Gaussian 09 GINC-KIMIK2022 CBGUSER 000183943 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:17,16,14,13,11,15,9,8,7,6,5,12,4,10,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s4s6;s5s7;s1s4;s5;s10;s6;s7;s11s12;s13;s14s16;s2s3s12;s8;s9;s11;s13;s15;s14;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11896.inp" -scrdir="/scratch/" chk=000183943.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183943 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 10 27 18 28 18 5 8 10 9 11 7 8 13 9 14 19 20 12 15 21 15 18 16 22 17 24 23 17 25 26 1.3445 1.0439 1.3671 1.0001 1.2309 1.4363 1.3977 1.4514 1.3972 1.4484 1.4316 1.4057 1.4425 1.4076 1.4434 1.0946 1.0894 1.3946 1.3583 1.0887 1.4405 1.4473 1.3639 1.09 1.3641 1.0892 1.0936 1.4367 1.0888 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 5 5 8 4 4 9 7 7 8 6 6 9 4 4 6 5 5 7 1 1 4 5 5 15 10 10 15 6 6 16 7 7 17 11 11 12 13 13 17 14 14 16 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 8 10 10 9 11 11 8 13 13 9 14 14 6 19 19 7 20 20 4 12 12 15 21 21 15 18 18 16 22 22 17 24 24 12 23 23 17 25 25 16 26 26 3 12 12 112.9593 111.648 120.397 117.7349 121.8681 118.9014 119.1416 121.9571 119.3123 119.0464 121.6413 119.7777 118.6162 121.6061 120.567 119.2338 120.1992 121.0445 119.6139 119.3415 114.7936 123.4579 121.7486 121.3485 117.5986 121.0528 118.9687 119.2026 121.8287 120.6237 118.1123 121.264 120.6159 118.1098 121.2743 121.0577 121.9348 117.0075 120.3691 121.326 118.3048 120.7287 121.1307 118.1405 118.936 115.2299 125.8342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 1 1 4 4 5 5 21 21 10 10 18 18 10 10 15 15 6 6 22 22 7 7 24 24 13 13 25 25 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 10 10 18 18 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 4 12 3 12 9 11 9 11 6 19 6 19 1 12 1 12 7 20 7 20 15 21 15 21 9 14 9 14 4 19 4 19 16 22 16 22 5 20 5 20 17 24 17 24 15 18 15 18 12 23 12 23 11 23 11 23 2 3 2 3 17 25 17 25 16 26 16 26 14 26 14 26 179.9493 -0.0563 0.0203 -179.9927 0.0004 -179.9798 179.9761 -0.0041 -0.0006 179.9998 -179.9752 0.0252 179.9599 -0.0347 -0.0648 179.9406 0.0018 179.9993 179.9813 -0.0212 0.042 -179.9501 -179.9375 0.0704 0.0035 -179.9976 -179.9943 0.0046 -0.0014 179.9982 179.9963 -0.0041 -0.0037 179.9961 179.9986 -0.0016 -0.0037 179.9988 179.9975 -0.0001 -0.003 179.9971 179.9959 -0.0041 -179.9576 0.0252 0.0364 -179.9808 -0.0414 179.9625 179.9505 -0.0457 0.0021 179.9984 -179.9802 0.0162 -179.9731 0.0128 0.0092 179.995 0.001 -179.9986 -179.9988 0.0016 0.0002 -179.9997 -179.9998 0.0002 0.0008 -179.9992 -179.9996 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7321 LenP2D= 24637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.63D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01513 0.01597 0.01620 0.01659 0.01685 0.01721 0.01736 0.01802 0.01824 0.01855 0.01890 0.01923 0.02011 0.02031 0.02051 0.02058 0.02063 0.02067 0.02081 0.02127 0.02178 0.02199 0.02274 0.02318 0.09205 0.13281 0.15748 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16550 0.17932 0.21942 0.22006 0.22456 0.22655 0.23185 0.23928 0.24535 0.24607 0.24944 0.24998 0.26019 0.29310 0.31878 0.34310 0.34404 0.34805 0.34821 0.34879 0.34911 0.34957 0.34970 0.35053 0.36552 0.37240 0.37332 0.37461 0.38631 0.39322 0.39838 0.40700 0.41372 0.42472 0.43979 0.45363 0.45951 0.48068 0.49924 0.50373 0.51279 0.52001 0.62160 0.77277 0.90322 RFO step: Lambda=-1.60907757D-07. 1 2 0.00012614 0.00000002 0.00000011 0.00000011 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 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 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 2.59360 1.94740 2.62422 1.87979 2.42829 2.75427 2.66720 2.73521 2.66980 2.73427 2.75736 2.68010 2.72059 2.68375 2.72027 2.06888 2.07322 2.68773 2.61230 2.06973 2.73054 2.74899 2.63123 2.07169 2.63212 2.07202 2.06621 2.71734 2.06977 2.07036 1.88236 1.89944 2.09802 2.07202 2.11314 2.06873 2.08281 2.13164 2.07896 2.07633 2.12790 2.08077 2.07122 2.13120 2.11392 2.07098 2.09829 2.12597 2.07775 2.07946 2.04951 2.13249 2.10118 2.10950 2.07222 2.10147 2.08997 2.05537 2.13784 2.10813 2.07150 2.10356 2.10826 2.07357 2.10135 2.11089 2.11625 2.05605 2.09893 2.09949 2.08476 2.10350 2.09664 2.08304 2.09456 2.02149 2.16714 -3.14116 0.00021 -0.00023 3.14133 0.00006 3.14155 -3.14122 0.00027 -0.00024 3.14159 3.14103 -0.00032 -3.14159 0.00022 0.00032 -3.14105 0.00018 -3.14153 -3.14131 0.00016 -0.00046 3.14124 3.14103 -0.00046 0.00004 -3.14147 3.14144 -0.00008 0.00019 3.14154 -3.14120 0.00015 0.00000 -3.14148 3.14139 -0.00009 -0.00023 3.14148 3.14128 -0.00019 0.00010 -3.14150 -3.14141 0.00017 3.14128 -0.00045 -0.00054 3.14091 0.00015 -3.14145 -3.14155 0.00004 0.00036 -3.14123 -3.14109 0.00050 -3.14147 0.00009 -0.00002 3.14154 0.00005 -3.14150 3.14153 -0.00001 -0.00006 3.14148 3.14155 -0.00009 -0.00002 -3.14156 3.14152 -0.00002 -0.00012 0.00004 -0.00009 -0.00004 0.00014 -0.00006 -0.00002 0.00002 -0.00001 0.00003 -0.00007 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00008 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00010 0.00005 0.00009 0.00000 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00008 -0.00005 0.00022 -0.00012 0.00026 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00023 -0.00028 -0.00011 0.00020 -0.00016 -0.00006 0.00012 -0.00002 0.00011 -0.00020 0.00007 0.00001 0.00008 0.00002 0.00000 0.00000 0.00009 -0.00012 0.00001 -0.00001 0.00015 -0.00010 0.00003 -0.00010 0.00003 0.00002 0.00011 0.00001 0.00001 -0.00021 0.00030 0.00011 0.00009 -0.00020 0.00001 0.00003 -0.00004 0.00003 0.00006 -0.00008 0.00006 0.00003 -0.00009 -0.00011 0.00013 -0.00002 -0.00010 0.00006 0.00004 0.00004 0.00017 -0.00021 -0.00002 -0.00017 0.00018 0.00015 -0.00013 -0.00001 -0.00005 -0.00017 0.00022 -0.00004 -0.00020 0.00024 -0.00004 0.00018 -0.00014 0.00000 0.00021 -0.00021 0.00000 0.00022 -0.00022 0.00012 -0.00003 -0.00009 0.00010 0.00010 0.00015 -0.00015 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 0.00005 0.00010 0.00000 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00008 -0.00005 0.00020 -0.00011 0.00025 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.59327 1.94763 2.62394 1.87968 2.42849 2.75411 2.66714 2.73533 2.66978 2.73438 2.75716 2.68017 2.72060 2.68383 2.72030 2.06888 2.07322 2.68782 2.61218 2.06974 2.73053 2.74914 2.63113 2.07172 2.63202 2.07205 2.06623 2.71745 2.06978 2.07037 1.88215 1.89974 2.09813 2.07211 2.11295 2.06874 2.08284 2.13160 2.07898 2.07639 2.12782 2.08083 2.07125 2.13111 2.11381 2.07111 2.09827 2.12588 2.07780 2.07950 2.04955 2.13267 2.10097 2.10948 2.07205 2.10165 2.09012 2.05524 2.13783 2.10808 2.07134 2.10377 2.10822 2.07338 2.10159 2.11085 2.11643 2.05591 2.09894 2.09970 2.08455 2.10351 2.09686 2.08282 2.09468 2.02146 2.16705 -3.14106 0.00030 -0.00008 3.14118 0.00005 3.14154 -3.14121 0.00028 -0.00024 -3.14158 3.14102 -0.00033 3.14155 0.00018 0.00029 -3.14108 0.00018 -3.14154 -3.14131 0.00016 -0.00045 3.14124 3.14104 -0.00045 0.00004 -3.14148 3.14144 -0.00008 0.00019 3.14153 -3.14120 0.00014 0.00001 -3.14148 3.14140 -0.00009 -0.00023 3.14149 3.14129 -0.00018 0.00010 -3.14150 -3.14141 0.00017 3.14135 -0.00034 -0.00049 3.14101 0.00015 -3.14148 -3.14155 0.00001 0.00032 -3.14124 -3.14117 0.00045 -3.14126 -0.00002 0.00023 3.14148 0.00005 -3.14150 3.14153 -0.00002 -0.00005 3.14149 3.14155 -0.00009 -0.00002 -3.14156 3.14152 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.000590 0.000126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.445944e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 10 27 18 28 18 5 8 10 9 11 7 8 13 9 14 19 20 12 15 21 15 18 16 22 17 24 23 17 25 26 1.3725 1.0305 1.3887 0.9947 1.285 1.4575 1.4114 1.4474 1.4128 1.4469 1.4591 1.4182 1.4397 1.4202 1.4395 1.0948 1.0971 1.4223 1.3824 1.0953 1.4449 1.4547 1.3924 1.0963 1.3929 1.0965 1.0934 1.438 1.0953 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 10 18 5 5 8 4 4 9 7 7 8 6 6 9 4 4 6 5 5 7 1 1 4 5 5 15 10 10 15 6 6 16 7 7 17 11 11 12 13 13 17 14 14 16 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 8 10 10 9 11 11 8 13 13 9 14 14 6 19 19 7 20 20 4 12 12 15 21 21 15 18 18 16 22 22 17 24 24 12 23 23 17 25 25 16 26 26 3 12 12 107.8516 108.8297 120.2075 118.7182 121.0742 118.5296 119.3364 122.134 119.1154 118.965 121.9195 119.2195 118.6719 122.1086 121.1187 118.6583 120.2231 121.8093 119.0462 119.1445 117.4285 122.1829 120.3886 120.8653 118.7294 120.4053 119.7464 117.7642 122.4894 120.7868 118.6884 120.5248 120.7943 118.807 120.3987 120.9451 121.252 117.8029 120.26 120.292 119.448 120.5219 120.1288 119.3493 120.0094 115.8226 124.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 28 28 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 1 1 4 4 5 5 21 21 10 10 18 18 10 10 15 15 6 6 22 22 7 7 24 24 13 13 25 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 10 10 18 18 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 4 12 3 12 9 11 9 11 6 19 6 19 1 12 1 12 7 20 7 20 15 21 15 21 9 14 9 14 4 19 4 19 16 22 16 22 5 20 5 20 17 24 17 24 15 18 15 18 12 23 12 23 11 23 11 23 2 3 2 3 17 25 17 25 16 26 16 26 14 26 14 -179.9754 0.0118 -0.0131 179.9849 0.0033 179.9978 -179.9788 0.0157 -0.0139 -180.0001 179.9677 -0.0184 180.0002 0.0128 0.0183 -179.9692 0.0103 -179.9966 -179.984 0.0091 -0.0265 179.9795 179.9678 -0.0262 0.0025 -179.9932 179.9913 -0.0044 0.011 179.9969 -179.9775 0.0084 0.0001 -179.9938 179.9886 -0.0053 -0.0132 179.9937 179.9823 -0.0107 0.006 -179.9948 -179.9896 0.0096 179.9822 -0.0257 -0.0309 179.9612 0.0085 -179.9916 -179.9977 0.0022 0.0205 -179.9794 -179.9712 0.0289 -179.9927 0.0052 -0.0009 179.9971 0.0027 -179.9945 179.9965 -0.0007 -0.0032 179.9938 179.9976 -0.0054 -0.0012 -179.9983 179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:17,16,14,13,11,15,9,8,7,6,5,12,4,10,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s4s6;s5s7;s1s4;s5;s10;s6;s7;s11s12;s13;s14s16;s2s3s12;s8;s9;s11;s13;s15;s14;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.206025 0.000000 2.641039 2.238803 0.000000 2.356113 4.863295 4.307637 0.000000 3.662255 5.049106 5.112789 1.436337 0.000000 4.159125 7.298055 6.569560 2.434785 2.839533 0.000000 5.010556 7.424286 7.122349 2.817792 2.441743 1.431648 0.000000 2.753449 6.118761 5.204396 1.397741 2.459354 1.405728 2.448716 0.000000 4.796263 6.416988 6.485345 2.440326 1.397230 2.456134 1.407602 2.818920 0.000000 1.344547 3.656265 2.856696 1.451449 2.471880 3.775809 4.268526 2.490503 3.749332 0.000000 4.160208 4.147974 4.818982 2.487387 1.448399 4.287442 3.778791 3.771002 2.488449 2.817208 0.000000 2.412486 2.377025 2.386491 2.486289 2.854974 4.921068 5.115615 3.765098 4.252161 1.394551 2.436960 0.000000 5.073916 8.593107 7.640667 3.764052 4.281609 1.442472 2.477022 2.486822 3.765520 4.977319 5.729740 6.225449 0.000000 6.416797 8.808223 8.565739 4.260848 3.769435 2.472359 1.443432 3.757260 2.488866 5.711838 4.977305 6.531188 2.823317 0.000000 3.701687 2.789691 3.675114 2.856071 2.447433 5.106353 4.889172 4.253753 3.725587 2.442444 1.358319 1.440458 6.523087 6.190215 0.000000 6.399289 9.736331 8.926719 4.873079 5.093997 2.438294 2.833397 3.725956 4.240897 6.189386 6.516891 7.359358 1.363891 2.434751 7.476340 0.000000 6.983686 9.831289 9.342003 5.074381 4.880988 2.825050 2.439258 4.230640 3.728366 6.501708 6.191805 7.490534 2.430178 1.364144 7.328401 1.436732 0.000000 2.845474 1.367099 1.230852 3.800362 4.302136 6.207036 6.525846 4.941497 5.699255 2.451282 3.763451 1.447263 7.428270 7.952938 2.523564 8.633129 8.865414 0.000000 2.408852 6.331200 5.039821 2.155477 3.447389 2.173026 3.446136 1.094560 3.913402 2.712843 4.641554 4.102361 2.727641 4.642497 4.888873 4.084840 4.883269 5.041728 0.000000 5.766716 6.852913 7.223073 3.431602 2.154893 3.441178 2.161280 3.908354 1.089449 4.624358 2.716847 4.888536 4.636084 2.712371 4.069231 4.876389 4.069921 6.318406 5.002849 0.000000 5.248229 4.805791 5.779689 3.458262 2.178090 4.905735 4.104499 4.632667 2.701313 3.905722 1.088671 3.433064 6.322801 5.076944 2.134435 6.932667 6.387715 4.655359 5.582863 2.472673 0.000000 4.888964 8.740558 7.524956 4.096345 4.906579 2.179542 3.453370 2.703771 4.631366 5.084717 6.328602 6.428441 1.089955 3.913194 6.946893 2.142713 3.430503 7.489980 2.485976 5.580188 7.040758 0.000000 4.573204 2.407661 3.942984 3.948962 3.453311 6.181874 5.878875 5.346703 4.632432 3.411859 2.147694 2.168339 7.605667 7.120414 1.093634 8.529070 8.310711 2.712383 5.957799 4.798451 2.498372 8.040518 0.000000 7.160418 9.115101 9.123368 4.885221 4.097610 3.449460 2.179733 4.623710 2.704799 6.308393 5.080143 6.947956 3.912434 1.089163 6.387501 3.433141 2.142383 8.393189 5.585523 2.470948 4.943613 5.002263 7.213498 0.000000 7.191631 10.710803 9.777529 5.856357 6.164170 3.437372 3.921536 4.625000 5.329131 7.114043 7.594198 8.336442 2.142352 3.400681 8.524042 1.088761 2.175551 9.565291 4.805708 5.941713 8.021405 2.495614 9.585932 4.308999 0.000000 8.073495 10.861086 10.424658 6.144996 5.862936 3.914553 3.438401 5.320259 4.626558 7.579461 7.114056 8.536971 3.397440 2.141664 8.302823 2.174805 1.090080 9.925709 5.950600 4.788933 7.204878 4.307959 9.253079 2.493132 2.467103 0.000000 1.043913 3.720459 1.787617 3.280985 4.464933 5.202086 6.015617 3.796622 5.695685 1.998144 4.700869 2.528703 6.101293 7.434256 3.957653 7.434523 8.026096 2.378691 3.405243 6.611402 5.777742 5.860552 4.641915 8.145523 8.207322 9.116046 0.000000 4.734258 1.000141 2.336246 5.713399 6.007133 8.140578 8.350721 6.902518 7.386089 4.412805 5.146140 3.247862 9.388848 9.750548 3.788174 10.574841 10.737776 1.969274 7.002357 7.847016 5.799513 9.457988 3.369249 10.088614 11.522092 11.780371 4.061573 0.000000 1.3035154 0.2218897 0.1896130 -9.92443 -9.92293 -9.92248 -9.92151 -9.91992 -9.91153 -9.91110 -9.91067 -9.90935 -9.90893 -9.90883 -9.90846 -9.90329 -1.04462 -0.99237 -0.95320 -0.81555 -0.78695 -0.74957 -0.71965 -0.69816 -0.68743 -0.65390 -0.62490 -0.57840 -0.57774 -0.55749 -0.54566 -0.51497 -0.49457 -0.47124 -0.45551 -0.44494 -0.43549 -0.42368 -0.41630 -0.41219 -0.39824 -0.38385 -0.38133 -0.37906 -0.37028 -0.35513 -0.35288 -0.34399 -0.32885 -0.31544 -0.31418 -0.30303 -0.29332 -0.28679 -0.28131 -0.26531 -0.24786 -0.23251 -0.22162 -0.18363 -0.09927 -0.07160 -0.03608 -0.01900 -0.00030 0.03064 0.04165 0.07344 0.09843 0.10702 0.10841 0.11256 0.12087 0.13191 0.13540 0.14188 0.14337 0.16431 0.18117 0.18216 0.19368 0.20083 0.21320 0.21997 0.22538 0.23229 0.24028 0.24567 0.25418 0.26009 0.26334 0.26681 0.27724 0.28661 0.29369 0.30851 0.31361 0.32415 0.32906 0.33684 0.33860 0.34910 0.35912 0.36044 0.36559 0.36806 0.37304 0.37902 0.38504 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|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 1.13223 0.85951 0.94211 0.89262 1.16378 1.05616 1.25531 0.35747 0.26346 0.49352 1.13228 0.85946 0.94848 0.88106 0.99547 1.20172 1.27321 0.21124 0.41409 0.51244 1.13240 0.85932 0.96075 0.85923 1.27604 1.07554 1.07127 0.45409 0.22012 0.40384 1.17425 0.81373 0.74928 0.45138 0.91022 0.92744 0.80728 -0.06131 -0.17085 0.23224 1.17433 0.81376 0.75623 0.42859 0.94099 0.91443 0.76513 -0.10030 -0.41581 0.20045 1.17431 0.81377 0.75419 0.43604 0.93426 0.91771 0.77510 -0.08939 -0.33036 0.20863 1.17433 0.81376 0.75594 0.43771 0.93285 0.92281 0.76482 -0.06537 -0.33110 0.20257 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0.51856 0.24859 0.42911 0.16420 0.46625 0.14395 -0.4993 -1.1946 0.0441 1.2955 -80.7814 -96.3714 -108.3215 -3.0694 -0.1877 -0.2944 14.3767 -1.2133 -13.1634 -3.0694 -0.1877 -0.2944 44.7087 -8.5533 7.6202 -28.6489 -12.3190 2.3978 14.7860 4.5255 3.3771 1.5826 -4531.8688 -1009.1843 -116.4947 -95.2465 16.8752 -1.2582 10.6003 30.5200 16.0860 -1149.6860 -1052.3433 -223.8302 4.6466 11.8031 15.6190 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 0 228.1586999999999 AuxInfo=1/0/N:17,16,14,13,11,15,9,8,7,6,5,12,4,10,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s4s6;s5s7;s1s4;s5;s10;s6;s7;s11s12;s13;s14s16;s2s3s12;s8;s9;s11;s13;s15;s14;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.219560 0.000000 2.557912 2.316158 0.000000 2.410153 4.899207 4.292803 0.000000 3.736336 5.102546 5.137896 1.457496 0.000000 4.226384 7.363443 6.564100 2.464263 2.878063 0.000000 5.101165 7.505857 7.150018 2.858431 2.475490 1.459134 0.000000 2.808145 6.163600 5.179931 1.411423 2.487256 1.418247 2.480792 0.000000 4.877291 6.489911 6.518418 2.467233 1.412797 2.483773 1.420180 2.842481 0.000000 1.372477 3.701742 2.845646 1.447409 2.499323 3.792364 4.305597 2.489174 3.781445 0.000000 4.234064 4.218157 4.881168 2.506844 1.446912 4.324513 3.808663 3.798730 2.502832 2.861884 0.000000 2.446630 2.409245 2.422198 2.490110 2.867679 4.954370 5.157360 3.783681 4.280263 1.422284 2.460290 0.000000 5.132357 8.651492 7.620268 3.790509 4.317312 1.439674 2.497267 2.498642 3.790192 4.987802 5.763984 6.255860 0.000000 6.502060 8.889330 8.589483 4.297479 3.800118 2.493352 1.439507 3.784850 2.502469 5.744808 5.005286 6.569963 2.847002 0.000000 3.751786 2.835906 3.731607 2.871405 2.461048 5.151038 4.936534 4.282734 3.759312 2.479936 1.382370 1.444940 6.564532 6.236563 0.000000 6.488429 9.825850 8.939795 4.926652 5.150302 2.462412 2.860114 3.765999 4.280028 6.229935 6.570888 7.416741 1.392387 2.458077 7.542926 0.000000 7.079984 9.930845 9.371525 5.130700 4.938248 2.853904 2.462764 4.271929 3.769688 6.549294 6.247184 7.550954 2.454458 1.392856 7.399282 1.437956 0.000000 2.833735 1.388677 1.284995 3.801463 4.322008 6.234925 6.569849 4.952067 5.734307 2.463064 3.801016 1.454705 7.450569 7.994430 2.542071 8.685206 8.924460 0.000000 2.442845 6.359927 4.989833 2.161675 3.472368 2.184759 3.480000 1.094802 3.937133 2.698016 4.666713 4.114083 2.744443 4.674038 4.910704 4.130125 4.926718 5.040104 0.000000 5.852833 6.932123 7.271273 3.463214 2.169032 3.477355 2.176730 3.939580 1.097100 4.664442 2.728083 4.919373 4.670610 2.732125 4.103865 4.921910 4.118489 6.359769 5.034226 0.000000 5.329204 4.873809 5.849944 3.492820 2.194677 4.962324 4.151256 4.676862 2.735035 3.957112 1.095252 3.456901 6.376990 5.124356 2.154780 7.005357 6.463431 4.693729 5.623054 2.501097 0.000000 4.948575 8.803190 7.502135 4.133080 4.954696 2.188568 3.486080 2.726578 4.667855 5.102243 6.375959 6.469774 1.096292 3.943288 6.998810 2.165921 3.453932 7.519314 2.514516 5.625246 7.106108 0.000000 4.622246 2.470918 4.031752 3.964283 3.461876 6.224970 5.921445 5.375697 4.660599 3.453671 2.162121 2.181094 7.645802 7.162055 1.093392 8.593035 8.378165 2.748629 5.981062 4.825782 2.503967 8.092130 0.000000 7.262959 9.218067 9.174578 4.937700 4.142151 3.484241 2.189871 4.665610 2.733463 6.361483 5.122770 7.003975 3.943469 1.096467 6.451161 3.455909 2.165151 8.455107 5.629382 2.503619 5.004707 5.039756 7.271751 0.000000 7.266145 10.792943 9.774507 5.905515 6.222573 3.457621 3.955238 4.657704 5.375243 7.146068 7.651193 8.389121 2.162604 3.441069 8.589977 1.095274 2.194526 9.609116 4.840506 5.998251 8.100194 2.501671 9.650234 4.349535 0.000000 8.175552 10.960635 10.458423 6.202619 5.915359 3.949367 3.457088 5.367469 4.660484 7.629755 7.162518 8.596801 3.437961 2.161550 8.369729 2.193706 1.095588 9.985924 6.004035 4.826070 7.271068 4.348781 9.315134 2.497610 2.513413 0.000000 1.030519 3.627312 1.633391 3.267958 4.451506 5.245074 6.056264 3.827722 5.702324 1.952642 4.669700 2.456057 6.160669 7.474145 3.892908 7.518820 8.096482 2.268434 3.454856 6.613989 5.748213 5.944203 4.575888 8.191404 8.289120 9.191948 0.000000 4.681554 0.994741 2.358639 5.709521 6.035804 8.162438 8.400064 6.900256 7.435292 4.411368 5.205209 3.249345 9.398846 9.801164 3.824132 10.619642 10.800154 1.951827 6.976785 7.911268 5.867277 9.466360 3.441960 10.167871 11.555302 11.845138 3.915792 0.000000 1.2660678 0.2191509 0.1868142 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7300 LenP2D= 24530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 193 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -802.009135163953 -802.106087918143 -0.096952754191 -802.207845333184 -0.101757415041 -801.518139848785 0.689705484399 -802.215736533242 -0.697596684457 -802.287538807289 -0.071802274047 -802.288377549541 -0.000838742252 -802.288632305082 -0.000254755541 -802.288647683558 -0.000015378476 -802.288664457182 -0.000016773624 -802.288629625300 0.000034831882 -802.288629440162 0.000000185138 -802.288629793706 -0.000000353544 -802.288629828868 -0.000000035162 -802.288629841916 -0.000000013048 -802.288629842268 -0.000000000352 -802.288629842316 -0.000000000048 -802.288629842295 0.000000000020 -802.288629842 18 7.991823195392e+02 -4.242346663092e+03 1.455684396504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96426594e-01 -4.69977821e-01 1.73645726e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021446400 0.037879003 -0.001359083 0.017760055 -0.022763914 0.000523880 0.009210180 0.071012774 -0.002262707 0.012558860 -0.000433124 -0.000094648 0.010002986 -0.008885697 0.000161427 -0.005268837 0.013392046 -0.000344182 -0.011918549 -0.011817773 0.000486836 0.001805763 0.010656252 -0.000357226 -0.003756376 -0.004150641 0.000141435 -0.013396102 -0.002377347 0.000188252 -0.020021363 -0.006326240 0.000388344 0.002470300 -0.013522928 0.000398445 0.021092974 0.005519315 -0.000406846 0.018551393 -0.011602601 0.000146420 0.020231159 0.001745812 -0.000271420 -0.019589048 -0.006299162 0.000414269 -0.017445961 0.012316852 -0.000180147 -0.011430317 -0.040682483 0.001340103 0.000408080 -0.000289459 0.000012451 -0.000666430 -0.004841782 0.000155956 0.000062473 -0.004794607 0.000174738 0.000421421 0.004301031 -0.000136299 -0.000878216 -0.000719177 0.000016462 -0.001507753 -0.004755072 0.000159734 -0.002701540 0.003860093 -0.000085216 -0.003246430 -0.002505255 0.000108159 -0.016355760 -0.014474936 0.000618861 -0.007839361 0.000559020 0.000062003 0.071012774 0.013073628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.299454283720 -802.299473884356 -0.000019600636 -802.299465819603 0.000008064753 -802.299475255724 -0.000009436121 -802.299475566844 -0.000000311120 -802.299475603058 -0.000000036214 -802.299475608064 -0.000000005006 -802.299475608157 -0.000000000093 -802.299475608140 0.000000000017 -802.299475608 9 7.984349969160e+02 -4.220529623285e+03 1.445148142004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824102 -18.794191 -18.780663 -10.050237 -9.993463 -9.932818 -9.930180 -9.928905 -9.928114 -9.926295 -9.918776 -9.917238 -9.916810 -9.915481 -9.915076 -9.914964 -9.914696 -9.910661 -1.031219 -0.985093 -0.942004 -0.811371 -0.784043 -0.745811 -0.719728 -0.696966 -0.687198 -0.652114 -0.623060 -0.580224 -0.574342 -0.553979 -0.543790 -0.516624 -0.489764 -0.469969 -0.459061 -0.442579 -0.438545 -0.416759 -0.415079 -0.413546 -0.398757 -0.383907 -0.379013 -0.375925 -0.372416 -0.356055 -0.348937 -0.348254 -0.335318 -0.318507 -0.312413 -0.306801 -0.296337 -0.287480 -0.280285 -0.266163 -0.249976 -0.233752 -0.223105 -0.184312 -0.107060 -0.080850 -0.041615 -0.026774 -0.005669 0.029948 0.030752 0.085060 0.094204 0.096823 0.105774 0.110614 0.120768 0.125791 0.130301 0.134185 0.134270 0.150425 0.172514 0.179516 0.184878 0.200077 0.211699 0.213634 0.217255 0.229504 0.236937 0.241968 0.247952 0.254516 0.259492 0.260303 0.273248 0.284972 0.292786 0.304006 0.307636 0.317546 0.322674 0.330604 0.337628 0.341855 0.351379 0.354893 0.363132 0.365731 0.365856 0.372356 0.374913 0.384293 0.390557 0.399590 0.405001 0.414966 0.417130 0.418905 0.423731 0.428400 0.441369 0.449079 0.458382 0.469670 0.474502 0.479893 0.497939 0.501810 0.523034 0.540855 0.551158 0.551212 0.562385 0.569047 0.592290 0.604992 0.617066 0.634794 0.645524 0.670012 0.675239 0.682957 0.703450 0.742119 0.744313 0.745973 0.772503 0.772660 0.802783 0.820501 0.830869 0.849819 0.870884 0.919740 0.932136 0.940072 0.948969 0.964432 0.980741 0.987923 1.005716 1.015115 1.033614 1.045740 1.068280 1.096661 1.130540 1.148414 1.152413 1.167867 1.185669 1.214150 1.227246 1.265686 1.288497 1.379910 1.414236 1.423143 1.459006 1.573114 1.710653 1.751446 22.224398 22.416993 22.476320 22.510239 22.560107 22.570822 22.605214 22.632336 22.673581 22.697652 22.732044 22.749775 22.768544 22.779059 22.795637 41.450339 41.529857 41.532201 29.116039 29.115802 29.117476 15.956597 15.954680 15.952732 15.953577 15.952116 15.953525 15.953253 15.954431 15.955745 15.952805 15.954662 15.955339 15.954514 15.952923 15.954090 2.480385 2.543994 2.856592 1.508376 1.543307 1.576540 1.635186 1.666071 1.678430 1.682827 1.729745 1.642244 1.682224 1.507903 1.536781 1.613311 1.563216 1.245625 1.556874 1.863334 1.846560 1.410206 1.430062 1.519547 1.336102 1.509754 1.347608 1.252865 1.503510 1.561491 1.219710 2.155945 1.708051 1.736417 1.279130 1.639559 1.545370 2.311421 1.208529 1.253022 2.538824 1.275725 1.464794 1.390024 1.701645 1.670618 1.598756 1.636030 1.466826 1.590497 1.818353 1.947823 1.185534 1.885942 1.234664 1.360471 1.369984 1.199968 1.676702 1.521217 1.726527 1.686827 1.880267 1.878383 1.669869 1.601122 1.216995 1.159773 1.511266 1.190459 1.849154 1.236204 1.418408 1.709713 1.316590 1.287386 1.365976 1.473224 1.381660 2.036292 1.509459 2.155373 1.363457 2.098397 1.368027 1.861862 1.837869 2.173633 1.543413 1.463267 1.911957 1.427458 1.662601 2.006055 1.466601 2.013958 1.967360 2.485658 2.333718 1.524051 2.220763 2.242457 1.856822 2.098114 1.530485 2.081821 1.559775 2.366842 1.546202 2.411549 2.564874 2.132651 2.399043 1.579591 1.618588 2.698334 2.523602 2.150199 2.798070 2.542780 2.622411 2.729556 3.041611 3.049887 2.716697 2.482530 2.560518 2.355032 2.280542 2.598897 2.325432 2.927240 2.249225 2.320267 2.410008 2.982960 2.832219 2.781333 2.957203 2.812097 2.945691 2.839052 2.852984 2.891987 2.883819 2.879534 2.982156 2.918692 2.818810 2.927670 2.866790 2.873248 2.870328 3.072918 2.955641 2.858825 2.732396 2.922404 2.919878 2.866443 2.884201 4.893551 5.195597 5.100761 57.412822 57.408747 57.405923 57.406807 57.396831 57.405695 57.411336 57.407686 57.402347 57.401971 57.402809 57.395618 57.382215 57.401392 57.377576 105.853034 105.840486 105.846276 7.984349969160D+02 PT1858.400S 2017-10-14T18:26:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.416169 -0.429458 -0.312614 0.166347 0.522208 0.405738 0.391685 -0.586453 -0.677234 0.026134 -0.476333 0.072458 -0.414802 -0.417547 -0.349609 -0.243733 -0.237457 0.158190 0.287647 0.254762 0.246219 0.249640 0.271224 0.245402 0.234418 0.232849 0.406685 0.389803 0.00000 -9.93282 -9.93018 -9.92890 -9.92811 -9.92629 -9.91878 -9.91724 -9.91681 -9.91548 -9.91508 -9.91496 -9.91470 -9.91066 -1.03122 -0.98509 -0.94200 -0.81137 -0.78404 -0.74581 -0.71973 -0.69697 -0.68720 -0.65211 -0.62306 -0.58022 -0.57434 -0.55398 -0.54379 -0.51662 -0.48976 -0.46997 -0.45906 -0.44258 -0.43854 -0.41676 -0.41508 -0.41355 -0.39876 -0.38391 -0.37901 -0.37593 -0.37242 -0.35605 -0.34894 -0.34825 -0.33532 -0.31851 -0.31241 -0.30680 -0.29634 -0.28748 -0.28028 -0.26616 -0.24998 -0.23375 -0.22310 -0.18431 -0.10706 -0.08085 -0.04162 -0.02677 -0.00567 0.02995 0.03075 0.08506 0.09420 0.09682 0.10577 0.11061 0.12077 0.12579 0.13030 0.13418 0.13427 0.15042 0.17251 0.17952 0.18488 0.20008 0.21170 0.21363 0.21726 0.22950 0.23694 0.24197 0.24795 0.25452 0.25949 0.26030 0.27325 0.28497 0.29279 0.30401 0.30764 0.31755 0.32267 0.33060 0.33763 0.34185 0.35138 0.35489 0.36313 0.36573 0.36586 0.37236 0.37491 0.38429 0.39056 0.39959 0.40500 0.41497 0.41713 0.41891 0.42373 0.42840 0.44137 0.44908 0.45838 0.46967 0.47450 0.47989 0.49794 0.50181 0.52303 0.54085 0.55116 0.55121 0.56239 0.56905 0.59229 0.60499 0.61707 0.63479 0.64552 0.67001 0.67524 0.68296 0.70345 0.74212 0.74431 0.74597 0.77250 0.77266 0.80278 0.82050 0.83087 0.84982 0.87088 0.91974 0.93214 0.94007 0.94897 0.96443 0.98074 0.98792 1.00572 1.01511 1.03361 1.04574 1.06828 1.09666 1.13054 1.14841 1.15241 1.16787 1.18567 1.21415 1.22725 1.26569 1.28850 1.37991 1.41424 1.42314 1.45901 1.57311 1.71065 1.75145 22.22440 22.41699 22.47632 22.51024 22.56011 22.57082 22.60521 22.63234 22.67358 22.69765 22.73204 22.74978 22.76854 22.77906 22.79564 41.45034 41.52986 41.53220 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 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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 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|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 1.13228 0.85944 0.94667 0.89778 1.16830 1.04585 1.24577 0.33346 0.27895 0.49519 1.13234 0.85939 0.95280 0.89056 0.99444 1.18345 1.27414 0.21287 0.41070 0.51150 1.13248 0.85926 0.96217 0.88576 1.27274 1.03472 1.08077 0.47080 0.22428 0.42540 1.17428 0.81376 0.74793 0.46818 0.90804 0.91821 0.80385 -0.06891 -0.18920 0.23443 1.17436 0.81379 0.75538 0.44615 0.93510 0.90521 0.76286 -0.10400 -0.40695 0.20301 1.17435 0.81380 0.75317 0.45485 0.92906 0.90870 0.77146 -0.09240 -0.33344 0.21122 1.17436 0.81379 0.75532 0.45325 0.92921 0.91264 0.76113 -0.07662 -0.32892 0.20484 1.17435 0.81387 0.75003 0.61068 0.92000 0.95856 0.73684 0.15608 0.23510 0.22915 1.17433 0.81388 0.74630 0.60638 0.91961 0.93643 0.76696 0.22187 0.22344 0.25753 1.17447 0.81368 0.77287 0.39225 0.96459 0.79222 0.75852 0.09658 0.04074 0.18677 1.17433 0.81403 0.74732 0.55612 0.91481 0.93211 0.78050 0.11925 0.17552 0.25475 1.17419 0.81401 0.74068 0.44346 0.87255 0.91813 0.86905 -0.06270 -0.14131 0.27931 1.17439 0.81400 0.75416 0.55290 0.92117 0.93711 0.75130 0.07905 0.18691 0.24506 1.17438 0.81401 0.75289 0.55124 0.91231 0.94196 0.75895 0.06968 0.19476 0.24973 1.17438 0.81399 0.75025 0.57348 0.95654 0.90470 0.74937 0.10615 0.09442 0.23299 1.17441 0.81414 0.75421 0.53548 0.93626 0.91516 0.75324 0.08029 0.03190 0.24704 1.17442 0.81413 0.75551 0.53609 0.94353 0.91083 0.74606 0.13407 -0.02301 0.24408 1.17460 0.81383 0.80088 0.23040 0.88617 0.82198 0.73966 0.10432 0.09286 0.17503 0.51091 0.20141 0.51510 0.23522 0.51533 0.24016 0.51547 0.23690 0.51205 0.21979 0.51575 0.24154 0.51560 0.25299 0.51572 0.25384 0.43865 0.16433 0.47034 0.13937 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.403699 -0.422197 -0.348387 0.189428 0.515090 0.409218 0.401000 -0.584668 -0.666743 0.007305 -0.468747 0.092657 -0.416039 -0.419906 -0.356282 -0.242147 -0.235710 0.160270 0.287676 0.249688 0.244514 0.247633 0.268163 0.242719 0.231408 0.230437 0.397020 0.390297 0.00000 -3.41885052e-01 -6.58071496e-01 2.29421912e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8690 -1.6727 0.0583 1.8858 -80.6367 -97.4979 -108.9946 -4.2392 -0.1597 -0.2607 15.0730 -1.7882 -13.2848 -4.2392 -0.1597 -0.2607 37.7486 -15.9737 7.6585 -34.5052 -13.1170 2.2993 14.5683 4.1258 3.6617 1.7992 -4593.2231 -1045.8057 -118.0189 -84.7939 16.3932 -26.8969 11.5508 31.4275 16.7043 -1175.2475 -1072.5017 -230.0862 4.7283 12.9029 13.3245 0 -802.2994756 7.662E-9 5.599E-5 11.2064236,-1.329467,-9.8769567,-3.1517721,-0.1187398,-0.1938413 C01 [X(C15H10O3)] -0.3418851 -0.6580715 0.0229422 @ -0.000095094 -0.000103384 0.000009300 -0.000040749 0.000100602 -0.000005561 0.000039791 0.000132471 -0.000000692 -0.000064872 -0.000116865 0.000005707 -0.000016105 0.000080832 -0.000003842 -0.000043778 -0.000087560 0.000003969 0.000002848 0.000104311 -0.000004370 0.000073792 0.000040006 -0.000000053 0.000014337 -0.000040487 -0.000000801 0.000060026 0.000223391 -0.000005976 0.000080404 0.000001195 -0.000003103 -0.000079710 -0.000118483 0.000001764 -0.000051321 -0.000005030 0.000003039 -0.000055838 0.000038991 -0.000002173 -0.000047493 -0.000022439 -0.000001593 0.000066453 0.000060295 -0.000001182 0.000039752 -0.000068562 0.000001042 0.000097993 -0.000186062 0.000011609 -0.000006235 0.000002363 0.000002861 -0.000003806 0.000000158 -0.000003896 -0.000025977 -0.000001762 -0.000004038 0.000029570 0.000007988 0.000002847 0.000014435 0.000008305 -0.000002881 0.000022331 -0.000008834 -0.000003206 -0.000018199 -0.000009802 0.000002824 -0.000012161 0.000034432 -0.000001932 0.000042330 -0.000018747 -0.000001686 -0.000022725 -0.000047322 0.000002021 228.1586999999999 AuxInfo=1/0/N:17,16,14,13,11,15,9,8,7,6,5,12,4,10,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s4s6;s5s7;s1s4;s5;s10;s6;s7;s11s12;s13;s14s16;s2s3s12;s8;s9;s11;s13;s15;s14;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000183943 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:17,16,14,13,11,15,9,8,7,6,5,12,4,10,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s4s6;s5s7;s1s4;s5;s10;s6;s7;s11s12;s13;s14s16;s2s3s12;s8;s9;s11;s13;s15;s14;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12465.inp" -scrdir="/scratch/" chk=000183943-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 000183943 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000215 0.000055 0.004653 0.001067 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.425959e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.6470440163 200 472 200 62 62 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 28 28 28 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 0 228.1586999999999 AuxInfo=1/0/N:17,16,14,13,11,15,9,8,7,6,5,12,4,10,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s4s6;s5s7;s1s4;s5;s10;s6;s7;s11s12;s13;s14s16;s2s3s12;s8;s9;s11;s13;s15;s14;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.219560 0.000000 2.557912 2.316157 0.000000 2.410153 4.899208 4.292802 0.000000 3.736336 5.102546 5.137896 1.457496 0.000000 4.226384 7.363443 6.564099 2.464263 2.878064 0.000000 5.101165 7.505857 7.150017 2.858431 2.475491 1.459134 0.000000 2.808145 6.163601 5.179931 1.411423 2.487257 1.418246 2.480792 0.000000 4.877290 6.489911 6.518417 2.467232 1.412796 2.483773 1.420180 2.842481 0.000000 1.372477 3.701742 2.845645 1.447408 2.499323 3.792364 4.305597 2.489175 3.781444 0.000000 4.234064 4.218157 4.881167 2.506845 1.446912 4.324514 3.808663 3.798731 2.502832 2.861884 0.000000 2.446630 2.409245 2.422197 2.490110 2.867679 4.954370 5.157360 3.783682 4.280263 1.422284 2.460291 0.000000 5.132357 8.651492 7.620268 3.790508 4.317312 1.439673 2.497267 2.498641 3.790191 4.987802 5.763984 6.255861 0.000000 6.502059 8.889330 8.589482 4.297479 3.800119 2.493352 1.439507 3.784850 2.502469 5.744808 5.005286 6.569963 2.847001 0.000000 3.751786 2.835906 3.731606 2.871405 2.461048 5.151039 4.936535 4.282734 3.759312 2.479936 1.382370 1.444940 6.564532 6.236563 0.000000 6.488429 9.825849 8.939794 4.926652 5.150302 2.462411 2.860114 3.765998 4.280028 6.229935 6.570888 7.416741 1.392386 2.458077 7.542926 0.000000 7.079983 9.930845 9.371525 5.130699 4.938248 2.853903 2.462764 4.271928 3.769688 6.549293 6.247184 7.550954 2.454458 1.392856 7.399282 1.437956 0.000000 2.833735 1.388677 1.284994 3.801464 4.322008 6.234925 6.569850 4.952067 5.734307 2.463064 3.801017 1.454705 7.450569 7.994430 2.542072 8.685206 8.924460 0.000000 2.442845 6.359927 4.989833 2.161676 3.472369 2.184759 3.480001 1.094802 3.937133 2.698017 4.666714 4.114083 2.744443 4.674038 4.910704 4.130125 4.926717 5.040104 0.000000 5.852832 6.932123 7.271272 3.463213 2.169032 3.477355 2.176729 3.939580 1.097100 4.664441 2.728083 4.919373 4.670609 2.732125 4.103865 4.921909 4.118488 6.359769 5.034226 0.000000 5.329203 4.873809 5.849943 3.492820 2.194676 4.962323 4.151256 4.676862 2.735035 3.957111 1.095251 3.456902 6.376989 5.124355 2.154780 7.005356 6.463430 4.693729 5.623054 2.501097 0.000000 4.948574 8.803190 7.502135 4.133080 4.954696 2.188568 3.486080 2.726577 4.667855 5.102244 6.375959 6.469775 1.096293 3.943289 6.998810 2.165921 3.453932 7.519314 2.514516 5.625245 7.106108 0.000000 4.622246 2.470919 4.031752 3.964283 3.461876 6.224970 5.921445 5.375698 4.660598 3.453671 2.162120 2.181095 7.645802 7.162055 1.093392 8.593034 8.378165 2.748629 5.981062 4.825782 2.503967 8.092130 0.000000 7.262959 9.218067 9.174578 4.937699 4.142151 3.484241 2.189871 4.665610 2.733463 6.361483 5.122770 7.003976 3.943468 1.096467 6.451161 3.455909 2.165150 8.455108 5.629382 2.503619 5.004706 5.039756 7.271751 0.000000 7.266145 10.792943 9.774507 5.905515 6.222574 3.457621 3.955238 4.657703 5.375244 7.146068 7.651193 8.389122 2.162604 3.441069 8.589977 1.095275 2.194526 9.609116 4.840507 5.998251 8.100193 2.501671 9.650234 4.349535 0.000000 8.175552 10.960636 10.458423 6.202619 5.915360 3.949368 3.457089 5.367469 4.660485 7.629756 7.162519 8.596802 3.437961 2.161550 8.369730 2.193706 1.095589 9.985925 6.004036 4.826070 7.271068 4.348782 9.315134 2.497610 2.513413 0.000000 1.030519 3.627311 1.633391 3.267957 4.451506 5.245073 6.056264 3.827722 5.702323 1.952642 4.669700 2.456057 6.160669 7.474145 3.892907 7.518819 8.096481 2.268434 3.454855 6.613988 5.748213 5.944203 4.575888 8.191404 8.289120 9.191948 0.000000 4.681554 0.994740 2.358639 5.709520 6.035804 8.162438 8.400064 6.900256 7.435291 4.411367 5.205208 3.249345 9.398846 9.801164 3.824131 10.619642 10.800153 1.951826 6.976785 7.911267 5.867277 9.466359 3.441959 10.167870 11.555302 11.845138 3.915791 0.000000 C15H10O3 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 0 228.1586999999999 AuxInfo=1/0/N:17,16,14,13,11,15,9,8,7,6,5,12,4,10,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s4s6;s5s7;s1s4;s5;s10;s6;s7;s11s12;s13;s14s16;s2s3s12;s8;s9;s11;s13;s15;s14;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2660680 0.2191509 0.1868142 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= 8256 NPrTT= 43186 LenC2= 7300 LenP2D= 24530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -802.030163231381 -802.120552379298 -0.090389147917 -802.204315384565 -0.083763005267 -801.547195659781 0.657119724784 -802.235881036093 -0.688685376312 -802.296219767123 -0.060338731029 -802.299034086981 -0.002814319859 -802.299391018292 -0.000356931311 -802.299417473443 -0.000026455151 -802.299432538195 -0.000015064752 -802.299485240436 -0.000052702242 -802.299485076562 0.000000163875 -802.299485382513 -0.000000305951 -802.299485406402 -0.000000023889 -802.299485416277 -0.000000009875 -802.299485416557 -0.000000000280 -802.299485416624 -0.000000000067 -802.299485416645 -0.000000000021 -802.299485417 18 7.984349276174e+02 -4.220529526770e+03 1.445148069719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083716. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 1.44D+03 2.53D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 1.92D+02 2.56D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 1.60D+00 1.34D-01. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 1.09D-03 4.39D-03. 74 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 2.11D-07 4.11D-05. 16 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 1.98D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 4.07D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.580 11.735 179.273 -0.013 0.002 65.167 776.687 33.180 452.335 -0.038 0.029 97.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1703S 2017-10-14T18:34:10.000+02:00 -18.82410 -18.79419 -18.78066 -10.05024 -9.99346 -9.93282 -9.93018 -9.92891 -9.92812 -9.92630 -9.91878 -9.91724 -9.91681 -9.91548 -9.91508 -9.91497 -9.91470 -9.91066 -1.03122 -0.98509 -0.94200 -0.81137 -0.78404 -0.74581 -0.71973 -0.69697 -0.68720 -0.65211 -0.62306 -0.58023 -0.57434 -0.55398 -0.54379 -0.51663 -0.48976 -0.46997 -0.45906 -0.44258 -0.43855 -0.41676 -0.41508 -0.41355 -0.39876 -0.38391 -0.37901 -0.37593 -0.37242 -0.35606 -0.34894 -0.34825 -0.33532 -0.31851 -0.31241 -0.30680 -0.29634 -0.28748 -0.28029 -0.26616 -0.24998 -0.23375 -0.22310 -0.18431 -0.10706 -0.08085 -0.04162 -0.02678 -0.00567 0.02995 0.03075 0.08506 0.09420 0.09682 0.10577 0.11061 0.12076 0.12579 0.13030 0.13418 0.13427 0.15042 0.17251 0.17951 0.18487 0.20007 0.21170 0.21363 0.21725 0.22949 0.23693 0.24195 0.24795 0.25451 0.25949 0.26029 0.27324 0.28496 0.29278 0.30401 0.30764 0.31754 0.32266 0.33060 0.33762 0.34184 0.35137 0.35489 0.36311 0.36572 0.36585 0.37234 0.37491 0.38429 0.39055 0.39958 0.40499 0.41497 0.41713 0.41890 0.42373 0.42840 0.44137 0.44908 0.45838 0.46968 0.47450 0.47990 0.49794 0.50181 0.52303 0.54086 0.55116 0.55122 0.56239 0.56904 0.59229 0.60499 0.61707 0.63480 0.64552 0.67001 0.67524 0.68296 0.70345 0.74212 0.74431 0.74598 0.77251 0.77266 0.80279 0.82051 0.83087 0.84982 0.87089 0.91974 0.93213 0.94008 0.94897 0.96443 0.98073 0.98791 1.00571 1.01512 1.03360 1.04574 1.06827 1.09665 1.13053 1.14841 1.15241 1.16786 1.18567 1.21415 1.22725 1.26568 1.28849 1.37990 1.41423 1.42314 1.45901 1.57311 1.71065 1.75145 22.22440 22.41699 22.47632 22.51024 22.56011 22.57082 22.60521 22.63233 22.67358 22.69765 22.73204 22.74977 22.76854 22.77906 22.79563 41.45034 41.52986 41.53220 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.403694 -0.422196 -0.348384 0.189421 0.515090 0.409221 0.400994 -0.584671 -0.666752 0.007315 -0.468755 0.092665 -0.416041 -0.419905 -0.356300 -0.242151 -0.235707 0.160263 0.287679 0.249694 0.244520 0.247637 0.268171 0.242723 0.231411 0.230437 0.397020 0.390296 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 O O O C C C C C C C C C C C C C C C -0.006674 -0.031900 -0.348384 0.189421 0.515090 0.409221 0.400994 -0.296992 -0.417058 0.007315 -0.224236 0.092665 -0.168404 -0.177183 -0.088129 -0.010740 -0.005270 0.160263 0.00000 -3.45377634e-01 6.56656297e-01 8.12997220e-04 3.65579922e+02 1.17350112e+01 1.79272872e+02 -1.26766394e-02 2.49415572e-03 6.51672219e+01 -8.6372 -0.0008 -0.0008 0.0004 5.9628 12.5870 53.3117 85.3705 122.6010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3003 85.3674 122.6008 140.1672 145.1007 220.3577 251.4275 276.0935 282.7762 300.7367 358.8101 406.9832 408.9059 461.3732 475.7309 502.5429 518.8697 533.8377 561.7467 584.7890 590.1595 616.6343 631.6323 631.6355 709.9440 713.2287 755.8514 758.8783 778.2474 791.3657 804.8462 818.8042 866.4634 886.5330 906.1002 918.3595 927.3222 945.7421 972.8410 981.1587 993.9122 1015.7806 1032.2365 1098.1990 1139.3906 1172.3242 1174.9933 1190.5450 1206.9186 1226.4084 1275.1642 1281.3052 1302.3538 1321.8239 1357.0437 1407.7292 1414.6464 1426.5556 1431.0316 1451.5944 1452.9820 1479.3301 1540.0138 1563.5242 1580.4058 1603.5069 1636.6872 1638.8607 2866.3900 3122.1734 3123.6576 3129.2367 3139.9555 3145.5649 3155.5488 3164.0317 3175.9854 3529.7780 6.7967 5.2243 5.5497 6.6178 9.1441 4.8001 5.7670 5.2986 7.7615 4.0829 5.7690 3.2406 6.8010 8.6302 2.5160 3.1980 6.4084 6.6244 1.9960 5.9232 1.7812 6.6210 4.9688 4.3510 6.6450 3.9408 5.3745 1.2832 3.3714 5.1909 3.0966 1.4595 1.4729 4.8684 1.0888 1.5142 5.0099 1.7997 1.4110 1.3589 1.3554 2.3346 3.8187 1.9788 1.5923 1.2281 1.4547 1.3528 1.6724 1.8610 2.2909 1.5710 3.0097 2.3738 3.2215 3.9957 2.4930 2.4837 7.9186 4.6749 3.3435 2.9744 4.5253 7.1570 4.9033 4.8164 6.0607 5.3427 1.0712 1.0888 1.0884 1.0886 1.0888 1.0954 1.0918 1.1004 1.0962 1.0641 0.0114 0.0224 0.0491 0.0766 0.1134 0.1373 0.2148 0.2380 0.3657 0.2176 0.4376 0.3162 0.6700 1.0824 0.3355 0.4759 1.0165 1.1123 0.3711 1.1934 0.3655 1.4833 1.1680 1.0228 1.9733 1.1811 1.8091 0.4354 1.2031 1.9154 1.1819 0.5765 0.6515 2.2544 0.5267 0.7524 2.5383 0.9484 0.7868 0.7707 0.7889 1.4193 2.3973 1.4061 1.2180 0.9944 1.1833 1.1297 1.4353 1.6491 2.1947 1.5196 3.0077 2.4437 3.4953 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