Gaussian 09 GINC-KIMIK2071 CBGUSER 000270826 EM64L-G09RevD.01 16-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 283.2141031999998 0 1 AuxInfo=1/0/N:19,17,20,11,12,13,14,16,10,18,8,9,15,2,7,6,3,4,5,1/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7s16;s17;s18s19;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-333.inp" -scrdir="/scratch/" chk=000270826.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 000270826 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 19 16 16 16 14 14 12 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 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 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 (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 1 1 1 1 3 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 16 16 17 17 18 19 19 20 2 4 5 9 15 8 15 23 18 30 31 11 12 13 14 15 16 17 13 21 14 22 24 25 18 26 19 27 20 20 28 29 1.5859 1.4328 1.4339 1.7063 1.2091 1.4181 1.4259 1.0272 1.4092 1.0098 1.0094 1.4099 1.4176 1.4033 1.403 1.5027 1.3942 1.398 1.3899 1.0972 1.3891 1.0877 1.0982 1.098 1.4131 1.0883 1.4011 1.0875 1.4149 1.3918 1.0914 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 8 8 15 18 18 30 6 6 11 1 1 13 15 15 16 8 8 13 8 8 14 9 9 11 9 9 12 3 3 6 10 10 18 10 10 19 7 7 16 17 17 20 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 9 5 9 9 15 23 23 30 31 31 11 12 12 13 14 14 16 17 17 13 21 21 14 22 22 11 24 24 12 25 25 6 10 10 18 26 26 19 27 27 16 20 20 20 28 28 19 29 29 103.1442 103.0175 102.286 122.7722 111.5542 111.1652 126.4154 116.1929 117.3881 117.1236 117.0845 112.7146 122.5716 117.3677 120.0603 120.3364 120.0729 119.5891 118.4094 119.8422 121.7348 119.4927 120.353 120.1543 119.4511 120.7977 119.7512 120.7488 119.8963 119.3536 120.6568 119.8394 119.5026 122.527 125.257 112.2147 118.8574 120.5288 120.6133 118.9349 120.8524 120.2038 119.8603 120.11 119.8961 120.847 119.4903 119.6626 119.7291 120.1779 120.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 15 15 23 23 8 8 23 23 30 30 31 31 6 6 12 12 6 6 11 11 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 8 8 21 21 8 8 22 22 10 10 26 26 10 10 27 27 7 7 16 16 17 17 28 28 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 9 9 8 8 8 8 15 15 15 15 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 14 13 14 13 14 11 12 11 12 3 10 3 10 16 20 16 20 13 21 13 21 14 22 14 22 11 24 11 24 12 25 12 25 3 6 3 6 18 26 18 26 19 27 19 27 9 24 9 24 9 25 9 25 7 20 7 20 20 28 20 28 19 29 19 29 18 29 18 29 -90.0151 90.4494 19.6338 -159.9017 160.6237 -18.9117 1.0581 -179.1599 -179.657 0.1249 0.6306 -179.7703 -178.6467 0.9525 -22.9342 161.2725 -161.4595 22.7473 179.9679 0.0036 0.1917 -179.7726 179.9991 -0.0092 -0.2132 179.7785 -179.8895 -0.2895 -0.3519 179.2482 179.8683 0.268 0.3294 -179.2709 68.82 -110.7661 -109.8622 70.5517 -178.8794 0.8491 -0.2233 179.5051 178.6044 -0.3095 -0.0328 -178.9466 0.0918 -179.5104 -179.9439 0.4539 -0.0487 179.553 179.9595 -0.4389 -175.479 0.3233 4.7928 -179.4049 0.1922 -179.695 179.1132 -0.7739 175.6211 -3.9539 -0.1707 -179.7456 -0.0902 179.4852 179.7968 -0.6279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8587 LenP2D= 27518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00495 0.01336 0.01402 0.01447 0.01501 0.01570 0.01775 0.01782 0.01876 0.01919 0.01934 0.01956 0.02027 0.02031 0.02060 0.02075 0.02089 0.02110 0.02117 0.02139 0.02146 0.02155 0.02170 0.02486 0.04885 0.10254 0.13763 0.15018 0.15853 0.15977 0.15988 0.15997 0.16000 0.16001 0.16004 0.16014 0.16063 0.16116 0.20345 0.21967 0.22017 0.23200 0.23321 0.23487 0.23716 0.24475 0.24583 0.24931 0.25000 0.25001 0.25041 0.25984 0.27782 0.29080 0.32765 0.33879 0.33910 0.34036 0.34659 0.34930 0.35052 0.35075 0.35228 0.37415 0.39015 0.40611 0.40899 0.41484 0.41605 0.42199 0.43388 0.44134 0.44269 0.44382 0.44776 0.45497 0.45887 0.46042 0.46311 0.46907 0.47279 0.49415 0.62025 0.80619 0.96152 1.03752 RFO step: Lambda=-1.28801534D-07. 1 2 3 0.00157150 0.00000113 0.00000000 0.00000077 0.00000004 0.00000004 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 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 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 3.52263 3.03738 3.03930 3.50576 2.39563 2.66533 2.66051 1.93256 2.62938 1.91986 1.91943 2.69517 2.69641 2.65559 2.65850 2.84147 2.66867 2.68842 2.65880 2.06126 2.65225 2.07194 2.06821 2.06729 2.68680 2.07093 2.66924 2.07154 2.69826 2.66003 2.07014 2.07236 1.84490 1.83788 1.71667 2.13785 1.93788 1.93352 2.24275 2.02089 2.01881 2.10851 2.11188 2.06260 2.14633 2.04528 2.09156 2.06988 2.05829 2.15501 2.03160 2.15322 2.09822 2.08922 2.08163 2.11228 2.10810 2.09438 2.08070 2.06964 2.10760 2.10590 2.05277 2.11205 2.11827 2.13876 2.13784 2.00638 2.10991 2.06205 2.11120 2.07585 2.12827 2.07705 2.10567 2.10894 2.06858 2.11414 2.08819 2.08078 2.09948 2.08981 2.09384 -1.60611 1.53217 0.32185 -2.82307 2.75822 -0.38670 0.01351 -3.13280 3.11182 -0.03448 0.06538 -3.09719 -3.03298 0.08763 -0.01471 3.12784 -3.13424 0.00831 -3.14058 -0.00918 0.00584 3.13725 3.13970 0.00085 -0.00645 3.13788 -3.13491 -0.00405 0.01020 3.14106 3.13446 0.00721 -0.01063 -3.13788 0.34423 -2.77640 -2.77909 0.38347 3.14130 -0.00687 -0.01795 3.11706 3.13776 0.06514 0.01510 -3.05752 -0.00750 -3.13837 -3.13872 0.01359 0.00853 3.13572 -3.13578 -0.00859 -3.13598 0.00467 0.01238 -3.13015 0.00083 -3.12799 3.07550 -0.05332 -3.13129 -0.00200 0.01124 3.14053 -0.01409 3.13983 3.11478 -0.01448 -0.00008 0.00007 0.00005 0.00005 -0.00022 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00094 0.00076 -0.00032 -0.00019 0.00037 0.00051 -0.00033 -0.00051 -0.00018 -0.00036 0.00028 0.00036 0.00014 0.00022 0.00011 0.00015 0.00002 0.00006 -0.00016 -0.00022 -0.00007 -0.00013 0.00139 0.00158 0.00144 0.00162 -0.00006 -0.00008 -0.00010 -0.00012 0.00005 0.00045 0.00010 0.00050 0.00011 0.00007 0.00029 0.00025 -0.00001 0.00005 -0.00009 -0.00003 0.00011 -0.00002 0.00013 0.00000 0.00003 -0.00001 -0.00039 -0.00043 0.00002 -0.00016 0.00015 -0.00002 -0.00015 0.00002 -0.00012 0.00006 -0.00015 -0.00003 -0.00004 -0.00005 -0.00007 -0.00009 0.00007 0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00002 -0.00004 0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00011 -0.00005 0.00008 -0.00008 -0.00005 0.00003 -0.00005 0.00007 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00005 -0.00008 -0.00008 0.00011 -0.00003 0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00000 0.00005 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0.00003 -0.00005 0.00001 -0.00002 0.00006 0.00001 0.00002 0.00034 -0.00025 -0.00007 0.00005 -0.00018 0.00010 -0.00014 0.00013 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00006 -0.00001 0.00007 -0.00009 0.00006 0.00003 0.00002 0.00008 -0.00010 -0.00001 0.00004 -0.00003 -0.00006 -0.00001 0.00007 -0.00004 0.00011 -0.00007 0.00007 0.00027 -0.00035 -0.00003 0.00008 -0.00005 -0.00002 -0.00034 0.00034 -0.00004 0.00004 -0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00003 0.00000 -0.00324 -0.00315 -0.00295 -0.00287 -0.00296 -0.00287 0.00101 0.00094 0.00023 0.00016 -0.00010 -0.00017 0.00068 0.00061 0.00027 -0.00012 0.00043 0.00004 -0.00026 -0.00043 -0.00019 -0.00037 0.00025 0.00027 0.00019 0.00021 0.00023 0.00019 0.00014 0.00010 -0.00023 -0.00019 -0.00014 -0.00010 0.00140 0.00146 0.00124 0.00130 -0.00026 -0.00029 -0.00010 -0.00013 0.00028 0.00077 0.00011 0.00060 0.00003 0.00007 0.00021 0.00025 -0.00003 -0.00007 -0.00005 -0.00009 -0.00038 0.00000 -0.00035 0.00003 -0.00001 -0.00003 -0.00051 -0.00054 0.00048 0.00036 0.00010 -0.00002 -0.00010 0.00003 -0.00007 0.00005 3.52256 3.03750 3.03938 3.50607 2.39531 2.66531 2.66075 1.93256 2.62938 1.91990 1.91947 2.69513 2.69643 2.65558 2.65850 2.84151 2.66871 2.68848 2.65885 2.06125 2.65230 2.07195 2.06819 2.06728 2.68684 2.07095 2.66919 2.07156 2.69824 2.66009 2.07015 2.07239 1.84524 1.83764 1.71660 2.13790 1.93770 1.93363 2.24261 2.02102 2.01879 2.10852 2.11189 2.06257 2.14630 2.04530 2.09158 2.06982 2.05828 2.15508 2.03152 2.15328 2.09825 2.08925 2.08171 2.11218 2.10809 2.09442 2.08067 2.06958 2.10759 2.10596 2.05273 2.11216 2.11820 2.13884 2.13811 2.00603 2.10988 2.06213 2.11115 2.07583 2.12792 2.07738 2.10563 2.10898 2.06857 2.11414 2.08823 2.08074 2.09951 2.08977 2.09384 -1.60934 1.52902 0.31889 -2.82593 2.75526 -0.38957 0.01452 -3.13185 3.11205 -0.03432 0.06528 -3.09736 -3.03230 0.08825 -0.01444 3.12773 -3.13381 0.00835 -3.14084 -0.00961 0.00565 3.13688 3.13996 0.00112 -0.00625 3.13809 -3.13467 -0.00386 0.01034 3.14116 3.13422 0.00702 -0.01077 -3.13798 0.34563 -2.77493 -2.77786 0.38477 3.14104 -0.00716 -0.01805 3.11693 3.13803 0.06591 0.01521 -3.05691 -0.00747 -3.13829 -3.13852 0.01385 0.00850 3.13565 -3.13583 -0.00868 -3.13636 0.00467 0.01203 -3.13012 0.00082 -3.12802 3.07498 -0.05386 -3.13081 -0.00164 0.01134 3.14051 -0.01419 3.13986 3.11471 -0.01443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000024 0.006508 0.001572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.821462e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 16 16 17 17 18 19 19 20 2 4 5 9 15 8 15 23 18 30 31 11 12 13 14 15 16 17 13 21 14 22 24 25 18 26 19 27 20 20 28 29 1.8641 1.6073 1.6083 1.8552 1.2677 1.4104 1.4079 1.0227 1.3914 1.0159 1.0157 1.4262 1.4269 1.4053 1.4068 1.5036 1.4122 1.4226 1.407 1.0908 1.4035 1.0964 1.0944 1.094 1.4218 1.0959 1.4125 1.0962 1.4279 1.4076 1.0955 1.0966 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 2 2 2 4 4 5 8 8 15 18 18 30 6 6 11 1 1 13 15 15 16 8 8 13 8 8 14 9 9 11 9 9 12 3 3 6 10 10 18 10 10 19 7 7 16 17 17 20 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 9 5 9 9 15 23 23 30 31 31 11 12 12 13 14 14 16 17 17 13 21 21 14 22 22 11 24 24 12 25 25 6 10 10 18 26 26 19 27 27 16 20 20 20 28 28 19 29 29 105.7051 105.303 98.3581 122.4897 111.0321 110.7827 128.5002 115.7884 115.6694 120.8086 121.0016 118.1781 122.9759 117.186 119.8376 118.5954 117.9312 123.4731 116.4023 123.3702 120.2192 119.7036 119.2687 121.025 120.7854 119.9992 119.2152 118.5818 120.7564 120.6589 117.6149 121.0118 121.368 122.5422 122.4894 114.957 120.8891 118.147 120.9627 118.9374 121.9407 119.0062 120.6459 120.8334 118.5207 121.1313 119.6446 119.2202 120.2912 119.7371 119.9679 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 2 2 4 4 5 5 15 15 23 23 8 8 23 23 30 30 31 31 6 6 12 12 6 6 11 11 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 8 8 21 21 8 8 22 22 10 10 26 26 10 10 27 27 7 7 16 16 17 17 28 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 9 9 8 8 8 8 15 15 15 15 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 14 13 14 13 14 11 12 11 12 3 10 3 10 16 20 16 20 13 21 13 21 14 22 14 22 11 24 11 24 12 25 12 25 3 6 3 6 18 26 18 26 19 27 19 27 9 24 9 24 9 25 9 25 7 20 7 20 20 28 20 28 19 29 19 29 18 29 18 -92.0231 87.7867 18.4404 -161.7497 158.0341 -22.156 0.774 -179.496 178.2943 -1.9756 3.746 -177.4561 -173.7769 5.0211 -0.8428 179.2122 -179.5787 0.4763 -179.9422 -0.5257 0.3346 179.7511 179.8918 0.0486 -0.3693 179.7875 -179.6169 -0.2321 0.5845 179.9693 179.591 0.4129 -0.6091 -179.7873 19.7228 -159.0759 -159.2304 21.9709 179.9835 -0.3938 -1.0282 178.5945 179.7802 3.7321 0.8654 -175.1828 -0.4296 -179.8151 -179.8356 0.7789 0.4885 179.6635 -179.6671 -0.4921 -179.6785 0.2678 0.7095 -179.3443 0.0474 -179.2207 176.2131 -3.055 -179.4097 -0.1145 0.6441 179.9393 -0.8073 179.8992 178.4639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.2141031999998 AuxInfo=1/0/N:19,17,20,11,12,13,14,16,10,18,8,9,15,2,7,6,3,4,5,1/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7s16;s17;s18s19;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.585937 0.000000 6.803084 7.280100 0.000000 1.432798 2.366765 7.047758 0.000000 1.433946 2.365564 7.782477 2.516620 0.000000 5.924779 6.453472 2.312793 6.599417 6.566275 0.000000 11.403835 11.530066 5.487780 12.025545 12.124628 5.751483 0.000000 4.507834 5.089091 2.920411 5.207287 5.199616 1.418102 7.058370 0.000000 1.706262 2.564793 5.216300 2.600103 2.595058 4.218673 9.741072 2.801574 0.000000 8.283428 8.759050 2.411957 8.823020 8.985829 2.431370 3.705469 3.801980 6.582880 0.000000 3.996055 4.589106 2.808646 4.354263 5.004336 2.480248 7.737501 1.409912 2.428059 4.499051 0.000000 3.991973 4.588363 4.318839 5.005924 4.337633 2.422535 7.909702 1.417552 2.425977 4.824464 2.449401 0.000000 2.701700 3.383102 4.143663 2.975617 3.861569 3.734891 9.066997 2.418521 1.403277 5.877834 1.389915 2.804306 0.000000 2.697939 3.383746 5.275342 3.860969 2.959394 3.697518 9.212499 2.423905 1.402994 6.127938 2.806798 1.389077 2.425255 0.000000 6.902113 7.397539 1.209064 7.367261 7.706766 1.425901 4.930857 2.538692 5.221648 1.502710 3.023949 3.780818 4.411691 4.956157 0.000000 9.134680 9.407816 3.131418 9.696039 9.893484 3.422252 2.442476 4.732025 7.453025 1.394169 5.363214 5.726840 6.723052 7.013461 2.489045 0.000000 8.881595 9.536649 3.412836 9.436983 9.440888 3.104992 4.219057 4.450377 7.193543 1.398032 5.266762 5.292018 6.599334 6.619217 2.510666 2.438975 0.000000 10.456790 10.740909 4.457614 11.058928 11.144944 4.631445 1.409190 6.002815 8.764094 2.417091 6.727338 6.886543 8.091025 8.222217 3.786852 1.413126 2.811960 0.000000 10.227795 10.844165 4.647575 10.822905 10.738288 4.394600 3.713814 5.775216 8.535984 2.410988 6.640437 6.523424 7.978400 7.882024 3.790932 2.809503 1.401078 2.427384 0.000000 10.949593 11.398066 5.077244 11.567947 11.527030 5.024875 2.447112 6.442478 9.243535 2.791249 7.274234 7.230938 8.641555 8.605169 4.293754 2.447882 2.428947 1.414926 1.391782 0.000000 4.862170 5.394195 2.093420 4.981405 5.973565 2.739049 7.376163 2.180586 3.422033 4.215469 1.097151 3.446324 2.160476 3.903947 2.721771 5.008152 5.074221 6.389577 6.429911 6.996850 0.000000 4.845537 5.382857 4.849700 5.961427 4.950247 2.646410 7.700193 2.184374 3.408773 4.817343 3.439256 1.087711 3.891998 2.147600 4.071686 5.683839 5.126193 6.690430 6.219956 6.923509 4.351843 0.000000 6.414241 6.927430 3.197645 7.237389 6.869963 1.027171 5.566334 2.086142 4.736829 2.512732 3.372103 2.545571 4.504415 3.930465 2.106131 3.446234 2.918938 4.446999 4.047534 4.693215 3.750974 2.321861 0.000000 2.860228 3.460461 4.572557 2.600907 4.198775 4.628073 9.710512 3.412982 2.170600 6.579369 2.152769 3.902476 1.098207 3.421329 5.079697 7.376277 7.344545 8.768706 8.730921 9.369324 2.479413 4.990153 5.477403 0.000000 2.852892 3.460527 6.319500 4.190638 2.576960 4.574502 9.952359 3.419903 2.169527 6.975192 3.904720 2.153417 3.420758 1.097958 5.908511 7.844461 7.376936 8.984328 8.573827 9.309895 5.001860 2.469577 4.622217 4.328514 0.000000 8.911125 9.023277 3.069395 9.444072 9.762411 3.603247 2.685683 4.727460 7.281427 2.160950 5.196352 5.764838 6.497357 6.955698 2.689599 1.088339 3.422997 2.178943 3.897801 3.438382 4.790415 5.837003 3.790207 7.078296 7.817437 0.000000 8.453176 9.267139 3.562622 8.973409 8.941576 3.059930 5.306497 4.222963 6.810988 2.167122 5.024252 4.983880 6.274683 6.242768 2.728677 3.423745 1.087472 3.899353 2.163013 3.412034 4.915718 4.846854 2.911459 7.024511 6.974117 4.319830 0.000000 10.817842 11.536973 5.513603 11.414653 11.237557 5.147909 4.595227 6.468148 9.154054 3.400137 7.366180 7.111864 8.661671 8.448405 4.666758 3.900879 2.158625 3.416906 1.091392 2.152128 7.201743 6.738863 4.730799 9.428294 9.076953 4.989157 2.485480 0.000000 12.002236 12.442827 6.147526 12.642062 12.543614 6.081565 2.684199 7.499492 10.297404 3.879001 8.358065 8.232053 9.722060 9.614629 5.381524 3.434678 3.413050 2.175464 2.153703 1.087770 8.083012 7.857138 5.686614 10.456586 10.278328 4.340873 4.307493 2.477327 0.000000 11.310258 11.332567 5.398720 11.880458 12.117081 5.899578 1.009769 7.110473 9.687255 4.006476 7.652481 8.028908 8.946068 9.266527 5.013218 2.627154 4.777789 2.074352 4.490636 3.323043 7.224867 7.923280 5.848989 9.514870 10.047728 2.457271 5.850496 5.440481 3.651502 0.000000 12.368371 12.524999 6.335086 12.981247 13.071895 6.641623 1.009422 7.981068 10.695410 4.480500 8.669786 8.823626 10.014876 10.146560 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74092 1.22755 0.97462 1.00634 1.18603 0.26859 1.80186 1.80011 1.79835 0.20730 0.20709 0.20764 0.78290 0.75655 0.73356 0.44263 0.26462 0.33840 1.13100 0.86131 1.01575 0.95601 1.38829 1.31589 1.23012 0.52298 0.47386 0.43565 1.13243 0.85923 0.97275 0.84068 1.31272 1.06541 1.03839 0.40196 0.24550 0.31721 1.13253 0.85900 0.96340 1.00514 1.22177 1.12350 1.07073 0.42962 0.38225 0.33910 1.13253 0.85901 0.96290 1.00459 1.20689 1.02168 1.18789 0.42012 0.30312 0.43288 1.15919 0.83105 0.82520 0.76396 0.96320 1.04107 1.10075 0.12855 0.27776 0.38805 1.15915 0.83122 0.82481 0.77872 0.97470 1.01936 1.13556 0.19492 0.27068 0.45790 1.17443 0.81404 0.77256 0.30097 0.82537 0.90324 0.83741 -0.10617 -0.10017 0.05036 1.17413 0.81395 0.74527 0.56915 0.84937 0.94011 0.91990 -0.07072 0.10402 0.18787 1.17429 0.81385 0.75418 0.41544 0.89332 0.89306 0.84616 -0.09937 -0.07493 0.05981 1.17431 0.81405 0.75130 0.55360 0.92995 0.88530 0.82830 0.01249 0.15442 0.19978 1.17430 0.81409 0.74792 0.54840 0.92337 0.88535 0.83683 0.12371 0.17157 0.20552 1.17438 0.81396 0.75355 0.56742 0.93585 0.87698 0.80289 -0.02820 0.14832 0.16434 1.17437 0.81402 0.75490 0.53527 0.93571 0.87753 0.80598 -0.01807 0.12053 0.17634 1.17448 0.81386 0.79188 0.28337 0.91755 0.82262 0.77176 0.09262 0.09884 0.14227 1.17427 0.81403 0.74354 0.55515 0.89363 0.90030 0.86046 0.12423 0.24693 0.24565 1.17430 0.81408 0.74605 0.53870 0.91792 0.87855 0.84979 0.15322 0.15431 0.22503 1.17444 0.81405 0.77074 0.30852 0.89469 0.87105 0.79550 -0.07696 -0.03181 0.04956 1.17440 0.81411 0.75781 0.49744 0.91080 0.88695 0.81864 -0.01545 0.16930 0.16992 1.17430 0.81413 0.74756 0.53259 0.92792 0.86994 0.84796 0.17721 0.11659 0.19168 0.49961 0.17982 0.51645 0.23755 0.49029 0.18022 0.50702 0.21376 0.50735 0.21450 0.51638 0.23091 0.51796 0.22600 0.51767 0.24922 0.51781 0.24754 0.50325 0.20028 0.50371 0.20141 10.8909 -1.7086 1.9229 11.1906 -140.6226 -117.3427 -127.7531 4.0129 5.8545 4.9894 -12.0498 11.2301 0.8197 4.0129 5.8545 4.9894 715.0964 5.5963 0.3989 76.8960 39.7030 33.6299 34.3063 -6.4509 11.0359 34.2681 -12541.6497 -718.9658 -594.1871 302.1664 324.7495 96.5688 24.9992 53.0341 7.7933 -2136.3464 -2321.4474 -195.9498 196.4151 58.6258 60.1004 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 0 283.2141031999998 AuxInfo=1/0/N:19,17,20,11,12,13,14,16,10,18,8,9,15,2,7,6,3,4,5,1/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7s16;s17;s18s19;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.864097 0.000000 6.996357 7.485454 0.000000 1.607312 2.771346 7.284396 0.000000 1.608328 2.764797 8.080371 2.819099 0.000000 6.049897 6.587418 2.347209 6.811469 6.770246 0.000000 11.921928 12.217123 5.119889 12.373555 12.836018 6.115315 0.000000 4.641178 5.249380 2.968888 5.430212 5.422303 1.410431 7.414747 0.000000 1.855170 2.814585 5.265732 2.857519 2.854080 4.195006 10.105105 2.786014 0.000000 8.442391 8.925958 2.432247 9.055149 9.212281 2.455506 3.736308 3.822534 6.592006 0.000000 4.123557 4.775145 2.874517 4.539566 5.245232 2.492625 7.865573 1.426222 2.417898 4.546042 0.000000 4.107722 4.725259 4.374060 5.242898 4.525593 2.421621 8.505704 1.426877 2.404042 4.841540 2.468832 0.000000 2.812832 3.594083 4.227604 3.146376 4.101843 3.760831 9.258591 2.449971 1.405279 5.940038 1.406979 2.833385 0.000000 2.804601 3.539220 5.367938 4.109937 3.140076 3.719593 9.809978 2.460856 1.406816 6.171861 2.855019 1.403509 2.476836 0.000000 7.053552 7.560929 1.267715 7.592612 7.936819 1.407883 4.921053 2.538453 5.221925 1.503640 3.064636 3.776008 4.467863 4.987864 0.000000 9.505768 9.885822 2.847346 9.998392 10.399752 3.697902 2.444241 4.980308 7.679747 1.412197 5.468789 6.108202 6.871557 7.393392 2.478649 0.000000 8.887530 9.451283 3.706008 9.658917 9.431657 2.919527 4.249652 4.298598 7.045494 1.422648 5.314333 4.980031 6.635443 6.371735 2.576455 2.457761 0.000000 10.839304 11.209810 4.261434 11.382540 11.660783 4.895826 1.391409 6.249406 8.997931 2.465234 6.847648 7.266612 8.252557 8.604933 3.806495 1.421794 2.858248 0.000000 10.287113 10.815259 4.858530 11.071370 10.792245 4.316775 3.733255 5.702618 8.447646 2.442065 6.707984 6.330593 8.041279 7.729056 3.848757 2.816970 1.412499 2.459219 0.000000 11.178124 11.619415 5.088224 11.859410 11.822713 5.129077 2.451811 6.537892 9.323290 2.828883 7.369498 7.344543 8.756130 8.735375 4.330560 2.449276 2.456104 1.427859 1.407627 0.000000 4.992514 5.580434 2.151457 5.149764 6.219737 2.737025 7.262366 2.178315 3.417732 4.256860 1.090771 3.452346 2.179763 3.945600 2.766343 4.953699 5.253070 6.367366 6.586171 7.063612 0.000000 4.966533 5.504488 4.889247 6.214295 5.121245 2.637179 8.451728 2.191471 3.401093 4.810169 3.462536 1.096423 3.929805 2.161983 4.041987 6.144046 4.651990 7.151900 5.902317 7.029611 4.357527 0.000000 6.522789 7.022948 3.219513 7.450420 7.044695 1.022665 6.166783 2.071276 4.700073 2.526141 3.377462 2.531622 4.521054 3.932469 2.067692 3.873916 2.489607 4.860978 3.827209 4.824014 3.742962 2.296700 0.000000 2.934767 3.667775 4.677844 2.696883 4.417121 4.664421 9.777664 3.448480 2.178454 6.662431 2.178954 3.927627 1.094447 3.461428 5.161866 7.459415 7.481073 8.869214 8.872379 9.490890 2.527304 5.024043 5.501659 0.000000 2.924804 3.577756 6.410601 4.426427 2.699405 4.603263 10.678415 3.460161 2.182138 7.020142 3.948781 2.182896 3.462530 1.093964 5.938006 8.287656 7.062935 9.436627 8.366597 9.453755 5.039447 2.508225 4.635870 4.355563 0.000000 9.382528 9.694994 2.487867 9.737236 10.418336 3.975394 2.707142 5.076880 7.613352 2.157636 5.289016 6.336901 6.654499 7.518247 2.625524 1.095886 3.437593 2.196751 3.912402 3.453942 4.602849 6.544656 4.384782 7.105374 8.483548 0.000000 8.314689 8.976625 4.066505 9.178097 8.707263 2.676522 5.343705 3.902621 6.513923 2.208102 5.074604 4.332483 6.288018 5.706435 2.849190 3.461083 1.096213 3.952538 2.167599 3.437256 5.219239 3.875530 2.018942 7.212438 6.301247 4.353003 0.000000 10.784097 11.356887 5.825682 11.652914 11.143732 4.992109 4.613284 6.316693 8.978061 3.436703 7.431864 6.750440 8.708457 8.133422 4.744039 3.912292 2.173916 3.446782 1.095472 2.164947 7.419133 6.175008 4.344915 9.595586 8.659050 5.007657 2.486428 0.000000 12.248671 12.678261 6.160696 12.948676 12.857403 6.201436 2.695908 7.611557 10.394815 3.925515 8.464710 8.368657 9.849300 9.766493 5.427098 3.445678 3.445960 2.189706 2.173988 1.096647 8.156329 7.991209 5.839276 10.587468 10.448182 4.368468 4.333608 2.490238 0.000000 11.864577 12.107451 4.963127 12.212285 12.884168 6.298537 1.015947 7.502851 10.090278 4.064382 7.779271 8.688356 9.140983 9.928678 5.011064 2.659738 4.848565 2.101470 4.556280 3.375291 7.071656 8.753527 6.498523 9.560535 10.851704 2.490739 5.932147 5.507179 3.708778 0.000000 12.864662 13.160968 6.109162 13.349438 13.734734 6.979758 1.015717 8.314376 11.036177 4.563312 8.828980 9.349175 10.227360 10.680783 5.841588 3.368978 4.852111 2.103224 4.068333 2.670180 8.252849 9.220092 6.940343 10.769910 11.514805 3.719892 5.927194 4.775923 2.481836 1.743100 0.000000 1.1652265 0.0930752 0.0887607 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8476 LenP2D= 27092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1332.95611639960 -1333.16413239910 -0.208015999498 -1333.36905073765 -0.204918338549 -1332.35716454396 1.011886193692 -1333.51596294668 -1.158798402723 -1333.59482650730 -0.078863560617 -1333.60619949426 -0.011372986961 -1333.60790204217 -0.001702547910 -1333.60808320708 -0.000181164908 -1333.60811140051 -0.000028193434 -1333.60809191301 0.000019487498 -1333.60809005876 0.000001854249 -1333.60809242597 -0.000002367208 -1333.60809238982 0.000000036157 -1333.60809244139 -0.000000051576 -1333.60809244460 -0.000000003214 -1333.60809244469 -0.000000000082 -1333.60809244472 -0.000000000031 -1333.60809244471 0.000000000010 -1333.60809244 19 1.330478895976e+03 -6.268017116423e+03 2.036441079165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28481091e+00 -6.72213909e-01 7.56544115e-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 16 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.094367881 -0.009800179 -0.005112705 -0.015951957 0.081281407 0.114906273 -0.015103806 0.063762806 -0.037664541 -0.066327774 0.106548038 -0.152645427 -0.079956102 -0.173989195 0.044392574 -0.003229032 0.000814557 -0.002227764 -0.003374346 -0.000837428 -0.011096632 0.017019962 -0.006638733 0.003517494 0.064011979 -0.003442553 -0.002911442 -0.013285594 0.005804286 -0.000907833 0.005871369 0.010573459 -0.008637074 0.001881301 0.003071115 -0.002845957 -0.011790390 0.010625365 -0.005168891 -0.011176672 -0.012192788 0.010575320 0.010410706 -0.063852261 0.039241327 0.006804792 0.001828888 0.000784170 -0.003091183 -0.009442571 -0.004347675 0.007960935 0.006496048 0.014748377 0.002123925 -0.009451011 -0.006685963 0.003849472 0.001976586 0.002429922 -0.002326749 -0.004406915 0.003299913 0.002839786 -0.003716230 0.002278341 0.001498462 0.003677061 -0.002451224 0.000179407 -0.001571675 0.000853181 -0.000010828 0.001277207 -0.001131586 -0.001446236 0.004038802 0.002404452 -0.003471587 -0.002326192 -0.002970432 0.001310118 -0.002114600 -0.001416944 0.005464291 -0.001103159 0.001455756 -0.005463414 0.008446134 0.005651868 0.010411285 -0.005336271 0.001683121 0.173989195 0.036670590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.71541807542 -1333.71545962458 -0.000041549160 -1333.71544797165 0.000011652928 -1333.71545985007 -0.000011878420 -1333.71546032008 -0.000000470015 -1333.71546040825 -0.000000088168 -1333.71546041401 -0.000000005758 -1333.71546041448 -0.000000000471 -1333.71546041451 -0.000000000025 -1333.71546041451 -0.000000000004 -1333.71546041 10 1.328260670911e+03 -6.171380824585e+03 1.990071737285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.332584 -24.247518 -18.802706 -18.802273 -18.764530 -14.073279 -14.028700 -10.034001 -9.997831 -9.981642 -9.975531 -9.958349 -9.954408 -9.951709 -9.942173 -9.938608 -9.929671 -9.926741 -9.925719 -9.921319 -7.923272 -5.943161 -5.941586 -5.940443 -1.049822 -0.987879 -0.979062 -0.920895 -0.896306 -0.863149 -0.823857 -0.788981 -0.742765 -0.724236 -0.708421 -0.687116 -0.662220 -0.614685 -0.604087 -0.578228 -0.570511 -0.549786 -0.529922 -0.509743 -0.496272 -0.487641 -0.463297 -0.460615 -0.451027 -0.439911 -0.430905 -0.423282 -0.419955 -0.416478 -0.407130 -0.398056 -0.393545 -0.377576 -0.373438 -0.357876 -0.350515 -0.347827 -0.329320 -0.319975 -0.318207 -0.308565 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.33258 -24.24752 -18.80271 -18.80227 -18.76453 -14.07328 -14.02870 -10.03400 -9.99783 -9.98164 -9.97553 -9.95835 -9.95441 -9.95171 -9.94217 -9.93861 -9.92967 -9.92674 -9.92572 -9.92132 -7.92327 -5.94316 -5.94159 -5.94044 -1.04982 -0.98788 -0.97906 -0.92090 -0.89631 -0.86315 -0.82386 -0.78898 -0.74277 -0.72424 -0.70842 -0.68712 -0.66222 -0.61469 -0.60409 -0.57823 -0.57051 -0.54979 -0.52992 -0.50974 -0.49627 -0.48764 -0.46330 -0.46062 -0.45103 -0.43991 -0.43091 -0.42328 -0.41995 -0.41648 -0.40713 -0.39806 -0.39355 -0.37758 -0.37344 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74108 1.22731 0.97823 1.00468 1.17464 0.52750 1.79816 1.79641 1.79520 0.20862 0.20755 0.20983 0.71954 0.71030 0.66428 0.45131 0.22786 0.46887 1.13116 0.86132 1.02579 0.95767 1.38886 1.37766 1.08095 0.55066 0.54161 0.43386 1.13251 0.85918 0.97238 0.86876 1.31686 1.03908 1.02204 0.44062 0.22782 0.37824 1.13290 0.85880 0.98924 1.01109 1.23104 0.94755 1.07278 0.48041 0.34384 0.41403 1.13290 0.85881 0.98862 1.01116 1.19574 0.88771 1.16845 0.46274 0.31500 0.46370 1.15913 0.83110 0.82207 0.76235 0.96730 1.00692 1.14820 0.13326 0.19393 0.45435 1.15902 0.83142 0.81076 0.75733 0.96786 0.97487 1.21496 0.20749 0.22387 0.55009 1.17442 0.81409 0.77087 0.30430 0.82420 0.94675 0.79044 -0.10994 -0.20500 0.17212 1.17440 0.81392 0.74942 0.61680 0.75793 0.94997 0.88280 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0.22364 0.51720 0.27221 0.51565 0.25679 0.51417 0.25955 0.49354 0.18843 0.49460 0.19332 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 S F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 1.088628 -0.349539 -0.257482 -0.481671 -0.484836 -0.478606 -0.697677 0.517748 -0.139523 0.315077 -0.313665 -0.428451 -0.210356 -0.185824 0.136113 -0.535940 -0.405628 0.509933 -0.208150 -0.410925 0.326399 0.239563 0.322444 0.285057 0.285352 0.267396 0.210593 0.227565 0.226282 0.318037 0.312087 0.00000 4.78659709e+00 -1.01711425e+00 2.08156241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1663 -2.5852 0.5291 12.4492 -138.1261 -113.8093 -132.2809 6.4602 7.3182 1.2328 -10.0540 14.2628 -4.2088 6.4602 7.3182 1.2328 836.2275 -7.0993 -6.9156 90.9645 42.5582 21.6934 43.4098 -0.1604 9.4281 19.9598 -13024.2015 -911.5370 -308.2237 403.8781 198.9279 52.2153 17.8556 -39.9357 1.9438 -2236.4127 -2486.8802 -227.9277 79.0946 -25.4079 28.5346 0 -1333.7154604 6.135E-9 5.099E-5 -7.4748779,10.6040291,-3.1291512,4.8029635,5.4409312,0.9165627 C01 [X(C13H11F1N2O3S1)] 4.7865971 -1.0171142 0.2081562 @ -0.000032255 0.000017579 0.000127809 0.000013832 -0.000031028 -0.000078262 0.000016893 -0.000214152 0.000031469 -0.000012817 0.000056661 -0.000042246 -0.000018996 -0.000051202 -0.000011743 -0.000050689 -0.000079571 -0.000013072 -0.000020173 -0.000005855 -0.000031534 0.000029180 0.000017112 0.000004877 0.000047210 -0.000002112 -0.000002134 -0.000052624 -0.000078800 -0.000016325 0.000031042 -0.000024894 -0.000007206 0.000002377 0.000004937 -0.000001412 -0.000005765 0.000018310 -0.000003014 -0.000012403 -0.000010140 0.000008136 -0.000003233 0.000348861 -0.000019389 0.000009506 0.000020507 -0.000009784 0.000069387 -0.000041971 0.000020703 0.000019333 -0.000009882 0.000039165 -0.000034348 0.000006373 -0.000011055 -0.000000441 0.000022367 0.000003093 -0.000006001 0.000007975 0.000005769 0.000000650 -0.000007558 0.000004677 0.000003880 0.000002000 0.000004050 -0.000000965 -0.000005426 -0.000002415 0.000006034 -0.000001552 0.000002091 -0.000003659 0.000012028 0.000002465 -0.000018231 0.000017226 -0.000023711 0.000006585 -0.000001026 0.000005485 0.000008266 -0.000000746 0.000002678 -0.000005309 0.000015486 0.000007914 0.000013734 -0.000001507 0.000002922 283.2141031999998 AuxInfo=1/0/N:19,17,20,11,12,13,14,16,10,18,8,9,15,2,7,6,3,4,5,1/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7s16;s17;s18s19;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000270826 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11FN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.2141031999998 0 1 AuxInfo=1/0/N:19,17,20,11,12,13,14,16,10,18,8,9,15,2,7,6,3,4,5,1/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7s16;s17;s18s19;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5414.inp" -scrdir="/scratch/" chk=000270826-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270826 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 19 16 16 16 14 14 12 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 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 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 (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| 0.000350 0.000051 0.012706 0.003654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.078665e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1519.3329648782 230 536 230 76 76 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 31 31 31 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 0 283.2141031999998 AuxInfo=1/0/N:19,17,20,11,12,13,14,16,10,18,8,9,15,2,7,6,3,4,5,1/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7s16;s17;s18s19;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.864098 0.000000 6.996356 7.485454 0.000000 1.607312 2.771346 7.284397 0.000000 1.608328 2.764797 8.080371 2.819098 0.000000 6.049896 6.587418 2.347209 6.811469 6.770246 0.000000 11.921928 12.217123 5.119889 12.373554 12.836018 6.115314 0.000000 4.641178 5.249380 2.968888 5.430213 5.422304 1.410430 7.414747 0.000000 1.855169 2.814585 5.265732 2.857518 2.854080 4.195006 10.105105 2.786015 0.000000 8.442391 8.925958 2.432247 9.055149 9.212282 2.455506 3.736308 3.822534 6.592007 0.000000 4.123556 4.775145 2.874517 4.539565 5.245232 2.492625 7.865573 1.426222 2.417898 4.546043 0.000000 4.107722 4.725259 4.374060 5.242898 4.525593 2.421620 8.505703 1.426877 2.404043 4.841540 2.468832 0.000000 2.812832 3.594083 4.227603 3.146376 4.101843 3.760830 9.258590 2.449971 1.405280 5.940037 1.406978 2.833385 0.000000 2.804601 3.539220 5.367938 4.109938 3.140076 3.719593 9.809978 2.460857 1.406817 6.171862 2.855018 1.403509 2.476837 0.000000 7.053552 7.560929 1.267715 7.592613 7.936819 1.407883 4.921052 2.538453 5.221926 1.503640 3.064637 3.776008 4.467863 4.987864 0.000000 9.505768 9.885822 2.847346 9.998393 10.399752 3.697903 2.444240 4.980308 7.679747 1.412197 5.468790 6.108202 6.871557 7.393393 2.478648 0.000000 8.887529 9.451282 3.706007 9.658916 9.431656 2.919526 4.249652 4.298597 7.045494 1.422649 5.314333 4.980030 6.635443 6.371734 2.576455 2.457761 0.000000 10.839303 11.209810 4.261433 11.382540 11.660783 4.895826 1.391408 6.249406 8.997931 2.465234 6.847648 7.266611 8.252557 8.604933 3.806495 1.421794 2.858248 0.000000 10.287113 10.815259 4.858531 11.071370 10.792246 4.316775 3.733255 5.702618 8.447647 2.442066 6.707985 6.330593 8.041279 7.729056 3.848757 2.816971 1.412500 2.459220 0.000000 11.178124 11.619415 5.088224 11.859410 11.822714 5.129077 2.451811 6.537892 9.323290 2.828883 7.369499 7.344542 8.756130 8.735375 4.330559 2.449276 2.456104 1.427860 1.407627 0.000000 4.992514 5.580434 2.151458 5.149763 6.219737 2.737026 7.262366 2.178315 3.417732 4.256860 1.090771 3.452347 2.179763 3.945600 2.766344 4.953700 5.253071 6.367366 6.586172 7.063613 0.000000 4.966532 5.504488 4.889247 6.214295 5.121245 2.637180 8.451728 2.191471 3.401094 4.810169 3.462536 1.096423 3.929805 2.161982 4.041988 6.144047 4.651989 7.151900 5.902318 7.029611 4.357527 0.000000 6.522788 7.022948 3.219513 7.450420 7.044695 1.022665 6.166783 2.071276 4.700073 2.526142 3.377461 2.531621 4.521053 3.932468 2.067693 3.873916 2.489607 4.860978 3.827210 4.824014 3.742963 2.296700 0.000000 2.934767 3.667775 4.677844 2.696883 4.417121 4.664420 9.777664 3.448480 2.178454 6.662431 2.178954 3.927627 1.094447 3.461428 5.161866 7.459416 7.481073 8.869214 8.872379 9.490890 2.527304 5.024043 5.501659 0.000000 2.924803 3.577756 6.410601 4.426426 2.699405 4.603263 10.678415 3.460161 2.182138 7.020142 3.948780 2.182896 3.462530 1.093963 5.938006 8.287657 7.062934 9.436627 8.366597 9.453755 5.039447 2.508225 4.635869 4.355563 0.000000 9.382527 9.694995 2.487867 9.737236 10.418336 3.975394 2.707142 5.076880 7.613353 2.157635 5.289017 6.336901 6.654499 7.518248 2.625524 1.095887 3.437593 2.196751 3.912402 3.453942 4.602849 6.544656 4.384782 7.105374 8.483548 0.000000 8.314689 8.976625 4.066505 9.178097 8.707264 2.676522 5.343705 3.902621 6.513923 2.208103 5.074605 4.332483 6.288018 5.706435 2.849190 3.461083 1.096212 3.952537 2.167599 3.437256 5.219240 3.875531 2.018943 7.212439 6.301247 4.353003 0.000000 10.784097 11.356887 5.825682 11.652914 11.143732 4.992109 4.613284 6.316692 8.978062 3.436703 7.431865 6.750439 8.708457 8.133421 4.744039 3.912292 2.173916 3.446783 1.095472 2.164947 7.419134 6.175008 4.344915 9.595586 8.659050 5.007657 2.486427 0.000000 12.248671 12.678261 6.160696 12.948676 12.857404 6.201436 2.695907 7.611556 10.394815 3.925515 8.464711 8.368657 9.849300 9.766493 5.427097 3.445677 3.445961 2.189706 2.173988 1.096647 8.156329 7.991209 5.839276 10.587468 10.448181 4.368468 4.333608 2.490238 0.000000 11.864577 12.107451 4.963127 12.212285 12.884168 6.298537 1.015946 7.502851 10.090278 4.064382 7.779272 8.688356 9.140984 9.928679 5.011064 2.659738 4.848565 2.101470 4.556280 3.375291 7.071657 8.753528 6.498524 9.560536 10.851704 2.490739 5.932147 5.507179 3.708777 0.000000 12.864662 13.160968 6.109162 13.349438 13.734734 6.979758 1.015717 8.314376 11.036178 4.563312 8.828981 9.349175 10.227360 10.680784 5.841588 3.368978 4.852112 2.103224 4.068333 2.670181 8.252850 9.220093 6.940344 10.769911 11.514806 3.719892 5.927194 4.775924 2.481836 1.743100 0.000000 C13H11FN2O3S 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 0 283.2141031999998 AuxInfo=1/0/N:19,17,20,11,12,13,14,16,10,18,8,9,15,2,7,6,3,4,5,1/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7s16;s17;s18s19;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1652265 0.0930752 0.0887607 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= 10731 NPrTT= 55067 LenC2= 8476 LenP2D= 27092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1333.00697508145 -1333.11797589786 -0.111000816415 -1329.96653236413 3.151443533726 -1333.06764532265 -3.101112958520 -1330.84449960981 2.223145712843 -1333.52892549478 -2.684425884971 -1333.44005476894 0.088870725843 -1333.64159982346 -0.201545054524 -1333.70175219918 -0.060152375716 -1333.71158656260 -0.009834363421 -1333.71453850111 -0.002951938509 -1333.71523115792 -0.000692656807 -1333.71526701633 -0.000035858415 -1333.71527128960 -0.000004273269 -1333.71545560223 -0.000184312626 -1333.71542157360 0.000034028629 -1333.71545722392 -0.000035650326 -1333.71545910272 -0.000001878795 -1333.71545924097 -0.000000138247 -1333.71545925876 -0.000000017793 -1333.71545929369 -0.000000034931 -1333.71545929760 -0.000000003909 -1333.71545929787 -0.000000000268 -1333.71545929789 -0.000000000019 -1333.71545929791 -0.000000000025 -1333.71545930 25 1.328260696197e+03 -6.171380894799e+03 1.990071774426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 9.95D+02 1.60D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 3.54D+02 4.34D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 1.67D+00 3.51D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 2.20D-03 1.49D-02. 83 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.07D-06 1.07D-04. 17 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.61D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 2.52D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.995 5.189 189.944 -8.624 1.534 92.007 623.407 24.194 509.973 -24.168 14.590 190.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.300S 2018-03-16T13:44:26.000+01:00 -88.33258 -24.24752 -18.80271 -18.80227 -18.76453 -14.07328 -14.02870 -10.03400 -9.99783 -9.98164 -9.97553 -9.95835 -9.95441 -9.95171 -9.94217 -9.93861 -9.92967 -9.92674 -9.92572 -9.92132 -7.92327 -5.94316 -5.94159 -5.94044 -1.04982 -0.98788 -0.97906 -0.92090 -0.89631 -0.86315 -0.82386 -0.78898 -0.74277 -0.72424 -0.70842 -0.68712 -0.66222 -0.61468 -0.60409 -0.57823 -0.57051 -0.54979 -0.52992 -0.50974 -0.49627 -0.48764 -0.46330 -0.46062 -0.45103 -0.43991 -0.43091 -0.42328 -0.41995 -0.41648 -0.40713 -0.39806 -0.39354 -0.37758 -0.37344 -0.35788 -0.35051 -0.34783 -0.32932 -0.31997 -0.31821 -0.30856 -0.29848 -0.29346 -0.27996 -0.27506 -0.26862 -0.26735 -0.24928 -0.23447 -0.23126 -0.19735 -0.14556 -0.10683 -0.08505 -0.07820 -0.04938 -0.04608 -0.00606 -0.00064 0.00635 0.02992 0.04228 0.06665 0.07296 0.08469 0.08716 0.09163 0.11647 0.12148 0.12711 0.12975 0.14358 0.14765 0.15135 0.16944 0.18118 0.18868 0.19922 0.20104 0.21159 0.23117 0.24307 0.25183 0.25502 0.25776 0.26583 0.27381 0.28411 0.28604 0.29885 0.30043 0.30676 0.31374 0.31735 0.32128 0.33388 0.34116 0.34610 0.34771 0.35142 0.35918 0.36192 0.36847 0.37851 0.37961 0.38313 0.39108 0.39525 0.40586 0.40853 0.41529 0.41955 0.42690 0.43476 0.44055 0.45553 0.45954 0.47264 0.48353 0.50037 0.51151 0.52433 0.52727 0.53704 0.55752 0.57935 0.58507 0.60142 0.60880 0.61171 0.62218 0.62897 0.63143 0.65770 0.67182 0.67626 0.69162 0.70803 0.72146 0.74648 0.76200 0.77193 0.77918 0.78456 0.79087 0.83352 0.84869 0.85366 0.86967 0.88834 0.90393 0.91308 0.91704 0.91959 0.92379 0.93295 0.95474 0.96732 0.97136 0.98367 1.01110 1.03110 1.04004 1.07786 1.08893 1.13152 1.14830 1.16256 1.17513 1.22732 1.25392 1.29383 1.33569 1.35321 1.37618 1.39388 1.41236 1.44135 1.45773 1.69717 1.74324 4.98328 5.03415 5.07132 7.26906 22.23343 22.29362 22.48544 22.50714 22.53254 22.53315 22.58415 22.59114 22.64119 22.67524 22.67902 22.73622 22.75803 31.47223 31.47979 41.40268 41.40894 41.53903 52.86023 191.49763 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 S F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 1.088627 -0.349539 -0.257484 -0.481671 -0.484834 -0.478606 -0.697675 0.517758 -0.139522 0.315077 -0.313673 -0.428446 -0.210359 -0.185824 0.136113 -0.535940 -0.405631 0.509926 -0.208148 -0.410919 0.326398 0.239561 0.322445 0.285057 0.285352 0.267395 0.210596 0.227564 0.226280 0.318036 0.312087 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 S F O O O N N C C C C C C C C C C C C C 1.088627 -0.349539 -0.257484 -0.481671 -0.484834 -0.156161 -0.067552 0.517758 -0.139522 0.315077 0.012724 -0.188884 0.074699 0.099528 0.136113 -0.268545 -0.195036 0.509926 0.019416 -0.184638 0.00000 -4.78612303e+00 1.02508938e+00 1.77754871e-01 3.78994517e+02 5.18942464e+00 1.89944085e+02 -8.62420116e+00 1.53416135e+00 9.20065704e+01 -0.0017 0.0012 0.0013 0.6233 4.5312 8.6384 22.8567 24.8322 38.0682 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4544 24.5622 38.0669 58.5834 69.3139 101.7020 123.5716 143.0077 166.2527 194.5437 210.0080 219.4303 241.2538 280.6874 293.5742 328.1822 362.0444 378.0484 391.1250 393.7723 412.2793 413.8105 428.9717 436.4491 475.3027 511.5869 533.1731 553.0159 563.0157 610.7995 624.8416 663.4410 676.3627 686.4315 715.8154 731.6024 781.2551 793.9127 828.0237 844.9873 852.3772 862.1568 868.9270 910.1343 928.3589 958.7534 965.5988 980.4629 981.6738 992.1050 1002.4211 1030.6854 1050.2627 1090.7443 1114.8519 1124.0635 1185.9870 1188.2057 1216.4093 1269.4178 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