Gaussian 09 GINC-KIMIK2064 CBGUSER 000276796 EM64L-G09RevD.01 21-Mar-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 354.3034999999998 0 1 AuxInfo=1/0/N:19,20,15,16,24,23,17,13,14,18,21,22,11,12,9,7,10,8,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2,20.1,21.1,22.1/rA:35SSO1O1O1NN2NN2N2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;s1;;;s7;s8;;;s1;s7;s13;s13;s9;s10s11s14;s15s17;s16s17;s5s8s14;s2s6s12;s2;s12s23;s14;s15;s16;s19;s20;s6;s8;s11;s11;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32083.inp" -scrdir="/scratch/" chk=000276796.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276796 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 32 32 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 20 23 23 24 3 4 6 13 22 23 21 22 30 9 14 10 21 31 17 18 18 32 33 22 24 15 16 18 21 25 19 26 20 27 19 20 28 29 24 34 35 1.4472 1.4339 1.7645 1.712 1.793 1.7429 1.2009 1.3736 1.0314 1.2429 1.4795 1.3921 1.4131 1.0154 1.4436 1.3322 1.397 1.018 1.0146 1.334 1.4112 1.4007 1.403 1.538 1.5645 1.1247 1.3972 1.1004 1.3925 1.0981 1.4034 1.4077 1.0888 1.0909 1.3621 1.0748 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 22 1 1 22 9 10 10 21 7 8 18 18 32 22 1 1 15 7 7 7 18 18 21 13 13 19 13 13 20 9 9 19 10 10 11 15 15 17 16 16 17 5 5 8 2 2 6 2 2 24 12 12 23 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 10 11 11 11 12 13 13 13 14 14 14 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 6 13 6 13 13 23 22 30 30 14 21 31 31 17 18 32 33 33 24 15 16 16 18 21 25 21 25 25 19 26 26 20 27 27 19 20 20 11 14 14 17 28 28 17 29 29 8 14 14 6 12 12 24 34 34 23 35 35 120.5133 99.4741 110.2395 108.2854 111.4347 105.1371 89.8167 123.7454 118.621 117.2743 115.3275 114.3446 117.7441 127.5417 119.856 108.1559 115.0539 114.9067 112.0199 111.0147 120.1954 119.5654 120.2354 109.9545 110.5191 115.4553 100.8086 110.55 108.5569 120.2351 120.2314 119.5326 120.3912 120.0507 119.5573 118.9769 119.149 121.4459 125.2553 112.2949 122.0415 118.8902 120.2465 120.8628 118.8012 120.7202 120.4771 126.2143 129.5246 104.2096 121.3945 112.6706 125.9276 110.0433 121.2819 128.6744 116.4522 116.7322 126.8156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 6 6 23 23 22 22 1 1 30 30 14 9 9 9 21 31 10 10 31 31 7 7 8 8 32 32 33 33 24 24 22 22 1 1 16 16 1 1 15 15 7 7 21 21 25 25 7 7 18 18 25 25 13 13 26 26 13 13 27 27 9 9 20 20 9 9 19 19 2 2 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 6 6 6 6 6 6 13 13 13 13 13 13 22 22 23 23 22 22 22 22 9 14 14 14 10 10 21 21 21 21 17 17 18 18 18 18 18 18 22 22 24 24 15 15 15 15 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 22 30 22 30 22 30 15 16 15 16 15 16 6 12 24 34 2 12 2 12 17 18 21 25 18 18 5 14 5 14 19 20 11 14 10 14 10 14 2 6 23 35 19 26 19 26 20 27 20 27 10 11 10 11 10 11 5 8 5 8 5 8 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 12 35 12 35 173.537 -13.5422 -59.7879 113.133 59.4277 -127.6515 164.1706 -15.118 27.6087 -151.6799 -89.4808 91.2306 179.195 0.1238 0.1845 179.9777 172.1238 -8.9346 -0.8852 178.0563 178.5794 149.4942 -100.0854 23.5905 -2.9832 -176.5345 -177.9829 4.429 -5.1846 177.2272 99.4806 -87.918 -172.7296 0.0278 -13.6803 174.2292 -146.0071 41.9023 -0.3865 -179.4074 0.5587 -179.4297 -179.5127 0.8316 -0.2289 -179.8846 179.6199 -0.0493 0.3316 -179.3376 119.1345 -67.8412 2.4576 175.4819 -112.2244 60.7999 62.4038 -120.1191 178.6625 -3.8603 -65.1663 112.3109 0.1164 179.8729 179.7745 -0.469 -0.3164 -179.8724 179.3545 -0.2015 172.318 -7.437 -0.1069 -179.8619 -172.2054 7.3517 0.2067 179.7639 -0.457 179.5302 179.7694 -0.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 188 210 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 35 35 35 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= 15225 NPrTT= 77563 LenC2= 11838 LenP2D= 36216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.28D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00356 0.00471 0.00578 0.00681 0.00929 0.01058 0.01201 0.01275 0.01478 0.01609 0.01795 0.01869 0.01924 0.01968 0.02024 0.02042 0.02083 0.02097 0.02123 0.02144 0.02152 0.02217 0.02330 0.02771 0.03035 0.04461 0.05929 0.06021 0.06428 0.07345 0.08313 0.09816 0.10798 0.11809 0.12103 0.13037 0.14627 0.15533 0.15807 0.15944 0.15976 0.15998 0.16002 0.16012 0.16043 0.17230 0.19379 0.20759 0.21874 0.22500 0.22722 0.23097 0.23358 0.23930 0.24154 0.24311 0.24808 0.24962 0.24996 0.25287 0.26076 0.26644 0.26912 0.28169 0.28872 0.30302 0.31407 0.31918 0.33834 0.33904 0.34462 0.34905 0.34978 0.35139 0.36664 0.40899 0.41060 0.41692 0.42249 0.42752 0.43901 0.44175 0.44700 0.44809 0.45096 0.45179 0.45906 0.46110 0.46584 0.47097 0.48485 0.50037 0.53822 0.56684 0.59507 0.83340 1.00028 1.02551 RFO step: Lambda=-3.80074205D-08. 1 2 3 0.00195419 0.00000124 0.00000000 0.00000071 0.00000006 0.00000006 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 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 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 3.08106 3.07038 3.89055 3.56029 3.56470 3.37051 2.36992 2.59417 1.95658 2.46179 2.78622 2.71671 2.61373 1.92400 2.72525 2.51556 2.59482 1.92438 1.91966 2.52601 2.61990 2.65344 2.65956 2.88035 2.98851 2.09682 2.66512 2.06864 2.65842 2.06872 2.68141 2.68888 2.06766 2.06700 2.63023 2.05587 2.06074 2.13113 1.84303 1.89008 1.89664 1.91519 1.74827 1.51761 1.99585 1.79040 2.02642 1.94547 2.02796 2.05755 2.19744 1.99349 1.83363 2.08547 2.09999 2.08283 1.96426 2.06242 2.04526 2.17540 1.96272 1.94538 1.94566 1.76054 1.96715 1.87251 2.04078 2.11287 2.12921 2.05397 2.09887 2.13030 2.00049 2.17365 2.10902 2.15509 1.99420 2.13368 2.10018 2.11373 2.06927 2.08695 2.11649 2.07973 2.24746 2.22897 1.80636 2.14788 1.96236 2.17260 1.94078 2.10529 2.23662 2.03831 2.07588 2.16864 -2.51439 -0.30519 -0.20024 2.00897 1.80695 -2.26704 -3.10390 0.05197 0.81435 -2.31296 -1.17872 1.97715 3.13008 -0.03863 0.04580 -3.06451 1.98189 -1.12929 -0.09880 3.07321 3.09774 2.49388 -1.82678 0.26510 -0.01343 -3.13294 -3.12355 0.04698 -0.00605 -3.11871 3.05786 -0.09129 3.13343 -0.03022 -0.03820 3.12717 -2.99403 0.17134 0.02044 3.13446 0.01694 3.13134 -3.11876 0.04955 0.00739 -3.10749 3.11684 -0.01440 -0.00945 -3.14069 2.12984 -1.03352 0.05551 -3.10784 -1.93598 1.18385 1.02676 -2.14335 3.11359 -0.05652 -1.10783 2.00525 -0.00653 3.13845 3.10809 -0.03013 0.01047 -3.12779 3.14151 0.00325 -3.14055 -0.00225 0.00829 -3.13660 3.13931 -0.00555 -0.01028 3.12805 -0.04761 3.12278 3.05975 -0.05305 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00028 -0.00008 0.00008 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 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-0.00013 -0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00024 -0.00005 0.00023 0.00039 -0.00019 0.00050 -0.00008 0.00052 -0.00006 -0.00061 -0.00047 -0.00057 -0.00043 -0.00049 -0.00035 0.00006 -0.00003 0.00001 -0.00008 0.00010 0.00006 -0.00019 -0.00022 -0.00011 -0.00002 -0.00001 0.00008 0.00005 0.00008 -0.00007 -0.00004 0.00002 0.00013 -0.00008 0.00003 3.08098 3.07034 3.89042 3.56020 3.56479 3.37054 2.36991 2.59411 1.95655 2.46172 2.78622 2.71675 2.61370 1.92400 2.72530 2.51559 2.59481 1.92439 1.91968 2.52605 2.61990 2.65342 2.65956 2.88028 2.98852 2.09681 2.66517 2.06858 2.65842 2.06871 2.68137 2.68889 2.06766 2.06700 2.63023 2.05588 2.06075 2.13139 1.84265 1.89013 1.89676 1.91500 1.74838 1.51762 1.99577 1.79029 2.02635 1.94536 2.02797 2.05745 2.19753 1.99345 1.83359 2.08540 2.10000 2.08279 1.96425 2.06242 2.04528 2.17539 1.96281 1.94525 1.94566 1.76055 1.96723 1.87247 2.04080 2.11293 2.12914 2.05396 2.09888 2.13029 2.00042 2.17372 2.10903 2.15501 1.99420 2.13374 2.10017 2.11367 2.06935 2.08696 2.11652 2.07970 2.24754 2.22891 1.80634 2.14789 1.96234 2.17260 1.94077 2.10511 2.23680 2.03835 2.07582 2.16866 -2.51432 -0.30533 -0.20002 2.00896 1.80705 -2.26715 -3.10586 0.05001 0.81216 -2.31515 -1.18103 1.97484 3.13025 -0.03864 0.04579 -3.06443 1.98111 -1.12987 -0.09931 3.07289 3.09750 2.49467 -1.82602 0.26571 -0.01340 -3.13262 -3.12313 0.04726 -0.00595 -3.11875 3.05738 -0.09188 3.13366 -0.03058 -0.03822 3.12779 -2.99344 0.17257 0.02046 3.13430 0.01692 3.13121 -3.11880 0.04956 0.00736 -3.10747 3.11680 -0.01416 -0.00950 -3.14046 2.13022 -1.03371 0.05601 -3.10792 -1.93547 1.18379 1.02615 -2.14382 3.11302 -0.05695 -1.10832 2.00490 -0.00647 3.13841 3.10810 -0.03020 0.01056 -3.12773 3.14132 0.00303 -3.14066 -0.00228 0.00828 -3.13652 3.13935 -0.00547 -0.01035 3.12801 -0.04759 3.12291 3.05967 -0.05301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.007749 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.651199e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 20 23 23 24 3 4 6 13 22 23 21 22 30 9 14 10 21 31 17 18 18 32 33 22 24 15 16 18 21 25 19 26 20 27 19 20 28 29 24 34 35 1.6304 1.6248 2.0588 1.884 1.8864 1.7836 1.2541 1.3728 1.0354 1.3027 1.4744 1.4376 1.3831 1.0181 1.4421 1.3312 1.3731 1.0183 1.0158 1.3367 1.3864 1.4041 1.4074 1.5242 1.5815 1.1096 1.4103 1.0947 1.4068 1.0947 1.4189 1.4229 1.0942 1.0938 1.3919 1.0879 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 22 1 1 22 9 10 10 21 7 8 18 18 32 22 1 1 15 7 7 7 18 18 21 13 13 19 13 13 20 9 9 19 10 10 11 15 15 17 16 16 17 5 5 8 2 2 6 2 2 24 12 12 23 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 10 11 11 11 12 13 13 13 14 14 14 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 6 13 6 13 13 23 22 30 30 14 21 31 31 17 18 32 33 33 24 15 16 16 18 21 25 21 25 25 19 26 26 20 27 27 19 20 20 11 14 14 17 28 28 17 29 29 8 14 14 6 12 12 24 34 34 23 35 35 122.1048 105.5978 108.2937 108.6695 109.7322 100.1684 86.9529 114.3536 102.5823 116.1053 111.467 116.1934 117.8889 125.904 114.2183 105.0592 119.4886 120.3205 119.3377 112.5437 118.1681 117.185 124.6413 112.4556 111.4623 111.4782 100.8716 112.7092 107.2872 116.9279 121.0587 121.995 117.6838 120.2564 122.057 114.6197 124.5409 120.8379 123.4775 114.259 122.2509 120.3316 121.1079 118.5602 119.5736 121.2661 119.16 128.7698 127.7106 103.4967 123.0647 112.4349 124.4806 111.1985 120.6242 128.1487 116.7868 118.9394 124.2538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 13 13 3 3 4 4 6 6 23 23 22 22 1 1 30 30 14 9 9 9 21 31 10 10 31 31 7 7 8 8 32 32 33 33 24 24 22 22 1 1 16 16 1 1 15 15 7 7 21 21 25 25 7 7 18 18 25 25 13 13 26 26 13 13 27 27 9 9 20 20 9 9 19 19 2 2 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 6 6 6 6 6 6 13 13 13 13 13 13 22 22 23 23 22 22 22 22 9 14 14 14 10 10 21 21 21 21 17 17 18 18 18 18 18 18 22 22 24 24 15 15 15 15 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 22 30 22 30 22 30 15 16 15 16 15 16 6 12 24 34 2 12 2 12 17 18 21 25 18 18 5 14 5 14 19 20 11 14 10 14 10 14 2 6 23 35 19 26 19 26 20 27 20 27 10 11 10 11 10 11 5 8 5 8 5 8 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 12 35 12 -144.064 -17.486 -11.4726 115.1053 103.5305 -129.8916 -177.8405 2.9779 46.6588 -132.5228 -67.5359 113.2824 179.3406 -2.2136 2.6243 -175.5832 113.5537 -64.7036 -5.661 176.0818 177.4872 142.889 -104.667 15.1891 -0.7693 -179.5044 -178.9663 2.6916 -0.3466 -178.6887 175.2023 -5.2305 179.5325 -1.7316 -2.1889 179.1738 -171.5455 9.8172 1.1712 179.5912 0.9706 179.4126 -178.6916 2.8388 0.4236 -178.046 178.5818 -0.8251 -0.5413 -179.9482 122.0306 -59.2161 3.1804 -178.0663 -110.9237 67.8296 58.8291 -122.8047 178.3957 -3.2381 -63.474 114.8922 -0.374 179.8198 178.0802 -1.726 0.5996 -179.2093 179.9951 0.1861 -179.9401 -0.1291 0.4751 -179.7139 179.869 -0.318 -0.5892 179.2238 -2.7276 178.9221 175.311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.3034999999998 AuxInfo=1/0/N:19,20,15,16,24,23,17,13,14,18,21,22,11,12,9,7,10,8,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2,20.1,21.1,22.1/rA:35SSO1O1O1NN2NN2N2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;s1;;;s7;s8;;;s1;s7;s13;s13;s9;s10s11s14;s15s17;s16s17;s5s8s14;s2s6s12;s2;s12s23;s14;s15;s16;s19;s20;s6;s8;s11;s11;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.444540 0.000000 1.447234 5.198288 0.000000 1.433871 4.869955 2.501547 0.000000 8.741353 10.786115 8.945367 9.644680 0.000000 1.764489 2.769089 2.459384 2.599425 9.382351 0.000000 6.718858 8.295749 7.357581 7.449233 3.113878 7.192869 0.000000 9.898556 11.108995 10.322883 10.764524 2.333244 10.243867 3.406799 0.000000 5.928306 8.111282 6.554717 6.573569 3.515148 6.663948 1.242864 4.399080 0.000000 10.013235 10.834116 10.611772 10.784362 3.503455 10.242699 3.408269 1.392095 4.541504 0.000000 9.229653 9.892506 10.113170 9.732426 4.899960 9.466944 3.137702 3.558337 4.066345 2.423792 0.000000 3.166420 2.615010 4.452377 3.327904 9.207775 2.411810 6.464908 9.627651 6.090490 9.314688 8.075225 0.000000 1.711953 5.032143 2.596054 2.604012 7.122937 2.760761 5.023080 8.239136 4.217773 8.353329 7.607278 3.213115 0.000000 8.135655 9.732128 8.737157 8.817212 2.506203 8.668711 1.479514 2.351569 2.303682 2.386366 2.568446 7.882268 6.427968 0.000000 2.702779 5.309053 3.870710 3.004934 7.038635 3.550757 4.532493 7.914159 3.724143 7.839905 6.742523 2.965807 1.400743 5.886756 0.000000 2.696178 5.785572 2.927783 3.835694 6.103156 3.561966 4.473947 7.410262 3.723596 7.719979 7.376250 4.304153 1.402987 5.833140 2.430976 0.000000 4.492475 6.862123 5.168653 5.192004 4.629666 5.245422 2.327052 5.613071 1.443623 5.730763 5.113545 4.844885 2.780577 3.665347 2.411646 2.410275 0.000000 9.074343 10.041842 9.783944 9.734346 3.576005 9.381612 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7.197091 12.551045 6.845891 8.516250 9.195835 13.543947 7.977273 9.440551 13.559468 3.598295 1.087922 2.234173 12.305135 5.894274 8.920591 8.072397 10.479087 5.295553 15.640392 14.121749 12.397607 0.000000 5.391237 3.687900 6.905350 4.845305 11.152564 4.508320 9.350879 12.558406 8.153850 12.674506 11.362444 2.138783 5.739118 10.365159 4.955700 7.113660 7.205198 11.468675 5.855464 7.756798 11.324243 3.267912 2.198883 1.090498 10.002960 3.896042 7.790725 5.725524 8.840115 5.316511 13.450075 12.240174 10.488890 2.678464 0.000000 0.5295118 0.0641248 0.0622957 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 15225 NPrTT= 77563 LenC2= 11192 LenP2D= 34133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.10D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 254 254 254 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1866.38360929492 -1865.50812509183 0.875484203088 -1866.48823908331 -0.980113991483 -1866.45768901717 0.030550066144 -1866.99938015963 -0.541691142459 -1867.01894061206 -0.019560452431 -1867.07955899368 -0.060618381619 -1867.08374876018 -0.004189766506 -1867.08446066110 -0.000711900913 -1867.08459358099 -0.000132919889 -1867.08461928709 -0.000025706108 -1867.08462180459 -0.000002517495 -1867.08454118442 0.000080620170 -1867.08454249438 -0.000001309959 -1867.08454175200 0.000000742379 -1867.08454464381 -0.000002891807 -1867.08454479310 -0.000000149297 -1867.08454479881 -0.000000005703 -1867.08454479910 -0.000000000296 -1867.08454479917 -0.000000000064 -1867.08454479917 -0.000000000001 -1867.08454480 21 1.862364785755e+03 -8.854615932098e+03 2.893829833749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253808 IEndB= 253808 NGot= 402653184 MDV= 402493579 LenX= 402493579 LenY= 402415854 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. 1.37527647e+00 -2.30479743e+00 1.82923018e-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 16 16 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.067443103 -0.087024588 -0.041114710 -0.023862709 -0.001586162 -0.036912635 -0.032549006 0.126288456 -0.130727785 -0.096935486 0.005502430 0.173018198 -0.015708244 0.070567635 -0.032200401 -0.009154475 -0.038490512 -0.022835629 0.025831872 -0.039142899 -0.023258166 -0.015251230 0.012738676 0.002470488 -0.031552940 0.040993460 0.025012664 -0.001127237 -0.026406548 0.019357000 0.000863010 0.001233831 -0.015979544 -0.001689377 -0.000893740 0.001185824 0.063471608 -0.005898810 0.011095675 0.007659378 -0.008771472 0.012058868 -0.009455655 -0.007126391 0.015589368 -0.008586053 0.006315535 -0.015232535 0.018263395 -0.001356551 -0.000640059 0.005606056 0.009459280 -0.002059910 -0.001597344 0.000612071 0.002672160 0.005328506 0.001038247 -0.001392923 0.026328064 -0.061533682 0.019384099 0.010506350 -0.004290681 0.016644296 0.003870291 -0.012421436 0.007668432 0.010852679 0.019491226 0.014408670 -0.006493975 -0.001942148 -0.008983360 0.001811546 0.001898706 -0.004993379 -0.000648080 -0.000970317 0.001787450 0.001564619 -0.000296481 0.002817887 0.001590281 0.001020871 -0.000491416 0.004776608 0.009145534 0.006857760 0.000532211 0.003461602 -0.001939632 0.007833538 -0.003663270 0.001436067 -0.008394392 0.003405448 0.005456569 -0.001262948 -0.007986434 -0.000942594 0.000136034 -0.003370884 0.000783202 0.173018198 0.033500976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1867.18360485264 -1867.18379580647 -0.000190953836 -1867.18378173014 0.000014076332 -1867.18379831705 -0.000016586904 -1867.18379564875 0.000002668296 -1867.18380048669 -0.000004837936 -1867.18391501947 -0.000114532789 -1867.18391756062 -0.000002541145 -1867.18391710977 0.000000450848 -1867.18391759622 -0.000000486450 -1867.18391760141 -0.000000005192 -1867.18391760200 -0.000000000584 -1867.18391760223 -0.000000000230 -1867.18391760225 -0.000000000020 -1867.18391760225 -0.000000000001 -1867.18391760 15 1.860388470449e+03 -8.663113815204e+03 2.800111829945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253808 IEndB= 253808 NGot= 402653184 MDV= 402493579 LenX= 402493579 LenY= 402415854 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302630 -88.142116 -18.788579 -18.787868 -18.761001 -14.071324 -14.070674 -14.067625 -14.058675 -14.043896 -14.038472 -14.030335 -10.023036 -10.016037 -10.000425 -9.979791 -9.970039 -9.969453 -9.960103 -9.957781 -9.950531 -9.947269 -9.943788 -9.942862 -7.894678 -7.743267 -5.914933 -5.912664 -5.911344 -5.764693 -5.760831 -5.755139 -0.986985 -0.986524 -0.969685 -0.941623 -0.921602 -0.899335 -0.870151 -0.849133 -0.826358 -0.772774 -0.757480 -0.753897 -0.721285 -0.718027 -0.680341 -0.663527 -0.618229 -0.593503 -0.576746 -0.573501 -0.568029 -0.543073 -0.527722 -0.516805 -0.500992 -0.484178 -0.479980 -0.461179 -0.457646 -0.453370 -0.447822 -0.437031 -0.429618 -0.419947 -0.414180 -0.410548 -0.404010 -0.394839 -0.394502 -0.384980 -0.379228 -0.371128 -0.352105 -0.348503 -0.346060 -0.340783 -0.333378 -0.295908 -0.287673 -0.281923 -0.272370 -0.268494 -0.266965 -0.266404 -0.266248 -0.259835 -0.255736 -0.250441 -0.223844 -0.215565 -0.209751 -0.191822 -0.149318 -0.136286 -0.077985 -0.072577 -0.068165 -0.060547 -0.041726 -0.037527 -0.014815 -0.007264 -0.001358 0.007098 0.025398 0.028434 0.059327 0.066032 0.076091 0.079158 0.086539 0.100598 0.106213 0.115757 0.125090 0.132002 0.134897 0.140259 0.141933 0.149218 0.165779 0.176367 0.178580 0.189757 0.208538 0.211359 0.220353 0.222795 0.240341 0.246284 0.250165 0.256671 0.260532 0.271397 0.276790 0.283078 0.283417 0.290486 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10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 0.74110 1.22726 0.97906 1.00396 1.15419 0.61416 1.79738 1.79667 1.79575 0.20928 0.21048 0.20808 0.70292 0.67852 0.69730 0.47545 0.53635 0.25477 0.74110 1.22727 0.97854 1.00718 1.10178 0.83812 1.79429 1.80452 1.79560 0.21105 0.20976 0.21055 0.65057 0.77792 0.67205 0.47789 0.78399 0.44307 1.13288 0.85886 0.98336 1.01286 1.24171 1.14763 0.86355 0.50388 0.46482 0.31546 1.13290 0.85885 0.98595 1.01746 1.12396 1.10565 1.01527 0.43066 0.42972 0.38388 1.13255 0.85913 0.98043 0.84618 1.19914 1.12114 1.04735 0.39318 0.30448 0.32347 1.15976 0.83045 0.86762 0.85241 1.11897 0.85780 0.94934 0.37038 0.31150 0.12197 1.16005 0.83000 0.90695 0.88778 0.88617 0.82472 1.09774 -0.02662 0.25743 0.23616 1.15925 0.83110 0.83757 0.70383 1.01835 0.97538 1.08287 0.21900 0.22269 0.34192 1.16003 0.82989 0.91130 0.86158 0.90606 0.81340 1.10330 0.00604 0.26098 0.22336 1.15999 0.83012 0.90485 0.78129 1.07418 0.81458 0.94901 0.24927 0.03287 0.25073 1.15903 0.83140 0.81842 0.72877 1.02718 1.00944 1.12246 0.25106 0.25315 0.40605 1.15976 0.83036 0.88947 0.73900 1.08957 0.90102 0.93419 0.25557 0.27007 -0.05417 1.17449 0.81386 0.75683 0.58870 0.78509 0.85459 0.91914 -0.05162 0.20182 0.00904 1.17428 0.81397 0.73872 0.62075 0.83311 0.89881 0.90948 0.03360 0.18314 0.18563 1.17439 0.81402 0.75860 0.54564 0.95394 0.77186 0.88882 0.07311 0.16948 0.01729 1.17438 0.81404 0.75462 0.56354 0.90262 0.77960 0.93328 -0.06709 0.21238 0.17824 1.17443 0.81401 0.77420 0.35685 0.85914 0.81184 0.90091 -0.01396 0.18159 -0.02347 1.17438 0.81420 0.77768 0.25491 0.87145 0.84576 0.83224 0.13464 -0.03052 0.13706 1.17441 0.81402 0.75884 0.56403 0.91010 0.76874 0.92335 0.03057 0.21852 0.17440 1.17438 0.81406 0.75611 0.54818 0.94006 0.77465 0.89555 0.07837 0.19815 0.07935 1.17454 0.81421 0.79268 0.21008 0.82692 0.86332 0.79533 0.10455 0.10642 0.11842 1.17454 0.81420 0.77685 0.43589 0.80774 0.83669 0.87654 0.14712 0.23018 0.02890 1.17446 0.81421 0.76416 0.59947 0.94321 0.84052 0.81014 0.19024 0.28315 0.05820 1.17443 0.81429 0.77483 0.40057 0.84638 0.80082 0.94217 0.10501 0.19574 0.09263 0.50036 0.20670 0.50196 0.19090 0.50497 0.20129 0.50919 0.22252 0.50698 0.20432 0.48801 0.19824 0.48678 0.16513 0.48708 0.17894 0.48959 0.17588 0.50404 0.22033 0.51060 0.22564 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 S S O O O N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H 0.917308 0.274740 -0.525020 -0.484306 -0.207061 -0.440190 -0.060385 -0.391952 -0.075947 -0.046876 -0.606955 -0.014826 -0.051946 -0.391476 -0.167142 -0.245592 0.164461 0.188203 -0.336985 -0.258871 0.193530 -0.128650 -0.477761 -0.146858 0.292944 0.307144 0.293745 0.268289 0.288702 0.313743 0.348090 0.333987 0.334526 0.275625 0.263762 0.00000 5.31454898e-01 -2.67732249e+00 -2.32565321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3508 -6.8051 -0.5911 6.9630 -135.3769 -155.2566 -152.0514 9.3399 -16.3177 -4.9132 12.1848 -7.6950 -4.4898 9.3399 -16.3177 -4.9132 154.6986 3.2721 17.1527 81.3136 -159.6787 28.2658 36.1678 -39.1553 -12.7058 6.8756 -16805.5828 -2196.7146 -1295.8761 -770.5360 -854.4620 -1741.5014 -26.4200 -644.8490 20.3582 -2964.5769 -3152.4575 -590.9655 -61.9738 -382.8573 -542.4789 0 -1867.1839176 9.134E-9 1.85E-5 9.0590698,-5.7210149,-3.3380549,6.9439527,-12.131815,-3.6528534 C01 [X(C12H11N7O3S2)] 0.5314549 -2.6773225 -0.2325653 @ -0.000040605 0.000040252 -0.000012942 -0.000004664 0.000003069 -0.000014092 0.000001774 -0.000035733 0.000030145 0.000029418 -0.000017180 -0.000020259 -0.000007681 -0.000013182 -0.000012204 0.000001776 -0.000003807 0.000003000 -0.000040636 -0.000007911 0.000018052 -0.000027181 0.000014181 0.000025697 0.000049384 0.000002017 0.000007736 0.000027521 -0.000015587 -0.000017628 0.000011021 -0.000001876 0.000022760 0.000018845 -0.000000023 0.000028296 0.000004038 -0.000009359 0.000018221 0.000025161 -0.000035253 0.000001668 -0.000035834 0.000017671 -0.000002858 0.000001115 -0.000008823 -0.000013973 -0.000011993 0.000015303 -0.000028960 -0.000045139 0.000019713 -0.000001081 0.000040793 -0.000005892 0.000001581 -0.000017181 0.000002616 -0.000000226 0.000015832 0.000022132 0.000005449 0.000001515 0.000013533 -0.000056859 0.000012353 -0.000000534 0.000051620 -0.000014416 0.000005888 -0.000012763 -0.000005654 0.000007172 0.000003072 0.000012699 -0.000003932 -0.000006331 0.000001796 -0.000000355 0.000000234 -0.000008052 0.000004018 0.000002297 0.000003799 -0.000003283 0.000000899 0.000003271 0.000001581 0.000012916 0.000008054 -0.000005242 -0.000009097 0.000006999 -0.000003902 0.000004496 -0.000008186 -0.000000417 -0.000009301 -0.000013995 -0.000000161 -0.000019165 0.000004056 0.000003306 -0.000000399 354.3034999999998 AuxInfo=1/0/N:19,20,15,16,24,23,17,13,14,18,21,22,11,12,9,7,10,8,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2,20.1,21.1,22.1/rA:35SSO1O1O1NN2NN2N2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;s1;;;s7;s8;;;s1;s7;s13;s13;s9;s10s11s14;s15s17;s16s17;s5s8s14;s2s6s12;s2;s12s23;s14;s15;s16;s19;s20;s6;s8;s11;s11;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000276796 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H11N7O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.3034999999998 0 1 AuxInfo=1/0/N:19,20,15,16,24,23,17,13,14,18,21,22,11,12,9,7,10,8,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2,20.1,21.1,22.1/rA:35SSO1O1O1NN2NN2N2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;s1;;;s7;s8;;;s1;s7;s13;s13;s9;s10s11s14;s15s17;s16s17;s5s8s14;s2s6s12;s2;s12s23;s14;s15;s16;s19;s20;s6;s8;s11;s11;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-934.inp" -scrdir="/scratch/" chk=000276796-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 000276796 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 32 32 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000101 0.000034 0.121901 0.029144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.885325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2135.4295630608 278 644 278 94 94 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 35 35 35 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 0 354.3034999999998 AuxInfo=1/0/N:19,20,15,16,24,23,17,13,14,18,21,22,11,12,9,7,10,8,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2,20.1,21.1,22.1/rA:35SSO1O1O1NN2NN2N2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;s1;;;s7;s8;;;s1;s7;s13;s13;s9;s10s11s14;s15s17;s16s17;s5s8s14;s2s6s12;s2;s12s23;s14;s15;s16;s19;s20;s6;s8;s11;s11;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.353761 0.000000 1.630426 5.198333 0.000000 1.624776 4.319990 2.848508 0.000000 8.836119 12.479620 9.325014 9.268060 0.000000 2.058789 2.875501 2.949919 3.003346 9.979626 0.000000 6.793746 10.191374 7.239156 7.641651 3.130267 7.542343 0.000000 9.999823 13.586932 10.277017 10.740600 2.378697 10.922042 3.415130 0.000000 6.084824 9.272473 6.794657 6.782617 3.568074 6.770809 1.302725 4.433172 0.000000 10.147773 13.541068 10.370479 11.058574 3.605451 10.848105 3.467474 1.437621 4.602044 0.000000 9.208070 12.095174 9.509331 10.284690 4.924991 9.490382 3.088471 3.532834 3.994054 2.382021 0.000000 3.440529 2.696242 4.894690 3.355151 10.135202 2.397702 8.018582 11.366811 6.953664 11.408300 10.066565 0.000000 1.884026 5.640425 2.852406 2.873408 7.071354 3.026170 4.941475 8.194028 4.201244 8.342115 7.440530 3.913412 0.000000 8.218719 11.487632 8.709772 8.989117 2.549520 8.911313 1.474404 2.331313 2.297130 2.400527 2.538185 9.208202 6.348829 0.000000 2.831744 5.743020 4.136856 3.294579 6.744545 3.491676 4.755255 8.028583 3.722351 8.218674 7.266891 3.473431 1.404139 6.010024 0.000000 2.820118 6.792048 3.054030 3.994193 6.430884 4.004266 4.188235 7.304829 3.798484 7.405494 6.630117 5.246632 1.407379 5.656847 2.489772 0.000000 4.646712 7.994330 5.376930 5.412091 4.623209 5.425670 2.306123 5.616639 1.442139 5.772972 5.014388 5.796073 2.762931 3.625208 2.454303 2.445297 0.000000 9.157837 12.358624 9.481742 10.099023 3.625275 9.713292 2.492767 2.198457 3.549048 1.331175 1.373121 10.213586 7.331398 1.524213 7.135191 6.488830 4.731973 0.000000 4.136815 7.024397 5.249793 4.636296 5.542453 4.739787 3.566891 6.790147 2.407930 6.989711 6.102534 4.623726 2.398800 4.703057 1.410323 2.844592 1.418942 5.895009 0.000000 4.131714 7.900140 4.455463 5.154680 5.165770 5.129244 2.785436 5.930824 2.536010 6.027985 5.343350 6.062786 2.408192 4.255351 2.860574 1.406775 1.422893 5.108734 2.471426 0.000000 8.945295 12.501946 9.364747 9.573179 1.254110 9.913029 2.526091 1.383123 3.307476 2.394820 3.727569 10.205562 7.121407 1.581451 6.847492 6.368059 4.511997 2.394469 5.588737 5.002102 0.000000 2.907581 1.886360 4.073585 3.170356 10.611830 1.372774 8.312496 11.705715 7.387065 11.678875 10.292361 1.336706 3.851610 9.606342 3.888863 5.050451 6.110961 10.503219 5.154700 6.074944 10.617311 0.000000 5.164869 1.783599 6.363459 4.770362 12.465447 3.879156 10.379927 13.730402 9.311296 13.753382 12.328911 2.366142 6.120918 11.557669 5.812464 7.431840 8.161038 12.541445 6.976986 8.365835 12.563307 2.526239 0.000000 4.651453 2.629418 6.072556 4.242498 11.222400 3.579953 9.236536 12.539953 8.111117 12.606396 11.246459 1.386391 5.247393 10.356720 4.701653 6.606291 7.032353 11.398491 5.771620 7.397052 11.343825 2.264917 1.391856 0.000000 8.462464 11.449817 9.137044 9.126723 2.888100 9.026590 2.145478 3.020182 2.382701 3.107311 2.951279 9.044773 6.579067 1.109589 6.007328 6.104518 3.821572 2.204596 4.619984 4.753392 2.185194 9.580194 11.356234 10.100655 0.000000 2.948984 5.067510 4.485744 3.008080 7.577612 3.291423 5.725703 8.963474 4.603517 9.169999 8.157515 2.604613 2.180812 6.898906 1.094679 3.472358 3.458601 8.058993 2.196210 3.954632 7.741602 3.294736 4.898737 3.714168 6.773325 0.000000 2.912822 6.975174 2.529982 4.216263 7.083847 4.191032 4.901491 7.814077 4.719678 7.879682 7.168335 5.815082 2.175256 6.366781 3.466304 1.094719 3.453269 7.055468 3.938622 2.193673 6.994594 5.386164 7.840435 7.171728 6.935331 4.353118 0.000000 5.017485 7.443668 6.251551 5.314899 5.525347 5.435008 3.858208 6.860651 2.566805 7.091116 6.204614 4.866903 3.407413 4.715769 2.186484 3.938185 2.166813 5.979032 1.094162 3.449766 5.613444 5.627107 7.142897 5.840288 4.377921 2.555802 5.032485 0.000000 5.004456 8.847383 5.049089 6.088354 4.847646 6.020734 2.497381 5.289881 2.783291 5.332649 4.835608 7.115654 3.415501 3.909702 3.953981 2.184651 2.176633 4.547735 3.453059 1.093810 4.547684 7.053630 9.399273 8.462681 4.631477 5.048227 2.555527 4.335751 0.000000 2.497866 2.933221 2.805955 3.546173 10.671421 1.035377 8.157709 11.500073 7.500582 11.370197 9.985113 3.287172 3.702986 9.558719 4.395072 4.447848 6.142530 10.263091 5.610962 5.654465 10.559191 2.051183 4.317089 4.310187 9.754068 4.293427 4.389625 6.372007 6.436151 0.000000 10.775888 14.473474 10.993705 11.475083 2.769743 11.795114 4.354743 1.018137 5.358253 2.114869 4.421676 12.263779 9.004654 3.331623 8.881014 8.079580 6.495603 3.143566 7.669356 6.738815 2.145055 12.594815 14.628357 13.436859 3.964428 9.818837 8.528608 7.747472 6.049238 12.358183 0.000000 9.996236 12.837754 10.197042 11.141903 5.695762 10.221777 4.029491 3.979321 4.991169 2.618553 1.018336 10.904162 8.278006 3.457816 8.180514 7.403238 5.952122 2.073426 7.061910 6.160188 4.456689 11.068026 13.134932 12.092739 3.893278 9.079560 7.850212 7.193508 5.565857 10.652859 4.732510 0.000000 8.509002 11.195154 8.878954 9.612067 5.269384 8.645077 2.910783 4.267153 3.578672 3.285358 1.015841 9.191073 6.770807 2.736658 6.557516 6.061945 4.461558 2.079845 5.443901 4.849695 4.175058 9.414311 11.419697 10.357501 2.992921 7.406925 6.651641 5.551405 4.495708 9.149611 5.220295 1.755741 0.000000 6.211727 2.518276 7.372118 5.715405 13.442963 4.934702 11.405202 14.739955 10.311658 14.766025 13.317213 3.406356 7.197091 12.551044 6.845890 8.516250 9.195834 13.543947 7.977272 9.440551 13.559468 3.598295 1.087922 2.234173 12.305134 5.894273 8.920590 8.072397 10.479087 5.295553 15.640392 14.121749 12.397606 0.000000 5.391238 3.687900 6.905350 4.845306 11.152564 4.508320 9.350879 12.558407 8.153851 12.674507 11.362445 2.138784 5.739119 10.365160 4.955701 7.113660 7.205198 11.468676 5.855465 7.756798 11.324244 3.267912 2.198882 1.090499 10.002960 3.896043 7.790726 5.725525 8.840116 5.316511 13.450076 12.240174 10.488890 2.678463 0.000000 C12H11N7O3S2 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 0 354.3034999999998 AuxInfo=1/0/N:19,20,15,16,24,23,17,13,14,18,21,22,11,12,9,7,10,8,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2,20.1,21.1,22.1/rA:35SSO1O1O1NN2NN2N2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;s1;;;s7;s8;;;s1;s7;s13;s13;s9;s10s11s14;s15s17;s16s17;s5s8s14;s2s6s12;s2;s12s23;s14;s15;s16;s19;s20;s6;s8;s11;s11;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5295118 0.0641248 0.0622957 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= 15225 NPrTT= 77563 LenC2= 11192 LenP2D= 34133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.10D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 253 254 254 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1866.42523650005 -1866.46244145951 -0.037204959460 -1864.78110827749 1.681333182023 -1864.95881110645 -0.177702828961 -1864.52619487445 0.432616232000 -1867.04018818098 -2.513993306526 -1866.95095278243 0.089235398544 -1867.11103962839 -0.160086845960 -1867.17844355305 -0.067403924659 -1867.18178350183 -0.003339948781 -1867.18362233543 -0.001838833593 -1867.18376924459 -0.000146909168 -1867.18381265429 -0.000043409694 -1867.18381540129 -0.000002747004 -1867.18383124008 -0.000015838786 -1867.18383837466 -0.000007134581 -1867.18387996416 -0.000041589497 -1867.18386670942 0.000013254730 -1867.18388315733 -0.000016447906 -1867.18388188458 0.000001272754 -1867.18388314521 -0.000001260632 -1867.18388435248 -0.000001207273 -1867.18388436611 -0.000000013624 -1867.18388436694 -0.000000000832 -1867.18388436704 -0.000000000104 -1867.18388436703 0.000000000012 -1867.18388436705 -0.000000000025 -1867.18388437 27 1.860388646705e+03 -8.663114340043e+03 2.800112245909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254260 IEndB= 254260 NGot= 402653184 MDV= 402493127 LenX= 402493127 LenY= 402415402 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652552 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= 620000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.63D+03 1.91D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 5.21D+02 5.07D+00. 105 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 4.01D+00 2.81D-01. 105 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 5.66D-03 9.41D-03. 101 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.20D-06 1.33D-04. 31 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.39D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 3.55D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 555 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.020 -45.415 213.568 -1.313 19.902 179.100 852.889 -170.298 585.849 -17.560 82.138 452.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4029.200S 2018-03-21T07:30:01.000+01:00 -88.30263 -88.14211 -18.78859 -18.78787 -18.76100 -14.07132 -14.07067 -14.06762 -14.05868 -14.04389 -14.03847 -14.03034 -10.02303 -10.01604 -10.00042 -9.97978 -9.97004 -9.96944 -9.96010 -9.95778 -9.95052 -9.94726 -9.94378 -9.94285 -7.89468 -7.74327 -5.91493 -5.91266 -5.91134 -5.76469 -5.76083 -5.75514 -0.98698 -0.98652 -0.96968 -0.94162 -0.92160 -0.89934 -0.87015 -0.84913 -0.82635 -0.77277 -0.75748 -0.75390 -0.72128 -0.71802 -0.68034 -0.66352 -0.61823 -0.59350 -0.57674 -0.57350 -0.56803 -0.54307 -0.52772 -0.51680 -0.50099 -0.48418 -0.47998 -0.46118 -0.45764 -0.45337 -0.44782 -0.43703 -0.42961 -0.41995 -0.41417 -0.41055 -0.40401 -0.39483 -0.39450 -0.38498 -0.37922 -0.37113 -0.35210 -0.34850 -0.34606 -0.34078 -0.33338 -0.29591 -0.28767 -0.28192 -0.27237 -0.26849 -0.26696 -0.26640 -0.26625 -0.25983 -0.25574 -0.25044 -0.22384 -0.21557 -0.20975 -0.19182 -0.14932 -0.13628 -0.07798 -0.07256 -0.06816 -0.06055 -0.04172 -0.03752 -0.01481 -0.00726 -0.00136 0.00709 0.02539 0.02843 0.05933 0.06603 0.07609 0.07916 0.08656 0.10060 0.10621 0.11576 0.12509 0.13201 0.13489 0.14026 0.14195 0.14922 0.16577 0.17637 0.17859 0.18978 0.20853 0.21139 0.22035 0.22280 0.24041 0.24631 0.25020 0.25672 0.26054 0.27141 0.27683 0.28312 0.28341 0.29054 0.30027 0.30839 0.31153 0.31487 0.31733 0.31832 0.32180 0.33416 0.33816 0.34767 0.35005 0.35123 0.35804 0.36180 0.37524 0.38333 0.38612 0.38715 0.39066 0.39172 0.40401 0.40526 0.41357 0.41896 0.42408 0.43355 0.43719 0.44706 0.45338 0.46143 0.46309 0.47527 0.48594 0.49217 0.49597 0.50400 0.52035 0.53009 0.53477 0.54308 0.55429 0.56754 0.57433 0.58120 0.58597 0.58892 0.59471 0.59937 0.60939 0.61603 0.61648 0.63091 0.63674 0.65505 0.66541 0.68347 0.69136 0.69633 0.70891 0.74445 0.74652 0.75930 0.77540 0.77912 0.78438 0.78962 0.79245 0.79580 0.80665 0.81560 0.83584 0.84616 0.84929 0.85777 0.88982 0.90142 0.90623 0.91417 0.92507 0.92862 0.94127 0.98044 0.99684 1.01998 1.02699 1.04212 1.06179 1.06242 1.10061 1.10374 1.18916 1.21885 1.24147 1.27647 1.27944 1.28929 1.33168 1.35695 1.37860 1.39973 1.42530 1.43320 1.45466 1.47226 1.56010 1.66910 5.05824 5.06177 5.06730 5.08410 5.12614 5.16854 7.32952 7.38284 22.24332 22.33721 22.37832 22.41356 22.46606 22.50822 22.54073 22.59164 22.59757 22.60234 22.67887 22.74501 31.38896 31.40515 31.43950 31.44766 31.48650 31.50185 31.54013 41.39727 41.42357 41.53170 191.57134 191.62933 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 S S O O O N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H 0.917277 0.274770 -0.525003 -0.484290 -0.207028 -0.440186 -0.060419 -0.391901 -0.075953 -0.046906 -0.607000 -0.014871 -0.051821 -0.391633 -0.167192 -0.245645 0.164691 0.188330 -0.337029 -0.258949 0.193474 -0.128601 -0.477805 -0.146856 0.292976 0.307134 0.293715 0.268300 0.288685 0.313747 0.348079 0.333989 0.334519 0.275649 0.263751 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 S O O O N N N N N N N C C C C C C C C C C C C 0.917277 0.274770 -0.525003 -0.484290 -0.207028 -0.126439 -0.060419 -0.043822 -0.075953 -0.046906 0.061509 -0.014871 -0.051821 -0.098658 0.139942 0.048070 0.164691 0.188330 -0.068729 0.029736 0.193474 -0.128601 -0.202156 0.116895 0.00000 2.90348061e-02 -2.04567777e+00 1.82179649e+00 4.82020152e+02 -4.54147460e+01 2.13567658e+02 -1.31307801e+00 1.99024165e+01 1.79100319e+02 -8.1009 -2.6453 -0.0016 -0.0010 -0.0008 1.1727 9.3057 19.5093 24.0416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4677 18.6448 23.8059 32.8278 39.9284 51.2125 57.7406 76.2721 85.0982 101.7910 127.3736 137.7319 174.3757 182.3862 189.1940 222.6864 262.3435 281.3020 286.6512 303.6988 316.7862 346.1142 359.3758 373.5570 382.5452 401.8961 413.7536 444.9450 455.1050 492.7615 499.0617 518.2737 535.4155 539.2243 558.7562 571.4606 592.2817 611.4828 624.2167 626.0571 636.4960 708.2449 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