Gaussian 09 GINC-KIMIK2070 CBGUSER 000085824 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,10,8,5,3,7,2,4,6,1/CRV:7.3,9.3,10.3,11.1/rA:27O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s4;s5;s2;s8;s10;s2;s3;s3;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-312.inp" -scrdir="/scratch/" chk=000085824.chk nprocshared=4 mem=3GB #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 000085824 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 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 8 8 8 9 9 9 10 10 10 11 11 11 6 3 6 9 12 7 13 14 5 6 7 8 15 16 17 10 18 19 20 21 22 11 23 24 25 26 27 1.2225 1.5305 1.5099 1.5186 1.0962 1.4944 1.0951 1.0951 1.478 1.4736 1.3352 1.534 1.0976 1.0967 1.0824 1.5291 1.0974 1.0976 1.0947 1.0953 1.0957 1.5205 1.0961 1.0962 1.0945 1.0947 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 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 3 3 3 6 6 9 2 2 2 7 7 13 5 5 6 4 4 4 8 8 15 1 1 2 3 3 4 5 5 5 10 10 18 2 2 2 20 20 21 8 8 8 11 11 23 10 10 10 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 9 12 9 12 12 7 13 14 13 14 14 6 7 7 8 15 16 15 16 16 2 4 4 4 17 17 10 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 102.6135 113.091 110.1344 111.7174 108.4662 110.4923 104.5897 112.6319 110.7196 110.3747 110.463 108.0623 124.1696 130.1734 105.656 112.3687 109.2508 109.9802 109.0702 109.9868 105.9748 125.003 123.3985 111.5957 115.3242 121.6208 123.0509 111.7415 109.7002 109.6146 109.4494 109.3279 106.8841 110.8236 110.7009 111.4671 108.1079 108.3025 107.2968 111.5014 109.8559 109.8062 109.077 109.2588 107.2405 110.2576 111.0122 110.9922 108.0807 108.0858 108.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 12 12 12 3 3 9 9 12 12 3 3 3 6 6 6 12 12 12 2 2 13 13 14 14 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19 8 8 8 23 23 23 24 24 24 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 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 13 14 7 13 14 7 13 14 1 4 1 4 1 4 20 21 22 20 21 22 20 21 22 4 17 4 17 4 17 8 15 16 8 15 16 1 2 1 2 3 17 3 17 10 18 19 10 18 19 10 18 19 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 4.3973 -115.4897 123.3892 124.9021 5.0151 -116.1059 -110.9275 129.1855 8.0645 176.0905 -4.5039 54.6423 -125.9522 -67.383 112.0226 60.8931 -179.1598 -59.8102 176.0656 -63.9873 55.3624 -63.0815 56.8657 176.2153 -3.2843 177.4195 118.1043 -61.192 -122.4496 58.2542 88.5284 -150.2762 -34.3536 -91.873 29.3224 145.245 1.7874 -177.6294 -177.894 2.6892 -179.1885 0.0966 0.4665 179.7516 178.47 -59.9594 57.1118 57.1712 178.7417 -64.187 -58.6517 62.9188 179.9901 -178.4885 -57.441 60.2684 59.7962 -179.1562 -61.4469 -56.9645 64.083 -178.2076 -179.9048 60.3497 -60.166 58.5944 -61.1511 178.3332 -58.3436 -178.0891 61.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4547 LenP2D= 15642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.06D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00257 0.00329 0.00398 0.00496 0.00564 0.01159 0.01486 0.01828 0.02902 0.03561 0.03598 0.03927 0.04260 0.04442 0.04714 0.04845 0.04873 0.05370 0.05554 0.05604 0.05624 0.05747 0.05815 0.06489 0.08268 0.08376 0.08726 0.09244 0.09441 0.12159 0.12234 0.12887 0.13982 0.15722 0.15839 0.15997 0.16001 0.16021 0.16047 0.16172 0.20130 0.21868 0.21920 0.22232 0.23942 0.24631 0.25052 0.28816 0.29362 0.29632 0.30223 0.30593 0.30928 0.32567 0.33343 0.33959 0.33967 0.34075 0.34106 0.34127 0.34148 0.34193 0.34211 0.34222 0.34253 0.34270 0.34283 0.34318 0.34367 0.34898 0.35692 0.36179 0.56257 0.88918 RFO step: Lambda=-2.27528679D-08. 1 2 0.00035657 0.00000010 0.00000010 0.00000006 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 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 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 2.38690 2.94036 2.92391 2.91933 2.09538 2.87256 2.09498 2.09267 2.84815 2.82372 2.58736 2.93808 2.09248 2.09450 2.07214 2.91975 2.09217 2.09562 2.08802 2.08657 2.08954 2.91743 2.09702 2.09553 2.08926 2.09091 2.09043 1.82147 2.01185 1.91885 1.94981 1.86457 1.89160 1.82593 1.94344 1.96744 1.93299 1.94350 1.85264 2.13177 2.25725 1.89415 1.96542 1.92670 1.89687 1.91118 1.88356 1.87748 2.18682 2.19749 1.89877 1.98182 2.12999 2.17130 1.96168 1.90073 1.90824 1.91064 1.91327 1.86682 1.93935 1.92017 1.93432 1.89649 1.88854 1.88353 1.96626 1.90886 1.90283 1.91295 1.91307 1.85661 1.94588 1.93738 1.93560 1.88193 1.88172 1.87865 0.06190 -2.02687 2.17631 2.20698 0.11822 -1.96179 -1.93232 2.26209 0.18209 3.05960 -0.06736 0.87461 -2.25235 -1.19127 1.96496 1.16255 -3.01959 -0.93792 -3.04545 -0.94440 1.13726 -0.99578 1.10527 -3.09624 -0.03841 3.11588 2.05736 -1.07154 -2.16857 0.98571 1.29751 -2.84368 -0.78845 -1.85130 0.29070 2.34592 0.05524 -3.10110 -3.08047 0.04638 -3.13944 -0.01089 -0.00429 3.12426 -3.09965 -0.97942 1.05472 1.03285 -3.13010 -1.09597 -1.00598 1.11425 -3.13480 -3.13073 -0.99879 1.02464 1.03789 -3.11335 -1.08993 -1.00477 1.12717 -3.13259 -3.13870 1.04594 -1.04162 1.01485 -1.08369 3.11193 -1.01669 -3.11524 1.08039 0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00002 0.00007 0.00007 0.00012 0.00008 0.00013 -0.00047 -0.00045 -0.00043 -0.00049 -0.00047 -0.00045 -0.00050 -0.00047 -0.00046 -0.00006 0.00004 -0.00009 0.00001 -0.00007 0.00003 -0.00013 -0.00011 -0.00009 -0.00011 -0.00009 -0.00008 -0.00005 -0.00010 -0.00006 -0.00011 0.00009 -0.00001 0.00011 0.00001 0.00010 0.00008 0.00009 0.00009 0.00008 0.00008 0.00006 0.00005 0.00005 0.00004 0.00005 0.00003 0.00006 0.00007 0.00005 0.00005 0.00006 0.00005 0.00009 0.00008 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00006 -0.00010 -0.00006 0.00007 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00013 0.00002 0.00005 -0.00001 -0.00007 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 0.00013 -0.00002 0.00005 -0.00009 0.00001 0.00006 0.00010 -0.00017 0.00007 -0.00007 0.00000 0.00001 -0.00001 -0.00007 -0.00001 -0.00002 -0.00003 0.00004 0.00010 -0.00006 0.00002 0.00004 -0.00003 0.00002 0.00002 0.00002 -0.00006 -0.00002 0.00002 -0.00001 0.00005 -0.00008 -0.00003 0.00001 0.00005 0.00002 0.00004 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00035 -0.00018 -0.00021 -0.00040 -0.00023 -0.00026 -0.00046 -0.00030 -0.00032 0.00024 0.00027 0.00032 0.00034 0.00041 0.00044 -0.00012 -0.00014 -0.00010 -0.00017 -0.00018 -0.00015 -0.00018 -0.00019 -0.00016 0.00034 0.00002 0.00033 0.00000 0.00017 -0.00015 -0.00049 -0.00058 -0.00047 -0.00041 -0.00050 -0.00040 0.00001 -0.00001 -0.00005 -0.00007 -0.00024 0.00009 -0.00017 0.00016 -0.00037 -0.00036 -0.00035 -0.00029 -0.00028 -0.00027 -0.00041 -0.00041 -0.00040 0.00007 0.00008 0.00004 0.00011 0.00012 0.00008 0.00005 0.00006 0.00002 0.00016 0.00016 0.00018 0.00016 0.00016 0.00017 0.00019 0.00019 0.00021 0.00008 -0.00011 -0.00006 0.00007 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00015 0.00002 0.00004 -0.00002 -0.00006 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00011 0.00018 0.00000 0.00004 -0.00010 0.00002 0.00003 0.00010 -0.00015 0.00008 -0.00007 0.00000 -0.00001 0.00001 -0.00007 -0.00002 -0.00004 -0.00001 0.00002 0.00013 -0.00006 0.00002 0.00004 -0.00004 0.00004 0.00001 -0.00001 -0.00006 0.00000 0.00003 0.00000 0.00005 -0.00013 0.00000 0.00000 0.00007 0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00036 -0.00020 -0.00020 -0.00042 -0.00026 -0.00026 -0.00049 -0.00033 -0.00033 0.00026 0.00034 0.00039 0.00047 0.00049 0.00057 -0.00059 -0.00058 -0.00053 -0.00066 -0.00065 -0.00060 -0.00067 -0.00067 -0.00061 0.00028 0.00005 0.00024 0.00002 0.00010 -0.00012 -0.00061 -0.00068 -0.00057 -0.00052 -0.00059 -0.00048 -0.00003 -0.00011 -0.00011 -0.00018 -0.00014 0.00009 -0.00006 0.00017 -0.00027 -0.00028 -0.00026 -0.00019 -0.00021 -0.00019 -0.00035 -0.00037 -0.00034 0.00010 0.00012 0.00007 0.00017 0.00019 0.00014 0.00010 0.00012 0.00006 0.00025 0.00024 0.00026 0.00024 0.00023 0.00026 0.00027 0.00027 0.00029 2.38698 2.94025 2.92386 2.91940 2.09536 2.87257 2.09499 2.09267 2.84818 2.82357 2.58738 2.93813 2.09247 2.09444 2.07213 2.91976 2.09213 2.09561 2.08802 2.08654 2.08953 2.91739 2.09703 2.09552 2.08925 2.09090 2.09042 1.82148 2.01173 1.91904 1.94981 1.86461 1.89150 1.82595 1.94347 1.96753 1.93284 1.94358 1.85257 2.13177 2.25724 1.89416 1.96535 1.92669 1.89683 1.91118 1.88359 1.87760 2.18676 2.19752 1.89881 1.98178 2.13003 2.17131 1.96167 1.90067 1.90824 1.91067 1.91327 1.86687 1.93923 1.92017 1.93431 1.89656 1.88856 1.88358 1.96630 1.90884 1.90282 1.91296 1.91308 1.85657 1.94590 1.93736 1.93562 1.88193 1.88171 1.87863 0.06154 -2.02707 2.17611 2.20657 0.11796 -1.96204 -1.93281 2.26176 0.18176 3.05987 -0.06702 0.87500 -2.25188 -1.19078 1.96552 1.16196 -3.02017 -0.93846 -3.04611 -0.94505 1.13666 -0.99645 1.10461 -3.09686 -0.03814 3.11593 2.05760 -1.07152 -2.16847 0.98560 1.29689 -2.84436 -0.78902 -1.85183 0.29010 2.34544 0.05521 -3.10121 -3.08057 0.04620 -3.13958 -0.01080 -0.00435 3.12443 -3.09992 -0.97970 1.05445 1.03266 -3.13030 -1.09615 -1.00633 1.11389 -3.13515 -3.13063 -0.99867 1.02471 1.03806 -3.11317 -1.08979 -1.00468 1.12729 -3.13252 -3.13845 1.04618 -1.04136 1.01509 -1.08346 3.11219 -1.01641 -3.11497 1.08068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.001546 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.888616e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 8 8 8 9 9 9 10 10 10 11 11 11 6 3 6 9 12 7 13 14 5 6 7 8 15 16 17 10 18 19 20 21 22 11 23 24 25 26 27 1.2631 1.556 1.5473 1.5448 1.1088 1.5201 1.1086 1.1074 1.5072 1.4942 1.3692 1.5548 1.1073 1.1084 1.0965 1.5451 1.1071 1.109 1.1049 1.1042 1.1057 1.5438 1.1097 1.1089 1.1056 1.1065 1.1062 -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 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 3 3 3 6 6 9 2 2 2 7 7 13 5 5 6 4 4 4 8 8 15 1 1 2 3 3 4 5 5 5 10 10 18 2 2 2 20 20 21 8 8 8 11 11 23 10 10 10 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 9 12 9 12 12 7 13 14 13 14 14 6 7 7 8 15 16 15 16 16 2 4 4 4 17 17 10 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 104.3628 115.2703 109.9423 111.7158 106.8322 108.3809 104.6182 111.3509 112.7257 110.7522 111.3544 106.1486 122.1415 129.331 108.5265 112.6102 110.392 108.6829 109.5027 107.9203 107.5716 125.2955 125.9072 108.7915 113.5499 122.0395 124.4063 112.3958 108.9037 109.3342 109.4717 109.6224 106.9609 111.1167 110.0175 110.8281 108.6608 108.2053 107.9186 112.6585 109.3697 109.024 109.6041 109.6111 106.3758 111.4905 111.0038 110.9015 107.8265 107.8148 107.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 12 12 12 3 3 9 9 12 12 3 3 3 6 6 6 12 12 12 2 2 13 13 14 14 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19 8 8 8 23 23 23 24 24 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 4 4 4 4 4 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 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 13 14 7 13 14 7 13 14 1 4 1 4 1 4 20 21 22 20 21 22 20 21 22 4 17 4 17 4 17 8 15 16 8 15 16 1 2 1 2 3 17 3 17 10 18 19 10 18 19 10 18 19 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 3.5466 -116.1311 124.6935 126.4509 6.7732 -112.4022 -110.714 129.6083 10.4329 175.3024 -3.8592 50.1112 -129.0504 -68.2548 112.5836 66.609 -173.0097 -53.739 -174.4916 -54.1103 65.1605 -57.0537 63.3276 -177.4017 -2.2008 178.5266 117.878 -61.3947 -124.2502 56.4772 74.3418 -162.9307 -45.1751 -106.0717 16.6558 134.4114 3.165 -177.6799 -176.4977 2.6574 -179.8765 -0.6238 -0.2457 179.007 -177.5968 -56.1164 60.4308 59.1782 -179.3414 -62.7943 -57.6384 63.842 -179.6108 -179.3778 -57.2265 58.7075 59.4666 -178.3821 -62.4481 -57.5692 64.5821 -179.4839 -179.8341 59.928 -59.6805 58.1468 -62.091 178.3005 -58.252 -178.4899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,5,3,7,2,4,6,1/CRV:7.3,9.3,10.3,11.1/rA:27O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s4;s5;s2;s8;s10;s2;s3;s3;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427311 0.000000 3.563257 1.530550 0.000000 2.376761 2.467576 2.392312 0.000000 2.983644 3.882391 3.837101 1.477980 0.000000 1.222479 1.509897 2.373116 1.473553 2.608098 0.000000 3.406071 2.393359 1.494416 1.335235 2.552144 2.239674 0.000000 3.649935 4.648404 4.648376 2.502608 1.533956 3.429030 3.419407 0.000000 3.007975 1.518593 2.543982 3.601554 4.921839 2.506553 3.552145 5.900692 0.000000 4.816680 6.107696 6.099235 3.854487 2.535505 4.793307 4.779242 1.529083 7.271635 0.000000 5.837603 7.081121 7.090306 5.022610 3.886911 5.856121 5.849272 2.520750 8.353685 1.520464 0.000000 2.797904 1.096232 2.167812 3.127976 4.463524 2.128396 3.071229 4.912994 2.161811 6.409633 7.185716 0.000000 4.240016 2.198170 1.095148 3.108862 4.482410 3.111410 2.138277 5.490697 2.578746 6.867298 7.959091 2.970103 0.000000 4.302935 2.174378 1.095131 3.135758 4.513513 3.151775 2.139368 5.045066 3.252378 6.529234 7.339661 2.299893 1.772673 0.000000 3.953865 4.547073 4.182772 2.111608 1.097608 3.445274 2.750964 2.158233 5.514257 2.746351 4.153774 5.234051 4.648602 4.860853 0.000000 2.729315 4.202181 4.451826 2.120099 1.096681 2.767316 3.346233 2.169270 4.994572 2.771834 4.192161 4.834553 5.012291 5.253045 1.752146 0.000000 4.409484 3.429488 2.258571 2.128615 2.887577 3.287615 1.082432 3.639233 4.526031 4.833024 5.864113 4.049636 2.638349 2.623763 2.700972 3.813761 0.000000 3.191709 4.440524 4.751205 2.757656 2.166186 3.213600 3.783189 1.097442 5.690384 2.158701 2.758703 4.515375 5.692296 5.095512 3.066883 2.520489 4.238271 0.000000 4.279019 4.746975 4.473711 2.734589 2.165201 3.798356 3.243582 1.097588 6.131395 2.157254 2.734446 4.920121 5.348210 4.661987 2.514612 3.073786 3.247533 1.763170 0.000000 4.048715 2.164806 2.813858 4.433177 5.832301 3.458558 4.107317 6.768845 1.094685 8.189549 9.226941 2.530031 2.623469 3.262133 6.358472 6.004817 4.976678 6.572955 6.874727 0.000000 2.845601 2.163702 3.492391 4.136412 5.314157 2.798270 4.365240 6.201285 1.095260 7.514897 8.549108 2.489165 3.658741 4.139725 6.037108 5.213096 5.399880 5.828754 6.559288 1.772914 0.000000 3.229775 2.173610 2.815639 3.587754 4.783625 2.742875 3.562229 5.981281 1.095705 7.245609 8.466257 3.080465 2.556810 3.731689 5.223239 4.754230 4.442449 5.925296 6.288503 1.775455 1.764592 0.000000 5.461806 6.538352 6.310470 4.130093 2.758777 5.285299 4.878236 2.162903 7.670858 1.096124 2.145397 6.957683 6.963295 6.763385 2.513715 3.085539 4.715213 3.066858 2.516128 8.557548 8.028749 7.528005 0.000000 4.671207 6.328824 6.520472 4.159975 2.780453 4.894005 5.264905 2.162339 7.337533 1.096214 2.147791 6.680589 7.245621 7.074049 3.092360 2.565626 5.457579 2.499761 3.065389 8.329979 7.457103 7.247430 1.765059 0.000000 6.715131 8.082617 8.086149 5.944035 4.688326 6.802390 6.793338 3.471396 9.306168 2.159164 1.094456 8.231654 8.912541 8.376166 4.822042 4.861120 6.751726 3.758753 3.741441 10.209955 9.480493 9.353991 2.473037 2.474248 0.000000 6.283689 7.181170 7.008147 5.170815 4.199070 6.113095 5.775604 2.783492 8.550518 2.168863 1.094746 7.230150 7.888665 7.115562 4.362309 4.743158 5.651495 3.127435 2.543544 9.337894 8.846023 8.713735 2.500906 3.066433 1.772008 0.000000 5.605720 6.988912 7.197969 5.194448 4.213604 5.775598 6.106876 2.781709 8.250678 2.168566 1.094685 6.960784 8.139861 7.411623 4.722138 4.421628 6.287043 2.567831 3.088490 9.128003 8.327240 8.471285 3.064503 2.504937 1.772014 1.774720 0.000000 2.6657978 0.4832950 0.4413296 -9.90227 -9.89080 -9.88437 -9.88425 -9.88198 -9.87266 -0.95752 -0.79252 -0.73166 -0.69993 -0.66136 -0.62084 -0.58942 -0.56539 -0.51763 -0.51115 -0.45729 -0.43141 -0.41754 -0.41655 -0.38811 -0.38151 -0.36971 -0.36321 -0.35232 -0.34704 -0.33766 -0.32703 -0.31689 -0.30836 -0.30026 -0.29442 -0.29166 -0.28156 -0.27634 -0.22751 -0.18710 -0.07097 0.02289 0.08395 0.09323 0.10069 0.10524 0.11995 0.12426 0.13062 0.13793 0.14497 0.15103 0.16119 0.16333 0.17542 0.17990 0.18405 0.19037 0.19665 0.19799 0.20280 0.21050 0.21352 0.22422 0.23873 0.24748 0.25817 0.26628 0.27430 0.28092 0.28200 0.29086 0.30650 0.31006 0.32502 0.33576 0.34538 0.36057 0.37200 0.37444 0.39701 0.40630 0.41896 0.43950 0.44431 0.45708 0.46543 0.47656 0.50245 0.50984 0.51586 0.52260 0.53200 0.54979 0.57968 0.58881 0.61928 0.66960 0.71296 0.73446 0.80053 0.82281 0.85040 0.88475 0.93221 0.94012 0.94795 0.96645 0.98229 0.99520 1.02771 1.03460 1.05780 1.07147 1.08028 1.09020 1.10039 1.12073 1.14012 1.14637 1.16053 1.21591 1.24350 1.25582 1.31092 1.32455 1.44281 1.44751 1.71072 22.38315 22.53347 22.55436 22.57648 22.62542 22.64581 22.68103 22.68836 22.69593 22.75384 41.57501 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13244 0.85923 0.97317 0.83523 1.27237 1.10673 1.02461 0.40787 0.20525 0.35599 1.17422 0.81408 0.72737 0.54172 0.88322 0.86728 0.91798 0.04592 0.02421 0.16885 1.17421 0.81420 0.72724 0.62024 0.89182 0.89188 0.92256 0.12430 0.09906 0.22440 1.17437 0.81382 0.76091 0.34274 0.90288 0.92715 0.78253 -0.07847 -0.15621 0.17093 1.17419 0.81416 0.72357 0.65420 0.86713 0.94711 0.89691 0.05757 0.24232 0.14815 1.17459 0.81363 0.79443 0.36864 0.89643 0.88306 0.71666 0.12530 0.11799 0.17185 1.17444 0.81391 0.75615 0.55852 0.88664 0.96251 0.74625 0.10548 0.18730 0.20174 1.17429 0.81423 0.72906 0.59585 0.86018 0.92875 0.87908 0.04402 0.19988 0.12997 1.17421 0.81432 0.72742 0.68754 0.88164 0.93328 0.91193 0.16804 0.23433 0.20213 1.17426 0.81427 0.72666 0.58879 0.86364 0.92501 0.88764 0.05519 0.20458 0.12057 1.17422 0.81433 0.72652 0.67075 0.90301 0.92370 0.89669 0.18624 0.23052 0.17508 0.51588 0.22119 0.51393 0.24575 0.51530 0.25491 0.51636 0.27890 0.51295 0.24443 0.52252 0.21938 0.51707 0.25972 0.51855 0.28448 0.51519 0.26284 0.51225 0.24027 0.51355 0.26590 0.51969 0.28227 0.51886 0.27174 0.51606 0.26532 0.51567 0.27437 0.51523 0.26852 -0.5240 3.3300 -0.2436 3.3798 -62.3084 -72.1632 -66.7712 -2.9851 2.1090 0.3815 4.7726 -5.0822 0.3097 -2.9851 2.1090 0.3815 -33.9128 16.4458 0.4573 -1.2146 0.4935 1.7890 -9.4803 -2.1888 0.6691 0.2521 -2918.7007 -465.6556 -214.1566 -5.7746 40.0260 -10.0937 3.7295 17.2429 -0.3014 -558.4499 -525.7481 -106.8939 0.5343 4.4647 0.2435 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,5,3,7,2,4,6,1/CRV:7.3,9.3,10.3,11.1/rA:27O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s4;s5;s2;s8;s10;s2;s3;s3;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.499570 0.000000 3.677516 1.555971 0.000000 2.458042 2.473118 2.418358 0.000000 3.048035 3.913958 3.891683 1.507174 0.000000 1.263093 1.547267 2.451428 1.494247 2.626904 0.000000 3.537320 2.434255 1.520096 1.369172 2.600384 2.325411 0.000000 3.487977 4.628092 4.761498 2.547682 1.554766 3.330143 3.586103 0.000000 3.056112 1.544843 2.619129 3.657876 5.000320 2.559179 3.648573 5.878152 0.000000 4.664964 6.106647 6.229931 3.919469 2.575853 4.719506 4.952778 1.545063 7.264679 0.000000 5.598193 7.074730 7.276113 5.118049 3.956842 5.755571 6.099814 2.570697 8.306477 1.543836 0.000000 2.851123 1.108828 2.197147 3.130758 4.486442 2.148752 3.115566 4.866430 2.167105 6.380320 7.138243 0.000000 4.345874 2.214979 1.108617 3.149339 4.554921 3.188680 2.175763 5.630020 2.648114 7.029054 8.181373 2.998354 0.000000 4.452760 2.231296 1.107394 3.193589 4.598434 3.261656 2.182417 5.227973 3.327064 6.726743 7.618371 2.369504 1.771512 0.000000 4.090121 4.617540 4.248169 2.158864 1.107295 3.523331 2.777517 2.189271 5.691174 2.813881 4.248003 5.263189 4.772644 4.907778 0.000000 2.851188 4.241909 4.476949 2.137816 1.108361 2.809064 3.351594 2.169383 5.053011 2.777177 4.219807 4.901805 5.016107 5.326204 1.787622 0.000000 4.553734 3.485884 2.298172 2.184880 2.955597 3.384988 1.096531 3.915393 4.638560 5.115641 6.269276 4.113295 2.690567 2.672847 2.711460 3.810618 0.000000 2.874387 4.344721 4.818004 2.760893 2.181371 3.014257 3.923178 1.107128 5.531670 2.180222 2.811158 4.423761 5.751717 5.274479 3.096053 2.513571 4.494048 0.000000 4.117945 4.740740 4.640620 2.801912 2.188320 3.710380 3.478588 1.108954 6.149170 2.183527 2.799267 4.846108 5.577141 4.885515 2.537147 3.087898 3.641977 1.780964 0.000000 4.081503 2.199396 2.947524 4.527202 5.948617 3.522157 4.261414 6.787211 1.104935 8.225657 9.220397 2.499159 2.795179 3.369825 6.581226 6.092818 5.162098 6.445046 6.939785 0.000000 2.774699 2.184836 3.556229 4.112863 5.290727 2.760552 4.412213 6.027975 1.104164 7.340225 8.302737 2.523399 3.721719 4.237148 6.117903 5.182698 5.463719 5.509020 6.420976 1.794657 0.000000 3.375094 2.196347 2.845935 3.694319 4.933764 2.861615 3.655388 6.046950 1.105737 7.337115 8.526294 3.095386 2.544432 3.746110 5.494360 4.865638 4.539657 5.843791 6.407317 1.790796 1.786924 0.000000 5.398620 6.582630 6.463891 4.212137 2.794731 5.269953 5.051680 2.180812 7.755707 1.109694 2.182765 6.954885 7.175135 6.951592 2.576204 3.093023 4.983609 3.094893 2.543997 8.695760 7.954830 7.721252 0.000000 4.524003 6.301926 6.592037 4.189180 2.800791 4.806557 5.369943 2.175746 7.278189 1.108908 2.182269 6.660485 7.314973 7.225521 3.143811 2.542663 5.639932 2.520815 3.094136 8.306698 7.240618 7.267896 1.776224 0.000000 6.506170 8.094974 8.282475 6.054475 4.773897 6.726765 7.047388 3.535124 9.279541 2.203714 1.105590 8.203864 9.147255 8.660503 4.937460 4.903481 7.152729 3.824348 3.818154 10.224687 9.250355 9.438202 2.530598 2.530979 0.000000 6.052869 7.195412 7.242130 5.290103 4.279496 6.027704 6.078118 2.837852 8.545770 2.198232 1.106462 7.172953 8.187886 7.433117 4.463811 4.786623 6.138807 3.180483 2.613277 9.379887 8.637247 8.828241 2.549065 3.108625 1.787617 0.000000 5.283636 6.939015 7.358051 5.271879 4.282916 5.625354 6.346821 2.834235 8.113074 2.196744 1.106206 6.887780 8.311743 7.692408 4.814617 4.447834 6.685543 2.623056 3.155115 9.019203 7.981281 8.432519 3.108092 2.545874 1.787278 1.785978 0.000000 2.4610749 0.4826568 0.4346618 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4534 LenP2D= 15568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.20D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.932693598249 -465.041243797844 -0.108550199595 -465.140641617967 -0.099397820123 -463.966757264838 1.173884353129 -465.085774728813 -1.119017463974 -465.235522040917 -0.149747312105 -465.237514010892 -0.001991969975 -465.237809440825 -0.000295429933 -465.237923837330 -0.000114396505 -465.238032768668 -0.000108931338 -465.238032228524 0.000000540144 -465.238033003902 -0.000000775379 -465.238033024496 -0.000000020594 -465.238033036882 -0.000000012386 -465.238033038448 -0.000000001566 -465.238033038465 -0.000000000017 -465.238033038471 -0.000000000006 -465.238033038 17 4.636143673091e+02 -2.295531891398e+03 7.600880555600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06152386e-01 1.31012748e+00 -9.58309602e-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 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 0.010403842 -0.064640811 0.004306504 -0.003503969 0.010338348 0.003565211 -0.001192292 0.006480406 -0.008635124 -0.005523202 -0.012963497 0.000222001 0.003388086 0.003002190 0.005728071 0.005497480 0.019375863 -0.003584638 -0.000837632 0.034608636 0.001835482 0.001918907 -0.002754579 0.003408956 -0.006984322 -0.008288944 -0.000571715 -0.001693240 -0.000111375 -0.003229516 0.005668299 -0.001049683 0.000047262 -0.001108822 -0.003241790 -0.005944826 -0.006594422 0.003207133 0.002966040 -0.003423433 0.007729505 -0.004592236 0.003107178 0.005736504 0.003550466 -0.000208786 -0.007543241 0.000658346 0.002217043 0.010752498 0.002141579 -0.001930844 -0.004749490 -0.004014510 -0.000835153 0.006000456 -0.003772673 -0.006066679 0.002593052 -0.001866303 -0.000366298 -0.006175432 -0.000409797 0.000521986 0.002149522 0.006036515 0.000455537 0.005397482 0.006501624 -0.000829313 -0.005812122 0.005188020 0.007970142 -0.000962867 0.000399967 0.000613253 0.005778405 -0.004642419 -0.000663343 -0.004856170 -0.005292285 0.064640811 0.009673367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.249668793768 -465.249702761028 -0.000033967260 -465.249702554921 0.000000206108 -465.249702834450 -0.000000279529 -465.249702888379 -0.000000053929 -465.249702892102 -0.000000003723 -465.249702892605 -0.000000000503 -465.249702892621 -0.000000000016 -465.249702892623 -0.000000000001 -465.249702893 9 4.627650005413e+02 -2.277155510000e+03 7.514451152310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 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 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 -18.744904 -9.974343 -9.923350 -9.915040 -9.912511 -9.911252 -9.897202 -9.888527 -9.886678 -9.886570 -9.876963 -0.937750 -0.780325 -0.721954 -0.690699 -0.655810 -0.617787 -0.587031 -0.561883 -0.512790 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1.871221 1.647808 2.724495 2.206090 1.740805 2.467335 2.236760 2.060194 2.685563 2.637825 2.803105 3.055957 2.867494 3.098324 3.014991 3.056456 2.975818 3.030565 2.517531 3.016255 2.877368 2.660979 2.635362 2.611196 2.606285 2.593198 2.654679 2.615440 2.573721 2.545391 2.619713 2.862309 2.679931 2.695674 2.843274 2.784551 5.195262 57.413288 57.416648 57.408428 57.412186 57.403784 57.394166 57.385462 57.374862 57.379608 57.388153 105.842943 4.627650005413D+02 PT1013.900S 2017-06-14T02:50:19.000+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 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 -0.172886 -0.164850 -0.489902 0.359351 -0.525307 -0.062582 -0.392944 -0.355309 -0.734840 -0.360620 -0.701049 0.262926 0.240321 0.229782 0.204743 0.242618 0.258094 0.223213 0.196970 0.221973 0.247486 0.220549 0.198037 0.209404 0.218614 0.209958 0.216250 0.00000 -9.91125 -9.89720 -9.88853 -9.88668 -9.88657 -9.87696 -0.93775 -0.78032 -0.72195 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22.62112 22.63494 22.66428 22.67397 22.67980 22.72152 41.56644 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 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 -18.74490 -9.97434 -9.92335 -9.91504 -9.91251 -9.91125 -9.89720 -9.88853 -9.88668 -9.88657 -9.87696 -0.93775 -0.78032 -0.72195 -0.69070 -0.65581 -0.61779 -0.58703 -0.56188 -0.51279 -0.50805 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85915 0.97682 0.85696 1.26110 1.07845 1.02842 0.41398 0.22642 0.36957 1.17431 0.81409 0.72437 0.57519 0.86594 0.85136 0.91064 0.05440 0.02220 0.16864 1.17427 0.81423 0.72557 0.64217 0.88384 0.88061 0.91068 0.13215 0.10855 0.20893 1.17445 0.81389 0.75943 0.38451 0.89372 0.90293 0.77540 -0.07779 -0.16389 0.16927 1.17425 0.81417 0.72209 0.67409 0.85483 0.93634 0.88915 0.06344 0.23403 0.15255 1.17468 0.81369 0.79084 0.40413 0.88105 0.86615 0.70198 0.11845 0.10314 0.17593 1.17450 0.81398 0.75632 0.58723 0.87470 0.94338 0.73987 0.10154 0.18524 0.21466 1.17432 0.81425 0.72669 0.61345 0.85308 0.92442 0.87026 0.04792 0.20183 0.13033 1.17425 0.81435 0.72591 0.69790 0.87641 0.91835 0.90972 0.17080 0.21944 0.21399 1.17431 0.81430 0.72500 0.60683 0.85547 0.91539 0.87932 0.06123 0.18769 0.12614 1.17426 0.81436 0.72477 0.68579 0.89559 0.91623 0.88770 0.18999 0.23078 0.17705 0.51055 0.24090 0.50817 0.25786 0.51010 0.25963 0.51270 0.28258 0.50837 0.26781 0.51463 0.23211 0.51245 0.25867 0.51377 0.29170 0.51105 0.27134 0.50774 0.24311 0.50986 0.27335 0.51434 0.29401 0.51369 0.28494 0.51135 0.27307 0.51100 0.28079 0.51056 0.27406 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 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 -0.203397 -0.161143 -0.481005 0.368081 -0.514945 -0.030029 -0.391416 -0.356549 -0.721139 -0.345675 -0.696529 0.248556 0.233970 0.230272 0.204720 0.223815 0.253260 0.228885 0.194531 0.217613 0.249143 0.216789 0.191650 0.201370 0.215580 0.208210 0.215382 0.00000 -3.37990306e-01 1.33699391e+00 -3.76929446e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8591 3.3983 -0.0096 3.5052 -62.0832 -71.3060 -67.2516 -2.7116 1.8349 0.0834 4.7971 -4.4257 -0.3713 -2.7116 1.8349 0.0834 -36.2696 11.5729 0.5376 -5.2524 -0.9298 0.5986 -9.8165 -3.4581 2.7587 0.4773 -2922.9513 -495.4100 -223.7498 22.8536 33.1586 19.3137 -17.7212 14.8493 -25.4762 -566.5650 -528.3655 -114.8721 -9.2852 3.9080 10.3296 0 -465.2497029 4.164E-9 2.178E-5 3.5665113,-3.2904317,-0.2760795,-2.0159812,1.3642344,0.0619771 C01 [X(C10H16O1)] -0.3379903 1.3369939 -0.0037693 @ 0.000011442 -0.000055725 -0.000013246 0.000054018 0.000036989 -0.000025135 -0.000006969 -0.000057189 -0.000018142 -0.000025990 -0.000049064 -0.000017531 0.000004594 -0.000025932 0.000056282 0.000004454 0.000106752 0.000006878 -0.000015685 0.000018424 0.000025977 0.000000299 0.000000955 -0.000030148 -0.000028313 -0.000029135 0.000016177 0.000009017 -0.000002086 -0.000011080 -0.000002845 0.000006991 0.000011875 -0.000009585 -0.000015221 0.000010489 0.000005179 0.000006450 0.000006463 -0.000006292 0.000007028 0.000013062 -0.000002468 -0.000003124 -0.000008106 -0.000009260 0.000010988 -0.000022287 -0.000004125 -0.000007564 0.000004946 0.000001855 0.000011770 0.000010899 -0.000000918 0.000002157 0.000010790 0.000009796 0.000002902 -0.000005806 0.000005939 0.000004153 -0.000012780 0.000002443 -0.000010223 -0.000010647 -0.000003565 0.000002108 0.000005199 0.000002682 0.000006600 -0.000004027 -0.000002529 0.000006645 -0.000003811 0.000000295 0.000008605 0.000007105 0.000006532 0.000015746 -0.000003397 136.1064 AuxInfo=1/0/N:11,9,10,8,5,3,7,2,4,6,1/CRV:7.3,9.3,10.3,11.1/rA:27O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s4;s5;s2;s8;s10;s2;s3;s3;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000085824 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,8,5,3,7,2,4,6,1/CRV:7.3,9.3,10.3,11.1/rA:27O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s4;s5;s2;s8;s10;s2;s3;s3;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19065.inp" -scrdir="/scratch/" chk=000085824-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000085824 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 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 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 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 (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| 0.000163 0.000048 0.088323 0.033180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.853311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.6956655379 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,5,3,7,2,4,6,1/CRV:7.3,9.3,10.3,11.1/rA:27O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s4;s5;s2;s8;s10;s2;s3;s3;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.499570 0.000000 3.677517 1.555972 0.000000 2.458042 2.473118 2.418358 0.000000 3.048036 3.913958 3.891684 1.507174 0.000000 1.263093 1.547266 2.451428 1.494248 2.626904 0.000000 3.537320 2.434255 1.520096 1.369172 2.600384 2.325412 0.000000 3.487977 4.628092 4.761499 2.547682 1.554766 3.330144 3.586103 0.000000 3.056112 1.544843 2.619129 3.657876 5.000320 2.559179 3.648574 5.878152 0.000000 4.664965 6.106647 6.229931 3.919469 2.575853 4.719506 4.952778 1.545063 7.264679 0.000000 5.598194 7.074730 7.276114 5.118049 3.956842 5.755572 6.099814 2.570698 8.306477 1.543836 0.000000 2.851123 1.108828 2.197147 3.130758 4.486443 2.148753 3.115566 4.866430 2.167105 6.380321 7.138244 0.000000 4.345874 2.214979 1.108617 3.149339 4.554921 3.188681 2.175764 5.630020 2.648114 7.029054 8.181374 2.998354 0.000000 4.452761 2.231297 1.107393 3.193589 4.598434 3.261656 2.182417 5.227972 3.327065 6.726743 7.618371 2.369504 1.771513 0.000000 4.090121 4.617540 4.248169 2.158864 1.107295 3.523332 2.777516 2.189271 5.691174 2.813881 4.248003 5.263189 4.772644 4.907777 0.000000 2.851188 4.241908 4.476949 2.137815 1.108361 2.809064 3.351594 2.169382 5.053011 2.777178 4.219807 4.901805 5.016107 5.326204 1.787623 0.000000 4.553734 3.485884 2.298172 2.184879 2.955598 3.384988 1.096531 3.915394 4.638560 5.115641 6.269276 4.113295 2.690567 2.672846 2.711460 3.810618 0.000000 2.874388 4.344721 4.818004 2.760893 2.181370 3.014258 3.923178 1.107128 5.531670 2.180222 2.811158 4.423761 5.751718 5.274478 3.096052 2.513571 4.494048 0.000000 4.117945 4.740740 4.640620 2.801912 2.188320 3.710380 3.478587 1.108955 6.149169 2.183527 2.799267 4.846109 5.577142 4.885514 2.537146 3.087897 3.641978 1.780964 0.000000 4.081503 2.199397 2.947524 4.527202 5.948617 3.522157 4.261414 6.787212 1.104935 8.225657 9.220397 2.499159 2.795178 3.369825 6.581226 6.092817 5.162098 6.445046 6.939785 0.000000 2.774699 2.184836 3.556230 4.112864 5.290727 2.760551 4.412213 6.027975 1.104164 7.340225 8.302737 2.523399 3.721718 4.237148 6.117903 5.182698 5.463719 5.509020 6.420976 1.794657 0.000000 3.375093 2.196347 2.845935 3.694319 4.933764 2.861615 3.655389 6.046949 1.105737 7.337115 8.526294 3.095386 2.544432 3.746110 5.494360 4.865637 4.539657 5.843791 6.407317 1.790796 1.786924 0.000000 5.398621 6.582630 6.463891 4.212136 2.794731 5.269953 5.051679 2.180812 7.755706 1.109694 2.182766 6.954885 7.175135 6.951591 2.576203 3.093023 4.983609 3.094893 2.543996 8.695760 7.954830 7.721252 0.000000 4.524004 6.301927 6.592038 4.189180 2.800791 4.806558 5.369944 2.175746 7.278189 1.108909 2.182270 6.660486 7.314973 7.225521 3.143812 2.542664 5.639933 2.520815 3.094136 8.306699 7.240619 7.267896 1.776224 0.000000 6.506171 8.094974 8.282475 6.054475 4.773896 6.726766 7.047388 3.535124 9.279541 2.203714 1.105590 8.203865 9.147255 8.660503 4.937460 4.903481 7.152729 3.824348 3.818154 10.224687 9.250356 9.438202 2.530598 2.530979 0.000000 6.052870 7.195412 7.242131 5.290104 4.279497 6.027704 6.078118 2.837853 8.545770 2.198233 1.106462 7.172954 8.187886 7.433117 4.463811 4.786623 6.138808 3.180483 2.613277 9.379888 8.637247 8.828241 2.549066 3.108626 1.787617 0.000000 5.283636 6.939015 7.358051 5.271880 4.282916 5.625355 6.346821 2.834235 8.113074 2.196744 1.106206 6.887780 8.311744 7.692408 4.814617 4.447835 6.685543 2.623056 3.155116 9.019204 7.981282 8.432519 3.108093 2.545874 1.787278 1.785979 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,5,3,7,2,4,6,1/CRV:7.3,9.3,10.3,11.1/rA:27O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s4;s5;s2;s8;s10;s2;s3;s3;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4610742 0.4826568 0.4346618 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= 4851 NPrTT= 24150 LenC2= 4534 LenP2D= 15568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.20D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.962830036425 -465.060935732812 -0.098105696387 -465.124207125058 -0.063271392246 -464.606576760662 0.517630364396 -465.204392143877 -0.597815383215 -465.244240610675 -0.039848466797 -465.249398889632 -0.005158278957 -465.249704745034 -0.000305855402 -465.249749657766 -0.000044912731 -465.249753325264 -0.000003667498 -465.249598087763 0.000155237501 -465.249598494980 -0.000000407217 -465.249598490885 0.000000004095 -465.249598502892 -0.000000012007 -465.249598505259 -0.000000002367 -465.249598505573 -0.000000000314 -465.249598505599 -0.000000000026 -465.249598505602 -0.000000000003 -465.249598506 18 4.627654272710e+02 -2.277156298529e+03 7.514456072149e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016718. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 2.05D+02 9.83D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 2.92D+01 1.25D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 7.97D-02 3.80D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 2.49D-05 4.82D-04. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.18D-09 2.89D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 3.00D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.613 7.570 110.870 5.636 1.843 82.608 180.512 34.341 241.404 15.269 11.729 136.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.800S 2017-06-14T02:54:16.000+02:00 -18.74490 -9.97433 -9.92332 -9.91500 -9.91251 -9.91125 -9.89719 -9.88853 -9.88667 -9.88656 -9.87696 -0.93775 -0.78031 -0.72194 -0.69069 -0.65580 -0.61778 -0.58702 -0.56188 -0.51279 -0.50805 -0.45049 -0.42960 -0.41337 -0.41197 -0.38236 -0.37647 -0.36672 -0.35988 -0.34701 -0.34162 -0.33761 -0.32600 -0.31415 -0.30563 -0.30221 -0.29349 -0.28806 -0.27963 -0.27363 -0.22775 -0.19178 -0.08266 0.01401 0.08389 0.08839 0.09682 0.10130 0.11405 0.12151 0.12877 0.13193 0.14114 0.14859 0.15818 0.15998 0.16818 0.17210 0.18231 0.18538 0.18672 0.19163 0.19574 0.20354 0.21206 0.22171 0.23014 0.23944 0.24976 0.25972 0.27177 0.27648 0.28045 0.28605 0.29282 0.30992 0.32028 0.32605 0.33999 0.36022 0.36725 0.37857 0.38254 0.39537 0.40961 0.41151 0.43126 0.43926 0.45479 0.46306 0.48666 0.49522 0.50305 0.51039 0.52293 0.54636 0.55602 0.56426 0.62035 0.68092 0.69172 0.72076 0.78625 0.82008 0.83862 0.87977 0.92609 0.93128 0.93745 0.96524 0.97769 0.99441 1.02526 1.03584 1.05155 1.06177 1.06862 1.07996 1.09377 1.11068 1.12467 1.13331 1.14760 1.20081 1.22131 1.24884 1.29201 1.30992 1.43775 1.44057 1.70553 22.37477 22.53209 22.54926 22.56916 22.62113 22.63494 22.66430 22.67398 22.67982 22.72155 41.56644 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 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 -0.203374 -0.161174 -0.480996 0.368445 -0.514950 -0.030242 -0.391519 -0.356477 -0.721133 -0.345593 -0.696501 0.248557 0.233958 0.230262 0.204700 0.223799 0.253253 0.228865 0.194489 0.217622 0.249144 0.216783 0.191619 0.201344 0.215564 0.208190 0.215363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.203374 0.087383 -0.016775 0.368445 -0.086451 -0.030242 -0.138266 0.066877 -0.037584 0.047370 -0.057383 0.00000 3.69702579e-01 1.31316912e+00 2.02329239e-01 1.32612866e+02 7.56974037e+00 1.10870136e+02 5.63598994e+00 1.84253733e+00 8.26078996e+01 -34.0502 -11.1081 -9.3498 -0.0008 -0.0006 -0.0006 26.2406 43.8037 58.1211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7410 43.6335 57.8141 86.1722 104.4687 208.1823 214.1445 225.5120 230.6689 244.0642 277.8161 321.1630 383.1417 469.7384 516.5316 576.4859 677.8291 703.7412 730.5783 764.9612 788.6930 819.9874 879.8800 895.3760 909.2731 931.1379 953.3742 1001.6890 1013.6852 1045.7066 1069.7345 1083.0002 1103.5601 1108.8012 1118.8876 1171.0526 1202.9558 1212.0643 1244.0185 1258.7942 1272.1035 1279.7898 1289.1815 1296.7862 1320.5199 1340.8846 1347.1963 1385.4421 1385.5008 1454.3563 1455.4912 1465.8541 1473.1474 1474.7722 1476.2025 1480.3678 1485.9884 1615.3996 1641.5863 2962.4565 2970.4976 2972.4428 2977.8671 2980.2263 2982.0809 2989.9481 3006.8400 3025.1996 3026.1331 3052.4782 3069.7898 3072.0770 3078.1684 3089.8739 3139.5495 2.4202 3.7059 2.0708 3.0743 2.2896 2.2354 1.6033 1.1798 1.6847 2.7679 3.2339 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