Gaussian 09 GINC-KIMIK2073 CBGUSER 000206765 EM64L-G09RevD.01 14-Nov-2017 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 208.12929999999994 0 1 AuxInfo=1/0/N:7,8,14,15,12,16,10,9,11,13,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:28OOO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s1;;s4s10;s9s10;s2s3s6;s9;s11s14;s5s10;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27358.inp" -scrdir="/scratch/" chk=000206765.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 000206765 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 14 14 15 16 6 9 13 28 13 5 11 27 16 7 8 13 17 18 19 20 21 22 12 14 11 12 16 15 23 15 24 25 26 1.4571 1.3794 1.382 0.9943 1.2001 1.3591 1.4068 1.0068 1.3548 1.5182 1.5181 1.5503 1.1005 1.0982 1.1 1.1 1.1005 1.0982 1.3816 1.4386 1.4343 1.41 1.4422 1.4155 1.0848 1.3735 1.0916 1.0872 1.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 5 5 11 4 1 1 1 7 7 8 6 6 6 17 17 18 6 6 6 20 20 21 1 1 12 11 11 12 4 4 10 9 9 10 2 2 3 9 9 15 11 11 14 5 5 10 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 9 28 11 27 27 16 7 8 13 8 13 13 17 18 19 18 19 19 20 21 22 21 22 22 12 14 14 12 16 16 10 15 15 10 23 23 3 6 6 15 24 24 14 25 25 10 26 26 121.988 112.4805 111.0988 121.0032 127.898 107.9706 111.0767 111.0755 99.1331 115.4913 109.4021 109.4087 111.2269 112.3109 111.353 107.293 107.7535 106.6421 111.3517 111.2255 112.3086 107.7534 106.6435 107.2971 127.0803 109.4932 123.4265 120.2046 105.0983 134.6971 105.8771 132.1467 121.9762 116.6576 123.2943 120.048 120.0417 108.4241 131.5341 120.325 117.5776 122.0974 117.4101 120.7513 121.8386 109.9552 122.7656 127.2792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 28 28 11 27 5 5 27 27 4 4 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 8 8 1 1 14 14 1 1 12 12 12 12 16 16 11 11 16 16 11 11 12 12 4 4 10 10 9 9 24 24 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 9 9 13 13 5 5 11 11 11 11 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 7 8 13 12 14 3 6 16 16 10 15 10 15 10 26 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 3 2 3 2 3 10 23 10 23 15 24 15 24 4 15 4 15 9 23 9 23 5 26 5 26 14 25 14 25 11 25 11 25 64.9914 -65.011 179.9867 0.0384 -179.9654 0.0001 179.9959 0.003 179.9877 -0.0027 -179.9978 -179.9861 0.0188 -0.002 179.997 162.4224 -77.3068 42.2187 -69.9377 50.3331 169.8586 53.996 174.2668 -66.2078 -42.2026 -162.4044 77.3222 -169.8431 69.9551 -50.3183 66.2268 -53.975 -174.2484 179.9698 -0.0351 -63.7484 116.2467 63.687 -116.3179 179.9971 0.002 0.0015 -179.9937 -179.9975 0.0016 -0.0012 179.9979 -179.9978 -0.0022 0.0014 179.9971 0.0002 179.9955 -179.9988 -0.0035 0.0004 -179.9987 179.9994 0.0004 179.9968 -0.0029 0.0024 -179.9973 -0.0008 179.9989 -179.9999 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 7260 NPrTT= 37500 LenC2= 6572 LenP2D= 22171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.22D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00269 0.00525 0.01464 0.01661 0.01664 0.01721 0.01736 0.01750 0.01878 0.01923 0.01931 0.01984 0.02024 0.02151 0.02165 0.02234 0.04549 0.05202 0.05433 0.05584 0.05709 0.05816 0.06074 0.06502 0.09013 0.13570 0.15467 0.15985 0.16000 0.16000 0.16000 0.16001 0.16024 0.16042 0.16064 0.16110 0.16119 0.17311 0.20918 0.22342 0.23329 0.23723 0.24512 0.24636 0.25050 0.25241 0.27902 0.28433 0.30613 0.30828 0.32443 0.33639 0.33656 0.33678 0.33679 0.34131 0.34470 0.34658 0.35139 0.35409 0.36314 0.36551 0.37997 0.39523 0.40873 0.43146 0.43210 0.43962 0.46565 0.47767 0.48198 0.48805 0.49116 0.49905 0.52304 0.56289 0.99095 RFO step: Lambda=-9.52904177D-08. 1 2 0.00104694 0.00000095 0.00000074 0.00000016 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 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 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 2.79404 2.66335 2.66223 1.88019 2.34702 2.63601 2.62976 1.92088 2.57197 2.92906 2.92987 2.92839 2.08255 2.08008 2.08541 2.08557 2.08266 2.08021 2.66027 2.71465 2.71241 2.69120 2.72325 2.67800 2.06118 2.64479 2.06742 2.06831 2.05709 2.16689 1.89981 1.96528 2.06705 2.25085 1.83177 1.95324 1.95304 1.77875 1.98715 1.88945 1.88805 1.91308 1.94679 1.92007 1.89666 1.89858 1.88779 1.91956 1.91343 1.94817 1.89828 1.88765 1.89584 2.23034 1.94218 2.11066 2.10160 1.83157 2.35002 1.84610 2.31433 2.12276 2.05692 2.14276 2.08351 2.13040 1.91060 2.24218 2.12726 2.04205 2.11387 2.04717 2.13132 2.10470 1.95006 2.07903 2.25410 1.13334 -1.12099 -3.13456 -0.00953 3.13346 0.00128 -3.13982 0.00020 3.14148 -0.00019 3.14120 -3.14142 -0.00003 -0.00013 3.14157 2.96739 -1.21443 0.88048 -1.07947 1.02190 3.11680 1.02078 3.12215 -1.06613 -0.87409 -2.96053 1.22119 -3.11052 1.08622 -1.01524 1.07163 -1.01482 -3.11628 -3.13460 0.00752 -1.07312 2.06901 1.08791 -2.05315 -3.14080 0.00011 -0.00072 3.14018 3.14056 -0.00056 0.00026 -3.14086 -3.14147 0.00029 0.00010 -3.14132 0.00045 -3.14048 -3.14111 0.00115 0.00002 3.14150 3.14159 -0.00012 3.14107 -0.00086 -0.00075 3.14050 0.00049 -3.14078 3.14158 0.00032 -0.00008 -0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00009 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 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 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00015 -0.00011 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00030 0.00033 0.00029 0.00035 0.00038 0.00034 0.00025 0.00029 0.00025 -0.00032 -0.00032 -0.00036 -0.00036 -0.00036 -0.00040 -0.00028 -0.00028 -0.00032 0.00011 0.00016 0.00015 0.00020 0.00006 0.00011 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00003 0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00008 0.00011 0.00036 -0.00008 0.00000 0.00005 0.00006 -0.00005 0.00001 0.00002 -0.00006 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00031 0.00036 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00015 -0.00009 0.00024 -0.00025 0.00005 0.00000 0.00004 0.00008 -0.00003 -0.00015 0.00007 0.00000 0.00004 0.00000 -0.00017 0.00007 0.00002 -0.00005 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00006 0.00008 -0.00002 -0.00020 0.00030 -0.00010 0.00001 -0.00005 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00009 -0.00010 0.00073 0.00087 0.00107 -0.00144 -0.00136 0.00013 0.00040 -0.00013 -0.00007 0.00004 0.00003 -0.00003 -0.00004 0.00017 0.00004 0.00126 0.00140 0.00124 0.00117 0.00130 0.00115 0.00097 0.00110 0.00094 -0.00198 -0.00202 -0.00213 -0.00187 -0.00190 -0.00201 -0.00194 -0.00197 -0.00208 0.00028 0.00058 0.00042 0.00071 0.00030 0.00059 0.00005 0.00002 -0.00004 -0.00007 -0.00009 -0.00010 -0.00001 -0.00003 -0.00002 -0.00001 0.00006 0.00007 0.00005 0.00008 -0.00006 -0.00003 -0.00015 -0.00001 -0.00004 0.00010 -0.00003 0.00004 -0.00004 0.00003 0.00005 -0.00002 0.00007 0.00000 -0.00050 0.00001 -0.00001 0.00005 -0.00006 0.00002 -0.00002 0.00000 -0.00003 0.00007 0.00011 0.00030 -0.00008 0.00001 0.00005 0.00007 -0.00005 0.00001 0.00002 -0.00009 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00021 0.00034 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00006 0.00019 -0.00013 0.00022 -0.00029 0.00006 -0.00003 0.00003 0.00012 -0.00003 -0.00016 0.00006 0.00000 0.00002 0.00000 -0.00019 0.00011 -0.00002 -0.00004 0.00005 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00009 -0.00002 -0.00017 0.00028 -0.00011 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00005 0.00002 0.00008 -0.00010 0.00068 0.00082 0.00103 -0.00159 -0.00147 0.00012 0.00044 -0.00012 -0.00007 0.00004 0.00002 -0.00002 -0.00004 0.00016 0.00004 0.00156 0.00173 0.00153 0.00151 0.00169 0.00149 0.00122 0.00139 0.00119 -0.00231 -0.00234 -0.00249 -0.00223 -0.00226 -0.00241 -0.00221 -0.00225 -0.00240 0.00039 0.00074 0.00056 0.00091 0.00036 0.00070 0.00009 0.00004 -0.00004 -0.00009 -0.00012 -0.00014 -0.00001 -0.00002 -0.00003 -0.00001 0.00006 0.00008 0.00005 0.00010 -0.00007 -0.00002 -0.00014 -0.00001 -0.00003 0.00010 -0.00002 0.00005 -0.00004 0.00003 0.00005 -0.00001 0.00007 0.00000 2.79353 2.66336 2.66222 1.88024 2.34696 2.63603 2.62974 1.92088 2.57194 2.92912 2.92997 2.92869 2.08247 2.08008 2.08547 2.08564 2.08261 2.08022 2.66029 2.71456 2.71237 2.69119 2.72325 2.67800 2.06119 2.64473 2.06743 2.06832 2.05709 2.16710 1.90015 1.96527 2.06702 2.25090 1.83175 1.95323 1.95309 1.77893 1.98702 1.88967 1.88776 1.91314 1.94676 1.92011 1.89678 1.89856 1.88763 1.91962 1.91343 1.94819 1.89828 1.88746 1.89595 2.23033 1.94214 2.11071 2.10164 1.83155 2.35000 1.84613 2.31431 2.12274 2.05684 2.14285 2.08349 2.13023 1.91089 2.24207 2.12726 2.04202 2.11391 2.04717 2.13127 2.10474 1.95008 2.07911 2.25400 1.13402 -1.12017 -3.13354 -0.01112 3.13199 0.00141 -3.13938 0.00008 3.14141 -0.00015 3.14122 -3.14145 -0.00008 0.00003 -3.14158 2.96895 -1.21270 0.88201 -1.07795 1.02359 3.11829 1.02200 3.12354 -1.06494 -0.87639 -2.96287 1.21870 -3.11275 1.08396 -1.01765 1.06941 -1.01707 -3.11868 -3.13421 0.00826 -1.07255 2.06991 1.08827 -2.05245 -3.14071 0.00015 -0.00076 3.14009 3.14044 -0.00069 0.00024 -3.14089 -3.14150 0.00028 0.00016 -3.14124 0.00051 -3.14037 -3.14118 0.00112 -0.00012 3.14149 3.14156 -0.00002 3.14105 -0.00081 -0.00079 3.14053 0.00054 -3.14079 -3.14154 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.005094 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.151983e-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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 14 14 15 16 6 9 13 28 13 5 11 27 16 7 8 13 17 18 19 20 21 22 12 14 11 12 16 15 23 15 24 25 26 1.4785 1.4094 1.4088 0.995 1.242 1.3949 1.3916 1.0165 1.361 1.55 1.5504 1.5496 1.102 1.1007 1.1036 1.1036 1.1021 1.1008 1.4078 1.4365 1.4353 1.4241 1.4411 1.4171 1.0907 1.3996 1.094 1.0945 1.0886 -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 = 0.0001|-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 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 6 13 5 5 11 4 1 1 1 7 7 8 6 6 6 17 17 18 6 6 6 20 20 21 1 1 12 11 11 12 4 4 10 9 9 10 2 2 3 9 9 15 11 11 14 5 5 10 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 9 28 11 27 27 16 7 8 13 8 13 13 17 18 19 18 19 19 20 21 22 21 22 22 12 14 14 12 16 16 10 15 15 10 23 23 3 6 6 15 24 24 14 25 25 10 26 26 124.1535 108.851 112.6023 118.4334 128.9643 104.9524 111.9124 111.9007 101.9147 113.8554 108.2575 108.1772 109.6114 111.543 110.0121 108.6705 108.7808 108.1625 109.9827 109.6316 111.6218 108.7636 108.1545 108.6235 127.7893 111.2787 120.9319 120.4128 104.9412 134.6459 105.7738 132.6011 121.6251 117.8526 122.7712 119.3761 122.0629 109.4696 128.4675 121.8832 117.0008 121.116 117.2943 122.1155 120.5902 111.7302 119.1196 129.1502 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 28 28 11 27 5 5 27 27 4 4 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 8 8 1 1 14 14 1 1 12 12 12 12 16 16 11 11 16 16 11 11 12 12 4 4 10 10 9 9 24 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 6 6 6 9 9 13 13 5 5 11 11 11 11 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 7 8 13 12 14 3 6 16 16 10 15 10 15 10 26 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 3 2 3 2 3 10 23 10 23 15 24 15 24 4 15 4 15 9 23 9 23 5 26 5 26 14 25 14 25 11 25 11 64.9355 -64.2282 -179.5973 -0.546 179.534 0.0735 -179.8984 0.0116 179.9934 -0.0109 179.9775 -179.9903 -0.0019 -0.0076 -180.0015 170.019 -69.5815 50.4476 -61.8489 58.5506 178.5797 58.4866 178.886 -61.0848 -50.0815 -169.6261 69.9692 -178.2196 62.2358 -58.169 61.3998 -58.1448 -178.5495 -179.5994 0.431 -61.4851 118.5453 62.3329 -117.6367 -179.9543 0.0062 -0.0413 179.9193 179.9409 -0.0319 0.0147 -179.9581 -179.9931 0.0169 0.0056 -179.9844 0.0259 -179.936 -179.9724 0.0656 0.0013 179.9944 179.9998 -0.0071 179.9699 -0.0493 -0.0432 179.9376 0.0278 -179.9533 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:7,8,14,15,12,16,10,9,11,13,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:28OOO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s1;;s4s10;s9s10;s2s3s6;s9;s11s14;s5s10;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.533138 0.000000 2.633420 2.238556 0.000000 5.503179 8.848145 8.073601 0.000000 5.956984 9.035964 8.588791 1.359055 0.000000 1.457116 2.380751 2.512244 6.471934 6.670662 0.000000 2.453366 2.883772 3.481432 6.634422 6.665400 1.518151 0.000000 2.453341 2.883265 3.481941 6.634710 6.665443 1.518142 2.567754 0.000000 1.379415 4.792927 3.996120 4.128794 4.597746 2.481029 3.073744 3.073885 0.000000 3.697539 6.762023 6.329796 2.267200 2.291122 4.388334 4.500936 4.500896 2.375927 0.000000 4.115396 7.518325 6.669498 1.406793 2.280917 5.158244 5.431403 5.431739 2.751462 1.434271 0.000000 2.471786 5.355156 5.058826 3.606531 3.683477 2.987313 3.183364 3.183086 1.381595 1.410027 2.465799 0.000000 2.289957 1.382043 1.200145 7.758728 8.094513 1.550345 2.504417 2.504511 3.635597 5.803638 6.387003 4.437752 0.000000 2.301442 5.821495 4.525451 3.750821 4.614825 3.693561 4.340398 4.340939 1.438572 2.807307 2.383262 2.483549 4.521381 0.000000 3.591632 7.124124 5.898905 2.579750 3.670065 4.895518 5.382861 5.383424 2.439478 2.492184 1.415487 2.893291 5.857486 1.373454 0.000000 5.066145 7.894617 7.681599 2.195154 1.354808 5.571305 5.498841 5.498645 3.791438 1.442231 2.283589 2.632277 7.059600 4.208559 3.643580 0.000000 3.393669 2.526357 3.780048 7.668018 7.608869 2.173894 1.100535 2.927556 4.138361 5.492919 6.496826 4.180016 2.709223 5.414176 6.478371 6.386064 0.000000 2.884558 3.849984 4.463750 6.016739 5.870363 2.185539 1.098165 2.798674 3.016341 3.839538 4.948249 2.647965 3.482775 4.359824 5.179358 4.644387 1.770779 0.000000 2.608017 3.365885 3.498608 6.651497 6.810207 2.175087 1.100033 3.508136 3.197922 4.707123 5.440910 3.517855 2.811069 4.220674 5.253895 5.764442 1.777510 1.762944 0.000000 2.607863 3.365342 3.499569 6.651709 6.810004 2.175063 3.508109 1.100034 3.197938 4.706796 5.441209 3.517192 2.811329 4.221404 5.254627 5.763865 3.942852 3.776270 4.321616 0.000000 3.393592 2.525566 3.780370 7.668386 7.609048 2.173862 2.927667 1.100527 4.138489 5.492997 6.497203 4.179886 2.709158 5.414630 6.478895 6.386036 2.866217 3.245521 3.942887 1.777504 0.000000 2.884628 3.849500 4.464169 6.017211 5.870531 2.185504 2.798535 1.098167 3.016619 3.839615 4.948778 2.647734 3.482816 4.360532 5.180123 4.644248 3.245134 2.580551 3.776254 1.762963 1.770820 0.000000 2.815462 4.980892 5.153014 4.433343 4.225516 2.766414 2.725697 2.724748 2.175109 2.167217 3.449731 1.084813 4.314180 3.480153 3.978073 2.968877 3.557694 1.980324 3.321174 3.319652 3.557052 1.979029 0.000000 2.427141 5.703474 4.052920 4.708861 5.663394 3.881305 4.672515 4.673198 2.171393 3.896307 3.397732 3.437148 4.333385 1.091569 2.161285 5.299980 5.686159 4.927453 4.443789 4.444835 5.686700 4.928266 4.341542 0.000000 4.456406 7.970794 6.538365 2.917421 4.200944 5.834057 6.360601 6.361297 3.440283 3.476320 2.181606 3.980417 6.653687 2.154965 1.087218 4.461104 7.456018 6.215898 6.142916 6.143900 7.456662 6.216800 5.065158 2.527010 0.000000 5.554620 8.012190 8.093869 3.222892 2.138701 5.799810 5.580212 5.579742 4.408927 2.262915 3.334031 3.089624 7.338988 5.064609 4.652713 1.076789 6.335475 4.608885 5.963237 5.962248 6.335213 4.608362 3.043909 6.149377 5.515637 0.000000 6.267032 9.693720 8.768579 1.006843 2.066495 7.332658 7.534825 7.535301 4.917938 3.251383 2.175521 4.547820 8.549475 4.304399 2.985995 3.146420 8.587480 6.961819 7.483360 7.483894 8.588020 6.962500 5.417840 5.141085 2.953933 4.125861 0.000000 4.273019 0.994252 2.366099 9.702357 9.954039 3.283669 3.787047 3.786724 5.598610 7.669331 8.346726 6.270913 1.987311 6.503596 7.844366 8.841625 3.376659 4.795571 4.114794 4.114505 3.376075 4.795225 5.951875 6.246993 8.625416 8.989925 10.516496 0.000000 1.5205922 0.2613912 0.2347496 -10.04052 -9.99357 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|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 1.13226 0.85935 0.93866 0.91574 1.00114 1.21522 1.24201 0.18636 0.38697 0.40815 1.13229 0.85946 0.94784 0.87613 0.99612 1.23217 1.24119 0.20924 0.46429 0.47973 1.13247 0.85919 0.97891 0.82407 1.29271 1.06417 1.05086 0.40409 0.25934 0.28898 1.15917 0.83108 0.83306 0.72310 0.98951 1.03342 1.07495 0.20449 0.25087 0.30981 1.15996 0.83020 0.90518 0.78009 1.14757 0.84556 0.85389 0.23786 0.09691 0.15178 1.17445 0.81389 0.75334 0.45609 0.79452 0.85706 0.87443 0.04951 -0.03555 -0.03226 1.17417 0.81429 0.72390 0.71378 0.94682 0.86094 0.93495 0.21218 0.13119 0.23121 1.17417 0.81429 0.72388 0.71380 0.94601 0.94272 0.85395 0.21071 0.24562 0.11843 1.17440 0.81402 0.77735 0.27226 0.76590 0.90840 0.88365 -0.02130 -0.02488 0.03765 1.17429 0.81388 0.75108 0.47144 0.93248 0.85935 0.84403 -0.08462 0.00090 0.07043 1.17430 0.81397 0.75804 0.35344 0.80721 0.90728 0.88758 -0.02647 0.01534 0.07404 1.17420 0.81403 0.74223 0.49833 0.91740 0.88930 0.87277 0.08756 0.22357 0.23839 1.17461 0.81379 0.80827 0.23035 0.88256 0.79972 0.77304 0.13890 0.13340 0.14867 1.17434 0.81408 0.75097 0.55596 0.93365 0.86162 0.83629 0.05231 0.19179 0.20335 1.17431 0.81413 0.74940 0.50734 0.92982 0.86985 0.84625 0.07326 0.16129 0.19142 1.17430 0.81415 0.75784 0.53544 0.83733 0.90441 0.88122 0.14103 0.20741 0.22086 0.50675 0.23713 0.51381 0.25223 0.50807 0.24407 0.50806 0.24402 0.50674 0.23705 0.51381 0.25225 0.51987 0.24274 0.51104 0.22034 0.51735 0.24151 0.51744 0.21432 0.49591 0.17951 0.47059 0.14334 -1.5872 0.6039 0.5608 1.7884 -87.7234 -91.7525 -91.3060 -14.5183 -12.8573 2.8268 2.5372 -1.4919 -1.0453 -14.5183 -12.8573 2.8268 -111.9471 49.4523 -40.4651 22.5265 -18.5904 -38.5367 6.2987 14.7395 -15.9625 27.2390 -4082.9603 -609.6658 -522.4099 -268.4500 -200.9666 -2.5306 -109.6639 92.5562 -123.0690 -887.2945 -867.0351 -166.1313 -46.3656 13.4877 3.6758 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 0 208.12929999999994 AuxInfo=1/0/N:7,8,14,15,12,16,10,9,11,13,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:28OOO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s1;;s4s10;s9s10;s2s3s6;s9;s11s14;s5s10;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.619828 0.000000 2.669967 2.320539 0.000000 5.575673 9.002667 8.177524 0.000000 6.069504 9.222863 8.737092 1.394914 0.000000 1.478540 2.416892 2.517624 6.587957 6.827559 0.000000 2.509788 2.887588 3.516278 6.790894 6.853279 1.549990 0.000000 2.509974 2.895064 3.509631 6.780187 6.844547 1.550418 2.598089 0.000000 1.409382 4.910656 4.059083 4.170309 4.683344 2.551903 3.181116 3.175263 0.000000 3.775595 6.925493 6.445144 2.254498 2.319792 4.518946 4.665689 4.658610 2.425531 0.000000 4.204115 7.690157 6.788799 1.391610 2.318293 5.288128 5.600744 5.590561 2.808442 1.435344 0.000000 2.529753 5.504034 5.160518 3.607689 3.723509 3.104074 3.328588 3.324751 1.407757 1.424122 2.481511 0.000000 2.352342 1.408792 1.241991 7.891930 8.263411 1.549637 2.511739 2.510812 3.728632 5.943633 6.537063 4.561292 0.000000 2.349354 5.958761 4.609210 3.761583 4.668875 3.766476 4.453316 4.443904 1.436529 2.811638 2.405417 2.474749 4.637033 0.000000 3.671478 7.290136 6.008654 2.571893 3.710485 5.006064 5.535144 5.524218 2.479163 2.490312 1.417134 2.899440 6.001717 1.399561 0.000000 5.139156 8.050971 7.794709 2.185837 1.361028 5.699366 5.658459 5.652064 3.837788 1.441080 2.281125 2.643709 7.192869 4.214507 3.641077 0.000000 3.445759 2.521790 3.855732 7.791670 7.751819 2.182568 1.102039 2.861133 4.222715 5.615279 6.636338 4.280427 2.726179 5.520257 6.616411 6.498283 0.000000 2.868749 3.887587 4.474879 6.104667 6.003397 2.206138 1.100729 2.864720 3.038879 3.944769 5.039304 2.729151 3.489799 4.374587 5.237512 4.764083 1.789623 0.000000 2.700532 3.278169 3.466920 6.930271 7.120763 2.188841 1.103553 3.542875 3.386230 4.980210 5.725950 3.752509 2.754712 4.424418 5.512729 6.035440 1.793154 1.785138 0.000000 2.697661 3.293703 3.457537 6.906276 7.100437 2.188905 3.542541 1.103638 3.371855 4.963065 5.702985 3.741297 2.755782 4.403238 5.488418 6.019467 3.864152 3.862516 4.362002 0.000000 3.445664 2.527745 3.845767 7.784752 7.747534 2.183245 2.864631 1.102094 4.219381 5.612477 6.629701 4.280493 2.722450 5.512728 6.607949 6.496663 2.687192 3.234200 3.865463 1.793075 0.000000 2.873181 3.891586 4.471396 6.097174 5.996826 2.207560 2.863201 1.100799 3.037821 3.940368 5.032844 2.728529 3.489735 4.370552 5.231485 4.759336 3.225606 2.690675 3.863655 1.785174 1.789197 0.000000 2.868516 5.130779 5.263704 4.430795 4.249909 2.888687 2.864531 2.867350 2.198578 2.177560 3.464416 1.090731 4.436198 3.479722 3.989913 2.972793 3.640617 2.086469 3.527973 3.527190 3.647370 2.092482 0.000000 2.468020 5.845861 4.136001 4.714732 5.715746 3.943029 4.776333 4.767256 2.165074 3.904295 3.414577 3.438214 4.451594 1.094030 2.176740 5.307950 5.801295 4.931920 4.617072 4.596898 5.792750 4.928660 4.353918 0.000000 4.520508 8.122235 6.623456 2.942580 4.268695 5.929077 6.504229 6.492532 3.470884 3.491508 2.203493 3.993843 6.780885 2.171586 1.094504 4.481718 7.593075 6.268760 6.388832 6.363074 7.583218 6.262322 5.084382 2.521919 0.000000 5.655142 8.195916 8.240405 3.217043 2.116444 5.959200 5.763204 5.759321 4.483141 2.289653 3.349543 3.133678 7.499614 5.095707 4.671847 1.088565 6.464979 4.769924 6.248752 6.237305 6.466308 4.766815 3.079797 6.185122 5.553028 0.000000 6.361305 9.869330 8.893743 1.016484 2.080688 7.466169 7.709023 7.697246 4.979078 3.252272 2.179187 4.565124 8.704933 4.341537 3.000721 3.138798 8.732821 7.060735 7.782317 7.756301 8.724497 7.052517 5.429457 5.171969 3.001788 4.113574 0.000000 4.319569 0.994955 2.392156 9.824668 10.116793 3.289460 3.781930 3.785935 5.679288 7.805514 8.484299 6.393421 1.969879 6.600587 7.970591 8.976675 3.398773 4.823442 3.998796 4.010079 3.399611 4.825260 6.085707 6.345769 8.731882 9.159981 10.658249 0.000000 1.4941879 0.2506120 0.2256100 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= 179 179 179 179 179 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= 7260 NPrTT= 37500 LenC2= 6526 LenP2D= 21957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.56D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.250058585322 -760.249927700628 0.000130884694 -760.465439298692 -0.215511598064 -760.314808294357 0.150631004336 -760.541186106807 -0.226377812451 -760.557717170884 -0.016531064077 -760.558873489844 -0.001156318960 -760.559026489433 -0.000152999589 -760.559033027620 -0.000006538186 -760.559115379003 -0.000082351383 -760.559114250018 0.000001128984 -760.559115787052 -0.000001537033 -760.559115781784 0.000000005268 -760.559115804968 -0.000000023185 -760.559115809786 -0.000000004818 -760.559115809907 -0.000000000121 -760.559115809921 -0.000000000014 -760.559115809922 -0.000000000001 -760.559115810 18 7.577601794011e+02 -3.921882220239e+03 1.330965300408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.24440532e-01 2.37594030e-01 2.20618466e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006542320 -0.004539378 -0.003620387 -0.014772527 0.019854652 0.017078994 -0.003230717 -0.053709214 -0.044846312 -0.030592101 -0.005312309 -0.003338288 0.024201252 0.019844423 0.015736302 -0.008467074 -0.013449165 -0.011133904 -0.001532536 0.018676844 -0.002246077 -0.000673057 0.001061117 0.018838830 -0.003981754 -0.016904224 -0.013885910 0.013157988 -0.000831693 -0.001195034 0.005533006 -0.000022103 -0.000209860 0.007239749 0.007307561 0.005851055 0.004324176 0.042001899 0.035091633 -0.011307899 0.004608610 0.004304361 0.021639344 -0.000413214 -0.001105307 -0.008047678 -0.013882863 -0.011326631 -0.001705897 -0.000903190 0.001618291 0.001018712 0.000509033 0.001209154 -0.001219095 -0.002401071 -0.002749198 -0.001156038 -0.003188062 -0.001813685 -0.001792859 0.001346767 -0.001006765 0.000951556 0.001420217 0.000374156 0.000386920 0.001687755 0.001295321 -0.001383683 -0.000063571 -0.000009068 0.001121425 -0.004216098 -0.003593937 0.005094115 0.006128993 0.004935912 0.008385686 -0.002452102 -0.002351762 0.003351303 -0.002159613 -0.001901886 0.053709214 0.013062082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.571124384331 -760.571169213738 -0.000044829407 -760.571168561478 0.000000652260 -760.571270168736 -0.000101607258 -760.571270139525 0.000000029211 -760.571270338718 -0.000000199193 -760.571270459341 -0.000000120623 -760.571270470310 -0.000000010969 -760.571270471688 -0.000000001378 -760.571270471810 -0.000000000122 -760.571270471812 -0.000000000002 -760.571270471810 0.000000000003 -760.571270472 12 7.570462524661e+02 -3.890043965823e+03 1.315487046566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820594 -18.790581 -18.777926 -14.065005 -14.030312 -10.045868 -9.999595 -9.970134 -9.947897 -9.922818 -9.920521 -9.917905 -9.913684 -9.911039 -9.904759 -9.904615 -1.028033 -0.968937 -0.957076 -0.946394 -0.785145 -0.756427 -0.746706 -0.690217 -0.679177 -0.645610 -0.613545 -0.595059 -0.561579 -0.554321 -0.525490 -0.499112 -0.461877 -0.452790 -0.435002 -0.427532 -0.422448 -0.409073 -0.401789 -0.395686 -0.387196 -0.386132 -0.377476 -0.369562 -0.356180 -0.353758 -0.342742 -0.339132 -0.323566 -0.313251 -0.285768 -0.280226 -0.272864 -0.259609 -0.240175 -0.239296 -0.209267 -0.186377 -0.064589 -0.060828 -0.014491 0.007548 0.023875 0.044163 0.058029 0.079087 0.098960 0.103833 0.106028 0.107343 0.120631 0.124623 0.127839 0.133496 0.143742 0.153619 0.164400 0.164529 0.175660 0.179554 0.179673 0.199062 0.207951 0.214681 0.222237 0.236123 0.244444 0.262157 0.262267 0.273544 0.287217 0.293442 0.297468 0.304440 0.306989 0.317262 0.336793 0.350961 0.356613 0.363907 0.364548 0.374555 0.381585 0.390288 0.391204 0.392738 0.404349 0.410673 0.413085 0.417811 0.432536 0.460807 0.466331 0.469584 0.480541 0.485149 0.516139 0.518516 0.522152 0.534713 0.565450 0.570290 0.576122 0.587321 0.599103 0.639139 0.648937 0.670878 0.671292 0.685204 0.687091 0.728349 0.750075 0.763490 0.791328 0.794143 0.819307 0.833905 0.849882 0.898073 0.915025 0.922460 0.933647 0.946945 0.953867 0.987921 0.996164 1.051171 1.054615 1.088164 1.112862 1.131726 1.134495 1.147801 1.150511 1.180649 1.196823 1.219427 1.230812 1.233044 1.244318 1.334204 1.366421 1.447352 1.477062 1.603505 1.685635 1.848457 22.266140 22.391094 22.525229 22.557465 22.571570 22.601284 22.601610 22.620480 22.658620 22.713810 22.783167 31.430100 31.496868 41.445805 41.518810 41.591019 29.116217 29.115457 29.116778 22.045220 22.049556 15.956290 15.961062 15.957714 15.953576 15.953907 15.955481 15.952940 15.953922 15.954932 15.955551 15.955566 2.499966 2.518981 1.910580 2.863238 1.605284 1.910807 1.648330 1.764689 1.731812 1.350092 1.657439 1.718809 1.652344 1.541646 1.823475 1.298048 1.695853 1.518016 1.576997 1.307119 2.215148 1.514224 1.388397 1.195136 1.417265 1.366488 1.352452 1.525600 1.287787 1.614270 1.869326 1.255343 1.243395 1.528320 2.404534 2.226028 1.510316 1.408869 2.091156 2.334802 1.488230 1.738350 1.738598 2.224316 1.791632 1.689688 1.758342 2.036081 1.514133 1.357692 1.527545 1.389581 1.675273 1.793624 1.297523 1.764384 1.455900 1.217638 1.792246 1.427862 1.231708 1.348713 1.472343 1.198335 1.545037 1.313233 1.501973 1.561732 1.995029 1.561175 1.479038 1.478973 1.632201 2.168346 1.277784 1.530197 1.187750 2.210072 1.344018 1.958639 1.751697 1.974230 2.282524 1.527704 2.299352 1.740617 2.338612 1.590325 1.401176 1.876162 2.285917 1.589334 2.130170 1.653602 1.826554 2.193876 1.601821 2.003602 2.852886 3.100564 2.047364 2.311328 1.873199 1.759230 1.820591 2.633417 2.460146 1.939721 2.455967 3.259864 2.790025 2.314748 2.333996 2.222472 2.249462 2.656520 2.257117 2.740322 2.511110 2.639894 2.381059 2.846862 2.983220 2.816101 2.827086 2.981059 3.128482 2.970279 2.939609 2.870371 2.964294 2.734321 2.847308 2.806251 2.974473 2.867934 2.617281 2.760590 2.600609 2.917297 2.935958 2.543649 3.065168 2.808638 3.050785 2.985161 3.396213 3.011007 3.808604 4.837833 5.166632 5.483658 57.411590 57.407035 57.409501 57.405236 57.403766 57.402628 57.398011 57.378237 57.394729 57.398723 57.384235 80.093158 80.047659 105.854395 105.842737 105.839902 7.570462524661D+02 PT1760.200S 2017-11-14T11:40:28.000+01:00 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.285859 -0.438475 -0.154777 -0.409462 -0.009006 0.294517 -0.743429 -0.743580 0.412546 0.166737 0.235274 -0.457781 0.096691 -0.374369 -0.317069 -0.473995 0.256120 0.233963 0.247858 0.247923 0.256212 0.233936 0.237386 0.268617 0.241136 0.268235 0.324582 0.386071 0.00000 -10.04587 -9.99960 -9.97013 -9.94790 -9.92282 -9.92052 -9.91791 -9.91368 -9.91104 -9.90476 -9.90462 -1.02803 -0.96894 -0.95708 -0.94639 -0.78515 -0.75643 -0.74671 -0.69022 -0.67918 -0.64561 -0.61355 -0.59506 -0.56158 -0.55432 -0.52549 -0.49911 -0.46188 -0.45279 -0.43500 -0.42753 -0.42245 -0.40907 -0.40179 -0.39569 -0.38720 -0.38613 -0.37748 -0.36956 -0.35618 -0.35376 -0.34274 -0.33913 -0.32357 -0.31325 -0.28577 -0.28023 -0.27286 -0.25961 -0.24018 -0.23930 -0.20927 -0.18638 -0.06459 -0.06083 -0.01449 0.00755 0.02388 0.04416 0.05803 0.07909 0.09896 0.10383 0.10603 0.10734 0.12063 0.12462 0.12784 0.13350 0.14374 0.15362 0.16440 0.16453 0.17566 0.17955 0.17967 0.19906 0.20795 0.21468 0.22224 0.23612 0.24444 0.26216 0.26227 0.27354 0.28722 0.29344 0.29747 0.30444 0.30699 0.31726 0.33679 0.35096 0.35661 0.36391 0.36455 0.37455 0.38158 0.39029 0.39120 0.39274 0.40435 0.41067 0.41308 0.41781 0.43254 0.46081 0.46633 0.46958 0.48054 0.48515 0.51614 0.51852 0.52215 0.53471 0.56545 0.57029 0.57612 0.58732 0.59910 0.63914 0.64894 0.67088 0.67129 0.68520 0.68709 0.72835 0.75007 0.76349 0.79133 0.79414 0.81931 0.83391 0.84988 0.89807 0.91503 0.92246 0.93365 0.94694 0.95387 0.98792 0.99616 1.05117 1.05461 1.08816 1.11286 1.13173 1.13450 1.14780 1.15051 1.18065 1.19682 1.21943 1.23081 1.23304 1.24432 1.33420 1.36642 1.44735 1.47706 1.60351 1.68563 1.84846 22.26614 22.39109 22.52523 22.55746 22.57157 22.60128 22.60161 22.62048 22.65862 22.71381 22.78317 31.43010 31.49687 41.44581 41.51881 41.59102 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82059 -18.79058 -18.77793 -14.06501 -14.03031 -10.04587 -9.99960 -9.97013 -9.94790 -9.92282 -9.92052 -9.91791 -9.91368 -9.91104 -9.90476 -9.90462 -1.02803 -0.96894 -0.95708 -0.94639 -0.78515 -0.75643 -0.74671 -0.69022 -0.67918 -0.64561 -0.61355 -0.59506 -0.56158 -0.55432 -0.52549 -0.49911 -0.46188 -0.45279 -0.43500 -0.42753 -0.42245 -0.40907 -0.40179 -0.39569 -0.38720 -0.38613 -0.37748 -0.36956 -0.35618 -0.35376 -0.34274 -0.33913 -0.32357 -0.31325 -0.28577 -0.28023 -0.27286 -0.25961 -0.24018 -0.23930 -0.20927 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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 H 1S 2S 18 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|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 1.13231 0.85935 0.93966 0.92230 0.98168 1.21464 1.23901 0.19992 0.39739 0.41617 1.13236 0.85938 0.95240 0.89162 0.99400 1.21821 1.23266 0.21759 0.45984 0.47787 1.13256 0.85911 0.98247 0.84655 1.29759 1.04054 1.03177 0.42177 0.27015 0.30057 1.15920 0.83107 0.83157 0.73806 0.98598 1.02787 1.07151 0.19374 0.26988 0.32597 1.16011 0.83005 0.91555 0.79982 1.12666 0.83282 0.84630 0.23209 0.10670 0.16216 1.17452 0.81392 0.75011 0.48100 0.78309 0.84736 0.86242 0.04528 -0.01450 -0.01026 1.17421 0.81430 0.72427 0.71825 0.94400 0.84585 0.93302 0.21012 0.12721 0.22522 1.17421 0.81430 0.72420 0.71846 0.94336 0.94044 0.83888 0.20924 0.23790 0.11637 1.17445 0.81407 0.77455 0.29834 0.75142 0.90187 0.87807 -0.02597 -0.01557 0.04716 1.17430 0.81391 0.75198 0.46162 0.92591 0.85944 0.84534 -0.09528 0.00057 0.07188 1.17430 0.81398 0.75972 0.33763 0.81457 0.90571 0.88431 -0.03019 0.00311 0.06512 1.17426 0.81405 0.74174 0.52722 0.90586 0.88064 0.86289 0.09778 0.22416 0.24200 1.17470 0.81381 0.80838 0.25564 0.87058 0.78615 0.75825 0.13842 0.12595 0.14721 1.17437 0.81411 0.75099 0.56691 0.92463 0.85962 0.83259 0.05150 0.19004 0.20414 1.17433 0.81418 0.74783 0.52139 0.91612 0.86860 0.84536 0.08033 0.16152 0.19292 1.17433 0.81414 0.75931 0.54235 0.83938 0.89869 0.87386 0.13166 0.20689 0.22027 0.50639 0.24396 0.51232 0.25138 0.50746 0.24949 0.50738 0.24926 0.50641 0.24400 0.51222 0.25087 0.51701 0.24891 0.51023 0.22586 0.51354 0.24778 0.51279 0.22208 0.49176 0.18290 0.47185 0.14045 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.302433 -0.435935 -0.183073 -0.434843 -0.012269 0.267056 -0.716465 -0.717369 0.401598 0.190328 0.271747 -0.470601 0.120915 -0.368892 -0.322586 -0.460873 0.249651 0.236299 0.243049 0.243359 0.249584 0.236912 0.234080 0.263911 0.238678 0.265125 0.325341 0.387704 0.00000 -5.92458188e-01 2.73498547e-01 2.55077500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5059 0.6952 0.6483 1.7808 -87.5776 -92.0865 -91.7118 -14.6029 -12.9164 3.0770 2.8810 -1.6279 -1.2531 -14.6029 -12.9164 3.0770 -115.2863 49.9636 -40.2864 23.0044 -18.1697 -37.8306 5.8289 15.0064 -15.8412 28.2326 -4293.5535 -621.5470 -531.8639 -263.0094 -194.7156 5.3707 -111.0650 102.9788 -125.2168 -925.2384 -904.7786 -167.9877 -45.0439 14.2108 5.2641 0 -760.5712705 4.332E-9 2.55E-5 2.1419865,-1.2103044,-0.9316821,-10.8569045,-9.6030116,2.2876684 C01[X(C11H12N2O3)] -0.5924582 0.2734985 0.2550775 @ -0.000013079 0.000105991 0.000023140 -0.000014328 -0.000038928 -0.000032025 -0.000006341 0.000012986 0.000027076 0.000021884 0.000025794 0.000014757 -0.000020708 -0.000026976 -0.000020367 0.000095931 -0.000061869 -0.000072942 -0.000007515 0.000025408 0.000026271 -0.000024317 0.000020910 0.000026119 0.000014774 -0.000066840 -0.000016713 -0.000006775 -0.000013135 -0.000004741 -0.000028278 0.000010219 0.000012354 0.000004992 0.000028633 0.000005239 -0.000031265 -0.000019404 0.000015300 0.000013807 0.000013986 0.000027536 -0.000011065 0.000001745 0.000001862 0.000020761 0.000011092 -0.000008984 0.000017001 -0.000009633 -0.000010844 0.000008341 -0.000003476 -0.000008421 -0.000002479 -0.000005003 -0.000016636 -0.000002872 -0.000010708 0.000008921 0.000014995 0.000009588 -0.000006564 0.000012799 -0.000004001 -0.000002881 -0.000002956 0.000006354 -0.000001191 -0.000009279 -0.000007111 0.000006470 0.000003254 -0.000006591 0.000004404 -0.000009524 0.000004910 -0.000006763 0.000001801 -0.000004908 -0.000003767 -0.000039558 0.000000968 0.000013387 208.12929999999994 AuxInfo=1/0/N:7,8,14,15,12,16,10,9,11,13,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:28OOO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s1;;s4s10;s9s10;s2s3s6;s9;s11s14;s5s10;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000206765 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:7,8,14,15,12,16,10,9,11,13,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:28OOO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s1;;s4s10;s9s10;s2s3s6;s9;s11s14;s5s10;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20979.inp" -scrdir="/scratch/" chk=000206765-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206765 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000043 0.032938 0.007384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.319041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.9394104141 184 432 184 58 58 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 0 208.12929999999994 AuxInfo=1/0/N:7,8,14,15,12,16,10,9,11,13,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:28OOO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s1;;s4s10;s9s10;s2s3s6;s9;s11s14;s5s10;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.619828 0.000000 2.669967 2.320539 0.000000 5.575673 9.002667 8.177524 0.000000 6.069503 9.222862 8.737091 1.394914 0.000000 1.478539 2.416892 2.517625 6.587957 6.827558 0.000000 2.509788 2.887588 3.516278 6.790894 6.853279 1.549990 0.000000 2.509974 2.895064 3.509631 6.780187 6.844547 1.550419 2.598088 0.000000 1.409383 4.910656 4.059084 4.170309 4.683343 2.551902 3.181116 3.175263 0.000000 3.775595 6.925494 6.445145 2.254497 2.319791 4.518946 4.665690 4.658611 2.425531 0.000000 4.204115 7.690156 6.788799 1.391610 2.318292 5.288127 5.600743 5.590560 2.808442 1.435344 0.000000 2.529752 5.504033 5.160518 3.607690 3.723509 3.104073 3.328588 3.324751 1.407756 1.424123 2.481511 0.000000 2.352341 1.408793 1.241991 7.891929 8.263411 1.549637 2.511738 2.510812 3.728631 5.943633 6.537062 4.561291 0.000000 2.349354 5.958761 4.609210 3.761583 4.668875 3.766476 4.453316 4.443904 1.436530 2.811638 2.405417 2.474749 4.637032 0.000000 3.671478 7.290136 6.008654 2.571893 3.710484 5.006064 5.535144 5.524218 2.479163 2.490312 1.417134 2.899440 6.001717 1.399562 0.000000 5.139156 8.050970 7.794709 2.185837 1.361029 5.699366 5.658459 5.652064 3.837788 1.441079 2.281125 2.643710 7.192868 4.214507 3.641076 0.000000 3.445758 2.521790 3.855731 7.791670 7.751818 2.182568 1.102039 2.861133 4.222714 5.615279 6.636337 4.280426 2.726178 5.520256 6.616411 6.498282 0.000000 2.868749 3.887587 4.474880 6.104667 6.003397 2.206138 1.100730 2.864720 3.038878 3.944768 5.039303 2.729150 3.489798 4.374587 5.237511 4.764082 1.789623 0.000000 2.700532 3.278170 3.466920 6.930270 7.120762 2.188841 1.103553 3.542875 3.386230 4.980210 5.725950 3.752509 2.754711 4.424418 5.512729 6.035440 1.793153 1.785138 0.000000 2.697661 3.293704 3.457537 6.906276 7.100436 2.188906 3.542541 1.103639 3.371855 4.963065 5.702984 3.741296 2.755783 4.403238 5.488418 6.019466 3.864152 3.862516 4.362003 0.000000 3.445663 2.527745 3.845768 7.784752 7.747533 2.183245 2.864630 1.102094 4.219381 5.612477 6.629700 4.280493 2.722451 5.512728 6.607948 6.496663 2.687192 3.234200 3.865463 1.793076 0.000000 2.873182 3.891586 4.471397 6.097174 5.996826 2.207561 2.863201 1.100799 3.037821 3.940369 5.032844 2.728529 3.489735 4.370553 5.231485 4.759336 3.225606 2.690675 3.863656 1.785174 1.789196 0.000000 2.868516 5.130778 5.263704 4.430795 4.249909 2.888687 2.864531 2.867350 2.198578 2.177560 3.464415 1.090731 4.436197 3.479722 3.989913 2.972793 3.640616 2.086469 3.527973 3.527190 3.647369 2.092482 0.000000 2.468020 5.845861 4.136001 4.714731 5.715745 3.943029 4.776334 4.767256 2.165074 3.904295 3.414577 3.438214 4.451594 1.094030 2.176740 5.307950 5.801294 4.931920 4.617072 4.596898 5.792750 4.928661 4.353918 0.000000 4.520508 8.122235 6.623456 2.942580 4.268694 5.929076 6.504228 6.492532 3.470884 3.491508 2.203493 3.993843 6.780885 2.171586 1.094504 4.481718 7.593075 6.268759 6.388831 6.363074 7.583217 6.262322 5.084382 2.521918 0.000000 5.655141 8.195915 8.240404 3.217043 2.116445 5.959199 5.763204 5.759320 4.483141 2.289652 3.349543 3.133678 7.499613 5.095707 4.671847 1.088565 6.464978 4.769923 6.248751 6.237305 6.466307 4.766815 3.079797 6.185121 5.553028 0.000000 6.361305 9.869330 8.893743 1.016484 2.080687 7.466168 7.709022 7.697246 4.979077 3.252272 2.179187 4.565125 8.704932 4.341537 3.000720 3.138798 8.732821 7.060734 7.782316 7.756300 8.724497 7.052517 5.429457 5.171968 3.001788 4.113574 0.000000 4.319570 0.994956 2.392156 9.824668 10.116793 3.289461 3.781930 3.785936 5.679288 7.805515 8.484299 6.393421 1.969880 6.600587 7.970592 8.976676 3.398774 4.823443 3.998797 4.010080 3.399611 4.825260 6.085707 6.345769 8.731882 9.159981 10.658249 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:7,8,14,15,12,16,10,9,11,13,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:28OOO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s1;;s4s10;s9s10;s2s3s6;s9;s11s14;s5s10;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4941879 0.2506121 0.2256100 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= 7260 NPrTT= 37500 LenC2= 6526 LenP2D= 21957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.56D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.268219841154 -760.229753634672 0.038466206482 -760.458216950728 -0.228463316056 -760.223848053316 0.234368897411 -760.544923779483 -0.321075726167 -760.568488444184 -0.023564664700 -760.571166116871 -0.002677672687 -760.571400927809 -0.000234810938 -760.571410965454 -0.000010037646 -760.571413184552 -0.000002219098 -760.571271278800 0.000141905752 -760.571271444343 -0.000000165543 -760.571271511261 -0.000000066918 -760.571271691544 -0.000000180283 -760.571271710716 -0.000000019172 -760.571271711238 -0.000000000522 -760.571271711429 -0.000000000191 -760.571271711414 0.000000000016 -760.571271711418 -0.000000000005 -760.571271711 19 7.570461443302e+02 -3.890043922329e+03 1.315487095873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 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= 8.40D-15 1.15D-09 XBig12= 4.07D+02 1.28D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.95D+02 3.13D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 7.64D-01 8.36D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 8.20D-04 2.98D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 1.41D-07 3.63D-05. 12 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 8.59D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.83D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.646 5.127 145.092 -0.112 0.011 76.697 369.018 22.188 327.328 -0.395 0.002 114.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1410.800S 2017-11-14T11:46:27.000+01:00 -18.82059 -18.79057 -18.77794 -14.06500 -14.03031 -10.04588 -9.99960 -9.97012 -9.94790 -9.92282 -9.92052 -9.91791 -9.91368 -9.91104 -9.90476 -9.90463 -1.02804 -0.96893 -0.95707 -0.94640 -0.78514 -0.75643 -0.74671 -0.69022 -0.67917 -0.64561 -0.61355 -0.59506 -0.56158 -0.55432 -0.52549 -0.49911 -0.46188 -0.45279 -0.43500 -0.42753 -0.42245 -0.40907 -0.40179 -0.39569 -0.38720 -0.38613 -0.37748 -0.36956 -0.35618 -0.35376 -0.34274 -0.33913 -0.32356 -0.31325 -0.28577 -0.28022 -0.27286 -0.25961 -0.24018 -0.23930 -0.20927 -0.18638 -0.06459 -0.06083 -0.01449 0.00755 0.02388 0.04416 0.05803 0.07908 0.09896 0.10383 0.10603 0.10734 0.12065 0.12463 0.12785 0.13349 0.14375 0.15362 0.16441 0.16453 0.17567 0.17956 0.17967 0.19906 0.20791 0.21469 0.22224 0.23613 0.24444 0.26216 0.26226 0.27354 0.28721 0.29346 0.29748 0.30445 0.30698 0.31727 0.33680 0.35095 0.35660 0.36390 0.36456 0.37453 0.38158 0.39029 0.39120 0.39271 0.40435 0.41074 0.41307 0.41779 0.43255 0.46079 0.46640 0.46958 0.48053 0.48514 0.51614 0.51850 0.52215 0.53470 0.56544 0.57032 0.57611 0.58733 0.59912 0.63915 0.64893 0.67088 0.67130 0.68520 0.68709 0.72837 0.75009 0.76351 0.79132 0.79417 0.81930 0.83391 0.84989 0.89811 0.91500 0.92247 0.93365 0.94696 0.95387 0.98794 0.99614 1.05115 1.05461 1.08819 1.11287 1.13175 1.13450 1.14781 1.15052 1.18067 1.19686 1.21943 1.23083 1.23305 1.24435 1.33424 1.36644 1.44737 1.47708 1.60347 1.68561 1.84852 22.26614 22.39109 22.52523 22.55746 22.57157 22.60128 22.60160 22.62047 22.65862 22.71381 22.78317 31.43010 31.49687 41.44580 41.51880 41.59103 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.302479 -0.435925 -0.183028 -0.434816 -0.012255 0.266702 -0.716434 -0.717238 0.401955 0.190285 0.271730 -0.470857 0.120842 -0.368796 -0.322582 -0.460853 0.249666 0.236338 0.243060 0.243336 0.249585 0.236912 0.234117 0.263875 0.238690 0.265112 0.325334 0.387723 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 O O O N N C C C C C C C C C C C -0.302479 -0.048202 -0.183028 -0.109482 -0.012255 0.266702 0.012629 0.012596 0.401955 0.190285 0.271730 -0.236740 0.120842 -0.104921 -0.083891 -0.195741 0.00000 6.09557434e-01 -3.45468159e-01 4.72269019e-03 2.04645978e+02 5.12669193e+00 1.45092082e+02 -1.11546152e-01 1.13781178e-02 7.66972868e+01 -2.4743 -0.0006 0.0003 0.0006 1.6470 12.0257 28.0884 39.2671 61.0418 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 27.8872 39.2566 61.0114 88.6987 131.0010 163.5715 180.2053 201.3305 227.8697 254.3603 272.4808 325.0275 334.5017 350.7914 395.4533 406.3290 431.0384 486.0845 511.5443 526.7339 580.6619 591.6560 599.7649 610.7565 646.1795 702.5605 724.0556 745.4683 746.4637 788.0600 810.0859 819.2644 863.4995 863.8978 916.8515 925.2011 925.5161 950.9980 956.4989 1010.2754 1017.0388 1045.9561 1125.6635 1153.2310 1167.8455 1171.6363 1200.4438 1211.9791 1240.2846 1255.8405 1284.8611 1301.4380 1340.9926 1380.3799 1387.7406 1398.9878 1425.9572 1461.9431 1466.4844 1467.3370 1475.3919 1485.9099 1489.7303 1587.9253 1633.1004 1683.7752 3009.2261 3011.2614 3107.6570 3110.7918 3119.7437 3122.9787 3147.6014 3174.7906 3191.0571 3223.5582 3524.8180 3628.6105 4.7235 10.3555 3.5965 5.9980 1.5396 2.6755 2.7247 1.3511 4.4114 3.8348 2.6274 4.2274 3.0026 4.9807 4.0359 4.5884 2.9531 6.6047 5.6740 1.6941 1.1816 3.7129 6.5922 2.4239 3.0546 4.8801 5.3521 4.6001 3.4861 5.5358 1.5391 1.2463 1.6416 3.2241 4.3681 1.5818 2.4743 1.3243 2.7557 1.2760 3.1638 4.7278 1.4422 1.8246 2.3213 4.0786 1.9480 1.8845 2.2638 1.9510 2.2838 2.3832 3.4277 1.1796 3.2702 1.2365 2.4655 1.0468 3.6045 1.0557 1.1750 1.8206 1.4528 6.3554 7.5797 9.7441 1.0353 1.0360 1.1001 1.0996 1.1000 1.0997 1.0889 1.0964 1.0908 1.0974 1.0642 1.0820 0.0022 0.0094 0.0079 0.0278 0.0156 0.0422 0.0521 0.0323 0.1350 0.1462 0.1149 0.2631 0.1979 0.3611 0.3719 0.4463 0.3233 0.9195 0.8748 0.2769 0.2347 0.7658 1.3972 0.5327 0.7515 1.4192 1.6532 1.5062 1.1445 2.0256 0.5951 0.4929 0.7212 1.4177 2.1634 0.7978 1.2487 0.7057 1.4854 0.7673 1.9281 3.0474 1.0767 1.4297 1.8653 3.2987 1.6539 1.6309 2.0518 1.8129 2.2214 2.3782 3.6317 1.3242 3.7105 1.4258 2.9537 1.3182 4.5672 1.3392 1.5069 2.3684 1.8996 9.4418 11.9104 16.2764 5.5236 5.5348 6.2599 6.2692 6.3080 6.3191 6.3563 6.5108 6.5445 6.7188 7.7904 8.3940 2.7522 0.5710 0.8531 2.1762 0.0468 0.0011 0.5484 0.0027 0.5857 1.0370 0.7134 4.2521 3.3214 0.0144 4.6524 1.6983 2.8584 9.4748 5.7778 53.9945 136.6309 27.6461 0.8899 36.1738 32.2668 7.0964 26.6259 6.3205 2.7499 24.1203 41.1987 18.3928 46.9908 7.0242 29.1137 2.8011 22.6764 0.0618 28.1370 0.5490 411.2790 2.8299 19.7772 141.7068 88.7130 22.2713 119.1009 36.3239 17.7263 6.5849 5.9371 38.8767 31.8390 29.4371 23.2724 13.9863 7.4903 1.8237 24.9814 0.1712 33.4411 31.7937 101.5300 14.2428 30.7988 209.8818 15.9819 4.6833 6.8605 15.6866 0.6333 41.4839 7.4252 5.5221 13.3599 3.0536 32.2040 81.3475 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.06 -0.14 0.10 0.00 0.14 -0.10 0.00 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 -0.02 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