623251 14.752662 13.078226 0.000000 2.375529 9.905853 3.497994 2.692019 13.017254 8.016315 7.370977 1.033853 12.244981 3.559980 6.022063 11.273420 9.602865 4.034973 4.544744 5.307755 5.697468 12.007735 10.646210 8.192137 13.584818 11.741685 13.990753 13.127288 3.776532 4.685484 5.959810 6.564564 7.941290 10.546483 14.357984 11.125691 15.059162 13.615310 1.725796 0.000000 C16H12N2O5S 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 0 332.2465999999998 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,19,11,10,9,18,12,13,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s1;s7;s2s9;s2;s10;s10;s11s14;s11s15;s5s9;s13s18;s6s7s13;s9;s12;s21;s22s23;s14;s15;s16;s17;s7;s19;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6617789 0.0696806 0.0640478 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= 14878 NPrTT= 76784 LenC2= 11214 LenP2D= 35096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1498.19203725055 -1496.81507466992 1.376962580623 -1496.55226702789 0.262807642031 -1495.73004344010 0.822223587792 -1495.73003018923 0.000013250872 -1458.97223763560 36.757792553627 -1485.34125376217 -26.369016126569 -1491.81604030542 -6.474786543249 -1497.68811922468 -5.872078919262 -1498.74305117188 -1.054931947196 -1498.09812809660 0.644923075274 -1498.73923593691 -0.641107840308 -1498.96058478284 -0.221348845934 -1498.97963226453 -0.019047481681 -1498.98762435734 -0.007992092815 -1498.98848234623 -0.000857988886 -1498.98857087839 -0.000088532167 -1498.98859191932 -0.000021040923 -1498.98859523280 -0.000003313481 -1498.98860111139 -0.000005878593 -1498.98861257341 -0.000011462023 -1498.98861589302 -0.000003319602 -1498.98861618272 -0.000000289701 -1498.98861621023 -0.000000027508 -1498.98861621266 -0.000000002433 -1498.98861621333 -0.000000000667 -1498.98861621370 -0.000000000374 -1498.98861621373 -0.000000000031 -1498.98861621375 -0.000000000015 -1498.98861621 29 1.492868210788e+03 -7.445307459744e+03 2.488343755869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244282 IEndB= 244282 NGot= 402653184 MDV= 402499799 LenX= 402499799 LenY= 402425374 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652548 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= 640000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 9.66D+02 1.37D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.67D+02 4.30D+00. 108 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.24D+00 1.61D-01. 108 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.60D-03 4.21D-03. 100 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 5.17D-07 5.97D-05. 26 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 5.04D-11 7.77D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 5.85D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 561 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.884 -9.220 250.716 -3.032 -0.109 106.336 677.017 -77.864 655.385 9.337 -1.475 193.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4439.300S 2017-04-27T08:54:57.000+02:00 -88.31635 -18.87381 -18.77645 -18.77398 -18.77383 -18.76035 -14.07937 -14.03752 -10.04908 -10.02296 -10.01586 -10.00630 -9.99423 -9.96971 -9.95285 -9.95036 -9.94912 -9.94861 -9.94824 -9.94695 -9.94470 -9.94059 -9.94026 -9.93645 -7.90711 -5.92674 -5.92568 -5.92416 -1.05600 -0.98989 -0.98760 -0.95391 -0.90329 -0.89159 -0.82542 -0.82277 -0.81599 -0.77209 -0.74233 -0.72566 -0.71841 -0.71539 -0.66834 -0.63508 -0.61770 -0.60825 -0.58846 -0.57489 -0.55195 -0.53518 -0.53075 -0.50902 -0.49835 -0.48405 -0.48326 -0.45830 -0.45422 -0.45202 -0.44936 -0.43995 -0.42850 -0.42393 -0.41472 -0.41403 -0.40552 -0.39784 -0.39465 -0.38542 -0.37636 -0.37251 -0.37123 -0.36659 -0.35325 -0.34712 -0.34511 -0.33318 -0.31345 -0.28041 -0.27598 -0.26524 -0.26269 -0.26048 -0.25073 -0.24879 -0.24730 -0.24554 -0.24124 -0.23029 -0.21722 -0.13530 -0.09715 -0.09053 -0.07917 -0.07404 -0.06801 -0.03303 -0.01337 -0.00956 0.00293 0.01192 0.02387 0.04769 0.05177 0.07167 0.07469 0.08221 0.09389 0.10407 0.11056 0.11122 0.11770 0.12403 0.12736 0.13292 0.13943 0.14797 0.15790 0.16804 0.16988 0.18073 0.18621 0.19974 0.20326 0.21867 0.22029 0.23225 0.23660 0.24036 0.25098 0.25432 0.25701 0.26359 0.27056 0.27600 0.28486 0.29002 0.29464 0.30030 0.30647 0.31308 0.31499 0.31718 0.32107 0.32920 0.33241 0.33395 0.33675 0.34221 0.34834 0.36046 0.36456 0.36773 0.37206 0.37557 0.37675 0.38482 0.39222 0.39429 0.39910 0.40863 0.41568 0.42124 0.42323 0.42615 0.43198 0.43767 0.45207 0.46267 0.46846 0.48013 0.49434 0.50117 0.50341 0.51845 0.52858 0.54038 0.54320 0.55179 0.56412 0.57776 0.58137 0.58556 0.58912 0.59350 0.61353 0.61851 0.62471 0.63751 0.67094 0.67434 0.68768 0.69326 0.70524 0.73155 0.73664 0.76317 0.76867 0.77135 0.77831 0.79580 0.80135 0.80578 0.81823 0.82453 0.83027 0.84158 0.84798 0.88455 0.89182 0.89728 0.90269 0.92395 0.92689 0.93433 0.94541 0.94774 0.96199 0.97755 0.98334 1.00001 1.01531 1.02334 1.06181 1.07805 1.09741 1.10412 1.11537 1.12975 1.15949 1.18238 1.19196 1.25453 1.28061 1.29171 1.34007 1.35406 1.38318 1.39916 1.44661 1.46129 1.52096 1.66028 1.67756 1.73432 5.03008 5.04666 5.09069 7.35173 22.22330 22.27948 22.40794 22.46748 22.51097 22.52948 22.53982 22.54119 22.57444 22.59364 22.63560 22.64261 22.68187 22.70160 22.74122 22.74435 31.37359 31.47401 41.42395 41.43269 41.47806 41.52733 41.54635 191.59266 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 S O O O O O N N 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 0.946183 -0.323344 -0.542073 -0.535533 -0.226079 -0.230128 -0.473613 -0.716808 0.179658 -0.065179 0.524236 0.233736 0.180535 -0.223915 -0.203051 -0.316951 -0.435848 0.142033 -0.361573 0.122823 -0.346648 -0.361602 -0.240347 -0.201988 0.283417 0.285357 0.319101 0.237168 0.350626 0.299836 0.284898 0.257669 0.243159 0.242436 0.336279 0.335527 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 O O O N N C C C C C C C C C C C C C C C C 0.946183 -0.323344 -0.542073 -0.535533 -0.226079 -0.230128 -0.122987 -0.045002 0.179658 -0.065179 0.524236 0.233736 0.180535 0.059502 0.082306 0.002150 -0.198680 0.142033 -0.061737 0.122823 -0.061750 -0.103933 0.002813 0.040448 0.00000 1.23191415e+00 2.42037441e+00 1.11975410e+00 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