Gaussian 09 GINC-KIMIK2132 CBGUSER 000037514 EM64L-G09RevD.01 6-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,9,7,5,4,6,3,2,1/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s5;s3;s7;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1777.inp" -scrdir="/scratch/" chk=000037514.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 000037514 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 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 6 3 4 5 11 8 12 6 13 14 7 15 16 17 18 9 19 20 21 22 23 10 24 25 26 27 28 1.4394 1.4354 1.5256 1.5145 1.5184 1.0991 1.5181 1.0971 1.5148 1.0936 1.097 1.5292 1.0965 1.0974 1.0936 1.0952 1.5285 1.0967 1.0958 1.0936 1.0953 1.0954 1.5204 1.0962 1.0962 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 8 2 2 2 6 6 13 2 2 2 7 7 15 1 1 1 4 4 17 5 5 5 9 9 19 3 3 3 21 21 22 7 7 7 10 10 24 9 9 9 26 26 27 1 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 4 5 11 5 11 11 2 8 12 8 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 108.4952 100.9789 114.1408 109.7378 113.6933 108.3677 109.5371 105.8499 109.3758 106.9199 113.8802 111.067 109.4548 101.7877 114.1927 110.8564 111.7522 109.7944 108.3308 111.5646 109.6508 110.0401 109.5408 109.25 106.6699 106.9962 109.6814 107.6678 112.5321 111.2406 108.5991 111.3936 109.6863 110.4164 109.7107 108.3037 107.2299 111.5036 110.2792 110.9991 108.5921 108.7816 106.5256 111.4923 109.8276 109.9133 109.2264 109.0506 107.2287 111.0289 110.9887 110.2543 108.3122 108.068 108.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 1 1 1 2 2 2 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 7 7 7 24 24 24 25 25 25 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 8 12 4 17 18 1 8 12 1 8 12 1 8 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 21 22 23 21 22 23 21 22 23 1 17 18 1 17 18 1 17 18 9 19 20 9 19 20 9 19 20 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 -16.8604 -139.9491 101.6254 -8.4641 -130.8007 111.2019 34.986 155.1752 -80.7084 157.3645 -82.4464 41.67 -79.2585 40.9307 165.047 -38.6259 -159.2088 78.0989 -161.3155 78.1017 -44.5906 76.6446 -43.9382 -166.6305 -173.5505 64.9145 -52.1168 -58.4261 -179.9611 63.0076 62.964 -58.571 -175.6023 -179.4705 -58.7465 59.0701 62.3447 -176.9313 -59.1148 -62.6361 58.0879 175.9044 30.1962 150.7325 -87.1453 152.4722 -86.9916 35.1306 -87.2971 33.2392 155.3613 178.5936 -59.7461 58.214 -59.8077 61.8526 179.8127 56.7026 178.3629 -63.677 -178.6217 60.1676 -57.5744 59.7322 -61.4786 -179.2206 -57.0064 -178.2171 64.0409 60.4363 -60.0958 -179.8257 -178.0035 61.4645 -58.2654 -61.1129 178.355 58.6252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4656 NPrTT= 22842 LenC2= 4429 LenP2D= 15327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.61D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00230 0.00384 0.00401 0.00471 0.00496 0.00647 0.02907 0.03203 0.03485 0.03513 0.03554 0.04141 0.04308 0.04561 0.04836 0.04874 0.04891 0.04963 0.05544 0.05556 0.05619 0.05648 0.05704 0.05802 0.06375 0.06973 0.08212 0.08299 0.08417 0.08456 0.08626 0.11113 0.11381 0.12251 0.12279 0.12340 0.12480 0.15319 0.15985 0.16001 0.16010 0.16045 0.16186 0.16218 0.18831 0.21813 0.21910 0.22575 0.24734 0.28083 0.28232 0.29537 0.29747 0.30343 0.30478 0.30905 0.31304 0.33305 0.33850 0.34001 0.34002 0.34045 0.34059 0.34103 0.34116 0.34146 0.34201 0.34210 0.34260 0.34279 0.34310 0.34356 0.34395 0.34674 0.34739 0.37415 0.39029 RFO step: Lambda=-7.26733338D-09. 1 2 0.00062578 0.00000044 0.00000493 0.00000492 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 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 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 2.81526 2.81101 2.92959 2.93591 2.91416 2.09863 2.89024 2.10638 2.92126 2.08498 2.09246 2.92125 2.09773 2.09907 2.08976 2.09333 2.92079 2.09833 2.09600 2.08995 2.08593 2.08740 2.91766 2.09623 2.09624 2.09101 2.09094 2.08910 1.89546 1.77704 1.98327 1.88603 2.00047 1.90061 1.90953 1.84006 1.88618 1.88958 2.02574 1.89820 1.91858 1.80606 1.97037 1.90782 1.95765 1.93518 1.88633 1.98835 1.90775 1.90201 1.89744 1.90723 1.85651 1.86238 1.89422 1.88133 1.97155 1.95159 1.89961 1.97284 1.90823 1.91321 1.90588 1.90420 1.85581 1.93129 1.92806 1.92757 1.88781 1.90034 1.88763 1.97150 1.90479 1.90515 1.91238 1.91222 1.85409 1.93730 1.93711 1.94659 1.87784 1.88103 1.88117 -0.35807 -2.53480 1.67099 -0.04644 -2.17605 2.05241 0.61021 2.69678 -1.41295 2.77070 -1.42592 0.74754 -1.38991 0.69666 2.87011 -0.62652 -2.74693 1.43619 -2.77534 1.38743 -0.71264 1.36280 -0.75761 -2.85768 3.11274 0.98647 -1.03577 -1.13692 3.01999 0.99775 1.00330 -1.12297 3.13798 -3.09211 -1.00197 1.08556 1.12972 -3.06332 -0.97579 -1.03322 1.05693 -3.13873 0.42838 2.50844 -1.62471 2.55733 -1.64579 0.50424 -1.61520 0.46486 2.61490 -3.10852 -0.98162 1.04634 -0.97656 1.15034 -3.10489 1.04287 -3.11342 -1.08546 3.13889 1.00706 -1.01240 1.01067 -1.12117 -3.14063 -1.01092 3.14043 1.12097 1.04151 -1.04597 3.13933 -3.11410 1.08160 -1.01627 -1.08642 3.10929 1.01141 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00031 0.00032 0.00041 0.00025 0.00026 0.00038 0.00022 0.00023 0.00065 0.00065 0.00081 0.00062 0.00062 0.00078 0.00071 0.00072 0.00087 0.00012 0.00015 0.00012 0.00015 0.00018 0.00015 0.00011 0.00014 0.00011 -0.00085 -0.00074 -0.00082 -0.00066 -0.00055 -0.00063 -0.00071 -0.00061 -0.00069 -0.00157 -0.00150 -0.00155 -0.00159 -0.00153 -0.00157 -0.00175 -0.00168 -0.00172 -0.00010 -0.00012 -0.00008 -0.00010 -0.00012 -0.00008 -0.00011 -0.00013 -0.00009 0.00026 0.00027 0.00024 0.00029 0.00030 0.00027 0.00025 0.00027 0.00023 0.00003 -0.00001 0.00001 0.00005 0.00001 0.00003 0.00005 0.00000 0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00005 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00006 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 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-0.00112 -0.00115 -0.00162 -0.00147 -0.00158 -0.00165 -0.00150 -0.00162 -0.00176 -0.00160 -0.00172 -0.00019 -0.00023 -0.00019 -0.00025 -0.00029 -0.00024 -0.00020 -0.00024 -0.00019 0.00016 0.00018 0.00013 0.00020 0.00023 0.00018 0.00017 0.00020 0.00015 0.00010 0.00008 0.00009 0.00010 0.00008 0.00009 0.00012 0.00009 0.00011 2.81512 2.81104 2.92948 2.93594 2.91424 2.09861 2.89029 2.10638 2.92135 2.08500 2.09244 2.92126 2.09773 2.09905 2.08980 2.09329 2.92081 2.09832 2.09599 2.08994 2.08593 2.08741 2.91768 2.09623 2.09623 2.09101 2.09093 2.08911 1.89542 1.77711 1.98328 1.88609 2.00036 1.90069 1.90945 1.83996 1.88615 1.88969 2.02570 1.89829 1.91858 1.80620 1.97029 1.90786 1.95760 1.93522 1.88625 1.98832 1.90773 1.90202 1.89742 1.90725 1.85655 1.86249 1.89437 1.88118 1.97138 1.95174 1.89954 1.97283 1.90821 1.91323 1.90586 1.90418 1.85585 1.93126 1.92822 1.92746 1.88782 1.90036 1.88759 1.97149 1.90481 1.90515 1.91235 1.91221 1.85412 1.93730 1.93712 1.94658 1.87785 1.88102 1.88116 -0.35961 -2.53621 1.66954 -0.04447 -2.17403 2.05453 0.61072 2.69715 -1.41255 2.77112 -1.42564 0.74785 -1.38954 0.69689 2.87037 -0.62585 -2.74625 1.43698 -2.77467 1.38811 -0.71184 1.36360 -0.75681 -2.85676 3.11264 0.98642 -1.03586 -1.13701 3.01996 0.99768 1.00318 -1.12304 3.13787 -3.09345 -1.00320 1.08430 1.12857 -3.06437 -0.97687 -1.03444 1.05580 -3.13988 0.42676 2.50698 -1.62629 2.55567 -1.64729 0.50263 -1.61696 0.46326 2.61318 -3.10871 -0.98185 1.04615 -0.97681 1.15005 -3.10513 1.04266 -3.11366 -1.08566 3.13905 1.00724 -1.01227 1.01087 -1.12094 -3.14045 -1.01074 3.14063 1.12113 1.04161 -1.04590 3.13942 -3.11400 1.08168 -1.01618 -1.08630 3.10938 1.01152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003186 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.032658e-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 R26 R27 R28 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 6 3 4 5 11 8 12 6 13 14 7 15 16 17 18 9 19 20 21 22 23 10 24 25 26 27 28 1.4898 1.4875 1.5503 1.5536 1.5421 1.1105 1.5294 1.1146 1.5459 1.1033 1.1073 1.5459 1.1101 1.1108 1.1059 1.1077 1.5456 1.1104 1.1092 1.106 1.1038 1.1046 1.544 1.1093 1.1093 1.1065 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 5 1 1 1 2 2 8 2 2 2 6 6 13 2 2 2 7 7 15 1 1 1 4 4 17 5 5 5 9 9 19 3 3 3 21 21 22 7 7 7 10 10 24 9 9 9 26 26 27 1 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 4 5 11 5 11 11 2 8 12 8 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 108.602 101.8168 113.6327 108.0615 114.6187 108.897 109.4079 105.4279 108.0702 108.2647 116.0666 108.7591 109.9267 103.4797 112.8939 109.3099 112.165 110.8779 108.0786 113.9241 109.3058 108.9771 108.7152 109.2761 106.3702 106.7066 108.5308 107.7923 112.9615 111.8181 108.8399 113.0354 109.3338 109.6186 109.1986 109.1024 106.3303 110.6548 110.47 110.4417 108.1636 108.8817 108.1533 112.9587 109.1365 109.157 109.5711 109.5619 106.2317 110.999 110.9884 111.5314 107.592 107.775 107.7829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 3 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 1 1 1 2 2 2 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 7 7 7 24 24 24 25 25 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 8 12 4 17 18 1 8 12 1 8 12 1 8 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 21 22 23 21 22 23 21 22 23 1 17 18 1 17 18 1 17 18 9 19 20 9 19 20 9 19 20 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 -20.5157 -145.2334 95.7408 -2.6608 -124.6785 117.5944 34.9623 154.5141 -80.9561 158.7492 -81.699 42.8307 -79.6361 39.9157 164.4454 -35.8969 -157.3877 82.2873 -159.0154 79.4938 -40.8311 78.0829 -43.408 -163.7329 178.3469 56.5204 -59.3454 -65.1409 173.0326 57.1668 57.4851 -64.3415 179.7928 -177.165 -57.4084 62.1982 64.7281 -175.5154 -55.9087 -59.1992 60.5574 -179.8359 24.5443 143.7232 -93.0887 146.5241 -94.2971 28.891 -92.5443 26.6345 149.8226 -178.105 -56.2428 59.9507 -55.9527 65.9095 -177.8969 59.7518 -178.386 -62.1924 179.8453 57.7 -58.0065 57.9071 -64.2381 -179.9446 -57.9213 179.9335 64.227 59.6739 -59.9298 179.8706 -178.425 61.9713 -58.2282 -62.247 178.1493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,3,2,1/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s5;s3;s7;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366216 0.000000 1.439433 1.525606 0.000000 2.371956 1.514545 2.345510 0.000000 3.718794 1.518417 2.554971 2.539227 0.000000 1.435399 2.350713 2.333069 1.514806 3.736792 0.000000 4.834163 2.520114 3.899928 3.018565 1.529212 4.447835 0.000000 2.413840 2.550956 1.518124 3.712457 3.311403 3.555440 4.688069 0.000000 6.160960 3.877288 5.076972 4.424708 2.525905 5.878381 1.528537 5.734726 0.000000 7.331051 5.039744 6.382733 5.337914 3.878626 6.827221 2.520128 7.089099 1.520422 0.000000 2.774402 1.099059 2.160537 2.133270 2.151672 2.698636 2.783718 2.670990 4.198021 5.208982 0.000000 2.048096 2.175839 1.097066 2.764814 2.702822 2.903882 4.131251 2.148878 5.092725 6.474520 3.068197 0.000000 3.295937 2.201699 3.333022 1.093640 2.996042 2.172228 2.920832 4.568212 4.357560 4.982061 2.432351 3.830146 0.000000 2.851891 2.163424 2.735268 1.097031 2.698276 2.150263 3.184988 4.223244 4.356547 5.294078 3.047715 2.711546 1.776001 0.000000 4.184709 2.151221 2.844495 3.476064 1.096516 4.478773 2.159294 3.075837 2.762970 4.179766 2.471324 3.026047 3.952527 3.726167 0.000000 3.901381 2.156848 2.753333 2.820263 1.097432 3.990121 2.156252 3.676563 2.734152 4.144512 3.063005 2.448537 3.436333 2.543725 1.759853 0.000000 2.076964 3.296028 3.141659 2.181815 4.541501 1.093631 5.195181 4.423005 6.559265 7.453489 3.764149 3.434555 2.723280 2.378341 5.365338 4.596232 0.000000 2.052853 2.832371 2.988483 2.167102 4.296180 1.095248 4.833634 3.902714 6.340104 7.168898 2.745752 3.781458 2.397038 3.039034 4.950891 4.763106 1.777543 0.000000 5.071386 2.761646 4.220126 3.360791 2.161292 4.646641 1.096707 4.800800 2.161010 2.761205 2.572841 4.692032 3.064649 3.825750 2.501898 3.064033 5.504927 4.787854 0.000000 4.831600 2.760376 4.157680 2.659176 2.169856 4.161189 1.095768 5.208396 2.142233 2.717407 3.136875 4.344740 2.333984 2.673997 3.071660 2.520359 4.740969 4.573840 1.765049 0.000000 3.374304 2.845712 2.172070 4.224693 3.089041 4.392814 4.472158 1.093626 5.282360 6.689151 2.979026 2.521159 5.027154 4.642370 2.522341 3.444605 5.282832 4.783020 4.607772 5.178060 0.000000 2.663432 3.491557 2.158012 4.454553 4.263910 4.027246 5.699459 1.095298 6.701822 8.095811 3.695985 2.474633 5.390285 4.855557 4.038764 4.448057 4.724908 4.413498 5.876044 6.167156 1.777502 0.000000 2.676886 2.814131 2.167111 3.931363 3.765815 3.639459 4.932812 1.095376 6.092142 7.326670 2.494990 3.066997 4.609106 4.669171 3.518620 4.367168 4.600933 3.667497 4.804295 5.455211 1.779675 1.755578 0.000000 6.474877 4.184683 5.250934 5.037082 2.769909 6.394636 2.162086 5.625409 1.096154 2.147295 4.387981 5.293430 5.074796 5.072607 2.554037 3.076186 7.172692 6.818923 2.503299 3.054132 4.994909 6.585187 5.965006 0.000000 6.255999 4.157791 5.165458 4.578826 2.750638 6.026309 2.163203 5.940053 1.096191 2.145072 4.720103 4.948789 4.660547 4.250262 3.086340 2.501216 6.580204 6.649251 3.068741 2.500095 5.488162 6.806079 6.468035 1.764931 0.000000 7.345715 5.186107 6.558676 5.166124 4.193467 6.664304 2.783841 7.458167 2.168973 1.094666 5.432481 6.623054 4.691700 5.021045 4.734111 4.357844 7.161971 7.020255 3.129660 2.526839 7.193510 8.443522 7.706533 3.066107 2.500460 0.000000 7.532550 5.206155 6.625786 5.576024 4.205495 6.998542 2.780539 7.208360 2.168468 1.094662 5.142587 6.885689 5.102016 5.735705 4.403863 4.713461 7.710425 7.179027 2.570236 3.075458 6.822866 8.265480 7.286174 2.504767 3.064241 1.774702 0.000000 8.251739 5.963946 7.224482 6.323160 4.678849 7.820234 3.470651 7.868195 2.159011 1.094356 6.178355 7.220488 6.029439 6.192133 4.849809 4.809942 8.426679 8.211950 3.761257 3.723431 7.364381 8.845360 8.166623 2.473088 2.472727 1.771719 1.771874 0.000000 2.7750865 0.5745992 0.4983908 -9.88623 -9.88359 -9.88332 -9.87489 -9.87232 -0.94377 -0.74759 -0.70987 -0.69403 -0.65083 -0.60332 -0.56645 -0.52855 -0.51383 -0.50247 -0.44691 -0.42425 -0.42253 -0.39284 -0.38655 -0.37800 -0.36969 -0.35187 -0.34171 -0.32855 -0.32077 -0.30819 -0.30638 -0.29619 -0.28353 -0.28203 -0.27672 -0.27477 -0.24464 -0.18385 0.08172 0.08769 0.08995 0.09108 0.10877 0.11241 0.11993 0.12889 0.13687 0.14387 0.14721 0.15999 0.16100 0.16602 0.18228 0.18319 0.18814 0.19494 0.19717 0.20811 0.21572 0.22098 0.22628 0.23355 0.24365 0.25231 0.26074 0.26506 0.27121 0.27790 0.28338 0.28887 0.31032 0.32348 0.32938 0.33429 0.35053 0.36787 0.37512 0.39368 0.40469 0.41939 0.43398 0.43870 0.45171 0.47609 0.49046 0.49868 0.50914 0.52606 0.54743 0.55718 0.57458 0.60465 0.69572 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-0.00029 0.06702 -0.07088 0.03792 0.02554 -0.04578 -0.05981 0.04648 0.08140 -0.02395 0.02092 -0.00061 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 H 1S 2S 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 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 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 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85943 0.94195 0.88944 1.13692 0.96381 1.34629 0.36132 0.16002 0.44591 1.17426 0.81404 0.72764 0.53681 0.88499 0.86185 0.90871 0.03244 -0.01520 0.14139 1.17440 0.81402 0.74704 0.52047 0.79712 0.83141 0.94174 0.05226 0.00754 0.15929 1.17422 0.81418 0.72657 0.61955 0.88241 0.89316 0.92614 0.11435 0.13796 0.26021 1.17425 0.81416 0.72496 0.61952 0.86983 0.90440 0.90798 0.06024 0.20735 0.19365 1.17434 0.81416 0.74531 0.58836 0.87202 0.78832 0.95835 0.10244 0.09050 0.19871 1.17426 0.81421 0.72577 0.59977 0.86938 0.90145 0.90603 0.02660 0.16028 0.17780 1.17421 0.81427 0.73002 0.66700 0.92590 0.89077 0.91663 0.22850 0.16458 0.22072 1.17425 0.81425 0.72540 0.59271 0.86529 0.90142 0.90966 0.04659 0.16052 0.18453 1.17422 0.81433 0.72656 0.66992 0.89650 0.90914 0.91764 0.17289 0.20269 0.21971 0.52077 0.23512 0.52520 0.27236 0.51804 0.23747 0.51817 0.25650 0.51980 0.26554 0.51800 0.27890 0.52273 0.26311 0.52315 0.28251 0.51929 0.28116 0.52145 0.26605 0.51431 0.27205 0.51316 0.25146 0.51297 0.26448 0.51956 0.27820 0.51958 0.27812 0.51567 0.27326 0.51569 0.27195 0.51620 0.26444 2.2453 0.2305 -0.2206 2.2678 -75.0655 -61.1847 -62.7039 -0.5345 0.9294 -0.0161 -8.7475 5.1333 3.6141 -0.5345 0.9294 -0.0161 11.8201 6.6435 0.9482 -13.8022 -2.5726 -0.3554 -7.8813 1.8947 1.1490 1.7344 -2611.5157 -537.9614 -145.3256 -23.9857 15.0330 -25.5460 1.1876 -2.6051 0.0882 -477.9716 -428.1056 -116.8531 -0.6168 -4.0407 -6.5766 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,3,2,1/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s5;s3;s7;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419004 0.000000 1.489774 1.550275 0.000000 2.434027 1.553617 2.409052 0.000000 3.797134 1.542106 2.588081 2.605364 0.000000 1.487521 2.433739 2.417843 1.545863 3.833495 0.000000 4.982128 2.588670 3.976502 3.200702 1.545858 4.650395 0.000000 2.443798 2.612724 1.529447 3.798162 3.375146 3.662892 4.740152 0.000000 6.326890 3.965380 5.165708 4.627705 2.578462 6.097073 1.545615 5.783701 0.000000 7.552749 5.164116 6.512564 5.612489 3.958211 7.122052 2.575738 7.150608 1.543960 0.000000 2.807101 1.110547 2.168922 2.182801 2.179348 2.807289 2.818548 2.713825 4.248632 5.278116 0.000000 2.121967 2.181105 1.114650 2.807296 2.703365 2.959621 4.192422 2.178005 5.170698 6.605011 3.074414 0.000000 3.348633 2.228171 3.387420 1.103325 3.061170 2.212233 3.118065 4.642534 4.580168 5.287643 2.464291 3.874591 0.000000 2.973037 2.185757 2.823864 1.107285 2.721251 2.199046 3.334218 4.324062 4.539391 5.563717 3.082180 2.778445 1.789314 0.000000 4.209958 2.177671 2.806577 3.544667 1.110070 4.565917 2.173280 3.074935 2.781768 4.225257 2.536585 2.930467 4.047372 3.737646 0.000000 3.992432 2.173931 2.823781 2.827469 1.110778 4.034247 2.181103 3.800367 2.820816 4.256456 3.092653 2.488864 3.437524 2.498469 1.777957 0.000000 2.116889 3.357470 3.183264 2.224048 4.603521 1.105851 5.410091 4.485284 6.786037 7.794291 3.875136 3.425484 2.822363 2.418607 5.399574 4.579450 0.000000 2.108752 2.981391 3.127536 2.211258 4.460856 1.107743 5.082902 4.091217 6.603855 7.493982 2.945293 3.885583 2.428303 3.082244 5.142323 4.862245 1.800324 0.000000 5.172921 2.808759 4.251753 3.534091 2.181562 4.842440 1.110390 4.797343 2.179596 2.802116 2.581913 4.716584 3.271730 3.966655 2.540720 3.097203 5.731293 5.046439 0.000000 5.039735 2.841423 4.292014 2.866947 2.184325 4.397696 1.109153 5.314062 2.177429 2.800226 3.170256 4.474340 2.542443 2.869422 3.092803 2.527819 5.017214 4.819637 1.776448 0.000000 3.417149 2.922975 2.180747 4.326638 3.160962 4.513051 4.508124 1.105956 5.304286 6.713547 3.051734 2.519118 5.126210 4.737873 2.526066 3.582204 5.344261 4.999757 4.597957 5.262972 0.000000 2.674009 3.552871 2.176797 4.530151 4.337318 4.105747 5.769346 1.103824 6.771616 8.180848 3.738782 2.524060 5.456525 4.961102 4.038531 4.587017 4.750562 4.558869 5.886348 6.297777 1.789603 0.000000 2.713204 2.852426 2.177027 4.005229 3.797119 3.769402 4.935842 1.104605 6.085134 7.319055 2.509409 3.099408 4.661932 4.757151 3.515525 4.454502 4.714517 3.892704 4.745501 5.506330 1.798327 1.788392 0.000000 6.560231 4.235173 5.259154 5.198648 2.801736 6.560995 2.177965 5.591486 1.109279 2.182138 4.419540 5.279464 5.274812 5.203076 2.545280 3.147118 7.330175 7.057395 2.532890 3.091362 4.933795 6.562053 5.887144 0.000000 6.455225 4.256622 5.291454 4.770202 2.804468 6.239542 2.178233 6.039996 1.109281 2.182022 4.786318 5.064440 4.856071 4.424516 3.096861 2.590389 6.786281 6.896273 3.093522 2.531047 5.558281 6.932890 6.514984 1.774517 0.000000 7.629277 5.333662 6.746027 5.469086 4.282559 6.999577 2.841951 7.577375 2.198320 1.106513 5.512876 6.820909 5.011244 5.335540 4.793317 4.474625 7.565673 7.358778 3.163399 2.613519 7.272746 8.595312 7.750598 3.108667 2.549303 0.000000 7.721147 5.318664 6.722299 5.851495 4.282092 7.292114 2.843770 7.224142 2.198157 1.106476 5.198288 6.984252 5.423705 6.003044 4.455391 4.821148 8.062763 7.514127 2.617094 3.164957 6.805293 8.298523 7.229381 2.547461 3.108408 1.785704 0.000000 8.482273 6.101112 7.362914 6.604432 4.776761 8.120215 3.539174 7.935894 2.204275 1.105507 6.262841 7.359491 6.340253 6.469053 4.907848 4.947314 8.765231 8.544293 3.819041 3.815942 7.392198 8.936132 8.164445 2.531084 2.529192 1.787006 1.787065 0.000000 2.6619504 0.5449877 0.4734421 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 4656 NPrTT= 22842 LenC2= 4412 LenP2D= 15185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.91D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.095578284274 -428.188118224885 -0.092539940611 -428.373818535407 -0.185700310523 -428.373853693527 -0.000035158120 -428.377033951717 -0.003180258190 -428.377073322577 -0.000039370860 -428.377077151534 -0.000003828957 -428.377237383835 -0.000160232301 -428.377237502764 -0.000000118929 -428.377237511697 -0.000000008933 -428.377237528784 -0.000000017086 -428.377237528936 -0.000000000152 -428.377237528976 -0.000000000040 -428.377237528982 -0.000000000007 -428.377237529 14 4.268439570155e+02 -2.129607510920e+03 7.077662486682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760192. IVT= 75998 IEndB= 75998 NGot= 4160749568 MDV= 4117274985 LenX= 4117274985 LenY= 4117256048 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.83349460e-01 9.07008173e-02 -8.67959391e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 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 1 1 -0.029202985 -0.004382876 0.002289390 0.007468011 -0.004528344 0.004933961 0.004445774 -0.021665254 -0.004462986 0.003038460 0.014906452 0.001159949 0.000821593 0.002293760 -0.004281965 -0.004639771 0.022122866 -0.005715284 0.002692732 -0.008370354 0.006803394 -0.006989450 -0.002290288 0.000083196 0.000380888 0.002792981 -0.004224200 0.006376187 -0.001269036 0.001121551 -0.001726207 -0.002911739 -0.006609285 0.006925720 -0.003081985 0.009928207 0.003603306 0.003432465 -0.002872832 0.004050076 -0.000084557 0.006067242 0.001904024 -0.007832766 -0.001643091 -0.001040594 0.000701721 0.007877393 -0.004683539 0.005508134 0.004174513 -0.001233250 0.005440068 -0.008941673 0.000471880 0.000510445 -0.008131756 -0.001589573 0.007230646 0.001324192 0.005230157 -0.005211670 0.001625987 -0.004452520 -0.003369870 0.003443912 0.000756266 0.002148450 -0.006440774 -0.000308989 -0.008115637 -0.000793230 -0.001889957 -0.001107153 0.007799006 0.000290425 0.007315465 0.001294032 0.001223998 0.000704724 -0.007254206 0.008077340 -0.000886650 0.001445359 0.029202985 0.006658679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.386723678215 -428.386741515841 -0.000017837627 -428.386741621898 -0.000000106056 -428.386741657777 -0.000000035879 -428.386741664733 -0.000000006956 -428.386741665584 -0.000000000851 -428.386741665632 -0.000000000048 -428.386741665630 0.000000000002 -428.386741666 8 4.260620321798e+02 -2.105239152921e+03 6.961176016727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760192. IVT= 75998 IEndB= 75998 NGot= 4160749568 MDV= 4117274985 LenX= 4117274985 LenY= 4117256048 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= 9316 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 O O O O O O O O O O O O O O O O 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 -18.741239 -9.936916 -9.930771 -9.901177 -9.895467 -9.893214 -9.890582 -9.889772 -9.881291 -9.878505 -0.913813 -0.736558 -0.701678 -0.685172 -0.646255 -0.600705 -0.561519 -0.525881 -0.508436 -0.501395 -0.435308 -0.415671 -0.413181 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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 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 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85933 0.94863 0.91234 1.11034 0.93978 1.34555 0.37472 0.18586 0.46119 1.17435 0.81407 0.72611 0.56378 0.86973 0.84387 0.90232 0.02928 0.00042 0.14983 1.17450 0.81403 0.74550 0.54629 0.77306 0.82427 0.92907 0.04736 0.01128 0.15061 1.17429 0.81421 0.72549 0.63512 0.86579 0.87974 0.91973 0.11110 0.14724 0.24680 1.17430 0.81418 0.72357 0.63583 0.85888 0.89951 0.89723 0.06006 0.19967 0.18145 1.17444 0.81418 0.74468 0.61278 0.86519 0.75171 0.95637 0.10562 0.07846 0.20025 1.17431 0.81423 0.72454 0.61333 0.85806 0.89592 0.89807 0.03153 0.16820 0.16997 1.17424 0.81431 0.72869 0.67760 0.92186 0.88121 0.91251 0.22499 0.16083 0.21830 1.17431 0.81428 0.72406 0.61020 0.85296 0.89594 0.90096 0.04553 0.16346 0.17494 1.17426 0.81436 0.72481 0.68523 0.88490 0.90548 0.90893 0.16988 0.21115 0.21773 0.51553 0.26229 0.51741 0.29742 0.51393 0.25088 0.51388 0.26912 0.51376 0.28469 0.51267 0.29323 0.51682 0.27518 0.51676 0.28552 0.51338 0.29734 0.51528 0.28226 0.50927 0.28409 0.50888 0.25614 0.50912 0.27001 0.51403 0.29088 0.51409 0.28956 0.51086 0.27925 0.51089 0.27870 0.51128 0.27180 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 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 H H -0.270163 -0.073743 -0.015968 -0.519519 -0.444684 -0.303676 -0.348155 -0.714538 -0.356630 -0.696725 0.222179 0.185167 0.235190 0.216999 0.201548 0.194101 0.207995 0.197725 0.189286 0.202459 0.206643 0.234987 0.220868 0.195085 0.196343 0.209892 0.210416 0.216920 0.00000 9.01785667e-01 1.41740923e-01 -1.63115115e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2921 0.3603 -0.0415 2.3206 -75.1400 -60.7492 -63.0144 -1.0261 0.3437 -0.0380 -8.8388 5.5520 3.2868 -1.0261 0.3437 -0.0380 18.4882 6.2357 2.1507 -15.0285 0.4653 1.7653 -7.7346 2.2621 1.2545 1.4385 -2737.8099 -557.9055 -149.9223 -10.3807 5.9151 -6.5639 -5.7766 -5.6553 -2.9170 -495.3284 -452.1483 -120.8185 -1.5954 -4.0327 -2.3032 0 -428.3867417 3.691E-9 1.096E-5 -6.5714075,4.1277561,2.4436514,-0.7628787,0.2555038,-0.0282755 C01 [X(C9H18O1)] 0.9017857 0.1417409 -0.0163115 @ 0.000013835 -0.000007149 -0.000001876 -0.000063436 -0.000007438 -0.000012722 0.000022930 0.000035701 0.000002843 0.000007014 0.000000994 0.000009444 0.000021041 -0.000011128 0.000020186 0.000002506 -0.000016740 -0.000007761 -0.000007340 0.000011356 -0.000009412 -0.000000156 -0.000019659 0.000007562 -0.000002406 -0.000009418 0.000012358 0.000000710 0.000004402 -0.000005229 0.000015619 -0.000003160 0.000003656 -0.000012121 0.000001599 -0.000001506 0.000001605 0.000004003 -0.000011218 0.000000440 0.000008300 -0.000011823 -0.000003194 0.000000899 0.000000969 -0.000000635 0.000005180 -0.000002297 -0.000000712 0.000009655 -0.000005810 0.000000163 0.000003358 -0.000004492 0.000000943 -0.000008816 0.000003008 0.000002489 -0.000000800 -0.000002592 0.000002413 0.000003378 0.000002995 -0.000000376 -0.000008100 0.000003167 -0.000006709 0.000000656 0.000001965 0.000002624 0.000001751 0.000003483 -0.000000519 0.000006493 0.000000231 0.000000807 -0.000000048 -0.000000504 0.000000727 -0.000004261 0.000001879 0.000001739 -0.000001010 0.000003498 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,3,2,1/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s5;s3;s7;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000037514 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,9,7,5,4,6,3,2,1/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s5;s3;s7;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11912.inp" -scrdir="/scratch/" chk=000037514-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037514 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 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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| 0.000091 0.000018 0.011960 0.003793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.463462e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.6727831515 136 312 136 40 40 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,3,2,1/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s5;s3;s7;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419005 0.000000 1.489773 1.550275 0.000000 2.434026 1.553618 2.409052 0.000000 3.797133 1.542105 2.588081 2.605365 0.000000 1.487520 2.433740 2.417842 1.545863 3.833495 0.000000 4.982128 2.588670 3.976502 3.200702 1.545859 4.650395 0.000000 2.443798 2.612724 1.529447 3.798162 3.375146 3.662892 4.740153 0.000000 6.326890 3.965380 5.165708 4.627705 2.578463 6.097074 1.545615 5.783702 0.000000 7.552748 5.164116 6.512564 5.612489 3.958211 7.122052 2.575737 7.150608 1.543959 0.000000 2.807102 1.110547 2.168922 2.182801 2.179348 2.807290 2.818548 2.713826 4.248632 5.278116 0.000000 2.121968 2.181105 1.114651 2.807296 2.703364 2.959621 4.192422 2.178005 5.170698 6.605011 3.074415 0.000000 3.348633 2.228172 3.387420 1.103325 3.061171 2.212233 3.118065 4.642534 4.580168 5.287643 2.464291 3.874591 0.000000 2.973037 2.185758 2.823864 1.107285 2.721251 2.199046 3.334219 4.324063 4.539392 5.563717 3.082180 2.778445 1.789314 0.000000 4.209957 2.177671 2.806577 3.544666 1.110069 4.565917 2.173280 3.074936 2.781769 4.225257 2.536585 2.930467 4.047372 3.737646 0.000000 3.992433 2.173931 2.823781 2.827469 1.110778 4.034248 2.181103 3.800368 2.820817 4.256455 3.092653 2.488864 3.437524 2.498469 1.777956 0.000000 2.116889 3.357471 3.183264 2.224047 4.603521 1.105851 5.410091 4.485284 6.786037 7.794290 3.875136 3.425484 2.822363 2.418606 5.399573 4.579450 0.000000 2.108752 2.981391 3.127536 2.211258 4.460856 1.107743 5.082902 4.091216 6.603855 7.493981 2.945293 3.885584 2.428303 3.082244 5.142323 4.862246 1.800325 0.000000 5.172921 2.808758 4.251752 3.534090 2.181562 4.842439 1.110390 4.797343 2.179596 2.802116 2.581912 4.716583 3.271730 3.966655 2.540720 3.097202 5.731292 5.046438 0.000000 5.039735 2.841423 4.292014 2.866948 2.184325 4.397697 1.109153 5.314062 2.177429 2.800225 3.170255 4.474339 2.542443 2.869423 3.092803 2.527819 5.017214 4.819637 1.776447 0.000000 3.417149 2.922975 2.180747 4.326638 3.160962 4.513051 4.508125 1.105957 5.304286 6.713547 3.051735 2.519118 5.126211 4.737874 2.526066 3.582204 5.344261 4.999757 4.597957 5.262972 0.000000 2.674010 3.552871 2.176797 4.530151 4.337317 4.105747 5.769346 1.103824 6.771616 8.180848 3.738782 2.524060 5.456525 4.961102 4.038531 4.587018 4.750562 4.558868 5.886348 6.297777 1.789602 0.000000 2.713204 2.852426 2.177027 4.005230 3.797119 3.769401 4.935843 1.104605 6.085135 7.319055 2.509409 3.099409 4.661932 4.757152 3.515525 4.454503 4.714517 3.892704 4.745501 5.506330 1.798327 1.788392 0.000000 6.560231 4.235173 5.259154 5.198648 2.801736 6.560995 2.177965 5.591486 1.109279 2.182138 4.419540 5.279464 5.274812 5.203077 2.545280 3.147118 7.330175 7.057395 2.532891 3.091362 4.933795 6.562052 5.887144 0.000000 6.455225 4.256622 5.291454 4.770203 2.804468 6.239543 2.178233 6.039997 1.109282 2.182021 4.786319 5.064440 4.856071 4.424516 3.096861 2.590389 6.786281 6.896273 3.093522 2.531047 5.558281 6.932890 6.514984 1.774517 0.000000 7.629277 5.333662 6.746027 5.469087 4.282559 6.999578 2.841951 7.577375 2.198319 1.106513 5.512876 6.820909 5.011245 5.335541 4.793317 4.474625 7.565673 7.358778 3.163399 2.613520 7.272746 8.595312 7.750598 3.108667 2.549303 0.000000 7.721147 5.318663 6.722299 5.851495 4.282093 7.292114 2.843769 7.224142 2.198157 1.106476 5.198287 6.984251 5.423706 6.003045 4.455391 4.821148 8.062763 7.514127 2.617095 3.164957 6.805293 8.298522 7.229381 2.547462 3.108408 1.785704 0.000000 8.482273 6.101112 7.362913 6.604432 4.776761 8.120215 3.539173 7.935894 2.204275 1.105506 6.262841 7.359490 6.340253 6.469053 4.907848 4.947313 8.765231 8.544292 3.819041 3.815942 7.392198 8.936131 8.164445 2.531085 2.529192 1.787005 1.787064 0.000000 C9H18O 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,3,2,1/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s5;s3;s7;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6619507 0.5449877 0.4734421 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= 4656 NPrTT= 22842 LenC2= 4412 LenP2D= 15185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.91D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.128672665521 -428.211702127916 -0.083029462395 -428.381771208520 -0.170069080604 -428.382069146194 -0.000297937674 -428.386631629640 -0.004562483446 -428.386676371273 -0.000044741633 -428.386680312086 -0.000003940813 -428.386747227051 -0.000066914965 -428.386747370663 -0.000000143612 -428.386747384098 -0.000000013435 -428.386747408280 -0.000000024183 -428.386747409640 -0.000000001360 -428.386747409662 -0.000000000022 -428.386747409671 -0.000000000009 -428.386747410 14 4.260619913816e+02 -2.105239081745e+03 6.961175598017e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 402653184 MDV= 359178641 LenX= 359178641 LenY= 359159704 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= 9316 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692308. 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= 9316 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= 4.41D-15 1.15D-09 XBig12= 8.27D+01 2.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 1.25D+01 5.88D-01. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 1.89D-02 1.61D-02. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 2.60D-06 1.45D-04. 31 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 7.29D-11 7.48D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 2.97D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 370 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.794 1.140 99.115 -0.546 -1.165 82.271 150.577 2.823 154.258 -1.189 -1.836 141.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.800S Sat May 6 23:37:27 2017 -18.74124 -9.93692 -9.93077 -9.90118 -9.89547 -9.89322 -9.89058 -9.88977 -9.88129 -9.87851 -0.91382 -0.73656 -0.70168 -0.68517 -0.64626 -0.60071 -0.56152 -0.52588 -0.50844 -0.50139 -0.43531 -0.41567 -0.41318 -0.38909 -0.38202 -0.37399 -0.36576 -0.34906 -0.33719 -0.32528 -0.31912 -0.30905 -0.30720 -0.29383 -0.28150 -0.27943 -0.27773 -0.27347 -0.24696 -0.18449 0.06891 0.08092 0.08243 0.08857 0.10444 0.10848 0.11623 0.12249 0.12776 0.13874 0.14138 0.15296 0.15722 0.16187 0.17624 0.17743 0.18220 0.18520 0.18810 0.20475 0.20857 0.21590 0.21987 0.22439 0.23447 0.24009 0.25561 0.25960 0.27037 0.27520 0.27980 0.28756 0.30677 0.31754 0.32352 0.32704 0.34051 0.35099 0.36357 0.37979 0.39295 0.40793 0.41574 0.42537 0.43686 0.46515 0.47588 0.48162 0.49384 0.50636 0.53530 0.55000 0.56248 0.60028 0.69026 0.75120 0.84454 0.86280 0.87182 0.92477 0.93763 0.94323 0.95049 0.97602 0.99729 1.00606 1.02712 1.03817 1.06105 1.07726 1.08297 1.08573 1.10385 1.11121 1.11722 1.16263 1.17561 1.19349 1.20141 1.22828 1.23107 1.29334 1.33968 1.41690 1.51515 1.77273 22.44992 22.53617 22.55837 22.59745 22.63088 22.64963 22.66496 22.68153 22.69605 41.56285 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 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 H H -0.270147 -0.073702 -0.015949 -0.519506 -0.444737 -0.303745 -0.348162 -0.714566 -0.356641 -0.696738 0.222177 0.185150 0.235192 0.216997 0.201554 0.194113 0.208009 0.197740 0.189296 0.202467 0.206648 0.234993 0.220881 0.195090 0.196349 0.209897 0.210420 0.216922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.270147 0.148474 0.169202 -0.067317 -0.049070 0.102004 0.043600 -0.052044 0.034798 -0.059499 0.00000 9.00967102e-01 -1.45756717e-01 2.38699541e-02 1.13794178e+02 1.14004560e+00 9.91146644e+01 -5.45771679e-01 -1.16462419e+00 8.22709554e+01 -11.0373 0.0006 0.0008 0.0009 8.2281 9.6053 50.1193 55.8194 76.0428 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 49.7852 55.7208 75.6641 92.0095 126.9825 151.5025 202.9944 221.3924 235.7380 262.7865 314.8763 380.2956 437.4863 500.6685 573.6645 644.1422 729.8844 775.1133 787.4984 835.0936 843.7597 891.4613 902.4824 928.5761 978.5388 999.0569 1008.9675 1022.2449 1054.2829 1072.1601 1080.1128 1108.5641 1121.3341 1138.2049 1152.7889 1177.3068 1201.5986 1213.0655 1242.0668 1269.2559 1272.4433 1290.1432 1292.4773 1302.3324 1319.9748 1336.7577 1344.2973 1354.7685 1361.7363 1385.6454 1389.4415 1457.7259 1461.7503 1466.4018 1470.2892 1476.2649 1477.7175 1478.2588 1487.4076 1492.8958 2916.8165 2950.1900 2956.7732 2966.2964 2969.4345 2971.9415 2979.4825 2984.5851 2992.6259 2994.6512 3009.4382 3034.5521 3037.3169 3068.2836 3071.7961 3075.3666 3080.8338 3093.0782 3.3212 2.4787 1.7208 3.0992 2.2703 1.9464 1.1841 2.0088 1.1727 3.1279 2.5353 2.7737 2.7492 2.5066 3.3449 3.6275 1.0847 1.3027 2.7453 2.0882 1.4551 1.9689 1.8165 1.6535 1.3893 2.0752 3.0308 1.9456 2.0691 2.2469 2.3497 2.1338 2.0213 1.5080 2.2481 1.6979 1.3912 1.4746 1.2679 1.3204 1.2704 1.1639 1.1091 1.1769 1.2917 1.4240 1.3976 1.6184 1.6328 1.2576 1.2169 1.0575 1.0692 1.0756 1.0847 1.0478 1.0696 1.0425 1.0840 1.0920 1.0830 1.0598 1.0598 1.0720 1.0699 1.0363 1.0582 1.0366 1.0946 1.0702 1.1010 1.1042 1.1031 1.1008 1.0993 1.1022 1.0987 1.1000 0.0049 0.0045 0.0058 0.0155 0.0216 0.0263 0.0287 0.0580 0.0384 0.1273 0.1481 0.2363 0.3100 0.3702 0.6486 0.8868 0.3405 0.4611 1.0031 0.8580 0.6103 0.9219 0.8717 0.8400 0.7838 1.2204 1.8179 1.1979 1.3550 1.5218 1.6151 1.5450 1.4975 1.1510 1.7602 1.3866 1.1835 1.2785 1.1524 1.2533 1.2119 1.1414 1.0916 1.1761 1.3260 1.4992 1.4880 1.7501 1.7839 1.4227 1.3841 1.3240 1.3460 1.3627 1.3816 1.3454 1.3762 1.3423 1.4130 1.4340 5.4290 5.4345 5.4587 5.5576 5.5583 5.3929 5.5349 5.4406 5.7760 5.6545 5.8750 5.9910 5.9958 6.1058 6.1114 6.1420 6.1441 6.2005 5.3574 2.2221 0.0191 0.5748 0.0476 0.0770 0.1135 0.4837 0.0374 0.4305 0.7348 3.8422 2.2115 1.2142 2.7119 3.9722 9.2761 0.2801 6.7534 7.8402 0.4532 15.1396 9.4717 10.0435 17.5193 16.9502 7.0284 5.3217 8.2435 33.7437 7.4031 4.3063 12.2887 1.1226 4.7798 1.9106 6.4043 0.5490 1.9454 7.6844 3.8118 1.4827 3.0245 2.9215 1.3563 2.3156 0.2993 0.8468 6.4003 26.3204 10.8251 4.3988 3.7890 1.2301 8.9034 9.0942 2.5425 13.1012 17.2563 0.2251 47.3790 9.3319 6.4493 15.0912 93.9772 39.5994 97.3278 17.6411 3.1040 21.3716 6.0569 49.7206 72.1065 90.2609 50.3121 44.5603 37.9244 36.4886 8 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 1 1 -0.01 0.06 0.26 0.00 -0.06 -0.04 0.00 -0.03 0.03 -0.05 -0.05 -0.08 -0.01 -0.08 -0.07 -0.07 -0.02 -0.13 0.00 -0.03 -0.03 0.13 0.04 -0.05 0.00 0.00 -0.02 0.01 0.14 0.12 0.03 -0.09 -0.04 -0.11 -0.13 0.00 -0.09 -0.08 -0.08 -0.02 -0.04 -0.08 -0.02 -0.07 -0.11 0.00 -0.12 -0.06 -0.08 0.19 -0.33 -0.13 -0.28 -0.23 -0.02 0.01 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