Gaussian 09 GINC-KIMIK2119 CBGUSER 000010545 EM64L-G09RevD.01 17-Apr-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 152.1058 0 1 AuxInfo=1/0/N:11,12,10,9,6,8,4,7,5,3,2,1/E:(1,2)/CRV:4.3,6.3/rA:28OOCCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s3;s3;s5s8;s5;s7;s7;s4;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16717.inp" -scrdir="/scratch/" chk=000010545.chk nprocshared=8 mem=21GB #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 000010545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 2 3 5 4 7 8 6 13 14 6 9 10 15 16 11 12 17 9 18 19 20 21 22 23 24 25 26 27 28 1.4954 1.4456 1.4454 1.5402 1.5231 1.5074 1.5389 1.097 1.0949 1.5402 1.5073 1.5232 1.0969 1.0971 1.5283 1.5285 1.0982 1.3377 1.0811 1.0816 1.096 1.0964 1.0952 1.0936 1.0968 1.0934 1.0944 1.0962 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 1 1 1 1 4 4 7 3 3 3 6 6 13 2 2 2 6 6 9 4 4 4 5 5 15 3 3 3 11 11 12 3 3 9 5 5 8 5 5 5 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 5 4 7 8 7 8 8 6 13 14 13 14 14 6 9 10 9 10 10 5 15 16 15 16 16 11 12 17 12 17 17 9 18 18 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.6854 110.698 106.7975 108.1098 107.5328 111.7343 110.0984 112.3036 108.5069 110.5893 112.7828 108.8691 108.4065 107.6013 106.8101 107.5412 108.1031 110.0872 111.7338 112.3024 108.5137 110.1861 108.8208 111.3321 110.4922 107.4681 110.7195 110.7197 109.2359 110.4419 108.7016 106.9178 113.0351 125.3685 121.5953 113.0176 123.7267 123.2531 110.7781 110.986 111.7468 106.3473 108.4213 108.3642 113.4807 109.6252 112.179 106.5995 108.4908 106.0572 112.8242 109.923 111.8736 106.8649 108.2483 106.8085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 2 2 2 1 1 1 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 7 7 3 3 3 13 13 13 14 14 14 2 2 2 9 9 9 10 10 10 2 2 6 6 10 10 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 3 3 18 18 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 2 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 5 4 7 8 6 9 10 6 13 14 6 13 14 6 13 14 11 12 17 11 12 17 11 12 17 9 18 9 18 9 18 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 8 19 8 19 8 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 19 5 19 0.0062 -62.0676 177.5551 56.084 62.0498 -56.0996 -177.5702 60.6531 -58.6914 -179.2315 178.6796 59.3351 -61.2049 -55.805 -175.1495 64.3104 -179.8942 -57.0532 60.4314 62.8674 -174.2916 -56.807 -61.4218 61.4191 178.9038 -57.5292 122.8565 58.4679 -121.1464 -176.3412 4.0445 -0.0207 122.1095 -120.2971 120.3975 -117.4723 0.1211 -122.8247 -0.6945 116.8989 -60.6207 177.9502 58.6112 55.8486 -65.5805 175.0805 -178.6465 59.9244 -59.4146 57.5179 -123.0482 -58.4929 120.9409 176.3264 -4.2398 -58.3699 59.5325 -179.3828 58.8794 176.7818 -62.1335 -176.8476 -58.9452 62.1395 59.1736 178.2243 -64.2283 -63.8285 55.2222 172.7697 179.1683 -61.781 55.7664 -64.7998 176.0343 57.5476 58.2022 -60.9638 -179.4504 176.3038 57.1379 -61.3488 0.0117 -179.4252 179.6425 0.2056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5280 LenP2D= 18569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.16D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00389 0.00395 0.00454 0.00479 0.01215 0.01510 0.01742 0.01964 0.02077 0.03197 0.03567 0.03621 0.04244 0.04911 0.04938 0.05122 0.05337 0.05394 0.05528 0.05632 0.05667 0.05675 0.05743 0.06704 0.07435 0.07727 0.07781 0.08657 0.09927 0.10610 0.11187 0.12380 0.12874 0.15245 0.15876 0.15933 0.15997 0.16000 0.16000 0.16001 0.16011 0.16076 0.16093 0.16432 0.17104 0.18121 0.19061 0.19614 0.21323 0.24751 0.26954 0.27180 0.28821 0.28949 0.29727 0.29937 0.30282 0.32376 0.33385 0.33912 0.34015 0.34031 0.34059 0.34096 0.34110 0.34134 0.34265 0.34269 0.34336 0.34359 0.34511 0.34607 0.35341 0.35691 0.35854 0.36630 0.53549 RFO step: Lambda=-4.39173893D-07. 1 2 3 0.00193215 0.00000300 0.00000000 0.00000272 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.92708 2.89556 2.88614 2.93867 2.93393 2.86026 2.94940 2.08788 2.08620 2.93406 2.86224 2.88982 2.08861 2.08721 2.92770 2.92547 2.09635 2.56950 2.06815 2.06932 2.08485 2.08543 2.08841 2.09073 2.08830 2.08641 2.09064 2.08923 2.08291 1.92756 1.91222 1.83986 1.79160 1.87723 1.99629 1.91167 2.02926 1.90889 1.88690 1.91373 1.93219 1.93570 1.88565 1.85237 1.86378 1.79862 1.92472 1.99468 2.01282 1.91191 1.94513 1.93086 1.90985 1.88108 1.88367 1.94140 1.95989 1.85244 1.93378 1.88885 1.88335 1.99110 2.12495 2.16551 1.99206 2.11507 2.17323 1.93424 1.93325 1.91505 1.89153 1.89358 1.89523 1.94331 1.91241 1.96282 1.87606 1.88730 1.87879 1.94601 1.91978 1.93813 1.87522 1.88538 1.89745 0.05707 -1.11330 3.07465 0.92535 1.04553 -1.00790 -3.13565 1.04269 -1.06251 -3.11440 2.99723 0.89202 -1.15986 -0.97242 -3.07762 1.15367 3.03911 -1.06555 0.98842 1.05588 -3.04877 -0.99480 -1.20028 0.97824 3.03221 -1.00706 2.07556 0.98408 -2.21648 -3.00286 0.07976 0.04358 2.15965 -2.02769 2.12094 -2.04617 0.04968 -2.06923 0.04684 2.14268 -1.10290 3.04305 0.99895 0.90950 -1.22774 3.01135 -3.07266 1.07328 -0.97081 1.01410 -2.05031 -0.99110 2.22767 3.00052 -0.06390 -1.03968 1.06045 -3.13049 0.96186 3.06199 -1.12895 -3.06353 -0.96340 1.12884 1.04318 3.11624 -1.07815 -1.14994 0.92311 3.01191 3.07164 -1.13849 0.95030 -1.17517 3.02955 0.92836 1.00755 -1.07091 3.11108 3.07250 0.99404 -1.10716 0.01552 3.07698 -3.06553 -0.00407 -0.00002 -0.00013 -0.00012 0.00012 0.00001 0.00009 0.00000 0.00003 0.00000 0.00006 0.00010 -0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00004 0.00000 0.00004 0.00003 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00006 0.00003 0.00006 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00004 0.00002 0.00003 0.00003 0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00006 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00008 0.00005 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00108 -0.00022 -0.00029 0.00002 -0.00005 0.00023 0.00038 0.00012 -0.00001 -0.00003 0.00027 -0.00013 0.00000 0.00013 -0.00009 -0.00001 0.00003 0.00021 0.00005 0.00005 0.00012 0.00010 -0.00004 -0.00003 0.00013 0.00007 0.00003 0.00018 0.00008 0.00035 0.00011 -0.00008 0.00027 0.00005 0.00013 -0.00018 -0.00015 -0.00008 0.00035 0.00007 -0.00018 -0.00013 -0.00002 -0.00004 -0.00011 0.00035 0.00005 -0.00014 -0.00010 -0.00005 -0.00005 -0.00012 0.00022 0.00003 -0.00002 0.00019 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2.08795 2.08622 2.93428 2.86259 2.88970 2.08856 2.08729 2.92778 2.92550 2.09647 2.56966 2.06824 2.06941 2.08489 2.08550 2.08844 2.09081 2.08835 2.08647 2.09071 2.08924 2.08301 1.92792 1.91226 1.84000 1.79109 1.87780 1.99683 1.91089 2.02936 1.90849 1.88750 1.91361 1.93207 1.93561 1.88582 1.85257 1.86327 1.79894 1.92488 1.99464 2.01268 1.91200 1.94504 1.93065 1.91007 1.88082 1.88392 1.94167 1.95962 1.85232 1.93390 1.88886 1.88334 1.99098 2.12519 2.16540 1.99198 2.11522 2.17311 1.93448 1.93327 1.91471 1.89150 1.89370 1.89522 1.94333 1.91235 1.96281 1.87614 1.88727 1.87880 1.94589 1.91981 1.93791 1.87532 1.88558 1.89745 0.06090 -1.11553 3.07198 0.92257 1.04301 -1.01045 -3.13796 1.04004 -1.06514 -3.11750 2.99432 0.88914 -1.16322 -0.97543 -3.08061 1.15021 3.03856 -1.06593 0.98780 1.05523 -3.04927 -0.99553 -1.20043 0.97826 3.03199 -1.00694 2.07596 0.98428 -2.21601 -3.00255 0.08035 0.04721 2.16355 -2.02368 2.12498 -2.04187 0.05409 -2.06514 0.05121 2.14717 -1.10475 3.04111 0.99675 0.90724 -1.23008 3.00875 -3.07501 1.07086 -0.97350 1.01353 -2.05012 -0.99172 2.22782 2.99993 -0.06372 -1.04249 1.05778 -3.13339 0.95947 3.05974 -1.13143 -3.06587 -0.96560 1.12642 1.04224 3.11536 -1.07906 -1.15082 0.92230 3.01106 3.07070 -1.13936 0.94940 -1.17773 3.02692 0.92583 1.00524 -1.07330 3.10879 3.07025 0.99171 -1.10938 0.01686 3.07753 -3.06448 -0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000030 0.008469 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.098802e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 2 3 5 4 7 8 6 13 14 6 9 10 15 16 11 12 17 9 18 19 20 21 22 23 24 25 26 27 28 1.5489 1.5323 1.5273 1.5551 1.5526 1.5136 1.5608 1.1049 1.104 1.5526 1.5146 1.5292 1.1052 1.1045 1.5493 1.5481 1.1093 1.3597 1.0944 1.095 1.1033 1.1036 1.1051 1.1064 1.1051 1.1041 1.1063 1.1056 1.1022 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 1 1 1 1 4 4 7 3 3 3 6 6 13 2 2 2 6 6 9 4 4 4 5 5 15 3 3 3 11 11 12 3 3 9 5 5 8 5 5 5 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 5 4 7 8 7 8 8 6 13 14 13 14 14 6 9 10 9 10 10 5 15 16 15 16 16 11 12 17 12 17 17 9 18 18 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.4413 109.5621 105.4163 102.6511 107.5574 114.3789 109.5304 116.2681 109.3713 108.1115 109.6487 110.7063 110.9076 108.0399 106.1329 106.7866 103.0532 110.2784 114.2866 115.3263 109.5444 111.448 110.6299 109.4265 107.7779 107.9265 111.234 112.2935 106.1369 110.7973 108.2234 107.9082 114.0816 121.7506 124.0745 114.1367 121.1846 124.517 110.8239 110.7669 109.7245 108.3766 108.4941 108.589 111.3437 109.573 112.4612 107.4905 108.1344 107.6469 111.4981 109.9953 111.0466 107.4419 108.0243 108.7156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 2 2 2 1 1 1 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 7 7 3 3 3 13 13 13 14 14 14 2 2 2 9 9 9 10 10 10 2 2 6 6 10 10 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 3 3 18 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 2 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 5 4 7 8 6 9 10 6 13 14 6 13 14 6 13 14 11 12 17 11 12 17 11 12 17 9 18 9 18 9 18 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 8 19 8 19 8 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 19 5 3.2702 -63.7876 176.1643 53.0187 59.9042 -57.7481 -179.6593 59.7416 -60.8776 -178.4421 171.7284 51.1092 -66.4553 -55.7157 -176.3349 66.1006 174.1283 -61.0513 56.6325 60.4977 -174.6819 -56.9981 -68.7712 56.0492 173.733 -57.7002 118.921 56.3837 -126.9952 -172.0512 4.57 2.4969 123.7389 -116.1779 121.521 -117.237 2.8462 -118.5584 2.6835 122.7668 -63.1916 174.3537 57.2356 52.1103 -70.3444 172.5375 -176.0507 61.4946 -55.6235 58.1037 -117.4743 -56.7859 127.6361 171.917 -3.661 -59.5693 60.7593 -179.3641 55.1106 175.4392 -64.6842 -175.5275 -55.199 64.6777 59.77 178.5471 -61.7735 -65.8867 52.8904 172.5698 175.9919 -65.2309 54.4484 -67.3323 173.5807 53.1909 57.7282 -61.3587 178.2515 176.0412 56.9542 -63.4355 0.8894 176.2978 -175.6417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,10,9,6,8,4,7,5,3,2,1/E:(1,2)/CRV:4.3,6.3/rA:28OOCCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s3;s3;s5s8;s5;s7;s7;s4;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495406 0.000000 1.445574 2.419322 0.000000 2.397673 2.837240 1.540219 0.000000 2.419333 1.445362 2.516888 2.499159 0.000000 2.837333 2.397687 2.499067 1.538931 1.540202 0.000000 2.403790 3.753477 1.523077 2.535627 4.038235 3.870627 0.000000 2.382168 2.770176 1.507373 2.498013 2.374503 2.880479 2.516853 0.000000 2.770555 2.382104 2.374766 2.880815 1.507345 2.497804 3.710691 1.337667 0.000000 3.753483 2.403603 4.038338 3.870772 1.523179 2.535689 5.557593 3.710594 2.516896 0.000000 3.764948 4.928725 2.510473 3.027129 4.830368 4.424405 1.528288 3.004776 4.252039 6.319880 0.000000 2.848012 4.217540 2.510638 3.885914 4.752894 5.005838 1.528486 3.004861 4.205482 6.188706 2.510704 0.000000 2.643076 3.216790 2.182644 1.096965 3.228351 2.159529 2.788234 3.453732 3.864718 4.502029 3.415264 4.170561 0.000000 3.376619 3.838849 2.208407 1.094875 3.239085 2.152004 2.834890 2.818721 3.305935 4.520493 2.730032 4.274714 1.768742 0.000000 3.843684 3.367556 3.253028 2.176353 2.191936 1.096905 4.540964 3.310475 2.808660 2.804142 4.774296 5.733990 2.878598 2.263210 0.000000 3.214927 2.641107 3.227148 2.158970 2.181467 1.097054 4.500949 3.863602 3.452836 2.787450 5.183616 5.650275 2.247618 2.853903 1.768946 0.000000 2.646798 4.053954 2.151275 2.743358 4.527439 4.150879 1.098213 3.456636 4.514809 6.020666 2.148964 2.125862 2.542097 3.131075 4.908717 4.541755 0.000000 3.254815 3.779800 2.308165 3.358133 3.397828 3.882929 2.763160 1.081130 2.115079 4.622332 2.881293 2.935003 4.298207 3.431866 4.164321 4.901017 3.837560 0.000000 3.782265 3.245004 3.406600 3.883109 2.291802 3.345548 4.637504 2.132106 1.081592 2.735117 5.020660 4.979665 4.900345 4.161050 3.402291 4.281756 5.516537 2.497222 0.000000 4.066711 2.652496 4.549644 4.185948 2.169305 2.782718 6.042891 4.529750 3.466890 1.096047 6.903226 6.745005 4.579350 4.923433 3.143233 2.584833 6.329989 5.517775 3.812927 0.000000 4.050953 2.664964 4.514883 4.666829 2.172146 3.492875 5.982770 4.004322 2.776563 1.096355 6.834322 6.361366 5.319250 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13270 0.85882 0.98135 0.94834 0.79937 1.22265 1.28193 0.18582 0.35824 0.41221 1.13272 0.85883 0.98420 0.93576 0.80443 1.22562 1.27105 0.20311 0.36627 0.38894 1.17438 0.81381 0.74799 0.48414 0.90210 0.80320 0.85226 -0.05431 -0.02067 -0.04046 1.17424 0.81412 0.72425 0.60844 0.87068 0.89111 0.92469 0.10652 0.14079 0.24829 1.17438 0.81387 0.74978 0.46496 0.90396 0.81133 0.83636 -0.02989 0.01735 -0.02105 1.17425 0.81414 0.72458 0.60594 0.87748 0.88358 0.91981 0.11867 0.12718 0.24128 1.17427 0.81404 0.72476 0.58626 0.84828 0.87498 0.92023 0.08190 -0.00090 0.13859 1.17436 0.81400 0.75623 0.46785 0.95153 0.76632 0.90562 0.06617 0.24038 0.10195 1.17438 0.81400 0.75198 0.51855 0.94103 0.76858 0.91002 0.05106 0.24445 0.12771 1.17418 0.81423 0.72602 0.71712 0.86217 0.93791 0.93956 0.15005 0.23054 0.24617 1.17421 0.81429 0.72500 0.69707 0.91589 0.90075 0.91174 0.21444 0.18484 0.21210 1.17420 0.81427 0.72351 0.70130 0.91803 0.88843 0.92328 0.20945 0.15861 0.23303 0.51654 0.23992 0.51977 0.25089 0.51816 0.26329 0.51645 0.24027 0.51931 0.25000 0.52029 0.23468 0.51962 0.23572 0.51213 0.25257 0.51159 0.24847 0.51140 0.26394 0.51690 0.25413 0.51360 0.26159 0.51778 0.25077 0.51667 0.26610 0.51535 0.27455 0.51218 0.22856 0.2485 2.8440 1.7804 3.3645 -66.2892 -76.6043 -72.4793 -1.7176 -2.1074 -3.4829 5.5017 -4.8134 -0.6884 -1.7176 -2.1074 -3.4829 -18.7334 -2.5593 1.2938 -2.8253 -1.3157 0.6383 -4.2638 -0.7476 -1.1635 2.2513 -1744.2484 -493.2467 -349.9688 7.4549 -18.1998 4.2002 10.6048 -5.1503 -2.3166 -389.0909 -353.6328 -149.1476 0.4166 -7.6008 -1.0681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,10,9,6,8,4,7,5,3,2,1/E:(1,2)/CRV:4.3,6.3/rA:28OOCCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s3;s3;s5s8;s5;s7;s7;s4;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548947 0.000000 1.532266 2.530786 0.000000 2.456204 2.935148 1.555076 0.000000 2.513166 1.527279 2.596760 2.543227 0.000000 2.882500 2.461926 2.542500 1.560757 1.552638 0.000000 2.408391 3.822674 1.552566 2.611872 4.139933 3.956318 0.000000 2.457235 2.840624 1.513583 2.506579 2.413968 2.913176 2.604118 0.000000 2.853271 2.441899 2.412319 2.893725 1.514632 2.516921 3.807309 1.359718 0.000000 3.796879 2.392929 4.118867 3.937903 1.529225 2.588888 5.652389 3.777705 2.571822 0.000000 3.822942 5.077398 2.559889 3.109695 5.019897 4.576812 1.549271 3.202549 4.471485 6.541115 0.000000 2.888179 4.291544 2.574996 3.979468 4.867315 5.103893 1.548092 3.101103 4.310562 6.279925 2.549512 0.000000 2.663052 3.321160 2.169607 1.104856 3.300777 2.208189 2.772426 3.450985 3.888598 4.592508 3.352970 4.196833 0.000000 3.432054 3.939661 2.188958 1.103969 3.281538 2.210084 2.914842 2.798244 3.302869 4.615796 2.823378 4.353477 1.787429 0.000000 3.915478 3.432165 3.322755 2.217894 2.184891 1.105244 4.687884 3.379263 2.843880 2.853258 5.015541 5.884921 2.940765 2.359354 0.000000 3.201562 2.635197 3.261656 2.206949 2.162826 1.104502 4.557422 3.881561 3.452441 2.781755 5.302265 5.712350 2.341122 2.963047 1.786889 0.000000 2.538262 4.015660 2.144408 2.785945 4.543733 4.161060 1.109341 3.501137 4.545847 6.009983 2.169288 2.164112 2.490601 3.226339 4.988717 4.513333 0.000000 3.290361 3.831055 2.287366 3.385903 3.456986 3.953797 2.816184 1.094416 2.171187 4.721748 3.096642 2.963391 4.293078 3.440026 4.298222 4.951633 3.877208 0.000000 3.849902 3.262470 3.458415 3.930908 2.282725 3.395310 4.758278 2.176088 1.095037 2.772779 5.307809 5.086596 4.954503 4.209099 3.482752 4.301805 5.572595 2.593396 0.000000 4.072910 2.619015 4.611048 4.236974 2.180651 2.819659 6.098486 4.581839 3.514843 1.103256 7.068620 6.801629 4.658034 5.012798 3.172545 2.559542 6.268561 5.597439 3.852432 0.000000 4.075864 2.628837 4.573920 4.718946 2.180165 3.539504 6.042622 4.045576 2.814851 1.103565 7.029332 6.412535 5.393997 5.430246 3.871799 3.773756 6.468304 4.864227 2.748200 1.789609 0.000000 4.652368 3.382432 4.677204 4.306784 2.168088 2.877794 6.228013 4.153610 2.870777 1.105138 6.905856 6.950292 5.061543 4.759612 2.700395 3.187327 6.662515 5.012091 2.818066 1.792209 1.793527 0.000000 4.214123 5.291789 2.824181 3.474045 5.020787 4.750715 2.207257 2.901767 4.172940 6.489000 1.106364 2.862844 4.006402 3.042864 5.035675 5.636268 3.102140 2.489185 4.834255 7.163435 6.910358 6.739710 0.000000 4.589830 5.966245 3.514306 4.122475 6.054037 5.626600 2.183701 4.183022 5.495501 7.581126 1.105079 2.730747 4.192248 3.855721 6.096851 6.285329 2.532127 3.941804 6.306748 8.083168 8.027714 7.987678 1.783297 0.000000 4.175355 5.298406 2.856000 2.807805 5.075540 4.306187 2.219519 3.630231 4.727602 6.560246 1.104078 3.523950 2.927492 2.266710 4.615723 4.961417 2.504853 3.728240 5.603986 7.002517 7.200751 6.832442 1.789808 1.783235 0.000000 3.426384 4.607291 2.906492 4.371667 4.966596 5.374853 2.208129 2.865756 4.090839 6.325919 2.798799 1.106321 4.823489 4.608376 6.029433 6.133986 3.099548 2.367375 4.675888 7.000360 6.365241 6.898675 2.666575 3.039805 3.851100 0.000000 3.826210 5.297597 3.526310 4.785631 5.924839 6.038859 2.188462 4.149461 5.396543 7.352304 2.804678 1.105572 4.840188 5.067934 6.813167 6.592010 2.477500 3.916822 6.167591 7.828715 7.500382 8.027187 3.250237 2.529318 3.786453 1.783107 0.000000 2.484378 3.809271 2.786862 4.231919 4.683600 5.130463 2.199337 3.336895 4.313358 5.970703 3.514880 1.102227 4.387489 4.838927 6.030760 5.610870 2.534306 3.401748 5.079855 6.413501 5.985757 6.771195 3.856725 3.764706 4.384111 1.787030 1.794217 0.000000 1.9338635 0.6757438 0.6350185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5263 LenP2D= 18418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.24D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.015676715091 -540.108143298575 -0.092466583485 -540.277950999277 -0.169807700702 -540.279692488016 -0.001741488739 -540.284504273096 -0.004811785079 -540.284856426379 -0.000352153283 -540.284903689535 -0.000047263156 -540.284907737655 -0.000004048120 -540.285016476339 -0.000108738685 -540.285016588064 -0.000000111725 -540.285016646973 -0.000000058909 -540.285016708905 -0.000000061932 -540.285016716898 -0.000000007993 -540.285016717124 -0.000000000226 -540.285016717174 -0.000000000050 -540.285016717195 -0.000000000020 -540.285016717185 0.000000000010 -540.285016717 17 5.384172467813e+02 -2.836914630397e+03 9.697989955647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.77736249e-02 1.11892330e+00 7.00451444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018322704 -0.023990434 -0.023413683 -0.024116200 -0.028798472 -0.019488183 0.014017623 0.027711971 0.017307821 -0.005890861 0.009498429 -0.000411578 -0.019193753 0.025331367 0.023298892 -0.000443497 0.007780563 -0.001391903 0.006741807 -0.011006196 0.000046455 0.005007507 0.004872674 0.003973084 -0.008570005 0.005652904 0.002920539 -0.003802751 -0.011761096 -0.009054658 0.008029383 0.006129196 -0.003518067 0.008246368 -0.007479382 -0.003282400 0.006139786 -0.003023848 -0.004229066 0.006758211 0.000983561 0.003242747 -0.004506987 0.001543987 0.004231293 -0.006678204 -0.003320301 -0.002610710 -0.001081287 0.002810935 -0.006840423 0.009863627 -0.001977528 0.002834521 -0.007774651 -0.002839981 0.005736838 -0.002691606 0.002132218 -0.005138173 -0.000419593 -0.004805424 0.003757039 0.001781589 0.004882501 0.003128521 -0.003372878 -0.001360180 0.006248691 0.006113386 -0.001764707 -0.000736719 -0.002719265 0.006584372 -0.000875445 -0.002446815 -0.000663076 0.006572477 0.007093785 0.000387036 -0.000492101 -0.004407423 -0.003511092 -0.001815812 0.028798472 0.009739423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.300525992363 -540.300557940807 -0.000031948444 -540.300556714003 0.000001226804 -540.300558329715 -0.000001615712 -540.300558382024 -0.000000052309 -540.300558391194 -0.000000009170 -540.300558391631 -0.000000000437 -540.300558391664 -0.000000000033 -540.300558391665 -0.000000000001 -540.300558392 9 5.375641935282e+02 -2.805931492193e+03 9.549498996465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792872 -18.791646 -9.963102 -9.959319 -9.910986 -9.905993 -9.905355 -9.900767 -9.899569 -9.894264 -9.889464 -9.876848 -0.971618 -0.825677 -0.768492 -0.712496 -0.683413 -0.667680 -0.614969 -0.609352 -0.554351 -0.547996 -0.512781 -0.459359 -0.445853 -0.423558 -0.415452 -0.400607 -0.380403 -0.378988 -0.369079 -0.364388 -0.352521 -0.348112 -0.336691 -0.328957 -0.317236 -0.311538 -0.304980 -0.294168 -0.283117 -0.277492 -0.270606 -0.263746 -0.229928 -0.165920 -0.059956 -0.037860 0.055065 0.077538 0.089184 0.101257 0.103577 0.109667 0.118623 0.124102 0.126552 0.131365 0.138335 0.147961 0.149768 0.163014 0.166209 0.175437 0.182269 0.188463 0.193400 0.204750 0.206309 0.214894 0.223756 0.226993 0.240842 0.246773 0.265137 0.275848 0.286383 0.291773 0.300329 0.309532 0.327826 0.329188 0.340390 0.353733 0.359588 0.366519 0.369409 0.375661 0.389234 0.392273 0.410017 0.427305 0.435201 0.450940 0.465233 0.486911 0.515072 0.516773 0.549585 0.552894 0.583031 0.594932 0.645764 0.654522 0.664402 0.694088 0.744559 0.802573 0.814415 0.827900 0.872763 0.896870 0.922741 0.938919 0.950820 0.976710 0.991043 1.006859 1.018876 1.034685 1.064104 1.070678 1.076995 1.108008 1.120871 1.124930 1.140511 1.159411 1.171358 1.190444 1.223658 1.230339 1.240049 1.289235 1.306287 1.377444 1.423873 1.551010 1.607816 1.890968 22.382913 22.521454 22.577090 22.604029 22.627136 22.642828 22.650178 22.682211 22.706278 22.741623 41.492773 41.556753 29.118019 29.117772 15.959237 15.958891 15.958479 15.953913 15.954847 15.956940 15.956493 15.955267 15.956844 15.956614 2.444558 2.466828 1.598709 1.550414 1.506527 1.642998 1.355773 1.601786 1.518891 1.375177 1.390031 1.414194 1.086052 1.512933 1.258894 1.055844 1.162140 1.148026 1.171123 1.171642 1.215884 1.350663 1.093687 1.325414 1.594887 1.537102 1.338606 1.200143 1.456353 1.531741 1.954144 1.922849 1.401532 2.623234 3.163877 1.779752 1.903670 1.148169 1.103324 1.302394 1.307365 1.228020 1.382642 1.341791 1.341778 1.168644 1.344843 1.198922 1.111882 1.064782 1.322539 1.104921 1.049095 1.421157 1.287910 1.337120 1.226998 1.233314 1.403740 1.284229 1.415662 1.252778 1.320865 1.582388 1.525169 1.420619 1.675713 1.345292 1.534994 1.577987 1.541105 1.479249 1.982230 1.934152 2.026692 1.985015 2.224392 2.169584 2.131599 1.917008 2.423136 2.109610 2.171668 2.241982 1.974643 2.168731 1.623597 1.938686 1.887412 2.084933 2.428730 2.205044 2.389910 2.579568 2.237240 2.520360 2.621765 2.519142 3.063151 2.866913 2.979388 2.831312 3.021660 3.081827 2.991791 2.978166 2.865890 2.697930 2.880413 2.709035 2.727384 2.635438 2.670870 2.645758 2.654393 2.820296 2.682664 2.981558 2.758838 2.872486 2.778502 2.718532 2.704960 2.931296 2.887781 3.368615 5.365068 5.209088 57.411459 57.401418 57.411773 57.402947 57.390737 57.399746 57.402014 57.383906 57.393584 57.390846 105.840001 105.845530 5.375641935282D+02 PT822.700S 2017-04-17T00:59:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.181413 -0.170914 0.337567 -0.503121 0.278954 -0.486917 -0.162412 -0.244408 -0.301770 -0.797953 -0.750334 -0.744104 0.243536 0.229343 0.218547 0.243288 0.230691 0.245028 0.244665 0.235304 0.239938 0.224665 0.228975 0.224810 0.231453 0.217226 0.210102 0.259255 0.00000 -9.90599 -9.90536 -9.90077 -9.89957 -9.89426 -9.88946 -9.87685 -0.97162 -0.82568 -0.76849 -0.71250 -0.68341 -0.66768 -0.61497 -0.60935 -0.55435 -0.54800 -0.51278 -0.45936 -0.44585 -0.42356 -0.41545 -0.40061 -0.38040 -0.37899 -0.36908 -0.36439 -0.35252 -0.34811 -0.33669 -0.32896 -0.31724 -0.31154 -0.30498 -0.29417 -0.28312 -0.27749 -0.27061 -0.26375 -0.22993 -0.16592 -0.05996 -0.03786 0.05507 0.07754 0.08918 0.10126 0.10358 0.10967 0.11862 0.12410 0.12655 0.13137 0.13834 0.14796 0.14977 0.16301 0.16621 0.17544 0.18227 0.18846 0.19340 0.20475 0.20631 0.21489 0.22376 0.22699 0.24084 0.24677 0.26514 0.27585 0.28638 0.29177 0.30033 0.30953 0.32783 0.32919 0.34039 0.35373 0.35959 0.36652 0.36941 0.37566 0.38923 0.39227 0.41002 0.42731 0.43520 0.45094 0.46523 0.48691 0.51507 0.51677 0.54958 0.55289 0.58303 0.59493 0.64576 0.65452 0.66440 0.69409 0.74456 0.80257 0.81441 0.82790 0.87276 0.89687 0.92274 0.93892 0.95082 0.97671 0.99104 1.00686 1.01888 1.03469 1.06410 1.07068 1.07699 1.10801 1.12087 1.12493 1.14051 1.15941 1.17136 1.19044 1.22366 1.23034 1.24005 1.28923 1.30629 1.37744 1.42387 1.55101 1.60782 1.89097 22.38291 22.52145 22.57709 22.60403 22.62714 22.64283 22.65018 22.68221 22.70628 22.74162 41.49277 41.55675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79287 -18.79165 -9.96310 -9.95932 -9.91099 -9.90599 -9.90536 -9.90077 -9.89957 -9.89426 -9.88946 -9.87685 -0.97162 -0.82568 -0.76849 -0.71250 -0.68341 -0.66768 -0.61497 -0.60935 -0.55435 -0.54800 -0.51278 -0.45936 -0.44585 -0.42356 -0.41545 -0.40061 -0.38040 -0.37899 -0.36908 -0.36439 -0.35252 -0.34811 -0.33669 -0.32896 -0.31724 -0.31154 -0.30498 -0.29417 -0.28312 -0.27749 -0.27061 -0.26375 -0.22993 -0.16592 -0.05996 -0.03786 0.05507 0.07754 0.08918 0.10126 0.10358 0.10967 0.11862 0.12410 0.12655 0.13137 0.13834 0.14796 0.14977 0.16301 0.16621 0.17544 0.18227 0.18846 0.19340 0.20475 0.20631 0.21489 0.22376 0.22699 0.24084 0.24677 0.26514 0.27585 0.28638 0.29177 0.30033 0.30953 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13284 0.85874 0.99008 0.95579 0.78704 1.21653 1.24364 0.21184 0.38392 0.42099 1.13286 0.85874 0.99339 0.94460 0.78906 1.20038 1.25444 0.21860 0.38471 0.40577 1.17453 0.81377 0.74724 0.53204 0.87982 0.78587 0.83283 -0.04852 -0.01058 -0.02263 1.17429 0.81415 0.72454 0.62541 0.85942 0.88111 0.92218 0.11092 0.12578 0.24021 1.17451 0.81383 0.74974 0.50088 0.88620 0.79527 0.82174 -0.03194 0.02735 -0.00124 1.17430 0.81418 0.72444 0.62327 0.86697 0.87641 0.91697 0.12177 0.11642 0.21745 1.17433 0.81407 0.72243 0.60845 0.83370 0.86413 0.91575 0.06762 0.00512 0.14839 1.17441 0.81405 0.75587 0.49204 0.93877 0.76565 0.89558 0.06236 0.23976 0.10225 1.17442 0.81405 0.75357 0.52096 0.92938 0.76706 0.89914 0.04985 0.24482 0.11595 1.17420 0.81426 0.72456 0.72790 0.85834 0.93235 0.93662 0.14599 0.22439 0.24121 1.17425 0.81432 0.72340 0.70746 0.90593 0.89250 0.90709 0.20969 0.18241 0.21441 1.17424 0.81430 0.72309 0.70625 0.91457 0.88010 0.91349 0.21374 0.16319 0.21444 0.51287 0.25001 0.51522 0.26356 0.51358 0.27852 0.51242 0.24788 0.51400 0.26503 0.51405 0.24999 0.51356 0.24907 0.50820 0.25690 0.50776 0.25182 0.50732 0.27841 0.51157 0.27029 0.51011 0.26843 0.51342 0.25844 0.51181 0.28617 0.51103 0.28158 0.50809 0.23137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.201424 -0.182554 0.315630 -0.477996 0.263659 -0.452178 -0.153985 -0.240736 -0.269218 -0.779820 -0.731456 -0.717411 0.237112 0.221215 0.207906 0.239698 0.220966 0.235961 0.237367 0.234903 0.240418 0.214264 0.218146 0.221464 0.228131 0.202014 0.207389 0.260535 0.00000 6.16182700e-02 1.09582075e+00 7.35980852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1566 2.7853 1.8707 3.3588 -65.4305 -76.6287 -72.9420 -1.7316 -2.1347 -3.7236 6.2365 -4.9616 -1.2749 -1.7316 -2.1347 -3.7236 -19.1545 -6.4454 -1.4652 -2.8195 -3.0263 -0.7050 -4.2142 -2.7775 -1.8582 2.3786 -1828.8792 -513.9368 -353.4479 -0.7316 -19.1160 0.3637 12.0475 -3.6255 -3.2868 -407.4242 -367.7912 -152.9961 -0.4699 -8.0542 -1.1626 0 -540.3005584 6.272E-9 5.468E-5 4.636711,-3.6888457,-0.9478653,-1.2874,-1.5871277,-2.7684023 C01 [X(C10H16O2)] 0.0616183 1.0958208 0.7359809 @ 0.000035115 0.000122706 0.000016572 0.000020916 0.000060405 0.000133128 -0.000010217 -0.000184572 -0.000116569 -0.000025712 0.000129150 0.000002829 -0.000021301 -0.000184734 -0.000186088 -0.000033358 0.000108391 0.000012166 -0.000003071 -0.000071591 0.000027017 -0.000048895 0.000039040 0.000088806 0.000055074 0.000027158 0.000080874 -0.000017487 -0.000045628 -0.000052577 0.000061928 0.000026945 -0.000026033 0.000038700 -0.000033852 -0.000019769 -0.000013340 0.000027003 -0.000024645 -0.000013987 -0.000018460 0.000042279 0.000011712 -0.000016643 0.000019080 0.000001220 -0.000029779 -0.000025680 -0.000021414 0.000016794 -0.000051234 0.000047520 -0.000014415 0.000009353 -0.000022505 -0.000008439 0.000027300 -0.000008912 0.000019135 0.000003366 0.000015191 -0.000020625 0.000008337 0.000021625 0.000009791 0.000043134 -0.000021355 -0.000002299 0.000039070 0.000010362 -0.000010753 -0.000011420 -0.000010419 0.000010749 0.000000535 -0.000005847 0.000022473 0.000017221 -0.000001380 0.000018511 -0.000025534 -0.000040163 0.000003540 -0.000031517 152.1058 AuxInfo=1/0/N:11,12,10,9,6,8,4,7,5,3,2,1/E:(1,2)/CRV:4.3,6.3/rA:28OOCCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s3;s3;s5s8;s5;s7;s7;s4;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000010545 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,10,9,6,8,4,7,5,3,2,1/E:(1,2)/CRV:4.3,6.3/rA:28OOCCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s3;s3;s5s8;s5;s7;s7;s4;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27438.inp" -scrdir="/scratch/" chk=000010545-Freq.chk nprocshared=12 mem=21GB #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 000010545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000081 0.026742 0.008012 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.167262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.1168470381 152 352 152 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,10,9,6,8,4,7,5,3,2,1/E:(1,2)/CRV:4.3,6.3/rA:28OOCCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s3;s3;s5s8;s5;s7;s7;s4;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548947 0.000000 1.532266 2.530786 0.000000 2.456204 2.935148 1.555076 0.000000 2.513166 1.527279 2.596760 2.543227 0.000000 2.882501 2.461926 2.542500 1.560758 1.552638 0.000000 2.408391 3.822673 1.552567 2.611872 4.139934 3.956319 0.000000 2.457235 2.840624 1.513582 2.506578 2.413969 2.913176 2.604117 0.000000 2.853272 2.441899 2.412319 2.893726 1.514633 2.516921 3.807309 1.359718 0.000000 3.796880 2.392929 4.118867 3.937904 1.529225 2.588888 5.652389 3.777706 2.571823 0.000000 3.822942 5.077398 2.559890 3.109695 5.019898 4.576813 1.549272 3.202549 4.471486 6.541116 0.000000 2.888178 4.291543 2.574996 3.979467 4.867315 5.103893 1.548091 3.101102 4.310561 6.279925 2.549512 0.000000 2.663052 3.321159 2.169607 1.104856 3.300776 2.208188 2.772426 3.450984 3.888598 4.592508 3.352970 4.196832 0.000000 3.432055 3.939661 2.188958 1.103969 3.281538 2.210085 2.914843 2.798243 3.302869 4.615797 2.823379 4.353477 1.787429 0.000000 3.915478 3.432164 3.322754 2.217893 2.184890 1.105243 4.687884 3.379262 2.843881 2.853258 5.015541 5.884920 2.940764 2.359354 0.000000 3.201562 2.635197 3.261656 2.206949 2.162825 1.104502 4.557422 3.881560 3.452442 2.781755 5.302265 5.712349 2.341122 2.963047 1.786889 0.000000 2.538262 4.015659 2.144408 2.785945 4.543733 4.161060 1.109341 3.501136 4.545847 6.009983 2.169289 2.164112 2.490602 3.226340 4.988717 4.513333 0.000000 3.290361 3.831055 2.287366 3.385903 3.456986 3.953797 2.816184 1.094417 2.171187 4.721749 3.096643 2.963391 4.293078 3.440026 4.298221 4.951633 3.877208 0.000000 3.849902 3.262469 3.458415 3.930908 2.282725 3.395311 4.758277 2.176089 1.095037 2.772780 5.307809 5.086596 4.954502 4.209099 3.482752 4.301805 5.572595 2.593396 0.000000 4.072910 2.619015 4.611048 4.236973 2.180650 2.819658 6.098486 4.581839 3.514844 1.103256 7.068621 6.801628 4.658033 5.012798 3.172545 2.559542 6.268560 5.597439 3.852432 0.000000 4.075864 2.628837 4.573919 4.718946 2.180164 3.539504 6.042621 4.045576 2.814852 1.103564 7.029332 6.412534 5.393996 5.430246 3.871798 3.773756 6.468304 4.864226 2.748200 1.789609 0.000000 4.652368 3.382431 4.677203 4.306784 2.168088 2.877793 6.228013 4.153610 2.870778 1.105138 6.905856 6.950291 5.061542 4.759613 2.700395 3.187327 6.662515 5.012091 2.818066 1.792210 1.793527 0.000000 4.214123 5.291788 2.824181 3.474044 5.020787 4.750715 2.207257 2.901767 4.172939 6.489000 1.106365 2.862844 4.006402 3.042863 5.035675 5.636268 3.102140 2.489185 4.834254 7.163434 6.910358 6.739709 0.000000 4.589829 5.966244 3.514306 4.122475 6.054037 5.626600 2.183701 4.183021 5.495500 7.581126 1.105078 2.730746 4.192247 3.855721 6.096851 6.285329 2.532126 3.941804 6.306748 8.083167 8.027714 7.987678 1.783298 0.000000 4.175355 5.298405 2.855999 2.807805 5.075540 4.306187 2.219519 3.630230 4.727601 6.560246 1.104078 3.523949 2.927492 2.266709 4.615723 4.961417 2.504853 3.728240 5.603985 7.002517 7.200750 6.832441 1.789808 1.783235 0.000000 3.426383 4.607291 2.906493 4.371666 4.966596 5.374854 2.208128 2.865757 4.090839 6.325919 2.798800 1.106321 4.823489 4.608376 6.029433 6.133986 3.099548 2.367375 4.675889 7.000360 6.365241 6.898675 2.666576 3.039804 3.851100 0.000000 3.826210 5.297598 3.526310 4.785631 5.924840 6.038860 2.188462 4.149462 5.396543 7.352304 2.804678 1.105573 4.840188 5.067935 6.813167 6.592010 2.477500 3.916822 6.167592 7.828715 7.500383 8.027187 3.250238 2.529317 3.786452 1.783107 0.000000 2.484377 3.809271 2.786863 4.231919 4.683600 5.130463 2.199337 3.336896 4.313359 5.970703 3.514881 1.102227 4.387489 4.838927 6.030760 5.610870 2.534305 3.401748 5.079855 6.413501 5.985757 6.771195 3.856726 3.764705 4.384110 1.787030 1.794218 0.000000 C10H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,10,9,6,8,4,7,5,3,2,1/E:(1,2)/CRV:4.3,6.3/rA:28OOCCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s3;s3;s5s8;s5;s7;s7;s4;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9338636 0.6757438 0.6350185 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5263 LenP2D= 18418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.24D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.052508106875 -540.138793736844 -0.086285629970 -540.295229070876 -0.156435334032 -540.294030811980 0.001198258896 -540.299910667118 -0.005879855137 -540.300434432711 -0.000523765594 -540.300522237196 -0.000087804485 -540.300527457660 -0.000005220463 -540.300578661657 -0.000051203997 -540.300578611754 0.000000049902 -540.300578891810 -0.000000280056 -540.300578987881 -0.000000096071 -540.300579002900 -0.000000015019 -540.300579005819 -0.000000002919 -540.300579005891 -0.000000000072 -540.300579005923 -0.000000000032 -540.300579005922 0.000000000001 -540.300579006 17 5.375640212863e+02 -2.805931138551e+03 9.549496912204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492628. IVT= 90910 IEndB= 90910 NGot= 2818572288 MDV= 2750870373 LenX= 2750870373 LenY= 2750846828 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.81D+02 6.38D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 1.12D+02 2.66D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.86D-01 4.91D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 5.43D-05 7.00D-04. 39 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 4.62D-09 8.26D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 4.50D-13 5.88D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 2.77D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.616 0.632 94.238 -2.151 -1.169 94.656 235.502 4.795 156.490 -6.561 9.586 172.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1000.100S 2017-04-17T01:01:20.000+02:00 -18.79287 -18.79165 -9.96310 -9.95933 -9.91099 -9.90599 -9.90536 -9.90077 -9.89958 -9.89426 -9.88947 -9.87685 -0.97162 -0.82568 -0.76849 -0.71250 -0.68342 -0.66768 -0.61497 -0.60935 -0.55435 -0.54800 -0.51278 -0.45936 -0.44586 -0.42356 -0.41545 -0.40061 -0.38041 -0.37899 -0.36908 -0.36439 -0.35252 -0.34811 -0.33669 -0.32896 -0.31724 -0.31154 -0.30498 -0.29417 -0.28312 -0.27749 -0.27061 -0.26375 -0.22993 -0.16592 -0.05996 -0.03786 0.05507 0.07753 0.08918 0.10125 0.10358 0.10967 0.11862 0.12410 0.12655 0.13137 0.13833 0.14796 0.14976 0.16301 0.16621 0.17543 0.18226 0.18846 0.19340 0.20475 0.20630 0.21490 0.22375 0.22698 0.24084 0.24677 0.26512 0.27583 0.28638 0.29176 0.30032 0.30953 0.32782 0.32917 0.34037 0.35371 0.35958 0.36651 0.36940 0.37565 0.38923 0.39227 0.41001 0.42730 0.43520 0.45094 0.46523 0.48691 0.51508 0.51677 0.54960 0.55288 0.58304 0.59493 0.64575 0.65452 0.66439 0.69408 0.74456 0.80257 0.81439 0.82790 0.87276 0.89686 0.92273 0.93892 0.95082 0.97671 0.99103 1.00685 1.01887 1.03468 1.06410 1.07068 1.07700 1.10800 1.12087 1.12492 1.14051 1.15941 1.17136 1.19043 1.22366 1.23034 1.24004 1.28923 1.30628 1.37744 1.42386 1.55101 1.60782 1.89096 22.38291 22.52145 22.57709 22.60402 22.62713 22.64282 22.65017 22.68220 22.70627 22.74162 41.49277 41.55675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.201429 -0.182551 0.315565 -0.478141 0.263677 -0.452163 -0.154124 -0.240594 -0.269239 -0.779727 -0.731415 -0.717441 0.237150 0.221267 0.207893 0.239691 0.220994 0.235912 0.237365 0.234887 0.240414 0.214259 0.218152 0.221473 0.228145 0.202024 0.207401 0.260554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.201429 -0.182551 0.315565 -0.019724 0.263677 -0.004578 0.066870 -0.004682 -0.031873 -0.090168 -0.063645 -0.047461 0.00000 7.02674149e-02 1.04534456e+00 8.05279361e-01 1.41615698e+02 6.31567309e-01 9.42381403e+01 -2.15070856e+00 -1.16895853e+00 9.46564528e+01 -10.7282 -0.0004 -0.0004 -0.0002 5.3979 19.4152 69.4362 102.8488 152.8327 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 69.3682 102.8191 152.8246 159.2273 169.6147 210.8190 238.1028 253.6600 270.7382 300.8886 347.8415 354.6690 395.7394 414.4270 439.2407 442.5713 526.8603 567.2294 624.6982 634.2615 678.6181 706.1694 772.9397 785.8743 798.3470 845.9790 887.1989 912.0134 923.4797 923.6211 941.0449 962.8580 1001.0852 1012.4763 1030.1167 1068.9360 1101.8743 1126.0659 1141.9708 1151.0185 1182.4929 1202.4932 1210.8831 1242.3065 1253.7665 1303.1578 1305.5793 1312.1859 1341.4462 1380.2414 1381.7226 1385.2199 1399.3534 1443.5589 1456.1619 1462.0272 1470.4545 1473.5624 1477.5635 1483.7496 1494.2402 1623.6217 2979.8268 2982.5411 2985.3750 2992.0624 2998.3805 3012.4363 3055.2130 3066.8743 3074.3612 3078.6157 3084.3278 3089.5441 3100.1732 3103.3344 3130.0028 3161.6910 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