Gaussian 09 GINC-KIMIK2024 CBGUSER 000243208 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,8,7,9,6,5,10,11,3,4,1,2/E:(7,8)(11,12)/CRV:1.3,2.3/rA:28OOCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;;s1s9;s2s9;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15861.inp" -scrdir="/scratch/" chk=000243208.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 000243208 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 4 10 4 11 4 5 6 13 14 7 15 16 8 17 18 12 19 20 12 21 10 11 22 23 24 25 26 27 28 1.4375 1.4428 1.4377 1.4427 1.5383 1.5385 1.5405 1.12 1.1056 1.5357 1.1059 1.1079 1.4991 1.1107 1.1098 1.5007 1.1081 1.1112 1.337 1.0888 1.53 1.53 1.1104 1.1034 1.1035 1.105 1.105 1.1035 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 7 7 15 3 3 3 8 8 17 5 5 5 12 12 19 6 6 12 10 10 10 11 11 22 1 1 1 9 9 24 2 2 2 9 9 26 7 7 8 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 11 5 6 13 6 13 13 2 3 14 3 14 14 7 15 16 15 16 16 8 17 18 17 18 18 12 19 20 19 20 20 12 21 21 11 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 28 114.0411 114.0312 110.1995 110.1042 107.7896 110.8018 109.0001 108.8756 109.3222 105.8102 109.7244 105.7383 109.6945 116.3 110.2728 110.186 109.667 109.7774 110.4149 106.4536 111.9638 108.9816 110.5865 110.665 108.8346 105.6228 112.6848 109.5675 109.7869 110.0772 108.6433 105.8489 123.4817 114.805 121.708 109.414 109.1441 111.2529 109.1444 111.2544 106.5554 110.1282 108.8841 102.0999 112.4811 112.6478 110.062 110.1187 102.1046 108.8893 112.6472 112.4825 110.0611 123.4108 114.9232 121.6581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 10 4 4 4 11 11 11 4 4 4 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 5 5 19 19 20 20 6 6 21 21 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 10 10 10 4 4 4 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 3 14 9 24 25 1 3 14 9 26 27 1 2 14 1 2 14 1 2 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 12 19 20 12 19 20 12 19 20 12 21 12 21 12 21 8 28 8 28 8 28 7 28 7 28 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 -58.0446 -171.4991 62.2929 56.5699 -67.1951 176.4378 58.0629 171.5641 -62.2929 -56.6009 -176.4664 67.1631 178.2828 62.365 -59.6296 -59.1946 -175.1125 62.893 59.4419 -56.4759 -178.4705 -177.6146 61.0453 -55.8183 60.2741 -61.066 -177.9297 -59.5161 179.1438 62.2802 -167.7585 69.4815 -46.2028 -45.5914 -168.3515 75.9642 74.2733 -48.4868 -164.1711 -44.2482 -167.167 76.9902 77.3347 -45.5841 -161.4269 -165.6006 71.4806 -44.3621 16.782 -164.0398 138.5813 -42.2405 -105.7759 73.4023 15.6733 -165.3378 138.3067 -42.7043 -106.214 72.775 -1.5253 179.5518 179.3515 0.4287 -52.0488 69.6011 -165.3039 67.3194 -171.0307 -45.9357 -175.3805 -53.7306 71.3644 52.0657 165.3204 -69.5851 -67.3024 45.9524 171.0469 175.3965 -71.3487 53.7458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 5460 NPrTT= 27328 LenC2= 5181 LenP2D= 17855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00483 0.00555 0.00601 0.01202 0.01230 0.01343 0.01744 0.01832 0.02951 0.03046 0.03521 0.03766 0.03865 0.04166 0.04684 0.04878 0.05020 0.05260 0.05270 0.05443 0.05746 0.05882 0.05918 0.06278 0.06458 0.07650 0.07947 0.08114 0.08386 0.09344 0.09369 0.09910 0.10225 0.11399 0.11531 0.11821 0.12065 0.12605 0.14089 0.14830 0.15529 0.15992 0.17471 0.19115 0.19463 0.20113 0.21937 0.22796 0.27251 0.27711 0.27994 0.28657 0.28791 0.30641 0.31518 0.31608 0.31899 0.32387 0.32477 0.32544 0.32635 0.32800 0.32932 0.32966 0.33046 0.33126 0.33138 0.33259 0.33302 0.33347 0.34963 0.35035 0.37022 0.37254 0.38867 0.39582 0.55324 RFO step: Lambda=-3.20787836D-07. 1 2 3 0.00146014 0.00000193 0.00000000 0.00000179 0.00000136 0.00000136 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 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.76977 2.79282 2.76879 2.79241 2.88877 2.92676 2.92798 2.09408 2.11959 2.92225 2.09719 2.08623 2.86960 2.08917 2.10280 2.87117 2.09496 2.09959 2.56958 2.07738 2.91353 2.91371 2.08707 2.09342 2.10515 2.08131 2.08135 2.10512 2.07738 1.92997 1.93062 1.94452 1.93674 1.86166 1.92674 1.89402 1.89799 1.94089 1.89406 1.88764 1.89436 1.88900 1.95857 1.93178 1.90197 1.91829 1.90444 1.93086 1.87536 1.95309 1.91218 1.91639 1.92507 1.91245 1.84139 1.95462 1.91790 1.91870 1.91363 1.91111 1.84468 2.15741 2.03958 2.08616 1.89836 1.91028 1.92582 1.91038 1.92573 1.89321 1.92544 1.90640 1.84205 1.92297 1.96147 1.90334 1.92552 1.84188 1.90667 1.96144 1.92281 1.90335 2.14720 2.04900 2.08699 -1.05611 -3.13859 1.01576 1.01300 -1.10316 3.13589 1.05590 3.13820 -1.01516 -1.01231 -3.13511 1.10387 -3.12645 1.04529 -1.04153 -0.97194 -3.08339 1.11298 1.09265 -1.01879 -3.10561 -3.04059 1.14824 -0.90258 1.08241 -1.01195 -3.06277 -0.99605 -3.09041 1.14196 -2.94903 1.19334 -0.82131 -0.78435 -2.92517 1.34337 1.29169 -0.84913 -2.86378 -0.79277 -2.92408 1.33588 1.30010 -0.83120 -2.85443 -2.92344 1.22844 -0.79478 0.24306 -2.88899 2.37654 -0.75552 -1.88691 1.26422 0.24798 -2.89064 2.38172 -0.75689 -1.88502 1.25955 0.03369 -3.11094 -3.11768 0.02087 -0.96239 1.14388 -3.01288 1.12405 -3.05287 -0.92644 -3.07704 -0.97077 1.15566 0.96185 3.01217 -1.14470 -1.12452 0.92579 3.05211 3.07656 -1.15632 0.97000 0.00003 0.00016 0.00003 0.00016 0.00003 0.00002 0.00002 -0.00001 -0.00009 0.00003 -0.00001 0.00000 -0.00005 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00004 -0.00004 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00010 0.00028 0.00005 0.00029 -0.00030 0.00019 0.00018 0.00000 -0.00030 0.00006 -0.00004 0.00006 -0.00020 0.00011 -0.00010 -0.00014 0.00001 -0.00004 -0.00011 -0.00008 0.00003 0.00001 0.00004 -0.00010 -0.00014 0.00002 0.00001 -0.00013 -0.00010 0.00038 0.00037 -0.00002 0.00017 -0.00020 0.00006 -0.00003 0.00000 -0.00036 0.00006 0.00013 -0.00009 0.00011 0.00015 -0.00002 0.00023 -0.00008 -0.00004 0.00004 -0.00013 0.00000 -0.00019 0.00022 -0.00004 0.00016 -0.00016 -0.00005 0.00004 -0.00008 0.00006 0.00014 -0.00011 0.00009 -0.00020 0.00011 0.00015 -0.00042 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0.00000 0.00005 -0.00003 0.00008 -0.00027 -0.00026 0.00023 -0.00005 -0.00001 -0.00006 -0.00005 -0.00003 0.00009 -0.00008 -0.00004 0.00014 -0.00012 0.00023 0.00009 -0.00015 -0.00021 0.00028 -0.00047 -0.00020 0.00005 0.00006 0.00030 -0.00005 0.00002 -0.00028 0.00020 0.00006 0.00005 0.00034 -0.00037 0.00001 0.00012 0.00002 -0.00015 0.00004 -0.00001 -0.00012 0.00004 0.00007 -0.00003 0.00003 -0.00012 0.00010 -0.00004 0.00003 0.00009 -0.00001 0.00017 -0.00024 -0.00022 -0.00002 -0.00023 0.00053 -0.00024 0.00015 -0.00024 -0.00017 -0.00010 -0.00019 0.00051 0.00015 -0.00013 0.00001 0.00013 0.00053 0.00060 0.00064 0.00012 -0.00039 -0.00044 -0.00054 -0.00092 -0.00049 -0.00005 0.00040 0.00036 0.00228 0.00219 0.00190 0.00241 0.00232 0.00203 0.00223 0.00214 0.00185 -0.00037 -0.00059 -0.00051 -0.00038 -0.00060 -0.00052 -0.00009 -0.00031 -0.00023 0.00086 0.00074 0.00112 0.00102 0.00091 0.00129 0.00077 0.00065 0.00103 -0.00061 -0.00068 -0.00057 -0.00049 -0.00056 -0.00045 -0.00026 -0.00033 -0.00022 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-0.00016 0.00020 0.00079 0.00115 0.00090 0.00005 -0.00052 -0.00049 -0.00071 -0.00129 -0.00067 -0.00015 0.00031 0.00032 0.00162 0.00198 0.00153 0.00193 0.00229 0.00184 0.00174 0.00210 0.00165 -0.00033 -0.00065 -0.00049 -0.00060 -0.00091 -0.00076 -0.00032 -0.00064 -0.00048 0.00105 0.00111 0.00167 0.00134 0.00141 0.00197 0.00109 0.00116 0.00172 -0.00073 -0.00087 -0.00061 -0.00036 -0.00050 -0.00024 -0.00030 -0.00044 -0.00018 -0.00109 -0.00148 -0.00152 -0.00191 -0.00174 -0.00213 0.00110 0.00119 0.00121 0.00129 0.00122 0.00130 -0.00015 -0.00023 0.00024 0.00015 -0.00093 -0.00073 0.00004 -0.00162 -0.00141 -0.00065 -0.00220 -0.00199 -0.00122 0.00094 0.00006 0.00089 0.00161 0.00073 0.00155 0.00216 0.00128 0.00210 2.77000 2.79343 2.76902 2.79303 2.88865 2.92692 2.92817 2.09404 2.11919 2.92241 2.09715 2.08624 2.86936 2.08936 2.10269 2.87100 2.09497 2.09960 2.56944 2.07738 2.91328 2.91346 2.08735 2.09327 2.10499 2.08127 2.08131 2.10496 2.07737 1.93027 1.93095 1.94464 1.93680 1.86170 1.92688 1.89384 1.89778 1.94082 1.89365 1.88756 1.89432 1.88916 1.95902 1.93170 1.90222 1.91794 1.90460 1.93096 1.87528 1.95343 1.91162 1.91662 1.92515 1.91264 1.84108 1.95461 1.91793 1.91850 1.91373 1.91132 1.84455 2.15752 2.03926 2.08637 1.89848 1.90989 1.92641 1.90994 1.92640 1.89265 1.92506 1.90643 1.84147 1.92362 1.96148 1.90357 1.92506 1.84138 1.90663 1.96152 1.92344 1.90360 2.14715 2.04884 2.08719 -1.05532 -3.13744 1.01666 1.01306 -1.10368 3.13540 1.05518 3.13691 -1.01583 -1.01246 -3.13480 1.10419 -3.12484 1.04727 -1.04000 -0.97001 -3.08109 1.11482 1.09439 -1.01669 -3.10396 -3.04092 1.14759 -0.90307 1.08181 -1.01286 -3.06352 -0.99637 -3.09104 1.14148 -2.94798 1.19445 -0.81964 -0.78301 -2.92376 1.34534 1.29278 -0.84797 -2.86206 -0.79350 -2.92495 1.33528 1.29974 -0.83171 -2.85467 -2.92374 1.22800 -0.79496 0.24197 -2.89047 2.37501 -0.75742 -1.88866 1.26209 0.24908 -2.88945 2.38293 -0.75560 -1.88380 1.26085 0.03354 -3.11118 -3.11744 0.02102 -0.96332 1.14315 -3.01284 1.12243 -3.05428 -0.92708 -3.07923 -0.97276 1.15444 0.96280 3.01223 -1.14381 -1.12292 0.92651 3.05365 3.07872 -1.15503 0.97211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000027 0.006365 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.956591e-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 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 4 10 4 11 4 5 6 13 14 7 15 16 8 17 18 12 19 20 12 21 10 11 22 23 24 25 26 27 28 1.4657 1.4779 1.4652 1.4777 1.5287 1.5488 1.5494 1.1081 1.1216 1.5464 1.1098 1.104 1.5185 1.1055 1.1128 1.5194 1.1086 1.1111 1.3598 1.0993 1.5418 1.5419 1.1044 1.1078 1.114 1.1014 1.1014 1.114 1.0993 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 7 7 15 3 3 3 8 8 17 5 5 5 12 12 19 6 6 12 10 10 10 11 11 22 1 1 1 9 9 24 2 2 2 9 9 26 7 7 8 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 11 5 6 13 6 13 13 2 3 14 3 14 14 7 15 16 15 16 16 8 17 18 17 18 18 12 19 20 19 20 20 12 21 21 11 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 28 110.579 110.6162 111.4127 110.9671 106.6653 110.3939 108.5191 108.7466 111.2051 108.5217 108.1537 108.539 108.2316 112.2175 110.6827 108.9746 109.91 109.1165 110.6301 107.45 111.9038 109.5599 109.8012 110.2983 109.5755 105.5037 111.9915 109.8875 109.9335 109.6427 109.4984 105.6925 123.6103 116.8595 119.5281 108.7683 109.4508 110.3413 109.4565 110.3362 108.4731 110.3196 109.2289 105.5417 110.1783 112.3837 109.0532 110.3242 105.5322 109.2444 112.3821 110.1691 109.0542 123.0252 117.399 119.5755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 10 10 10 4 4 4 11 11 11 4 4 4 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 5 5 19 19 20 20 6 6 21 21 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 10 10 10 4 4 4 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 3 14 9 24 25 1 3 14 9 26 27 1 2 14 1 2 14 1 2 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 12 19 20 12 19 20 12 19 20 12 21 12 21 12 21 8 28 8 28 8 28 7 28 7 28 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 -60.5107 -179.8282 58.199 58.0407 -63.2063 179.6735 60.4984 179.8056 -58.1645 -58.0013 -179.6288 63.2472 -179.1325 59.8906 -59.6751 -55.6882 -176.6651 63.7692 62.6045 -58.3725 -177.9381 -174.2128 65.7892 -51.7139 62.0173 -57.9806 -175.4837 -57.0693 -177.0672 65.4297 -168.9669 68.3731 -47.0576 -44.94 -167.6 76.9693 74.0083 -48.6517 -164.0824 -45.4226 -167.5374 76.5405 74.4904 -47.6244 -163.5465 -167.5006 70.3846 -45.5375 13.9265 -165.5269 136.1654 -43.288 -108.1121 72.4345 14.2081 -165.6214 136.4627 -43.3668 -108.0037 72.1668 1.9303 -178.2438 -178.6301 1.1958 -55.1409 65.5394 -172.6252 64.4033 -174.9164 -53.081 -176.3013 -55.6211 66.2144 55.1101 172.5845 -65.5865 -64.4305 53.0438 174.8728 176.2737 -66.252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,8,7,9,6,5,10,11,3,4,1,2/E:(7,8)(11,12)/CRV:1.3,2.3/rA:28OOCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;;s1s9;s2s9;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345371 0.000000 2.374362 2.373400 0.000000 1.437460 1.437668 1.538306 0.000000 3.747927 2.862705 1.538456 2.523405 0.000000 2.829367 3.746653 1.540513 2.523626 2.534438 0.000000 4.895622 4.237730 2.522371 3.883831 1.535673 2.990617 0.000000 4.273767 4.889762 2.519537 3.855129 2.865757 1.499118 2.499939 0.000000 2.437554 2.437389 4.190357 2.869934 5.151253 5.127778 6.481679 6.515492 0.000000 1.442771 2.817650 3.709347 2.416129 4.925604 4.218599 6.204686 5.690527 1.529981 0.000000 2.817694 1.442725 3.708625 2.416130 4.246029 4.921285 5.665548 6.196117 1.529998 2.497581 0.000000 5.043015 5.068364 2.854203 4.332059 2.527481 2.499312 1.500745 1.337043 7.037706 6.455247 6.476260 0.000000 2.590930 2.564559 1.119964 2.161815 2.177864 2.178034 2.752983 2.885537 4.200549 3.900802 3.882276 3.105093 0.000000 2.088402 2.088208 2.257408 1.105613 2.858400 2.882756 4.300065 4.203397 3.278373 2.701162 2.700695 4.711349 3.138697 0.000000 4.083833 3.290295 2.182665 2.778351 1.105894 2.791373 2.174990 3.157500 5.483685 5.149165 4.503361 2.926045 3.101067 2.665144 0.000000 4.031254 2.473831 2.177527 2.728746 1.107918 3.494145 2.184657 3.918774 4.904869 5.015289 3.789950 3.469158 2.522302 3.123888 1.773289 0.000000 2.549512 4.072141 2.172546 2.834412 3.481920 1.110711 3.913173 2.157837 4.961616 3.894647 5.089642 3.312385 2.424243 3.327686 3.838881 4.322116 0.000000 3.043539 4.031562 2.192536 2.671688 2.925588 1.109822 3.584565 2.133847 5.288289 4.244751 5.045775 3.117372 3.095025 2.582987 2.750631 3.891495 1.768988 0.000000 5.827326 4.938311 3.473372 4.685276 2.173970 3.906137 1.108138 3.303695 7.287686 7.075932 6.314683 2.149883 3.807796 4.931058 2.419763 2.595904 4.904138 4.304917 0.000000 5.165506 4.371465 2.911024 4.269726 2.179068 3.589450 1.111183 3.119277 6.566899 6.454305 5.796025 2.133810 2.701588 4.894779 3.076522 2.429232 4.317974 4.381082 1.770667 0.000000 4.896171 5.839417 3.484938 4.704307 3.947162 2.191442 3.497420 1.088808 7.254079 6.278048 7.084911 2.122140 3.780455 4.999498 4.150351 5.006549 2.459385 2.615835 4.205818 4.055254 0.000000 2.748557 2.748236 4.346340 3.313035 5.371812 5.336297 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13232 0.85939 0.94207 0.89727 1.00711 1.15471 1.28072 0.20470 0.32940 0.42641 1.13232 0.85939 0.94221 0.89601 1.00664 1.14484 1.29088 0.20612 0.32425 0.43281 1.17431 0.81404 0.72511 0.56923 0.84837 0.87251 0.90613 0.00419 0.01098 0.14386 1.17456 0.81393 0.76508 0.52984 0.88284 0.69091 0.91600 0.05060 0.02094 0.22794 1.17426 0.81424 0.72056 0.63422 0.87411 0.89656 0.90001 0.08908 0.18900 0.18650 1.17424 0.81420 0.72375 0.64753 0.87950 0.89526 0.91199 0.06524 0.16989 0.21098 1.17425 0.81422 0.72506 0.63578 0.88061 0.89111 0.90910 0.09262 0.13699 0.19408 1.17441 0.81415 0.75129 0.49838 0.89344 0.94264 0.76862 0.04139 0.08863 0.23868 1.17424 0.81428 0.72794 0.58996 0.90422 0.86253 0.91823 0.17046 0.04378 0.17826 1.17438 0.81416 0.74757 0.58724 0.71687 0.93279 0.95106 0.05467 0.15722 0.18314 1.17438 0.81417 0.74753 0.58738 0.71687 0.93544 0.94839 0.05446 0.16269 0.17869 1.17441 0.81417 0.75191 0.49357 0.92552 0.90750 0.77085 0.11312 -0.00706 0.25068 0.50770 0.23302 0.52054 0.26895 0.51560 0.28119 0.51156 0.24530 0.50878 0.24881 0.51133 0.28244 0.51309 0.27887 0.51019 0.27569 0.52080 0.27236 0.50860 0.26329 0.51074 0.28612 0.51777 0.29567 0.51608 0.25369 0.51610 0.25396 0.51775 0.29516 0.52109 0.27261 -2.3198 -0.1503 -1.1663 2.6008 -62.6669 -73.5751 -72.6322 -1.0075 1.8526 -0.4634 6.9578 -3.9503 -3.0075 -1.0075 1.8526 -0.4634 -33.8458 5.0085 6.8086 1.7320 -2.9651 5.4795 -6.1436 -0.7344 3.9049 -0.6748 -2471.4996 -599.1815 -156.4467 -4.0448 -1.5653 18.1635 2.4682 -15.2238 -1.5080 -504.1431 -477.6510 -129.6896 0.8874 -9.8944 -3.2844 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 0 152.1058 AuxInfo=1/0/N:12,8,7,9,6,5,10,11,3,4,1,2/E:(7,8)(11,12)/CRV:1.3,2.3/rA:28OOCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;;s1s9;s2s9;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418383 0.000000 2.430761 2.430611 0.000000 1.465698 1.465183 1.528671 0.000000 3.817045 2.924467 1.548772 2.542488 0.000000 2.872933 3.812237 1.549421 2.536262 2.543985 0.000000 4.975112 4.295281 2.545938 3.905612 1.546386 3.028710 0.000000 4.340455 4.969151 2.542062 3.880938 2.872139 1.518526 2.531670 0.000000 2.478659 2.478631 4.272143 2.875105 5.222567 5.189314 6.586769 6.615236 0.000000 1.477897 2.871492 3.759133 2.419762 4.961421 4.247036 6.272321 5.749724 1.541774 0.000000 2.871781 1.477681 3.759104 2.419704 4.287151 4.954547 5.727969 6.255166 1.541868 2.506815 0.000000 5.123504 5.145483 2.882166 4.365196 2.541536 2.537878 1.519358 1.359765 7.152973 6.530411 6.548333 0.000000 2.654498 2.618562 1.108141 2.129885 2.171845 2.175384 2.744393 2.895263 4.362783 4.018446 3.993784 3.099997 0.000000 2.104938 2.105502 2.211692 1.121638 2.826083 2.851252 4.285022 4.182385 3.216437 2.635647 2.636686 4.707630 3.092561 0.000000 4.144464 3.382652 2.179004 2.826900 1.109787 2.755838 2.178758 3.103747 5.523040 5.146533 4.532760 2.904929 3.085921 2.655735 0.000000 4.095376 2.514296 2.186784 2.727023 1.103987 3.502397 2.193878 3.933252 4.978497 5.050888 3.831432 3.487973 2.541230 3.068391 1.784718 0.000000 2.596358 4.145315 2.184008 2.847912 3.492076 1.105542 3.939187 2.166314 5.061209 3.967599 5.154280 3.331544 2.433260 3.313082 3.808583 4.338705 0.000000 3.057743 4.077841 2.192499 2.686091 2.932527 1.112756 3.635609 2.162509 5.269028 4.195597 5.015084 3.179748 3.085475 2.544891 2.712491 3.880950 1.765819 0.000000 5.910383 4.998677 3.498512 4.718983 2.187844 3.941468 1.108606 3.323994 7.378858 7.130624 6.366903 2.160989 3.802381 4.926383 2.437813 2.603585 4.927738 4.357383 0.000000 5.238210 4.408144 2.932175 4.268520 2.190268 3.632268 1.111057 3.171508 6.698051 6.543822 5.875409 2.160972 2.699430 4.865692 3.086919 2.449890 4.351664 4.429642 1.769111 0.000000 4.996626 5.947760 3.533170 4.762563 3.962958 2.241158 3.524880 1.099301 7.390193 6.376585 7.173003 2.128577 3.821931 5.010219 4.097764 5.031228 2.512040 2.672646 4.212817 4.109718 0.000000 2.761872 2.762213 4.463833 3.302439 5.489702 5.440939 6.707499 6.785051 1.104431 2.175058 2.175214 7.274483 4.273441 3.930780 5.984232 5.203568 5.200426 5.726749 7.568273 6.643973 7.551202 0.000000 3.439007 3.438874 5.319866 3.864052 6.206809 6.177430 7.619274 7.634320 1.107791 2.188992 2.189010 8.200319 5.464773 3.999525 6.409391 5.919631 6.032757 6.144051 8.365127 7.760213 8.383261 1.795079 0.000000 2.123585 3.295543 4.088335 2.693971 5.124859 4.422845 6.516714 5.933996 2.191566 1.113998 2.797701 6.749830 4.603785 2.419659 5.067295 5.269051 4.284461 4.086345 7.274300 6.951588 6.530737 3.099786 2.507383 0.000000 2.066274 3.850375 4.496398 3.340154 5.837897 4.761868 7.040214 6.237197 2.209841 1.101383 3.486469 7.139529 4.619575 3.624142 6.070430 6.000788 4.238575 4.754142 7.964108 7.263607 6.727104 2.504313 2.601493 1.804188 0.000000 3.850298 2.065976 4.495975 3.339826 4.818624 5.831623 6.179388 7.033008 2.209918 3.486417 1.101402 7.167653 4.581666 3.625418 5.148145 4.140733 6.067151 5.978533 6.743331 6.188626 8.002416 2.504255 2.601734 3.837241 4.364990 0.000000 3.296636 2.123584 4.089108 2.694699 4.442466 5.137443 5.969130 6.448469 2.191519 2.797990 1.113983 6.768840 4.581929 2.421718 4.411172 4.051693 5.450695 4.961612 6.490111 6.295498 7.346624 3.099788 2.506964 2.627623 3.837305 1.804202 0.000000 6.184538 6.209233 3.972690 5.463634 3.535844 3.529035 2.248143 2.129084 8.238490 7.606683 7.627518 1.099303 4.093066 5.790522 3.834322 4.402109 4.218515 4.116988 2.512174 2.676682 2.444220 8.324419 9.292264 7.827000 8.178912 8.212214 7.849058 0.000000 2.2687697 0.5138872 0.4359947 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= 151 151 151 151 151 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 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= 5460 NPrTT= 27328 LenC2= 5173 LenP2D= 17788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.122313765593 -540.188389721782 -0.066075956190 -540.351670200513 -0.163280478730 -540.353873473449 -0.002203272937 -540.357407963456 -0.003534490006 -540.357452162930 -0.000044199475 -540.357460043399 -0.000007880469 -540.357256959570 0.000203083829 -540.357257294722 -0.000000335152 -540.357257244610 0.000000050112 -540.357257330850 -0.000000086240 -540.357257334802 -0.000000003952 -540.357257334923 -0.000000000121 -540.357257334949 -0.000000000027 -540.357257334939 0.000000000010 -540.357257335 15 5.380963704093e+02 -2.754009361743e+03 9.287794419537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.12666992e-01 -5.91244970e-02 -4.58871269e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014754792 0.015637784 0.006390874 0.014425997 -0.015768772 0.005425686 -0.003475790 0.000263558 -0.008617320 0.007747864 -0.000689552 0.021225861 -0.002348772 -0.006787237 0.002379969 -0.007994178 0.004835713 0.003030161 -0.001166572 -0.010186614 0.000186758 -0.005604853 0.017423536 -0.003786567 -0.009689796 -0.000152260 0.007894145 -0.005825414 0.009282866 0.004672523 -0.005712771 -0.009480300 0.004217449 0.011925611 -0.014261454 0.003967974 -0.002541614 0.000105824 -0.008929501 0.003068440 0.000257791 -0.008621724 0.000736828 0.002140682 -0.002130800 0.000932052 0.001896686 -0.000238042 0.001379219 -0.001894993 -0.002089782 -0.001725588 0.000143773 -0.001483357 0.000892957 -0.000300541 0.000680838 0.000054266 -0.001271030 -0.000107235 0.007233518 0.004121313 0.000180554 0.001821942 0.000069570 -0.003056188 -0.002053912 0.000075816 -0.002644253 -0.004974290 -0.000226607 -0.005889856 -0.007079830 -0.001533389 -0.004305169 -0.007078298 0.001752251 -0.004208525 -0.005005759 0.000501377 -0.005860332 0.007303951 0.004044208 0.001715860 0.021225861 0.006568263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.366048874103 -540.366061533140 -0.000012659036 -540.366061408082 0.000000125057 -540.366061784934 -0.000000376851 -540.366061805577 -0.000000020643 -540.366061807819 -0.000000002242 -540.366061807949 -0.000000000131 -540.366061807985 -0.000000000035 -540.366061807990 -0.000000000006 -540.366061808 9 5.376124660981e+02 -2.737462544224e+03 9.207823025405e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.763099 -18.763092 -9.986225 -9.947705 -9.947628 -9.904367 -9.894512 -9.887491 -9.886283 -9.885661 -9.885453 -9.881384 -0.966083 -0.903261 -0.752351 -0.719573 -0.670045 -0.658632 -0.611762 -0.595273 -0.544552 -0.526297 -0.514957 -0.456555 -0.446104 -0.436806 -0.424193 -0.414889 -0.393498 -0.389664 -0.376498 -0.365141 -0.350732 -0.343813 -0.335148 -0.323938 -0.323531 -0.313304 -0.287534 -0.273291 -0.269020 -0.262983 -0.256316 -0.217086 -0.208677 -0.198230 -0.002608 0.056030 0.063046 0.090646 0.096690 0.104227 0.114523 0.116915 0.130765 0.135243 0.139418 0.142028 0.152410 0.154806 0.163115 0.169469 0.180217 0.182334 0.187394 0.192094 0.204690 0.206758 0.213610 0.214391 0.218092 0.229010 0.252454 0.259375 0.268049 0.281711 0.288059 0.299182 0.309715 0.316396 0.321909 0.324468 0.334635 0.347002 0.348640 0.363152 0.370825 0.377617 0.390797 0.399282 0.403577 0.413492 0.418089 0.440363 0.445456 0.460811 0.469600 0.497914 0.516464 0.538019 0.557784 0.563586 0.610847 0.617430 0.659059 0.673495 0.728118 0.816489 0.837833 0.853738 0.871777 0.884958 0.905322 0.922484 0.939490 0.947623 0.957034 0.992410 1.009869 1.011667 1.034280 1.064193 1.073194 1.087787 1.096203 1.106623 1.157233 1.162498 1.176258 1.194416 1.213276 1.244031 1.282431 1.306493 1.371468 1.389896 1.432755 1.513072 1.749292 1.794040 22.400993 22.479563 22.535199 22.556354 22.604557 22.628113 22.644530 22.680296 22.682502 22.734194 41.551014 41.557195 29.117010 29.117122 15.960301 15.959015 15.959005 15.957007 15.956946 15.957865 15.956263 15.957914 15.957143 15.957756 2.314216 2.683488 1.374668 1.498379 1.584547 1.450860 1.658981 1.703035 1.431705 1.429650 1.297261 1.173707 1.066765 1.720704 1.201946 1.172086 1.256288 1.225526 1.257968 1.062646 1.353658 1.424091 1.366566 1.229018 1.159888 1.173965 1.674720 1.501463 1.647000 1.695961 1.531732 2.119160 2.408695 1.142543 1.334258 2.088903 1.838749 1.173214 1.165312 1.407473 1.268182 1.342885 1.120195 1.107380 1.276646 1.337903 1.307565 1.382518 1.546238 1.784665 1.237765 1.362771 1.460079 1.355337 1.415322 1.492078 1.462617 1.359860 1.315723 1.274531 1.567710 1.473091 1.695611 1.553063 1.359016 1.442187 1.487242 1.422613 1.757585 1.508828 1.452907 2.241651 1.706409 1.405848 2.032049 1.360909 1.507692 1.664744 1.911149 1.933792 1.662358 1.944201 1.752193 1.996363 2.570068 2.210549 2.260267 2.057350 2.048437 2.353522 1.643275 2.064562 2.174238 2.641794 1.917917 2.698252 2.753459 2.867228 2.897787 2.845717 2.923808 2.978351 3.043598 2.749125 3.053860 2.872348 3.063377 2.927434 2.988214 2.928570 2.735187 2.582384 2.668605 2.626684 2.717100 2.711367 2.669550 2.630885 2.831795 2.730919 2.892448 3.158253 2.883473 2.785618 2.825854 3.050170 5.375080 5.022555 57.404388 57.406801 57.407522 57.396837 57.408802 57.409113 57.377127 57.388848 57.390785 57.378304 105.842379 105.848088 5.376124660981D+02 PT701S 2018-01-21T06:43:32.000+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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.234104 -0.235466 -0.068718 -0.072616 -0.478543 -0.492581 -0.453821 -0.211622 -0.383892 -0.319106 -0.319997 -0.194675 0.259278 0.210513 0.203208 0.243134 0.242406 0.206236 0.208043 0.214116 0.206844 0.228113 0.203139 0.186558 0.230226 0.229939 0.187089 0.206299 0.00000 -9.90437 -9.89451 -9.88749 -9.88628 -9.88566 -9.88545 -9.88138 -0.96608 -0.90326 -0.75235 -0.71957 -0.67004 -0.65863 -0.61176 -0.59527 -0.54455 -0.52630 -0.51496 -0.45656 -0.44610 -0.43681 -0.42419 -0.41489 -0.39350 -0.38966 -0.37650 -0.36514 -0.35073 -0.34381 -0.33515 -0.32394 -0.32353 -0.31330 -0.28753 -0.27329 -0.26902 -0.26298 -0.25632 -0.21709 -0.20868 -0.19823 -0.00261 0.05603 0.06305 0.09065 0.09669 0.10423 0.11452 0.11692 0.13077 0.13524 0.13942 0.14203 0.15241 0.15481 0.16312 0.16947 0.18022 0.18233 0.18739 0.19209 0.20469 0.20676 0.21361 0.21439 0.21809 0.22901 0.25245 0.25938 0.26805 0.28171 0.28806 0.29918 0.30972 0.31640 0.32191 0.32447 0.33463 0.34700 0.34864 0.36315 0.37082 0.37762 0.39080 0.39928 0.40358 0.41349 0.41809 0.44036 0.44546 0.46081 0.46960 0.49791 0.51646 0.53802 0.55778 0.56359 0.61085 0.61743 0.65906 0.67350 0.72812 0.81649 0.83783 0.85374 0.87178 0.88496 0.90532 0.92248 0.93949 0.94762 0.95703 0.99241 1.00987 1.01167 1.03428 1.06419 1.07319 1.08779 1.09620 1.10662 1.15723 1.16250 1.17626 1.19442 1.21328 1.24403 1.28243 1.30649 1.37147 1.38990 1.43276 1.51307 1.74929 1.79404 22.40099 22.47956 22.53520 22.55635 22.60456 22.62811 22.64453 22.68030 22.68250 22.73419 41.55101 41.55720 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76310 -18.76309 -9.98622 -9.94771 -9.94763 -9.90437 -9.89451 -9.88749 -9.88628 -9.88566 -9.88545 -9.88138 -0.96608 -0.90326 -0.75235 -0.71957 -0.67004 -0.65863 -0.61176 -0.59527 -0.54455 -0.52630 -0.51496 -0.45656 -0.44610 -0.43681 -0.42419 -0.41489 -0.39350 -0.38966 -0.37650 -0.36514 -0.35073 -0.34381 -0.33515 -0.32394 -0.32353 -0.31330 -0.28753 -0.27329 -0.26902 -0.26298 -0.25632 -0.21709 -0.20868 -0.19823 -0.00261 0.05603 0.06305 0.09065 0.09669 0.10423 0.11452 0.11692 0.13077 0.13524 0.13942 0.14203 0.15241 0.15481 0.16312 0.16947 0.18022 0.18233 0.18739 0.19209 0.20469 0.20676 0.21361 0.21439 0.21809 0.22901 0.25245 0.25938 0.26805 0.28171 0.28806 0.29918 0.30972 0.31640 0.32191 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5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13242 0.85931 0.94724 0.91597 1.00022 1.13342 1.27187 0.22666 0.33091 0.42594 1.13241 0.85931 0.94733 0.91424 0.99965 1.12623 1.28003 0.22700 0.32776 0.43062 1.17429 0.81405 0.72415 0.57289 0.84656 0.86953 0.91652 -0.00651 0.01152 0.15449 1.17460 0.81391 0.76068 0.54373 0.87924 0.68542 0.90398 0.04097 0.02473 0.20998 1.17428 0.81424 0.72100 0.64077 0.86901 0.89460 0.89767 0.09275 0.18436 0.17738 1.17426 0.81421 0.72386 0.65388 0.87025 0.89253 0.91263 0.07047 0.16570 0.20128 1.17428 0.81423 0.72481 0.64458 0.87372 0.88533 0.91024 0.08984 0.13985 0.19165 1.17446 0.81418 0.75164 0.51459 0.88593 0.93133 0.76121 0.03786 0.08535 0.24825 1.17427 0.81428 0.72799 0.59294 0.89411 0.85649 0.92307 0.15755 0.04601 0.19327 1.17443 0.81415 0.74577 0.60254 0.71732 0.93184 0.92966 0.06151 0.16741 0.16626 1.17443 0.81415 0.74569 0.60267 0.71717 0.93396 0.92772 0.06175 0.17127 0.16359 1.17446 0.81420 0.75202 0.51162 0.91856 0.89649 0.76270 0.11003 -0.00492 0.25707 0.51238 0.23558 0.51414 0.30527 0.51351 0.29060 0.51275 0.24455 0.51045 0.24516 0.50985 0.28992 0.51234 0.27847 0.51004 0.27555 0.51595 0.28469 0.51019 0.25572 0.50912 0.29151 0.51318 0.30654 0.51704 0.25093 0.51704 0.25136 0.51315 0.30584 0.51606 0.28392 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243954 -0.244599 -0.077485 -0.037233 -0.466057 -0.479072 -0.448528 -0.204797 -0.379970 -0.310873 -0.312396 -0.192238 0.252048 0.180588 0.195886 0.242695 0.244389 0.200228 0.209187 0.214414 0.199357 0.234098 0.199371 0.180283 0.232031 0.231601 0.181016 0.200013 0.00000 -8.84094901e-01 -5.94173186e-02 -5.73661674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2471 -0.1510 -1.4581 2.6830 -61.3528 -73.6743 -73.6162 -0.9714 2.5557 -0.4857 8.1950 -4.1266 -4.0684 -0.9714 2.5557 -0.4857 -36.9785 5.1020 1.8252 1.8049 -2.2884 2.3115 -5.4906 -0.7013 0.7418 -0.8802 -2507.1264 -607.1531 -153.6593 0.8439 10.4841 18.1505 3.3312 -3.4216 -0.2244 -510.1779 -492.9065 -132.1506 0.5619 -4.6621 -3.2991 0 -540.3660618 5.469E-9 6.295E-5 6.0927542,-3.0679966,-3.0247575,-0.7221803,1.9001193,-0.3610775 C01 [X(C10H16O2)] -0.8840949 -0.0594173 -0.5736617 @ 0.000126808 0.000032509 0.000057926 0.000100827 -0.000011560 0.000057413 -0.000079934 0.000011317 0.000071590 0.000087443 -0.000036125 -0.000159685 0.000025495 -0.000016352 -0.000038407 0.000140887 -0.000030698 -0.000048283 0.000064790 0.000059445 0.000006705 -0.000007573 -0.000070338 0.000030803 0.000077453 0.000004423 -0.000166082 -0.000240854 -0.000042060 -0.000100309 -0.000251899 0.000035024 -0.000092548 -0.000041706 0.000046830 -0.000000828 0.000012476 -0.000004169 -0.000011409 -0.000016018 0.000008710 0.000088761 -0.000008743 -0.000012091 0.000006329 -0.000015612 0.000014878 0.000002033 -0.000042811 0.000009350 0.000034281 -0.000005584 0.000031146 0.000034054 0.000004145 -0.000011918 0.000013207 -0.000020132 -0.000013610 0.000001372 -0.000018460 0.000016692 -0.000015855 -0.000008439 -0.000005098 0.000063834 0.000005193 0.000003376 0.000072033 0.000029196 0.000019319 0.000032993 0.000023879 -0.000011051 0.000024669 0.000022009 0.000009569 0.000013042 0.000033184 -0.000012801 0.000028598 0.000003982 -0.000024720 -0.000006236 152.1058 AuxInfo=1/0/N:12,8,7,9,6,5,10,11,3,4,1,2/E:(7,8)(11,12)/CRV:1.3,2.3/rA:28OOCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;;s1s9;s2s9;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243208 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,8,7,9,6,5,10,11,3,4,1,2/E:(7,8)(11,12)/CRV:1.3,2.3/rA:28OOCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;;s1s9;s2s9;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9863.inp" -scrdir="/scratch/" chk=000243208-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 000243208 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000291 0.000066 0.007287 0.002011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.040188e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.7016824086 152 352 152 46 46 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 0 152.1058 AuxInfo=1/0/N:12,8,7,9,6,5,10,11,3,4,1,2/E:(7,8)(11,12)/CRV:1.3,2.3/rA:28OOCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;;s1s9;s2s9;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418383 0.000000 2.430761 2.430611 0.000000 1.465698 1.465183 1.528671 0.000000 3.817046 2.924467 1.548772 2.542488 0.000000 2.872933 3.812237 1.549421 2.536263 2.543985 0.000000 4.975112 4.295281 2.545938 3.905613 1.546386 3.028710 0.000000 4.340456 4.969152 2.542062 3.880939 2.872140 1.518526 2.531670 0.000000 2.478659 2.478631 4.272143 2.875105 5.222567 5.189314 6.586770 6.615237 0.000000 1.477897 2.871492 3.759132 2.419761 4.961421 4.247036 6.272321 5.749724 1.541774 0.000000 2.871781 1.477680 3.759104 2.419704 4.287151 4.954547 5.727969 6.255166 1.541868 2.506815 0.000000 5.123505 5.145483 2.882166 4.365197 2.541536 2.537879 1.519358 1.359765 7.152973 6.530411 6.548333 0.000000 2.654498 2.618563 1.108141 2.129885 2.171845 2.175384 2.744393 2.895263 4.362783 4.018446 3.993784 3.099997 0.000000 2.104938 2.105501 2.211692 1.121637 2.826084 2.851252 4.285022 4.182385 3.216437 2.635647 2.636686 4.707630 3.092560 0.000000 4.144465 3.382652 2.179004 2.826900 1.109787 2.755838 2.178759 3.103747 5.523040 5.146534 4.532760 2.904929 3.085921 2.655735 0.000000 4.095377 2.514296 2.186784 2.727024 1.103987 3.502398 2.193878 3.933252 4.978498 5.050889 3.831432 3.487972 2.541230 3.068392 1.784719 0.000000 2.596358 4.145316 2.184008 2.847913 3.492076 1.105542 3.939187 2.166315 5.061210 3.967598 5.154280 3.331545 2.433260 3.313082 3.808583 4.338705 0.000000 3.057743 4.077841 2.192499 2.686091 2.932528 1.112756 3.635609 2.162509 5.269028 4.195596 5.015083 3.179749 3.085474 2.544891 2.712491 3.880950 1.765818 0.000000 5.910384 4.998677 3.498512 4.718983 2.187843 3.941468 1.108606 3.323994 7.378858 7.130623 6.366903 2.160989 3.802381 4.926383 2.437813 2.603584 4.927739 4.357383 0.000000 5.238211 4.408144 2.932175 4.268521 2.190268 3.632269 1.111056 3.171508 6.698051 6.543822 5.875410 2.160972 2.699430 4.865692 3.086919 2.449889 4.351665 4.429642 1.769111 0.000000 4.996626 5.947761 3.533170 4.762563 3.962958 2.241158 3.524880 1.099301 7.390194 6.376584 7.173003 2.128577 3.821931 5.010219 4.097764 5.031229 2.512040 2.672646 4.212818 4.109719 0.000000 2.761871 2.762213 4.463833 3.302439 5.489702 5.440939 6.707499 6.785051 1.104431 2.175058 2.175215 7.274483 4.273441 3.930780 5.984233 5.203569 5.200426 5.726749 7.568273 6.643974 7.551202 0.000000 3.439007 3.438873 5.319866 3.864051 6.206809 6.177430 7.619274 7.634320 1.107790 2.188992 2.189010 8.200319 5.464773 3.999525 6.409391 5.919631 6.032757 6.144050 8.365126 7.760213 8.383261 1.795080 0.000000 2.123585 3.295544 4.088335 2.693971 5.124860 4.422845 6.516714 5.933997 2.191566 1.113998 2.797701 6.749831 4.603785 2.419659 5.067296 5.269052 4.284461 4.086345 7.274300 6.951589 6.530737 3.099786 2.507382 0.000000 2.066274 3.850375 4.496399 3.340154 5.837897 4.761868 7.040214 6.237197 2.209842 1.101384 3.486470 7.139529 4.619576 3.624142 6.070430 6.000788 4.238575 4.754142 7.964108 7.263608 6.727104 2.504313 2.601493 1.804187 0.000000 3.850298 2.065976 4.495975 3.339826 4.818624 5.831623 6.179388 7.033008 2.209918 3.486417 1.101401 7.167653 4.581666 3.625417 5.148146 4.140733 6.067150 5.978532 6.743331 6.188626 8.002416 2.504255 2.601733 3.837241 4.364990 0.000000 3.296636 2.123584 4.089108 2.694698 4.442466 5.137442 5.969129 6.448469 2.191518 2.797989 1.113983 6.768839 4.581928 2.421717 4.411172 4.051693 5.450694 4.961611 6.490110 6.295497 7.346624 3.099788 2.506964 2.627622 3.837305 1.804202 0.000000 6.184538 6.209233 3.972689 5.463634 3.535844 3.529035 2.248143 2.129083 8.238490 7.606682 7.627518 1.099302 4.093065 5.790522 3.834321 4.402109 4.218515 4.116988 2.512175 2.676682 2.444220 8.324419 9.292263 7.827000 8.178911 8.212213 7.849057 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:12,8,7,9,6,5,10,11,3,4,1,2/E:(7,8)(11,12)/CRV:1.3,2.3/rA:28OOCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;;s1s9;s2s9;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2687694 0.5138871 0.4359946 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= 5460 NPrTT= 27328 LenC2= 5173 LenP2D= 17788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.145868879535 -540.208128244388 -0.062259364853 -540.359661309676 -0.151533065287 -540.361939097268 -0.002277787592 -540.366209471347 -0.004270374079 -540.366262855241 -0.000053383895 -540.366271182093 -0.000008326852 -540.366062776810 0.000208405283 -540.366062382897 0.000000393913 -540.366063119441 -0.000000736544 -540.366063208678 -0.000000089237 -540.366063211662 -0.000000002983 -540.366063211875 -0.000000000213 -540.366063211921 -0.000000000046 -540.366063211930 -0.000000000010 -540.366063212 15 5.376124530596e+02 -2.737462464704e+03 9.207822660239e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 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= 5.60D-15 1.15D-09 XBig12= 1.25D+02 5.97D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 2.17D+01 1.45D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 4.83D-02 2.90D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 1.09D-05 3.71D-04. 41 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 5.29D-10 3.36D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 3.40D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.584 4.740 110.085 2.589 2.269 81.040 182.966 17.561 193.263 7.938 8.148 142.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.900S 2018-01-21T06:48:26.000+01:00 -18.76310 -18.76309 -9.98623 -9.94770 -9.94763 -9.90437 -9.89451 -9.88749 -9.88628 -9.88566 -9.88545 -9.88138 -0.96608 -0.90326 -0.75235 -0.71957 -0.67004 -0.65863 -0.61176 -0.59527 -0.54455 -0.52630 -0.51496 -0.45656 -0.44610 -0.43681 -0.42419 -0.41489 -0.39350 -0.38966 -0.37650 -0.36514 -0.35073 -0.34381 -0.33515 -0.32394 -0.32353 -0.31330 -0.28753 -0.27329 -0.26902 -0.26298 -0.25632 -0.21709 -0.20868 -0.19823 -0.00261 0.05603 0.06305 0.09064 0.09669 0.10423 0.11452 0.11692 0.13076 0.13524 0.13942 0.14203 0.15241 0.15481 0.16311 0.16947 0.18022 0.18233 0.18739 0.19209 0.20469 0.20676 0.21361 0.21439 0.21809 0.22901 0.25245 0.25938 0.26805 0.28171 0.28806 0.29918 0.30972 0.31639 0.32191 0.32447 0.33463 0.34700 0.34864 0.36315 0.37082 0.37762 0.39080 0.39928 0.40358 0.41349 0.41809 0.44036 0.44545 0.46081 0.46960 0.49791 0.51646 0.53801 0.55778 0.56358 0.61085 0.61743 0.65906 0.67350 0.72812 0.81649 0.83783 0.85374 0.87178 0.88496 0.90532 0.92248 0.93949 0.94762 0.95703 0.99241 1.00987 1.01167 1.03428 1.06419 1.07319 1.08779 1.09620 1.10662 1.15723 1.16250 1.17626 1.19442 1.21328 1.24403 1.28243 1.30649 1.37147 1.38990 1.43276 1.51307 1.74929 1.79404 22.40099 22.47956 22.53520 22.55635 22.60456 22.62811 22.64453 22.68030 22.68250 22.73419 41.55101 41.55720 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243938 -0.244603 -0.077524 -0.037272 -0.466043 -0.479065 -0.448535 -0.204794 -0.379951 -0.310900 -0.312376 -0.192232 0.252062 0.180602 0.195886 0.242695 0.244389 0.200231 0.209187 0.214417 0.199357 0.234093 0.199368 0.180291 0.232037 0.231594 0.181012 0.200011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.243938 -0.244603 0.174539 0.143330 -0.027462 -0.034445 -0.024931 -0.005437 0.053510 0.101428 0.100230 0.007780 0.00000 8.84125235e-01 -6.35440566e-02 5.73189544e-01 1.33584231e+02 4.73954929e+00 1.10085137e+02 2.58940440e+00 2.26864211e+00 8.10395119e+01 -11.5060 -0.0010 -0.0008 -0.0003 1.9189 10.2343 54.2940 76.9740 117.9334 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 54.2388 76.9413 117.9311 150.2954 193.1380 247.3058 265.5808 315.2678 368.8524 382.4347 412.4628 447.5929 479.5467 497.5819 551.4348 606.7514 656.7700 744.0271 810.8764 834.7810 856.3561 866.6552 885.0621 898.6326 920.5750 921.7490 929.2137 959.5563 970.1193 973.3192 1047.0044 1056.8902 1062.7806 1069.3241 1101.9031 1115.2265 1132.9351 1143.8036 1188.1852 1200.0160 1212.8410 1215.3123 1244.3101 1260.3836 1279.6208 1294.7464 1313.2499 1330.3328 1332.8567 1340.2426 1346.8138 1356.4727 1363.8851 1379.3278 1383.8627 1439.1285 1456.4566 1457.6244 1460.0859 1469.5911 1475.9283 1674.5343 2855.7479 2929.3908 2935.8373 2941.8633 2954.5722 2970.6189 2997.9354 3002.3731 3009.4893 3036.0266 3064.5545 3069.9898 3084.8602 3088.8315 3090.4045 3121.8108 3.2818 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