Gaussian 09 GINC-KIMIK2132 CBGUSER 000095640 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:6,11,9,10,7,8,3,4,2,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10755.inp" -scrdir="/scratch/" chk=000095640.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000095640 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 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 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 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 4 24 3 4 6 12 5 13 14 15 16 7 8 17 18 19 9 20 10 21 11 22 11 23 25 1.4207 0.9724 1.5439 1.5363 1.5332 1.0984 1.5092 1.0979 1.0983 1.0951 1.0949 1.3861 1.3862 1.0934 1.0958 1.0953 1.3949 1.0862 1.3948 1.0862 1.395 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 6 2 2 2 5 5 13 1 1 1 2 2 15 3 3 7 2 2 2 17 17 18 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 24 4 6 12 6 12 12 5 13 14 13 14 14 2 15 16 15 16 16 7 8 8 17 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 25 25 107.487 112.9185 109.1834 108.5565 110.3033 107.2112 108.5502 113.8148 110.0441 110.5307 107.5398 109.8403 104.6288 110.8968 108.2845 107.7789 111.0564 110.7314 107.9673 119.3786 119.3685 121.2528 111.7798 110.3632 111.521 106.7714 108.5361 107.6663 119.3715 121.1912 119.437 119.3757 121.3136 119.3087 120.0009 120.0048 119.9943 120.0035 120.0091 119.9873 119.9955 119.999 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 4 4 4 12 12 12 2 2 13 13 14 14 3 3 8 8 3 3 7 7 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 15 16 5 13 14 5 13 14 5 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 7 8 7 8 7 8 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 25 10 25 9 25 9 25 -58.2861 63.7996 -179.6413 159.6852 38.9092 -76.1595 -77.2235 162.0005 46.9317 40.9474 -79.8286 165.1026 -57.5685 -178.0223 62.034 179.9644 59.5106 -60.4331 61.9484 -58.5054 -178.4491 65.2461 -176.0846 -56.4596 -170.1185 -51.4493 68.1758 -52.9288 65.7404 -174.6345 -90.0055 90.0003 32.1627 -147.8315 145.4678 -34.5265 -179.986 0.1711 0.0081 -179.8348 -179.9973 0.5206 0.0086 -179.4735 -0.0231 -179.9621 179.8226 -0.1164 -0.0104 -179.8946 179.4822 -0.402 0.0214 179.9953 179.9604 -0.0657 -0.0046 -179.9785 179.8797 -0.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4257 LenP2D= 14962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.01D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00250 0.00309 0.00378 0.01377 0.01607 0.02152 0.02158 0.02158 0.02160 0.02179 0.02196 0.02219 0.02239 0.03540 0.04040 0.04714 0.04831 0.05164 0.05456 0.05513 0.05560 0.05630 0.08898 0.12009 0.12880 0.14051 0.15313 0.15855 0.15991 0.16000 0.16000 0.16001 0.16035 0.16045 0.16321 0.16776 0.17737 0.21984 0.22004 0.22151 0.22313 0.23238 0.25006 0.27408 0.29190 0.30522 0.31514 0.33677 0.33937 0.33987 0.34118 0.34152 0.34292 0.34317 0.34607 0.35141 0.35260 0.35271 0.35273 0.35401 0.40120 0.42334 0.42953 0.46393 0.46415 0.47680 0.49756 0.52612 RFO step: Lambda=-4.01076933D-08. 1 2 0.00093929 0.00000036 0.00000025 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.78560 1.87234 2.94702 2.91949 2.92004 2.10241 2.87392 2.09245 2.09440 2.10059 2.08701 2.68469 2.68134 2.08622 2.09054 2.09300 2.66899 2.07453 2.67249 2.07361 2.67408 2.07159 2.67125 2.07145 2.07089 1.89369 1.92678 1.95796 1.88120 1.92323 1.88371 1.88857 1.98147 1.87464 1.88836 1.92381 1.92184 1.86973 1.97293 1.92990 1.81853 1.91900 1.92831 1.89154 2.10094 2.12003 2.06210 1.93499 1.94480 1.93325 1.88423 1.88216 1.88207 2.11301 2.08142 2.08868 2.11291 2.08092 2.08933 2.09686 2.09317 2.09313 2.09682 2.09204 2.09432 2.08466 2.09892 2.09959 -1.10572 1.05430 3.08326 2.92085 0.78943 -1.22358 -1.20999 2.94178 0.92877 0.86734 -1.26407 3.00611 -1.07961 3.03758 0.95050 3.03118 0.86519 -1.22189 0.97234 -1.19365 3.00246 0.97769 3.07681 -1.11117 3.13203 -1.05204 1.04317 -1.09531 1.00380 3.09901 -1.34513 1.77935 0.75875 -2.39995 2.81789 -0.34081 3.12013 -0.03471 -0.00492 3.12344 -3.12090 0.02774 0.00395 -3.13060 0.00173 3.13584 -3.12657 0.00754 0.00019 -3.13774 3.13471 -0.00322 0.00252 3.13792 -3.13159 0.00382 -0.00347 -3.13887 3.13446 -0.00094 -0.00007 0.00002 -0.00004 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00002 -0.00007 -0.00003 0.00005 0.00002 0.00010 0.00000 0.00003 0.00005 0.00003 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00009 -0.00003 0.00004 -0.00007 -0.00001 -0.00002 -0.00003 0.00009 0.00006 -0.00007 -0.00004 0.00000 0.00008 0.00005 0.00003 -0.00015 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00006 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00013 0.00004 0.00006 0.00018 0.00022 0.00015 0.00014 0.00018 0.00010 0.00012 0.00016 0.00009 0.00017 0.00016 0.00026 0.00019 0.00018 0.00028 0.00026 0.00024 0.00035 0.00074 0.00072 0.00075 0.00078 0.00077 0.00079 0.00072 0.00070 0.00073 -0.00011 -0.00004 -0.00006 0.00001 -0.00014 -0.00006 0.00006 0.00007 -0.00001 0.00000 -0.00008 -0.00014 -0.00001 -0.00007 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00008 0.00005 -0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00005 -0.00012 0.00003 -0.00014 0.00004 0.00001 0.00007 -0.00019 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00003 -0.00006 0.00002 -0.00004 0.00004 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00019 -0.00008 0.00007 0.00007 -0.00005 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00007 0.00003 0.00000 0.00006 0.00014 -0.00011 -0.00004 -0.00003 0.00004 0.00001 -0.00005 0.00002 -0.00017 -0.00004 0.00018 -0.00008 0.00011 0.00002 -0.00005 0.00003 0.00004 -0.00009 0.00005 0.00002 -0.00006 0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00003 0.00001 0.00023 0.00013 0.00020 0.00069 0.00063 0.00059 0.00061 0.00055 0.00051 0.00068 0.00061 0.00058 -0.00046 -0.00045 -0.00032 -0.00046 -0.00044 -0.00031 -0.00041 -0.00040 -0.00027 -0.00005 0.00007 0.00007 -0.00014 -0.00002 -0.00003 -0.00016 -0.00005 -0.00005 0.00084 0.00062 0.00088 0.00066 0.00091 0.00068 -0.00016 -0.00013 0.00006 0.00008 0.00013 0.00020 -0.00009 -0.00002 -0.00002 0.00006 -0.00004 0.00003 0.00008 0.00010 0.00001 0.00003 0.00000 0.00002 -0.00007 -0.00006 -0.00003 -0.00005 -0.00005 -0.00007 -0.00023 0.00005 -0.00021 0.00001 0.00007 0.00008 -0.00009 0.00001 0.00002 0.00004 0.00005 0.00005 0.00002 -0.00002 -0.00003 0.00002 -0.00003 0.00004 -0.00003 0.00004 0.00003 0.00000 0.00002 0.00001 0.00000 0.00024 0.00001 0.00004 0.00011 -0.00012 0.00000 -0.00004 -0.00006 0.00010 0.00006 -0.00001 -0.00011 0.00002 0.00008 0.00011 0.00016 -0.00026 -0.00004 -0.00003 0.00004 0.00002 -0.00006 -0.00005 -0.00012 -0.00006 0.00017 -0.00005 0.00011 0.00003 -0.00004 0.00001 0.00004 -0.00007 0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00004 -0.00003 0.00002 0.00001 0.00037 0.00017 0.00026 0.00087 0.00085 0.00074 0.00075 0.00072 0.00062 0.00080 0.00077 0.00066 -0.00030 -0.00030 -0.00006 -0.00027 -0.00026 -0.00003 -0.00016 -0.00015 0.00008 0.00069 0.00079 0.00081 0.00064 0.00075 0.00077 0.00056 0.00066 0.00068 0.00073 0.00058 0.00081 0.00066 0.00077 0.00062 -0.00009 -0.00006 0.00005 0.00008 0.00005 0.00006 -0.00010 -0.00009 0.00000 0.00006 -0.00003 0.00003 0.00009 0.00009 0.00008 0.00008 -0.00001 -0.00003 -0.00007 -0.00008 -0.00003 -0.00002 -0.00003 -0.00002 2.78537 1.87239 2.94681 2.91950 2.92010 2.10249 2.87382 2.09247 2.09442 2.10063 2.08706 2.68474 2.68137 2.08621 2.09051 2.09302 2.66897 2.07457 2.67245 2.07365 2.67411 2.07159 2.67127 2.07145 2.07088 1.89393 1.92679 1.95800 1.88131 1.92311 1.88371 1.88853 1.98142 1.87473 1.88842 1.92380 1.92172 1.86975 1.97301 1.93001 1.81870 1.91874 1.92828 1.89151 2.10097 2.12005 2.06204 1.93495 1.94468 1.93319 1.88440 1.88211 1.88218 2.11305 2.08138 2.08868 2.11294 2.08085 2.08937 2.09687 2.09313 2.09317 2.09683 2.09198 2.09437 2.08463 2.09893 2.09960 -1.10535 1.05446 3.08353 2.92172 0.79028 -1.22284 -1.20924 2.94251 0.92939 0.86814 -1.26330 3.00677 -1.07991 3.03728 0.95044 3.03092 0.86493 -1.22192 0.97219 -1.19380 3.00253 0.97838 3.07760 -1.11035 3.13267 -1.05129 1.04394 -1.09476 1.00446 3.09970 -1.34440 1.77993 0.75957 -2.39929 2.81866 -0.34019 3.12003 -0.03477 -0.00487 3.12352 -3.12085 0.02779 0.00386 -3.13069 0.00174 3.13590 -3.12659 0.00757 0.00029 -3.13765 3.13479 -0.00314 0.00251 3.13789 -3.13165 0.00373 -0.00351 -3.13889 3.13442 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.003180 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.592380e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 4 24 3 4 6 12 5 13 14 15 16 7 8 17 18 19 9 20 10 21 11 22 11 23 25 1.4741 0.9908 1.5595 1.5449 1.5452 1.1125 1.5208 1.1073 1.1083 1.1116 1.1044 1.4207 1.4189 1.104 1.1063 1.1076 1.4124 1.0978 1.4142 1.0973 1.4151 1.0962 1.4136 1.0962 1.0959 -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 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 4 3 3 3 4 4 6 2 2 2 5 5 13 1 1 1 2 2 15 3 3 7 2 2 2 17 17 18 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 24 4 6 12 6 12 12 5 13 14 13 14 14 2 15 16 15 16 16 7 8 8 17 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 25 25 108.5004 110.3962 112.183 107.7851 110.1932 107.9286 108.2068 113.5299 107.4087 108.1949 110.2261 110.1131 107.1276 113.0403 110.5753 104.1943 109.9509 110.4843 108.3774 120.3749 121.4686 118.1495 110.8669 111.4288 110.7671 107.9584 107.8398 107.8346 121.0668 119.2566 119.6723 121.0607 119.228 119.7101 120.1413 119.9301 119.9273 120.1388 119.865 119.9959 119.4421 120.2591 120.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 4 4 4 12 12 12 2 2 13 13 14 14 3 3 8 8 3 3 7 7 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 15 16 5 13 14 5 13 14 5 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 7 8 7 8 7 8 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 25 10 25 9 25 9 -63.3528 60.4068 176.6581 167.3521 45.2311 -70.1058 -69.3274 168.5516 53.2147 49.6952 -72.4258 172.2373 -61.8573 174.0405 54.4596 173.674 49.5718 -70.009 55.7112 -68.391 172.0282 56.0176 176.2881 -63.6652 179.452 -60.2774 59.7692 -62.7568 57.5138 177.5604 -77.0705 101.9493 43.4733 -137.5069 161.4533 -19.5269 178.7701 -1.9885 -0.2817 178.9597 -178.8144 1.5891 0.2266 -179.3699 0.0992 179.6703 -179.139 0.4321 0.0112 -179.7792 179.6057 -0.1847 0.1444 179.7897 -179.4266 0.2186 -0.1989 -179.844 179.5912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:6,11,9,10,7,8,3,4,2,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436312 0.000000 2.958273 1.543859 0.000000 1.420709 1.536288 2.567285 0.000000 4.195020 2.557887 1.509197 3.891498 0.000000 3.778492 1.533176 2.507926 2.519009 3.190408 0.000000 4.492603 3.371153 2.500288 4.556147 1.386103 4.276722 0.000000 5.374054 3.371070 2.500275 4.809489 1.386239 3.386178 2.415930 0.000000 5.857358 4.599685 3.782057 5.883177 2.400735 5.275684 1.394870 2.789615 0.000000 6.557750 4.599455 3.781994 6.081330 2.400802 4.583309 2.789711 1.394753 2.415932 0.000000 6.761626 5.104133 4.281410 6.536357 2.772213 5.402814 2.416076 2.415847 1.394962 1.394779 0.000000 2.675870 1.098371 2.160837 2.136631 2.661342 2.151400 3.077287 3.573021 4.201098 4.576476 4.835922 0.000000 2.511402 2.179650 1.097927 2.671558 2.117037 3.446320 2.600914 3.323639 3.967407 4.474601 4.729684 2.630655 0.000000 3.525598 2.186094 1.098270 2.958214 2.146855 2.653160 3.338501 2.651994 4.498593 4.015563 4.767342 3.066580 1.738021 0.000000 2.047869 2.183625 3.518055 1.095061 4.705041 2.771446 5.314730 5.542494 6.573938 6.759203 7.206706 2.471576 3.709087 3.932852 0.000000 2.041388 2.179442 2.842721 1.094932 4.307506 2.773884 5.160170 5.080769 6.500408 6.437433 7.047145 3.058584 2.950706 2.818247 1.771374 0.000000 4.605800 2.188641 2.810870 3.478500 2.942902 1.093399 4.012683 2.792693 4.769888 3.800987 4.682298 2.465134 3.860066 3.015803 3.734021 3.816016 0.000000 4.033828 2.172692 3.469212 2.697586 4.175113 1.095790 5.129814 4.393801 6.103360 5.498975 6.261935 2.527035 4.294972 3.672738 2.495566 3.018007 1.757194 0.000000 4.144583 2.186861 2.736288 2.848498 3.582115 1.095296 4.835526 3.604259 5.853989 4.886301 5.874995 3.074704 3.652393 2.420696 3.227770 2.664014 1.776691 1.768867 0.000000 3.946891 3.438035 2.716592 4.327876 2.158871 4.637911 1.086239 3.404074 2.148228 3.875910 3.396617 3.041032 2.422028 3.672829 5.074090 5.017058 4.583265 5.391573 5.242900 0.000000 5.579400 3.444498 2.718652 4.797301 2.160237 3.065454 3.404815 1.086203 3.875737 2.146715 3.395450 3.896851 3.674702 2.480784 5.498463 4.874557 2.501169 4.080334 2.999872 4.309068 0.000000 6.374257 5.401626 4.652811 6.579484 3.386532 6.197700 2.154116 3.875646 1.086031 3.400065 2.154087 4.874130 4.666726 5.439525 7.231118 7.270847 5.725339 6.960107 6.838200 2.471822 4.961762 0.000000 7.490143 5.402035 4.652794 6.893092 3.386686 5.126599 3.875798 2.154104 3.400100 1.086088 2.153895 5.443237 5.421394 4.719274 7.529693 7.170878 4.245192 5.998976 5.318249 4.961994 2.469677 4.296909 0.000000 0.972369 2.575290 3.199654 1.947855 4.166716 3.985408 4.215228 5.410205 5.504659 6.465421 6.505267 2.393007 2.781180 3.994069 2.306240 2.841176 4.670838 4.178102 4.569738 3.559587 5.765012 5.908563 7.441351 0.000000 7.805624 6.155234 5.367515 7.597409 3.858318 6.389891 3.400298 3.400113 2.154199 2.154103 1.086105 5.827954 5.793810 5.832364 8.234269 8.126543 5.595733 7.206758 6.870417 4.291990 4.290523 2.480919 2.480758 7.502472 0.000000 2.3210544 0.5941132 0.5064604 -9.89768 -9.89637 -9.89489 -9.89373 -9.88461 -9.88059 -0.94345 -0.78614 -0.73420 -0.68486 -0.67683 -0.61283 -0.61050 -0.54735 -0.53560 -0.51545 -0.46302 -0.44878 -0.42132 -0.41355 -0.39814 -0.38953 -0.37525 -0.36407 -0.35623 -0.34888 -0.32950 -0.32193 -0.30380 -0.29755 -0.28809 -0.28382 -0.26228 -0.22534 -0.22146 -0.21063 -0.03204 -0.02660 0.04467 0.09154 0.09591 0.10086 0.11952 0.12354 0.12516 0.13610 0.14193 0.14605 0.15294 0.16290 0.16496 0.17541 0.18890 0.19556 0.20232 0.21739 0.22663 0.23286 0.24363 0.25403 0.26671 0.27267 0.28752 0.29863 0.31499 0.32337 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75399 -9.93469 -9.90268 -9.90246 -9.89818 -9.89768 -9.89637 -9.89489 -9.89373 -9.88461 -9.88059 -0.94345 -0.78614 -0.73420 -0.68486 -0.67683 -0.61283 -0.61050 -0.54735 -0.53560 -0.51545 -0.46302 -0.44878 -0.42132 -0.41355 -0.39814 -0.38953 -0.37525 -0.36407 -0.35623 -0.34888 -0.32950 -0.32193 -0.30380 -0.29755 -0.28809 -0.28382 -0.26228 -0.22534 -0.22146 -0.21063 -0.03204 -0.02660 0.04467 0.09154 0.09591 0.10086 0.11952 0.12354 0.12516 0.13610 0.14193 0.14605 0.15294 0.16290 0.16496 0.17541 0.18890 0.19556 0.20232 0.21739 0.22663 0.23286 0.24363 0.25403 0.26671 0.27267 0.28752 0.29863 0.31499 0.32337 0.33009 0.34120 0.34804 0.35637 0.35945 0.37628 0.38169 0.38478 0.39205 0.40069 0.41112 0.42092 0.43612 0.43989 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-0.00169 -0.57385 -0.12068 -0.01281 0.18209 -0.04242 -0.44026 -0.37897 -0.27776 -0.29314 0.54949 0.26529 -0.02548 0.06353 0.14039 0.08296 -0.47375 -0.04652 0.05441 0.40895 -0.66987 0.98298 0.44944 0.08948 -0.11941 -0.42196 -0.10841 -0.40223 -0.35045 -0.06682 0.11920 -0.16007 -0.91077 0.36478 2.53742 1.36639 0.52867 0.38087 0.88718 -0.09643 -0.14571 -0.11911 -0.24607 -0.28340 0.16496 0.16650 -0.29460 0.50259 0.09639 -0.06380 3.71213 -1.39983 -0.49717 -0.51535 0.11299 -0.02726 -0.38018 -0.38036 0.27531 -0.07676 -0.06268 -0.18880 0.70217 0.16093 -0.76254 -0.60086 -0.21750 0.00125 0.03579 -0.51033 0.09370 -1.55654 1.18522 0.16882 1.47356 1.34126 -0.07976 2.06046 2.28563 1.19615 -1.19572 0.42469 -2.10143 -0.00929 -0.09034 0.07114 -0.11244 -0.01529 0.02236 -0.02768 0.01229 -0.00105 -0.07154 -0.02999 0.00143 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13228 0.85955 0.94445 0.88942 1.31588 0.99669 1.15603 0.50919 0.24138 0.36980 1.17434 0.81411 0.73099 0.53020 0.86242 0.87275 0.88623 0.02540 0.09768 0.11746 1.17422 0.81411 0.72038 0.69355 0.86756 0.94567 0.88360 0.06951 0.25662 0.14351 1.17436 0.81419 0.74488 0.59756 0.91619 0.72738 0.96645 0.11487 0.05255 0.24977 1.17436 0.81392 0.75989 0.34865 0.90921 0.91888 0.77962 -0.13924 -0.21021 0.14043 1.17421 0.81430 0.72438 0.69477 0.93230 0.86963 0.92351 0.24301 0.13657 0.22582 1.17434 0.81401 0.75202 0.52785 0.92269 0.92649 0.79254 0.12556 0.17296 0.22852 1.17434 0.81401 0.75318 0.52122 0.92156 0.92683 0.79418 0.06974 0.19353 0.24504 1.17438 0.81411 0.75641 0.50390 0.91831 0.92729 0.77841 0.01284 0.11588 0.23252 1.17438 0.81410 0.75590 0.50756 0.92323 0.92542 0.77611 0.05794 0.10141 0.21078 1.17437 0.81415 0.75473 0.51485 0.93315 0.90813 0.78695 0.15270 -0.01327 0.22219 0.52146 0.25516 0.51454 0.25062 0.51723 0.27124 0.52318 0.27995 0.52020 0.26546 0.51560 0.23565 0.51555 0.26945 0.51445 0.27585 0.52109 0.23586 0.52149 0.23114 0.52130 0.25015 0.52142 0.24906 0.49998 0.16810 0.52070 0.24748 -0.5056 0.8797 1.5793 1.8771 -69.3210 -63.2593 -68.1658 3.8916 3.3522 -5.4784 -2.4056 3.6561 -1.2505 3.8916 3.3522 -5.4784 -66.4915 -14.0890 -3.4979 -16.7438 19.8391 22.9020 5.1239 -2.7863 4.2942 -6.5510 -2263.9662 -554.2307 -187.4686 70.4819 20.4795 -21.0650 -23.4299 0.8165 0.8410 -471.0268 -401.0951 -124.8362 -45.0254 12.1570 -4.2616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:6,11,9,10,7,8,3,4,2,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518392 0.000000 3.034848 1.559494 0.000000 1.474076 1.544926 2.549147 0.000000 4.344495 2.576544 1.520810 3.911364 0.000000 3.860576 1.545217 2.576704 2.534283 3.185240 0.000000 4.708052 3.309410 2.552687 4.589503 1.420678 4.113764 0.000000 5.570756 3.541711 2.564981 4.914974 1.418906 3.592897 2.435905 0.000000 6.104837 4.581220 3.857038 5.946557 2.466577 5.127834 1.412371 2.819227 0.000000 6.795746 4.753920 3.866590 6.203642 2.466567 4.720899 2.819111 1.414219 2.442752 0.000000 7.026995 5.184396 4.376662 6.645424 2.856054 5.388079 2.450372 2.450646 1.415064 1.413567 0.000000 2.723157 1.112547 2.174785 2.163969 2.727251 2.167887 2.965228 3.849623 4.169529 4.841913 4.977285 0.000000 2.544857 2.165953 1.107279 2.638041 2.168711 3.499811 2.758326 3.375059 4.130517 4.567817 4.874616 2.557001 0.000000 3.521129 2.177100 1.108311 2.853229 2.168049 2.747123 3.445290 2.675289 4.621469 4.079616 4.879325 3.079452 1.782483 0.000000 2.135466 2.189601 3.515125 1.111582 4.748488 2.696185 5.354812 5.686366 6.648872 6.921274 7.342702 2.556459 3.704437 3.815038 0.000000 2.047189 2.191043 2.752101 1.104397 4.233652 2.867558 5.144116 5.053940 6.500285 6.430689 7.056484 3.087136 2.857078 2.615957 1.797050 0.000000 4.696866 2.195848 2.805582 3.502486 2.846919 1.103983 3.726805 2.953687 4.497179 3.880609 4.565981 2.531609 3.845643 3.036565 3.734927 3.859091 0.000000 4.143207 2.204670 3.543468 2.801056 4.152456 1.106264 4.891108 4.602824 5.859125 5.621926 6.182950 2.506894 4.347012 3.789123 2.501910 3.275607 1.787656 0.000000 4.193995 2.197282 2.866248 2.787424 3.643908 1.107567 4.802287 3.817100 5.824724 5.042882 5.930477 3.098400 3.790005 2.586171 3.004685 2.677439 1.787364 1.789147 0.000000 4.143458 3.285041 2.749401 4.320086 2.178969 4.386809 1.097793 3.431846 2.176016 3.916816 3.442543 2.732211 2.598349 3.786404 5.060075 5.003958 4.223398 5.037285 5.152538 0.000000 5.741326 3.688918 2.769681 4.915125 2.176667 3.472640 3.431525 1.097308 3.916505 2.177685 3.442391 4.263624 3.674329 2.438192 5.665413 4.836572 2.932596 4.522323 3.375067 4.340014 0.000000 6.628028 5.343110 4.729334 6.631584 3.456142 5.983491 2.177511 3.915434 1.096238 3.437382 2.179904 4.760926 4.848731 5.580289 7.286609 7.280296 5.386294 6.614632 6.764000 2.502794 5.012700 0.000000 7.730884 5.603252 4.742044 7.036328 3.455346 5.352240 3.915249 2.178410 3.438022 1.096163 2.179232 5.781475 5.501746 4.768760 7.722621 7.167790 4.449732 6.235075 5.532584 5.012933 2.503903 4.345976 0.000000 0.990799 2.726323 3.398759 2.020262 4.476843 4.093076 4.562383 5.792187 5.897334 6.896999 6.946466 2.512792 2.920672 4.111429 2.397633 2.877223 4.832399 4.244011 4.647926 3.841618 6.118431 6.284892 7.888741 0.000000 8.087960 6.243553 5.472517 7.718398 3.951918 6.373551 3.444360 3.445166 2.183158 2.182224 1.095867 5.980346 5.949894 5.955596 8.384121 8.146025 5.484770 7.115526 6.921991 4.348067 4.348708 2.514201 2.514442 7.963156 0.000000 2.3297732 0.5547236 0.4944552 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4245 LenP2D= 14864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.11D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.798916076196 -463.877873758852 -0.078957682656 -464.034679152563 -0.156805393710 -464.038432038946 -0.003752886383 -464.041478538092 -0.003046499146 -464.041626667774 -0.000148129682 -464.041641726508 -0.000015058734 -464.041643741042 -0.000002014534 -464.041663160773 -0.000019419731 -464.041663287100 -0.000000126327 -464.041663283485 0.000000003615 -464.041663303444 -0.000000019959 -464.041663303827 -0.000000000383 -464.041663303891 -0.000000000064 -464.041663303901 -0.000000000010 -464.041663304 15 4.622970875652e+02 -2.263710423328e+03 7.454582022354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98899627e-01 3.46103316e-01 6.21348407e-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 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 0.009926190 -0.024060415 -0.019919191 -0.000137184 0.012767013 -0.005608588 0.002076895 -0.011426797 -0.006396336 -0.007091042 0.015887211 0.000778301 0.034740380 0.005082951 -0.010389283 0.003438738 0.000819669 0.008931688 -0.006898059 -0.013446995 0.007162794 -0.011765077 0.013208163 -0.000988952 -0.004511001 -0.011082051 0.005186445 -0.007680638 0.010810695 -0.000743124 -0.013447840 -0.000354431 0.003767555 -0.003745193 -0.004609900 0.006680794 0.005580024 -0.006223465 0.000764378 0.002897771 0.007155317 -0.001945665 0.004016611 0.010065222 0.008985648 0.001980598 0.000108303 -0.006471635 -0.006618444 0.001547495 0.000543977 0.005101370 0.003639087 0.005357321 0.001298157 0.002615451 -0.006285419 0.005471871 -0.004626305 -0.001080171 0.004431120 0.004138229 -0.003041225 -0.003251061 -0.005903381 0.002211226 -0.004372992 0.005463909 -0.000538249 -0.004821878 -0.011231441 0.011401427 -0.006619315 -0.000343535 0.001636285 0.034740380 0.008532482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.052287012088 -464.052316290091 -0.000029278004 -464.052314823830 0.000001466261 -464.052317006930 -0.000002183100 -464.052317034599 -0.000000027669 -464.052317037188 -0.000000002589 -464.052317037253 -0.000000000065 -464.052317037295 -0.000000000042 -464.052317037287 0.000000000009 -464.052317037 9 4.615660856544e+02 -2.244022939706e+03 7.360887693523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 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 O O O O O O O O O O O O O O O O O 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 -18.758180 -9.940536 -9.910590 -9.908098 -9.903578 -9.903284 -9.902104 -9.900569 -9.900239 -9.892450 -9.885566 -0.923449 -0.774416 -0.730726 -0.679914 -0.669831 -0.612511 -0.606640 -0.542915 -0.531426 -0.509057 -0.457235 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22.557162 22.609887 22.637533 22.669853 22.679839 22.693813 22.781348 41.484075 29.119081 15.959682 15.955775 15.958908 15.955992 15.955927 15.956347 15.954883 15.955080 15.956422 15.956984 2.541842 1.470068 1.427437 1.567774 1.601442 1.439259 1.585507 1.412491 1.478985 1.325843 0.991853 1.477720 1.168032 1.209421 1.252930 1.201125 1.191347 1.270901 1.244904 1.254281 1.247800 1.060186 1.227765 1.308532 1.456039 1.237716 1.901026 1.556164 1.446811 1.542758 1.365338 1.424499 1.415112 1.376664 1.096742 1.514182 1.238241 1.107983 1.122384 1.281525 1.120807 1.183910 1.197772 1.161895 1.295981 1.335911 1.406949 1.365543 1.155597 1.359298 1.189473 1.110058 1.472057 1.095238 1.333905 1.255514 1.359017 1.227274 1.285656 1.466636 1.549417 1.635954 1.552019 1.540473 1.500361 1.797575 1.526799 1.734080 1.794641 1.881668 1.746765 2.110379 2.126442 2.012927 2.077141 2.291086 2.155534 1.953363 1.993627 1.750231 2.089457 2.096758 2.606301 2.258703 2.117179 1.954954 2.493623 2.287842 2.602301 2.406524 2.727542 3.154741 2.907033 2.870136 2.971117 2.961403 2.966545 3.005167 2.668390 2.981619 3.041583 2.749115 2.714678 2.804805 2.701913 2.622169 2.605054 2.556961 2.786695 2.633683 2.689293 2.791183 2.769282 2.766689 2.916611 4.740715 57.408629 57.412418 57.407488 57.406203 57.400166 57.395010 57.381076 57.395981 57.389346 57.381768 105.851448 4.615660856544D+02 PT757.600S 2017-06-20T17:22:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.414672 -0.111580 -0.568726 -0.358197 0.504494 -0.738500 -0.436982 -0.413630 -0.234055 -0.246844 -0.247951 0.223380 0.234843 0.211530 0.196869 0.214335 0.248753 0.215007 0.209696 0.243046 0.247372 0.228550 0.229521 0.331922 0.231821 0.00000 -9.90328 -9.90210 -9.90057 -9.90024 -9.89245 -9.88557 -0.92345 -0.77442 -0.73073 -0.67991 -0.66983 -0.61251 -0.60664 -0.54291 -0.53143 -0.50906 -0.45724 -0.44331 -0.41836 -0.40811 -0.39619 -0.38643 -0.36916 -0.35805 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75818 -9.94054 -9.91059 -9.90810 -9.90358 -9.90328 -9.90210 -9.90057 -9.90024 -9.89245 -9.88557 -0.92345 -0.77442 -0.73073 -0.67991 -0.66983 -0.61251 -0.60664 -0.54291 -0.53143 -0.50906 -0.45724 -0.44331 -0.41836 -0.40811 -0.39619 -0.38643 -0.36916 -0.35805 -0.35185 -0.34756 -0.32472 -0.32256 -0.30123 -0.29665 -0.28989 -0.28515 -0.26784 -0.22288 -0.22186 -0.20930 -0.03534 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-0.00658 0.00097 0.00296 0.00022 0.00439 0.00643 0.00109 -0.00336 -0.00536 -0.07194 0.01519 -0.05572 -0.03098 -0.01111 -0.03933 0.00726 0.03570 -0.04983 -0.13613 0.08347 -0.00998 -0.04454 -0.02697 -0.11455 0.03677 -0.01181 0.00256 0.00268 0.00391 0.00199 -0.00224 -0.01900 0.02199 -0.60393 -0.09906 -0.11937 -0.12933 0.41612 0.12728 -0.50719 -0.08365 -0.54043 -0.13483 0.11050 -0.11322 0.09184 -0.51492 -0.20251 -0.14482 0.05463 0.45823 0.44007 -1.04333 -0.32306 0.01274 -0.20027 -0.51529 -0.35370 -0.20519 -0.13969 -0.08035 -0.23973 0.35477 -1.19581 1.73110 -1.29036 1.42747 0.34532 0.56489 0.76742 -0.24370 0.13210 -0.15484 -0.03698 -0.11038 -0.26860 -0.07536 0.08518 0.40829 -0.43432 -0.02192 3.65599 -1.58694 -0.14234 0.23167 -0.04286 -0.16062 -0.25531 0.29509 0.31651 -0.12394 -0.06378 -0.08879 0.56486 0.50041 -0.83187 -0.52047 0.09154 0.02708 -0.07555 0.72282 0.45831 -1.26329 0.67362 -1.11705 -1.58160 0.22208 0.60591 2.16399 2.57037 -0.65739 -0.38937 0.58252 -2.19725 -0.11146 -0.09446 0.06985 -0.10625 -0.00556 0.01276 -0.00658 0.00490 0.01506 -0.06738 -0.03877 -0.00022 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13237 0.85948 0.94849 0.90594 1.33389 0.96996 1.12730 0.54124 0.24697 0.36999 1.17438 0.81412 0.72953 0.54108 0.85424 0.87207 0.87466 0.01861 0.11232 0.10668 1.17426 0.81414 0.71986 0.70322 0.85955 0.93950 0.87841 0.06537 0.26134 0.14064 1.17445 0.81419 0.74339 0.62177 0.90454 0.71167 0.95500 0.12336 0.06295 0.23637 1.17443 0.81397 0.75776 0.39535 0.89954 0.88368 0.78709 -0.13856 -0.16792 0.09288 1.17425 0.81434 0.72285 0.70291 0.92878 0.86560 0.91254 0.24208 0.13972 0.21386 1.17439 0.81404 0.75113 0.55126 0.91379 0.89760 0.80008 0.11118 0.17587 0.21425 1.17440 0.81405 0.75241 0.55001 0.90991 0.89453 0.80515 0.07717 0.19405 0.25009 1.17442 0.81415 0.75548 0.52112 0.90790 0.89893 0.79555 0.01098 0.12610 0.22653 1.17442 0.81415 0.75556 0.51952 0.91287 0.89747 0.79166 0.06002 0.11825 0.18650 1.17442 0.81418 0.75442 0.53282 0.92562 0.88119 0.79668 0.14603 0.02286 0.19603 0.51575 0.26876 0.50860 0.25466 0.51309 0.28664 0.51519 0.28964 0.51612 0.27012 0.50982 0.24513 0.51092 0.27642 0.50929 0.28789 0.51651 0.25479 0.51650 0.25190 0.51645 0.26128 0.51637 0.26043 0.49114 0.17977 0.51607 0.25711 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 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 -0.435632 -0.097705 -0.556277 -0.347682 0.501777 -0.716905 -0.403599 -0.421778 -0.231161 -0.230429 -0.244239 0.215489 0.236748 0.200278 0.195165 0.213759 0.245046 0.212659 0.202821 0.228699 0.231594 0.222266 0.223201 0.329091 0.226813 0.00000 -1.20376970e-01 2.85850111e-01 6.82916667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3060 0.7266 1.7358 1.9064 -68.5971 -63.3984 -68.5253 2.5965 4.5321 -6.8024 -1.7569 3.4419 -1.6850 2.5965 4.5321 -6.8024 -67.6407 -17.7981 0.0441 -9.7661 15.9053 30.0993 2.0479 -2.2002 5.2911 -6.0371 -2371.2845 -509.7119 -241.1090 68.4258 58.0370 -10.4835 -24.3444 4.6900 3.4546 -464.5825 -431.7107 -122.5312 -61.9616 18.3915 9.2029 0 -464.052317 2.996E-9 2.573E-5 -1.3061979,2.5589569,-1.2527591,1.9304029,3.3694856,-5.0573881 C01 [X(C10H14O1)] -0.120377 0.2858501 0.6829167 @ -0.000007190 0.000090622 0.000020587 -0.000046515 -0.000007488 -0.000036594 0.000006280 0.000004111 0.000038200 0.000023714 -0.000093689 -0.000049000 0.000084703 0.000011499 -0.000038212 0.000011413 0.000030074 0.000055189 -0.000048530 -0.000002830 0.000013683 -0.000050482 0.000005008 0.000021582 0.000014085 -0.000002744 -0.000012289 0.000020573 0.000000346 -0.000002581 -0.000013622 0.000001088 0.000004270 -0.000002517 -0.000020259 0.000021173 -0.000002071 -0.000000314 -0.000003064 -0.000004801 0.000012254 -0.000001598 -0.000009338 0.000012061 0.000013401 -0.000003358 0.000021413 -0.000005407 0.000002469 -0.000007985 -0.000008604 0.000003259 -0.000025895 -0.000005994 -0.000007024 0.000002788 -0.000005402 0.000012065 -0.000010915 -0.000007171 0.000013154 0.000010470 -0.000002449 0.000005748 -0.000005944 -0.000007135 0.000004605 0.000006813 -0.000001779 -0.000008134 -0.000030122 0.000003616 0.000001514 -0.000000362 -0.000004422 136.1064 AuxInfo=1/0/N:6,11,9,10,7,8,3,4,2,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000095640 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:6,11,9,10,7,8,3,4,2,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27605.inp" -scrdir="/scratch/" chk=000095640-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 000095640 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 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 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 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 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| 0.000100 0.000030 0.004895 0.001878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.652116e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.3157836513 138 320 138 41 41 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 25 25 25 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 0 136.1064 AuxInfo=1/0/N:6,11,9,10,7,8,3,4,2,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518392 0.000000 3.034849 1.559494 0.000000 1.474076 1.544926 2.549146 0.000000 4.344496 2.576544 1.520810 3.911364 0.000000 3.860576 1.545218 2.576704 2.534282 3.185240 0.000000 4.708052 3.309409 2.552687 4.589503 1.420678 4.113764 0.000000 5.570756 3.541712 2.564981 4.914974 1.418906 3.592897 2.435906 0.000000 6.104836 4.581220 3.857037 5.946556 2.466576 5.127834 1.412370 2.819226 0.000000 6.795746 4.753920 3.866590 6.203642 2.466567 4.720900 2.819111 1.414220 2.442751 0.000000 7.026995 5.184396 4.376662 6.645424 2.856054 5.388080 2.450372 2.450646 1.415064 1.413567 0.000000 2.723157 1.112547 2.174785 2.163969 2.727251 2.167887 2.965228 3.849623 4.169529 4.841914 4.977285 0.000000 2.544857 2.165952 1.107279 2.638040 2.168711 3.499811 2.758326 3.375059 4.130516 4.567817 4.874617 2.557001 0.000000 3.521129 2.177100 1.108311 2.853229 2.168049 2.747123 3.445290 2.675289 4.621469 4.079616 4.879325 3.079452 1.782483 0.000000 2.135466 2.189601 3.515124 1.111581 4.748487 2.696185 5.354811 5.686366 6.648872 6.921274 7.342703 2.556459 3.704436 3.815038 0.000000 2.047190 2.191042 2.752101 1.104397 4.233652 2.867557 5.144116 5.053940 6.500285 6.430690 7.056484 3.087136 2.857078 2.615957 1.797049 0.000000 4.696865 2.195848 2.805581 3.502486 2.846918 1.103983 3.726804 2.953687 4.497178 3.880610 4.565981 2.531608 3.845642 3.036565 3.734927 3.859090 0.000000 4.143207 2.204670 3.543467 2.801055 4.152456 1.106264 4.891107 4.602824 5.859124 5.621926 6.182950 2.506893 4.347011 3.789123 2.501909 3.275606 1.787656 0.000000 4.193994 2.197281 2.866248 2.787424 3.643908 1.107566 4.802287 3.817100 5.824723 5.042882 5.930477 3.098399 3.790004 2.586171 3.004685 2.677438 1.787363 1.789147 0.000000 4.143458 3.285040 2.749401 4.320085 2.178969 4.386809 1.097793 3.431846 2.176016 3.916816 3.442543 2.732211 2.598349 3.786404 5.060074 5.003958 4.223397 5.037285 5.152537 0.000000 5.741326 3.688918 2.769681 4.915125 2.176667 3.472640 3.431525 1.097307 3.916505 2.177686 3.442391 4.263624 3.674329 2.438192 5.665412 4.836572 2.932596 4.522322 3.375067 4.340013 0.000000 6.628028 5.343110 4.729335 6.631584 3.456142 5.983492 2.177511 3.915435 1.096239 3.437382 2.179904 4.760926 4.848731 5.580289 7.286609 7.280296 5.386294 6.614632 6.764000 2.502794 5.012700 0.000000 7.730884 5.603253 4.742044 7.036328 3.455346 5.352241 3.915249 2.178411 3.438022 1.096163 2.179232 5.781475 5.501746 4.768760 7.722621 7.167790 4.449732 6.235075 5.532584 5.012934 2.503903 4.345977 0.000000 0.990799 2.726323 3.398760 2.020261 4.476844 4.093075 4.562384 5.792188 5.897334 6.897000 6.946467 2.512792 2.920673 4.111430 2.397632 2.877223 4.832399 4.244010 4.647925 3.841619 6.118431 6.284892 7.888742 0.000000 8.087959 6.243553 5.472516 7.718398 3.951918 6.373551 3.444359 3.445166 2.183158 2.182224 1.095866 5.980346 5.949893 5.955595 8.384121 8.146024 5.484770 7.115526 6.921991 4.348066 4.348708 2.514201 2.514442 7.963156 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:6,11,9,10,7,8,3,4,2,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3297735 0.5547236 0.4944551 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= 4465 NPrTT= 22428 LenC2= 4245 LenP2D= 14864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.11D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.828788051392 -463.899364812472 -0.070576761080 -464.044153192390 -0.144788379919 -464.048468926556 -0.004315734166 -464.052173618404 -0.003704691848 -464.052257860362 -0.000084241958 -464.052267159520 -0.000009299157 -464.052270306636 -0.000003147116 -464.052331711264 -0.000061404628 -464.052331840352 -0.000000129089 -464.052331841387 -0.000000001035 -464.052331864982 -0.000000023595 -464.052331865980 -0.000000000998 -464.052331866037 -0.000000000057 -464.052331866053 -0.000000000016 -464.052331866065 -0.000000000012 -464.052331866 16 4.615659897285e+02 -2.244022817283e+03 7.360887120374e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.04D+02 8.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 4.60D+01 1.34D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.78D-01 4.97D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.70D-05 6.35D-04. 35 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 6.26D-09 8.67D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.84D-13 4.20D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.21D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.811 -1.435 106.312 -7.539 -12.638 75.583 224.909 -9.640 202.519 -22.569 -38.862 129.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865S 2017-06-20T17:26:41.000+02:00 -18.75818 -9.94054 -9.91060 -9.90810 -9.90358 -9.90329 -9.90211 -9.90057 -9.90024 -9.89245 -9.88556 -0.92345 -0.77442 -0.73073 -0.67991 -0.66983 -0.61251 -0.60664 -0.54292 -0.53143 -0.50906 -0.45724 -0.44331 -0.41836 -0.40811 -0.39619 -0.38643 -0.36916 -0.35805 -0.35185 -0.34757 -0.32472 -0.32256 -0.30123 -0.29665 -0.28989 -0.28515 -0.26784 -0.22288 -0.22186 -0.20930 -0.03534 -0.03237 0.03799 0.08799 0.09280 0.09365 0.11390 0.11647 0.12193 0.13257 0.13326 0.14105 0.14821 0.15808 0.16229 0.17454 0.18188 0.19045 0.19565 0.20250 0.21747 0.22516 0.23080 0.24775 0.26231 0.27082 0.28754 0.29104 0.29878 0.31105 0.32429 0.33676 0.33956 0.34750 0.36314 0.37033 0.37440 0.37873 0.38556 0.39613 0.41267 0.41520 0.42753 0.43421 0.43831 0.46550 0.47180 0.50202 0.50834 0.51164 0.56850 0.58132 0.61793 0.62849 0.63922 0.66339 0.66797 0.68855 0.74676 0.75531 0.78821 0.84060 0.86154 0.89783 0.91366 0.92530 0.95162 0.96847 0.99999 1.02183 1.04416 1.06300 1.07152 1.08685 1.11139 1.14267 1.14844 1.15840 1.19860 1.22504 1.24918 1.30319 1.35546 1.39552 1.49620 1.65055 22.32320 22.48373 22.54784 22.55716 22.60989 22.63753 22.66985 22.67984 22.69381 22.78135 41.48407 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 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 -0.435630 -0.097684 -0.556346 -0.347673 0.501693 -0.716924 -0.403579 -0.421733 -0.231134 -0.230433 -0.244248 0.215493 0.236763 0.200308 0.195165 0.213751 0.245054 0.212662 0.202825 0.228713 0.231584 0.222258 0.223203 0.329093 0.226817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.106537 0.117809 -0.119275 0.061244 0.501693 -0.056383 -0.174866 -0.190149 -0.008876 -0.007229 -0.017430 0.00000 -1.32793442e-01 2.53824713e-01 6.93119906e-01 1.37811228e+02 -1.43511976e+00 1.06311515e+02 -7.53938262e+00 -1.26375895e+01 7.55826094e+01 -0.0007 -0.0005 0.0001 2.0757 7.3491 15.7015 34.6419 57.8062 91.5580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6110 57.7539 91.5520 125.6470 193.0216 216.5969 239.8108 297.5814 350.2692 363.1475 395.7528 404.5102 468.0772 497.5470 594.1959 617.9558 706.9701 745.5058 808.7821 835.5141 854.4374 889.7656 897.9385 919.7955 943.5005 975.5408 983.6290 989.8571 993.0523 1027.2238 1044.8249 1077.8146 1098.3365 1134.9815 1168.2317 1171.1756 1187.3188 1217.1182 1223.3070 1290.4172 1302.9773 1323.2949 1336.1643 1341.5990 1368.6525 1382.1036 1388.4532 1439.5832 1463.5758 1473.4122 1479.0667 1483.0761 1484.1817 1591.6274 1614.0400 2946.9781 2955.6041 2971.2077 2979.8388 3040.6191 3058.0213 3065.8714 3082.2695 3111.3004 3114.5473 3130.0157 3141.1957 3160.5341 3557.6197 3.8095 3.6718 3.8153 2.6726 2.2471 1.4509 2.6039 1.3553 2.3568 2.0802 2.0189 2.8287 3.8148 2.9849 4.1165 6.2854 1.8223 1.9424 2.8843 2.5442 1.2498 1.4613 1.8087 1.4372 1.6205 1.3867 3.4316 5.9019 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