Gaussian 09 GINC-KIMIK2123 CBGUSER 000064685 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:10,11,9,8,6,7,4,5,3,2,1/E:(1,2)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22728.inp" -scrdir="/scratch/" chk=000064685.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064685 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 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 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 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 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 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 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 5 29 3 5 6 9 4 10 11 7 8 12 7 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4171 0.972 1.559 1.5587 1.555 1.5173 1.5521 1.5419 1.5422 1.548 1.5451 1.0926 1.54 1.0954 1.538 1.0957 1.0947 1.0952 1.0954 1.0951 1.095 1.0948 1.0952 1.0948 1.0963 1.0959 1.0917 1.0963 1.0919 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 5 3 3 3 5 5 6 2 2 2 4 4 10 3 3 3 7 7 8 1 1 1 2 2 7 2 2 2 8 8 14 4 4 4 5 5 16 4 4 4 6 6 18 2 2 2 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 5 6 9 6 9 9 4 10 11 10 11 11 7 8 12 8 12 12 2 7 13 7 13 13 8 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.5252 102.3383 102.7385 116.892 107.7862 113.3513 112.6093 91.4089 115.6642 115.5012 114.0976 114.036 106.0641 103.7828 103.498 115.6993 106.328 113.2161 113.2419 113.434 110.706 107.3141 102.7922 112.1246 110.4829 102.7925 112.0094 113.238 110.64 111.615 106.6341 102.7244 112.6092 110.3906 113.0992 110.4961 107.5216 102.8761 112.5158 111.5134 111.7502 110.8471 107.3866 111.3462 111.0446 111.2867 107.528 107.7584 107.6962 110.2701 110.6238 114.7204 107.6484 106.5499 106.6982 110.2844 114.6494 110.6446 106.6702 107.6359 106.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 29 29 29 5 5 5 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 3 3 3 8 8 8 12 12 12 3 3 3 7 7 7 12 12 12 1 1 1 2 2 2 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 7 13 4 10 11 4 10 11 4 10 11 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 7 8 12 7 8 12 7 8 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 4 16 17 4 16 17 4 16 17 4 18 19 4 18 19 4 18 19 -61.9885 -176.938 62.4194 56.1232 -61.5829 173.7133 -55.5941 -173.3001 61.996 -179.4142 62.8798 -61.8241 -157.4684 -37.8923 80.7713 -49.577 69.9991 -171.3372 75.7514 -164.6725 -46.0089 36.6355 -82.1584 157.2054 -70.9779 170.2281 49.592 163.2533 44.4594 -76.1767 58.8532 178.6437 -61.3928 177.5335 -62.676 57.2875 -59.7685 60.0221 179.9856 -55.3574 55.5326 179.9971 63.6935 174.5836 -60.952 -174.2074 -63.3173 61.1471 170.6286 -70.4039 50.3426 66.4589 -174.5737 -53.8272 -59.92 59.0475 179.794 -169.2683 -48.8643 71.7574 -65.2306 55.1734 175.7952 61.1856 -178.4104 -57.7886 34.6775 156.6642 -83.1552 -74.1242 47.8625 168.0431 160.9101 -77.1032 43.0775 -35.7812 -156.1952 83.0676 73.2223 -47.1917 -167.9289 -161.8279 77.7581 -42.9791 123.5453 1.8915 -118.6966 2.0924 -119.5614 119.8505 -117.715 120.6311 0.0431 -0.6712 120.2677 -119.9843 119.0765 -119.9845 -0.2365 -122.3505 -1.4115 118.3365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5181 LenP2D= 18609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.19D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00236 0.00372 0.00522 0.00715 0.00803 0.02057 0.02442 0.02872 0.03021 0.03545 0.03744 0.04096 0.04420 0.04839 0.04964 0.05131 0.05153 0.05203 0.05212 0.05416 0.05495 0.05540 0.05604 0.05645 0.05697 0.05951 0.06171 0.06719 0.06750 0.06803 0.07085 0.07658 0.07935 0.09049 0.09381 0.10615 0.11201 0.12024 0.13276 0.15767 0.15949 0.16000 0.16000 0.16000 0.16003 0.16029 0.16186 0.16368 0.17007 0.17760 0.21281 0.23555 0.25307 0.25748 0.25886 0.27759 0.28068 0.28526 0.29098 0.29373 0.30929 0.34005 0.34094 0.34120 0.34134 0.34160 0.34195 0.34221 0.34232 0.34245 0.34256 0.34271 0.34320 0.34398 0.34528 0.34580 0.34864 0.35771 0.42948 0.53071 RFO step: Lambda=-1.17757416D-06. 1 2 3 0.00133521 0.00000157 0.00000000 0.00000171 0.00000091 0.00000091 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 R30 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 A57 A58 A59 A60 A61 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.78786 1.87255 3.00390 2.96674 2.95543 2.89460 2.97556 2.93088 2.92499 2.94642 2.94152 2.08570 2.94442 2.09772 2.96779 2.08807 2.08569 2.08565 2.08538 2.08686 2.08760 2.08941 2.09470 2.09236 2.09098 2.09156 2.08352 2.09179 2.08256 2.09136 1.89596 1.75395 1.78462 2.05131 1.85882 1.98874 1.99703 1.62268 2.00884 1.98423 1.98659 1.99328 1.86593 1.79306 1.79106 2.00970 1.86480 1.98988 1.99280 2.00336 1.89916 1.89260 1.81086 1.90548 1.95274 1.81827 1.93388 1.92111 1.95742 1.95186 1.88164 1.80477 1.95396 1.96460 1.91031 1.95149 1.87889 1.79093 1.94513 1.94760 1.95718 1.95087 1.87342 1.94342 1.94240 1.95125 1.86293 1.88286 1.87702 1.91573 1.93216 1.98792 1.87086 1.87265 1.87994 1.92240 1.97816 1.92937 1.87948 1.87210 1.87842 -1.19000 3.07349 0.94567 0.98082 -1.08034 3.04220 -0.93248 -2.99364 1.12890 -3.13470 1.08732 -1.07333 -2.73833 -0.66833 1.41615 -0.88378 1.18621 -3.01248 1.33476 -2.87843 -0.79394 0.56956 -1.53876 2.66478 -1.26292 2.91193 0.83229 2.80666 0.69833 -1.38131 1.04392 3.12016 -1.06364 3.08847 -1.11847 0.98091 -1.04990 1.02634 3.12572 -0.95722 0.97654 -3.13082 1.12249 3.05625 -1.05111 -3.01100 -1.07724 1.09859 3.11796 -1.10336 1.01809 1.27439 -2.94693 -0.82549 -0.94330 1.11857 -3.04317 -2.92690 -0.82006 1.29046 -1.09379 1.01305 3.12357 1.11993 -3.05642 -0.94590 0.57886 2.63351 -1.53023 -1.29921 0.75544 2.87489 2.76545 -1.46308 0.65637 -0.66181 -2.75944 1.42957 1.21768 -0.87995 -2.97413 -2.84871 1.33684 -0.75734 2.20082 0.11590 -1.96442 0.06037 -2.02455 2.17832 -1.99152 2.20675 0.12644 0.04976 2.13903 -2.03934 2.14227 -2.05165 0.05317 -2.02460 0.06466 2.16948 -0.00050 0.00007 -0.00012 0.00018 0.00000 0.00005 0.00002 0.00008 -0.00002 0.00004 0.00003 0.00006 0.00014 0.00014 -0.00001 0.00013 0.00001 0.00001 0.00007 0.00005 0.00006 0.00007 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00010 0.00005 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00005 -0.00005 0.00000 0.00002 -0.00008 0.00004 0.00003 -0.00008 0.00003 0.00003 -0.00003 0.00002 0.00002 0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00004 -0.00005 0.00001 0.00005 0.00002 0.00003 0.00001 -0.00007 0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00006 0.00005 0.00004 0.00001 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00005 -0.00007 -0.00004 -0.00007 -0.00009 0.00000 -0.00003 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 0.00001 0.00003 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00063 -0.00018 -0.00021 0.00015 -0.00003 0.00027 0.00005 0.00017 -0.00006 0.00022 0.00012 0.00001 0.00008 0.00011 0.00015 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00013 0.00000 0.00000 0.00007 0.00002 0.00001 0.00004 -0.00001 0.00010 0.00004 0.00054 0.00047 -0.00017 0.00009 0.00002 -0.00007 -0.00027 -0.00009 0.00004 0.00028 0.00034 -0.00043 -0.00013 0.00035 -0.00034 0.00032 0.00016 -0.00020 -0.00025 -0.00017 0.00028 0.00044 -0.00013 0.00019 -0.00069 -0.00004 -0.00039 0.00073 -0.00028 0.00042 -0.00040 -0.00003 0.00032 -0.00050 0.00099 -0.00054 -0.00019 -0.00013 -0.00007 0.00016 0.00010 0.00000 -0.00005 -0.00001 -0.00001 0.00010 0.00005 -0.00009 -0.00004 0.00010 0.00006 0.00017 0.00002 -0.00010 -0.00026 -0.00009 0.00009 0.00013 -0.00017 0.00013 -0.00009 0.00174 0.00181 0.00221 -0.00037 -0.00072 -0.00082 -0.00048 -0.00083 -0.00093 -0.00005 -0.00041 -0.00050 -0.00003 0.00014 -0.00064 -0.00004 0.00013 -0.00065 -0.00042 -0.00025 -0.00103 0.00010 0.00066 0.00094 -0.00035 0.00020 0.00048 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2.93102 2.92493 2.94656 2.94169 2.08587 2.94487 2.09807 2.96796 2.08842 2.08567 2.08562 2.08562 2.08696 2.08777 2.08956 2.09479 2.09252 2.09109 2.09166 2.08373 2.09187 2.08280 2.09147 1.89653 1.75442 1.78420 2.05143 1.85907 1.98876 1.99666 1.62299 2.00870 1.98454 1.98703 1.99233 1.86596 1.79345 1.79038 2.01017 1.86466 1.98974 1.99285 2.00345 1.89998 1.89298 1.81067 1.90518 1.95187 1.81816 1.93357 1.92146 1.95725 1.95218 1.88155 1.80479 1.95419 1.96394 1.91116 1.95103 1.87896 1.79103 1.94467 1.94773 1.95719 1.95077 1.87371 1.94315 1.94209 1.95136 1.86327 1.88282 1.87721 1.91587 1.93181 1.98804 1.87099 1.87272 1.87984 1.92217 1.97799 1.92967 1.87946 1.87233 1.87832 -1.19340 3.06972 0.94222 0.98027 -1.08153 3.04082 -0.93332 -2.99512 1.12723 -3.13481 1.08658 -1.07425 -2.73908 -0.66816 1.41508 -0.88475 1.18617 -3.01377 1.33353 -2.87873 -0.79550 0.57016 -1.53775 2.66588 -1.26276 2.91251 0.83295 2.80686 0.69895 -1.38061 1.04200 3.11829 -1.06540 3.08730 -1.11959 0.97990 -1.05101 1.02528 3.12477 -0.95649 0.97703 -3.13049 1.12336 3.05688 -1.05064 -3.01051 -1.07699 1.09868 3.11582 -1.10546 1.01566 1.27167 -2.94961 -0.82849 -0.94511 1.11679 -3.04527 -2.92808 -0.82154 1.28895 -1.09495 1.01159 3.12208 1.11869 -3.05796 -0.94747 0.57814 2.63391 -1.53006 -1.29930 0.75647 2.87569 2.76551 -1.46191 0.65731 -0.66164 -2.75912 1.42974 1.21797 -0.87951 -2.97383 -2.84868 1.33703 -0.75730 2.20142 0.11582 -1.96484 0.06056 -2.02504 2.17749 -1.99044 2.20715 0.12649 0.04946 2.13825 -2.03981 2.14145 -2.05295 0.05218 -2.02542 0.06337 2.16849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000054 0.007001 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.781970e-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 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 5 29 3 5 6 9 4 10 11 7 8 12 7 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4753 0.9909 1.5896 1.5699 1.5639 1.5318 1.5746 1.551 1.5478 1.5592 1.5566 1.1037 1.5581 1.1101 1.5705 1.105 1.1037 1.1037 1.1035 1.1043 1.1047 1.1057 1.1085 1.1072 1.1065 1.1068 1.1026 1.1069 1.102 1.1067 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A57 A58 A59 A60 A61 5 3 3 3 5 5 6 2 2 2 4 4 10 3 3 3 7 7 8 1 1 1 2 2 7 2 2 2 8 8 14 4 4 4 5 5 16 4 4 4 6 6 18 2 2 2 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 5 6 9 6 9 9 4 10 11 10 11 11 7 8 12 8 12 12 2 7 13 7 13 13 8 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.6308 100.4939 102.2515 117.5311 106.5025 113.9465 114.4215 92.9724 115.098 113.6879 113.823 114.2066 106.91 102.7347 102.6199 115.1471 106.845 114.0116 114.1793 114.7843 108.814 108.4382 103.7545 109.1759 111.8836 104.179 110.803 110.0715 112.1517 111.8333 107.81 103.4055 111.9537 112.5635 109.4529 111.8123 107.6524 102.6129 111.4477 111.589 112.1382 111.7764 107.3391 111.3499 111.291 111.7982 106.738 107.8798 107.5452 109.7633 110.7049 113.8993 107.1923 107.2948 107.7129 110.1452 113.3404 110.545 107.6865 107.2633 107.6253 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 29 29 29 5 5 5 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 3 3 3 8 8 8 12 12 12 3 3 3 7 7 7 12 12 12 1 1 1 2 2 2 13 13 13 2 2 2 14 14 14 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 7 13 4 10 11 4 10 11 4 10 11 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 7 8 12 7 8 12 7 8 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 4 16 17 4 16 17 4 16 17 4 18 19 4 18 19 4 18 -68.1819 176.0978 54.1831 56.1969 -61.8989 174.305 -53.4269 -171.5227 64.6812 -179.6052 62.299 -61.497 -156.8949 -38.2927 81.1396 -50.6371 67.9651 -172.6026 76.4762 -164.9216 -45.4893 32.6336 -88.1647 152.6807 -72.3602 166.8415 47.6869 160.8099 40.0116 -79.143 59.8123 178.7722 -60.942 176.9564 -64.0837 56.202 -60.1549 58.805 179.0907 -54.8445 55.9518 -179.3827 64.3139 175.1102 -60.2243 -172.5174 -61.7211 62.9444 178.6458 -63.218 58.332 73.0169 -168.8469 -47.2969 -54.047 64.0892 -174.3608 -167.6991 -46.9858 73.9378 -62.6697 58.0436 178.9672 64.167 -175.1197 -54.1961 33.1662 150.8891 -87.6755 -74.4392 43.2836 164.7191 158.4487 -83.8285 37.607 -37.9187 -158.104 81.9084 69.7679 -50.4174 -170.405 -163.2193 76.5954 -43.3922 126.0977 6.6404 -112.5527 3.4591 -115.9982 124.8087 -114.1054 126.4373 7.2442 2.8511 122.5571 -116.8457 122.743 -117.551 3.0462 -116.0011 3.7049 -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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 136.1064 AuxInfo=1/0/N:10,11,9,8,6,7,4,5,3,2,1/E:(1,2)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488932 0.000000 3.700981 1.558961 0.000000 3.453017 2.226760 1.552132 0.000000 1.417141 1.558707 2.428665 2.412037 0.000000 2.851698 1.554988 2.432573 2.410821 2.515614 0.000000 2.433724 2.421571 2.439313 1.547996 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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 28 H 1S 2S 29 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 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 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AuxInfo=1/0/N:10,11,9,8,6,7,4,5,3,2,1/E:(1,2)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565718 0.000000 3.771994 1.589594 0.000000 3.533261 2.294725 1.574601 0.000000 1.475270 1.569929 2.429099 2.446477 0.000000 2.902682 1.563944 2.455161 2.440698 2.511070 0.000000 2.467140 2.460817 2.448019 1.559180 1.558122 2.919370 0.000000 3.576754 2.472982 2.444037 1.556584 2.988180 1.570489 2.502120 0.000000 3.282274 1.531755 2.669087 3.774957 2.600586 2.602514 3.860842 3.865402 0.000000 4.426654 2.650235 1.550954 2.618710 2.954857 3.899695 2.988507 3.882303 3.283118 0.000000 5.088422 2.626709 1.547839 2.621801 3.870841 2.993411 3.883425 2.961010 3.246517 2.489537 0.000000 4.520350 3.348153 2.274764 1.103706 3.430880 3.442011 2.247160 2.246885 4.772183 2.955089 2.980140 0.000000 2.108218 2.200407 2.825585 3.175234 1.110066 3.482068 2.224709 3.992110 2.745106 2.759117 4.282250 4.024551 0.000000 3.865467 2.212317 2.939084 3.232873 3.483089 1.104962 3.962725 2.235179 2.740760 4.404266 2.918094 4.118610 4.342883 0.000000 2.414411 2.202014 3.398202 3.179310 2.635397 1.103702 3.203103 2.230221 3.018462 4.722919 4.087450 4.194561 3.649060 1.784692 0.000000 2.431674 3.175654 3.395764 2.221676 2.188894 3.184845 1.103679 2.630078 4.576910 4.086255 4.715274 2.775475 2.981674 4.270191 3.165691 0.000000 3.173321 3.262050 2.949236 2.229183 2.218856 3.968157 1.103537 3.479923 4.517427 2.929129 4.405634 2.518019 2.385448 4.974321 4.284224 1.781732 0.000000 3.581428 3.260441 3.414465 2.213492 3.360416 2.234520 2.673463 1.104316 4.664704 4.739866 4.055964 2.722193 4.427158 2.972851 2.398031 2.326507 3.643127 0.000000 4.649885 3.215934 2.880011 2.215572 4.001624 2.230268 3.483764 1.104711 4.446634 4.334129 2.814387 2.529557 4.946060 2.397577 3.000440 3.647984 4.359175 1.779623 0.000000 4.269761 2.191334 2.951511 4.201083 3.561269 2.879191 4.631993 4.122674 1.105670 3.666346 2.960298 5.111283 3.775011 2.586742 3.463129 5.358327 5.322179 5.034989 4.443965 0.000000 3.062650 2.192717 3.617767 4.473855 2.905580 2.869106 4.329303 4.327561 1.108467 4.290085 4.240516 5.539922 3.100367 2.993727 2.880698 4.847198 5.057790 4.948413 4.986015 1.776835 0.000000 3.680494 2.198139 2.967506 4.216994 2.851583 3.566217 4.137018 4.648419 1.107228 3.019255 3.652525 5.125606 2.544307 3.798208 3.985012 4.979938 4.547262 5.454707 5.262048 1.788907 1.787353 0.000000 5.387368 3.593096 2.188689 2.973586 3.915361 4.637193 3.597921 4.316962 4.291165 1.106498 2.666230 2.899834 3.773674 5.073707 5.542218 4.647540 3.381570 5.167696 4.570977 4.518523 5.333544 4.052183 0.000000 4.847961 2.940611 2.200979 3.566590 3.452823 4.329769 3.880917 4.632985 3.019710 1.106808 2.765692 4.001826 3.061098 4.660930 5.135483 4.972360 3.868460 5.558685 5.039917 3.278026 4.054742 2.489695 1.781388 0.000000 4.054787 2.950200 2.237552 2.838577 2.644663 4.267341 2.625244 4.224967 3.649342 1.102554 3.488884 3.181246 2.190891 4.970036 4.900799 3.701316 2.253077 4.894588 4.874369 4.289268 4.498333 3.261881 1.779138 1.784153 0.000000 5.889961 3.570433 2.191175 2.898467 4.604628 3.872062 4.291950 3.434108 4.304253 2.757405 1.106928 2.830236 4.973799 3.850530 4.966019 5.113534 4.642869 4.451580 3.096524 4.040789 5.319670 4.598084 2.467604 3.177285 3.755070 0.000000 5.196692 2.830867 2.227541 2.909554 4.205957 2.615753 4.240647 2.638695 3.449030 3.485681 1.102043 3.338991 4.822772 2.234121 3.693221 4.880312 4.959733 3.705572 2.229495 3.011784 4.267427 4.125683 3.724338 3.765977 4.400739 1.783538 0.000000 5.551309 2.998002 2.196112 3.574711 4.331574 3.621366 4.639446 3.933835 3.080521 2.678822 1.106698 3.989890 4.540961 3.383167 4.659032 5.546689 5.091957 5.035915 3.830380 2.563003 4.118797 3.305208 2.912820 2.490110 3.741545 1.782459 1.782656 0.000000 0.990910 2.814373 4.216095 4.283511 2.022959 3.285737 3.329294 4.273499 3.037300 4.786478 5.439693 5.319837 2.329269 4.070711 2.737301 3.414360 3.969314 4.385219 5.288798 4.048979 2.544186 3.368588 5.829430 4.994505 4.452949 6.341697 5.541152 5.728511 0.000000 1.4529324 1.0842433 1.0173659 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5177 LenP2D= 18535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.29D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.114100065347 -466.195143202214 -0.081043136867 -466.426311477826 -0.231168275612 -466.430010597023 -0.003699119197 -466.432179236187 -0.002168639164 -466.432238853761 -0.000059617574 -466.432245621385 -0.000006767624 -466.432314861287 -0.000069239902 -466.432315368263 -0.000000506975 -466.432315359088 0.000000009175 -466.432315414544 -0.000000055456 -466.432315415174 -0.000000000630 -466.432315415262 -0.000000000088 -466.432315415272 -0.000000000010 -466.432315415 14 4.645724744696e+02 -2.517075386799e+03 8.701037148409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.95201515e-01 -4.89237719e-01 6.42791684e-03 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 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 1 1 -0.027237823 0.013395486 0.008251955 0.000083575 -0.018966796 0.009262148 0.004710049 0.004111827 -0.002146244 -0.001578673 0.016152554 -0.001992048 0.015895607 0.006933816 -0.003205643 -0.002475049 -0.001648053 0.000055301 0.007656272 0.003368100 -0.006856459 0.004683341 0.008589166 0.002387559 0.001227988 -0.001280852 -0.002903910 -0.002193564 -0.000402762 0.000222404 -0.002892366 -0.000537841 0.000941974 0.004970569 0.005301115 -0.003153087 0.006889875 -0.008563204 -0.006427429 0.003715582 -0.006072573 0.002666247 -0.006209992 -0.003028208 -0.001644001 -0.004684949 0.000786977 0.002911122 -0.000744426 0.001581173 -0.006261599 -0.003264797 0.005004483 -0.001762183 0.004826611 0.004188695 0.003097973 0.004037419 -0.001960347 0.005184138 -0.006589395 -0.004176243 0.004387165 0.001072809 -0.005419184 -0.006397883 0.005521371 0.003418553 -0.001165144 0.003318808 -0.006168407 0.000860903 -0.006743237 0.000609707 -0.004045776 0.004592177 0.003242129 -0.003821508 -0.003424473 0.002799863 0.006443878 0.002946110 -0.006396916 -0.000949654 -0.008109420 -0.014862258 0.006059800 0.027237823 0.006469521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.440167955297 -466.440254310906 -0.000086355609 -466.440254108777 0.000000202129 -466.440341256198 -0.000087147421 -466.440341623813 -0.000000367615 -466.440341681975 -0.000000058162 -466.440341804264 -0.000000122289 -466.440341804978 -0.000000000714 -466.440341805078 -0.000000000100 -466.440341805080 -0.000000000002 -466.440341805 10 4.639270927716e+02 -2.500074420660e+03 8.620548872505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.751655 -9.938058 -9.905080 -9.900199 -9.890664 -9.883365 -9.880850 -9.879925 -9.878728 -9.877167 -9.876682 -0.917628 -0.787993 -0.680567 -0.676350 -0.660993 -0.603799 -0.594759 -0.561615 -0.531934 -0.470150 -0.458766 -0.449353 -0.420692 -0.415384 -0.386250 -0.373176 -0.360703 -0.347553 -0.344430 -0.334516 -0.330126 -0.326907 -0.313601 -0.310720 -0.286408 -0.285155 -0.273418 -0.269006 -0.260691 -0.251347 -0.239317 -0.205505 0.039463 0.074703 0.079715 0.095663 0.100479 0.116454 0.121779 0.124207 0.129729 0.134670 0.139157 0.146627 0.151107 0.155769 0.160900 0.169603 0.180610 0.183214 0.187319 0.193657 0.206840 0.210916 0.221593 0.228387 0.237503 0.243787 0.263044 0.270037 0.274326 0.280019 0.301412 0.305859 0.308876 0.315641 0.327593 0.341841 0.349870 0.369934 0.377023 0.401710 0.408657 0.414273 0.425229 0.426189 0.440623 0.473850 0.480174 0.487206 0.503062 0.511590 0.522201 0.528647 0.548517 0.567421 0.598405 0.614604 0.634741 0.665094 0.710260 0.738318 0.774958 0.836817 0.845261 0.881288 0.902369 0.929530 0.965486 0.971860 1.005089 1.019607 1.039911 1.058894 1.065030 1.077283 1.094639 1.106024 1.139550 1.153692 1.175573 1.178675 1.190984 1.200456 1.241421 1.253192 1.261565 1.288038 1.309868 1.336320 1.369790 1.464497 1.516996 1.767591 22.444448 22.591144 22.621236 22.630929 22.652781 22.667249 22.691009 22.692609 22.706514 22.720496 41.545859 29.118222 15.959977 15.959986 15.958399 15.958355 15.956089 15.956577 15.957861 15.956165 15.957350 15.956101 2.517408 1.319471 1.371653 1.387892 1.405462 1.397213 1.465385 1.361225 1.443190 1.387249 1.462001 1.128844 1.118620 1.003066 1.007695 1.191453 0.983019 1.099034 1.032065 1.093843 1.110140 1.169559 1.520985 1.244717 1.379918 1.275323 1.384980 1.382252 1.655247 1.425747 1.440787 2.103024 1.356829 1.202628 1.063356 1.114978 1.202825 1.163677 1.397450 1.133987 1.237733 1.247021 1.182813 1.178308 1.185497 1.063934 1.115206 1.071045 1.166652 1.334559 1.186221 1.229053 1.352748 1.336213 1.242953 1.162333 1.453592 1.302875 1.470720 1.469025 1.561581 1.519729 1.543455 1.566600 1.450723 1.457027 1.789769 1.616033 1.569943 1.746280 2.277796 1.851846 2.519289 2.011933 2.150441 1.908161 2.259990 2.609484 2.415921 1.976062 2.175364 1.908280 2.125542 1.813321 2.029053 1.845548 1.992518 1.775049 2.035072 2.004027 2.026002 2.081414 2.421291 2.777055 2.511780 3.078910 2.864802 3.052181 3.136112 3.009812 2.768421 2.972768 2.821143 2.943744 3.048780 2.848325 2.813057 2.755264 2.665915 2.760080 2.673585 2.719521 2.784136 2.647696 2.812633 3.053929 2.795852 2.685347 2.779461 2.697823 3.127609 2.969518 3.056378 4.953958 57.418184 57.404176 57.403913 57.410743 57.403795 57.400559 57.392879 57.390778 57.379795 57.381134 105.846297 4.639270927716D+02 PT873.700S 2017-05-31T09:37:47.000+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 29 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 H H -0.434746 0.291135 0.354898 -0.223537 -0.188302 -0.537988 -0.540884 -0.497818 -0.821751 -0.797910 -0.796581 0.250651 0.234988 0.231024 0.230391 0.236455 0.238122 0.217586 0.235451 0.231768 0.199281 0.219283 0.218659 0.214826 0.234406 0.217176 0.242074 0.212305 0.329040 0.00000 -9.88336 -9.88085 -9.87992 -9.87873 -9.87717 -9.87668 -0.91763 -0.78799 -0.68057 -0.67635 -0.66099 -0.60380 -0.59476 -0.56162 -0.53193 -0.47015 -0.45877 -0.44935 -0.42069 -0.41538 -0.38625 -0.37318 -0.36070 -0.34755 -0.34443 -0.33452 -0.33013 -0.32691 -0.31360 -0.31072 -0.28641 -0.28515 -0.27342 -0.26901 -0.26069 -0.25135 -0.23932 -0.20551 0.03946 0.07470 0.07971 0.09566 0.10048 0.11645 0.12178 0.12421 0.12973 0.13467 0.13916 0.14663 0.15111 0.15577 0.16090 0.16960 0.18061 0.18321 0.18732 0.19366 0.20684 0.21092 0.22159 0.22839 0.23750 0.24379 0.26304 0.27004 0.27433 0.28002 0.30141 0.30586 0.30888 0.31564 0.32759 0.34184 0.34987 0.36993 0.37702 0.40171 0.40866 0.41427 0.42523 0.42619 0.44062 0.47385 0.48017 0.48721 0.50306 0.51159 0.52220 0.52865 0.54852 0.56742 0.59840 0.61460 0.63474 0.66509 0.71026 0.73832 0.77496 0.83682 0.84526 0.88129 0.90237 0.92953 0.96549 0.97186 1.00509 1.01961 1.03991 1.05889 1.06503 1.07728 1.09464 1.10602 1.13955 1.15369 1.17557 1.17868 1.19098 1.20046 1.24142 1.25319 1.26157 1.28804 1.30987 1.33632 1.36979 1.46450 1.51700 1.76759 22.44445 22.59114 22.62124 22.63093 22.65278 22.66725 22.69101 22.69261 22.70651 22.72050 41.54586 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 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 -18.75165 -9.93806 -9.90508 -9.90020 -9.89066 -9.88336 -9.88085 -9.87992 -9.87873 -9.87717 -9.87668 -0.91763 -0.78799 -0.68057 -0.67635 -0.66099 -0.60380 -0.59476 -0.56162 -0.53193 -0.47015 -0.45877 -0.44935 -0.42069 -0.41538 -0.38625 -0.37318 -0.36070 -0.34755 -0.34443 -0.33452 -0.33013 -0.32691 -0.31360 -0.31072 -0.28641 -0.28515 -0.27342 -0.26901 -0.26069 -0.25135 -0.23932 -0.20551 0.03946 0.07470 0.07971 0.09566 0.10048 0.11645 0.12178 0.12421 0.12973 0.13467 0.13916 0.14663 0.15111 0.15577 0.16090 0.16960 0.18061 0.18321 0.18732 0.19366 0.20684 0.21092 0.22159 0.22839 0.23750 0.24379 0.26304 0.27004 0.27433 0.28002 0.30141 0.30586 0.30888 0.31564 0.32759 0.34184 0.34987 0.36993 0.37702 0.40171 0.40866 0.41427 0.42523 0.42619 0.44062 0.47385 0.48017 0.48721 0.50306 0.51159 0.52220 0.52865 0.54852 0.56742 0.59840 0.61460 0.63474 0.66509 0.71026 0.73832 0.77496 0.83682 0.84526 0.88129 0.90237 0.92953 0.96549 0.97186 1.00509 1.01961 1.03991 1.05889 1.06503 1.07728 1.09464 1.10602 1.13955 1.15369 1.17557 1.17868 1.19098 1.20046 1.24142 1.25319 1.26157 1.28804 1.30987 1.33632 1.36979 1.46450 1.51700 1.76759 22.44445 22.59114 22.62124 22.63093 22.65278 22.66725 22.69101 22.69261 22.70651 22.72050 41.54586 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12594 0.02549 -0.01132 0.00893 -0.02089 -0.00483 -0.01399 -0.00588 0.01442 0.00563 -0.01409 -0.01221 -0.00038 0.00666 0.00495 0.02203 0.00205 -0.00277 -0.00678 0.00565 0.00570 -0.00939 0.02313 -0.01657 -0.01291 0.00142 -0.00269 0.00858 -0.02843 0.00765 -0.01144 0.00258 0.04653 0.01940 0.00270 -0.00732 0.00872 0.00218 -0.01808 -0.00652 -0.00256 -0.00314 -0.00249 -0.00142 -0.00733 -0.00049 -0.00280 -0.00130 -0.01482 0.00775 0.00592 0.00751 0.01083 0.00572 -0.00253 -0.01047 0.01515 -0.00441 0.01112 0.00116 -0.00554 0.01484 -0.00611 -0.00255 0.00326 -0.00280 -0.00822 0.01020 0.00038 0.00115 -0.00635 0.00086 -0.00100 -0.00567 0.00226 0.00609 0.00247 0.00290 0.00002 -0.01427 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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 28 H 1S 2S 29 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 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|28 H 1S|2S|29 H 1S|2S 1.13237 0.85942 0.94613 0.92564 1.04718 1.08053 1.30338 0.34300 0.31502 0.50612 1.17441 0.81391 0.72007 0.52095 0.84397 0.86226 0.85382 -0.00348 -0.04041 -0.05511 1.17444 0.81397 0.72040 0.50926 0.85190 0.84474 0.84920 -0.07624 0.01951 -0.04927 1.17439 0.81405 0.72325 0.59558 0.85971 0.87489 0.86018 0.12189 0.13925 0.03901 1.17449 0.81400 0.73645 0.59772 0.72247 0.91435 0.88438 0.01584 0.20301 0.12891 1.17430 0.81417 0.71899 0.65219 0.93195 0.84239 0.87816 0.23201 0.11464 0.15830 1.17429 0.81416 0.72336 0.63446 0.88891 0.86016 0.91257 0.15032 0.13594 0.22898 1.17432 0.81419 0.72301 0.63373 0.91064 0.87383 0.86229 0.22860 0.15075 0.11486 1.17422 0.81426 0.72139 0.73069 0.91442 0.88439 0.91863 0.24406 0.17009 0.24720 1.17424 0.81425 0.72154 0.72678 0.91657 0.91085 0.88164 0.24431 0.22700 0.17008 1.17424 0.81424 0.72196 0.72600 0.88349 0.91582 0.90997 0.18123 0.23499 0.22408 0.51926 0.24230 0.52098 0.24798 0.51668 0.26084 0.51195 0.25873 0.51093 0.25747 0.51722 0.24647 0.51583 0.27599 0.51768 0.25415 0.51063 0.25987 0.51022 0.28716 0.51076 0.27573 0.51050 0.27558 0.51075 0.27783 0.51547 0.25092 0.51020 0.27665 0.51475 0.24693 0.51103 0.27926 0.49116 0.18013 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 29 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 H H -0.458781 0.309596 0.342080 -0.202196 -0.191618 -0.517113 -0.523166 -0.486216 -0.819347 -0.787267 -0.786005 0.238440 0.231041 0.222488 0.229319 0.231604 0.236311 0.208174 0.228170 0.229505 0.202621 0.213511 0.213920 0.211425 0.233608 0.213150 0.238328 0.209710 0.328709 0.00000 4.65731580e-01 -5.11684393e-01 -4.27616021e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1838 -1.3006 -0.1087 1.7620 -73.0997 -66.6414 -69.1156 4.2074 -0.8077 -0.2269 -3.4808 2.9775 0.5033 4.2074 -0.8077 -0.2269 -2.2660 5.0409 -2.5026 -11.8701 -9.3346 4.0003 -3.7228 2.2693 -1.5880 -0.4795 -929.6411 -648.2913 -557.9736 47.3772 -21.8039 5.2119 2.8660 10.9516 -3.8060 -224.1864 -246.0221 -200.6735 -4.6553 -0.3422 3.2287 0 -466.4403418 6.641E-9 1.209E-4 -2.5878641,2.2136932,0.3741708,3.1280889,-0.6005131,-0.1686998 C01 [X(C10H18O1)] 0.4657316 -0.5116844 -0.0427616 @ 0.000525999 0.000044637 -0.000128222 0.000243726 0.000079281 -0.000068969 -0.000167069 -0.000105730 0.000194609 0.000049232 0.000042077 -0.000099228 -0.000747340 0.000015635 0.000204205 -0.000111632 0.000014069 -0.000041386 -0.000059636 0.000186269 0.000065687 0.000112626 -0.000084972 0.000078272 -0.000023159 -0.000070393 -0.000001021 0.000031317 -0.000001901 -0.000038093 -0.000020143 0.000027251 -0.000041717 0.000029819 0.000051201 -0.000027829 0.000064425 -0.000085767 -0.000106229 0.000098725 -0.000054872 0.000078789 -0.000007832 0.000009325 0.000001266 -0.000008551 0.000009880 -0.000004712 0.000049065 -0.000017931 -0.000065931 -0.000064388 0.000012224 -0.000063668 0.000053693 -0.000014404 0.000052739 0.000070646 0.000017306 0.000028363 -0.000064969 0.000020431 0.000020939 0.000006233 -0.000021262 -0.000053881 0.000044790 0.000027747 -0.000012891 0.000011400 -0.000045647 0.000043344 -0.000041471 -0.000018639 -0.000042956 0.000016205 0.000030712 -0.000034667 -0.000057467 0.000044013 0.000084670 0.000020476 -0.000047530 0.000028286 -0.000054718 -0.000063010 -0.000049768 136.1064 AuxInfo=1/0/N:10,11,9,8,6,7,4,5,3,2,1/E:(1,2)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000064685 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,9,8,6,7,4,5,3,2,1/E:(1,2)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11630.inp" -scrdir="/scratch/" chk=000064685-Freq.chk nprocshared=8 mem=31GB #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 000064685 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 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 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 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 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 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| 0.000801 0.000129 0.028723 0.007083 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.536979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.6521218668 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:10,11,9,8,6,7,4,5,3,2,1/E:(1,2)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565718 0.000000 3.771994 1.589595 0.000000 3.533261 2.294725 1.574600 0.000000 1.475270 1.569929 2.429099 2.446477 0.000000 2.902683 1.563944 2.455161 2.440697 2.511071 0.000000 2.467140 2.460818 2.448019 1.559180 1.558122 2.919370 0.000000 3.576754 2.472982 2.444037 1.556584 2.988179 1.570489 2.502120 0.000000 3.282273 1.531754 2.669087 3.774956 2.600585 2.602514 3.860842 3.865401 0.000000 4.426654 2.650235 1.550954 2.618710 2.954857 3.899695 2.988507 3.882303 3.283117 0.000000 5.088421 2.626709 1.547838 2.621800 3.870841 2.993410 3.883424 2.961010 3.246517 2.489537 0.000000 4.520350 3.348153 2.274764 1.103706 3.430879 3.442011 2.247160 2.246885 4.772182 2.955089 2.980140 0.000000 2.108217 2.200407 2.825585 3.175233 1.110066 3.482069 2.224708 3.992110 2.745105 2.759117 4.282250 4.024550 0.000000 3.865468 2.212317 2.939084 3.232872 3.483090 1.104962 3.962726 2.235179 2.740760 4.404266 2.918093 4.118610 4.342883 0.000000 2.414411 2.202014 3.398202 3.179309 2.635396 1.103702 3.203103 2.230220 3.018462 4.722919 4.087450 4.194560 3.649060 1.784692 0.000000 2.431674 3.175654 3.395764 2.221676 2.188894 3.184845 1.103679 2.630078 4.576910 4.086255 4.715274 2.775475 2.981674 4.270192 3.165691 0.000000 3.173321 3.262050 2.949237 2.229183 2.218856 3.968157 1.103537 3.479923 4.517426 2.929129 4.405634 2.518018 2.385448 4.974321 4.284223 1.781731 0.000000 3.581429 3.260441 3.414465 2.213493 3.360415 2.234520 2.673463 1.104316 4.664703 4.739866 4.055963 2.722193 4.427158 2.972852 2.398030 2.326507 3.643127 0.000000 4.649885 3.215934 2.880011 2.215572 4.001623 2.230267 3.483763 1.104711 4.446634 4.334128 2.814387 2.529557 4.946059 2.397577 3.000440 3.647984 4.359174 1.779622 0.000000 4.269761 2.191334 2.951511 4.201083 3.561269 2.879192 4.631993 4.122674 1.105671 3.666346 2.960298 5.111283 3.775011 2.586742 3.463129 5.358327 5.322179 5.034990 4.443965 0.000000 3.062650 2.192717 3.617767 4.473855 2.905580 2.869106 4.329303 4.327560 1.108468 4.290085 4.240516 5.539922 3.100367 2.993727 2.880698 4.847198 5.057790 4.948412 4.986015 1.776835 0.000000 3.680494 2.198139 2.967506 4.216994 2.851583 3.566217 4.137018 4.648419 1.107228 3.019255 3.652525 5.125606 2.544307 3.798208 3.985012 4.979938 4.547262 5.454707 5.262048 1.788907 1.787353 0.000000 5.387368 3.593097 2.188690 2.973586 3.915362 4.637193 3.597921 4.316962 4.291165 1.106498 2.666229 2.899834 3.773675 5.073707 5.542218 4.647540 3.381570 5.167697 4.570977 4.518523 5.333545 4.052183 0.000000 4.847961 2.940611 2.200980 3.566590 3.452824 4.329769 3.880917 4.632985 3.019710 1.106808 2.765692 4.001826 3.061098 4.660931 5.135483 4.972360 3.868460 5.558685 5.039917 3.278027 4.054742 2.489695 1.781388 0.000000 4.054788 2.950201 2.237553 2.838577 2.644663 4.267342 2.625244 4.224967 3.649342 1.102554 3.488884 3.181246 2.190891 4.970037 4.900799 3.701316 2.253077 4.894588 4.874369 4.289269 4.498334 3.261882 1.779138 1.784153 0.000000 5.889961 3.570433 2.191175 2.898466 4.604628 3.872061 4.291950 3.434108 4.304253 2.757405 1.106928 2.830235 4.973799 3.850530 4.966019 5.113533 4.642869 4.451580 3.096523 4.040789 5.319671 4.598084 2.467604 3.177286 3.755070 0.000000 5.196692 2.830867 2.227541 2.909554 4.205957 2.615753 4.240647 2.638696 3.449031 3.485681 1.102043 3.338990 4.822772 2.234121 3.693221 4.880312 4.959733 3.705572 2.229495 3.011784 4.267427 4.125683 3.724339 3.765978 4.400739 1.783538 0.000000 5.551309 2.998003 2.196112 3.574710 4.331574 3.621366 4.639446 3.933835 3.080521 2.678822 1.106698 3.989889 4.540961 3.383167 4.659032 5.546689 5.091957 5.035915 3.830380 2.563004 4.118797 3.305208 2.912820 2.490110 3.741545 1.782459 1.782656 0.000000 0.990911 2.814373 4.216096 4.283512 2.022959 3.285738 3.329295 4.273499 3.037300 4.786479 5.439693 5.319837 2.329269 4.070712 2.737301 3.414361 3.969315 4.385219 5.288798 4.048979 2.544186 3.368588 5.829431 4.994506 4.452950 6.341698 5.541153 5.728511 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:10,11,9,8,6,7,4,5,3,2,1/E:(1,2)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4529326 1.0842434 1.0173661 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= 5253 NPrTT= 25936 LenC2= 5177 LenP2D= 18535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.29D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.139943899006 -466.214329015146 -0.074385116141 -466.433632059010 -0.219303043864 -466.437363764561 -0.003731705551 -466.440055795874 -0.002692031313 -466.440199942560 -0.000144146686 -466.440205043193 -0.000005100633 -466.440351123245 -0.000146080052 -466.440351658776 -0.000000535532 -466.440351646755 0.000000012021 -466.440351696140 -0.000000049385 -466.440351696991 -0.000000000851 -466.440351697119 -0.000000000128 -466.440351697136 -0.000000000017 -466.440351697137 -0.000000000001 -466.440351697 15 4.639270658854e+02 -2.500074441473e+03 8.620549020238e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 4160749568 MDV= 4103082175 LenX= 4103082175 LenY= 4103060418 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179131. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.35D+01 1.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 7.44D+00 3.99D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 9.38D-03 1.01D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.42D-06 9.77D-05. 35 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.31D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 6.49D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.987 -0.451 104.168 1.856 -0.394 99.397 171.672 -0.451 167.351 3.646 -0.887 161.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.900S 2017-05-31T09:40:03.000+02:00 -18.75166 -9.93806 -9.90508 -9.90020 -9.89066 -9.88337 -9.88085 -9.87992 -9.87873 -9.87717 -9.87668 -0.91763 -0.78799 -0.68057 -0.67635 -0.66099 -0.60380 -0.59476 -0.56162 -0.53193 -0.47015 -0.45877 -0.44935 -0.42069 -0.41539 -0.38625 -0.37318 -0.36071 -0.34755 -0.34443 -0.33452 -0.33013 -0.32691 -0.31360 -0.31072 -0.28641 -0.28515 -0.27342 -0.26901 -0.26069 -0.25134 -0.23931 -0.20551 0.03946 0.07470 0.07972 0.09566 0.10048 0.11645 0.12178 0.12420 0.12973 0.13467 0.13916 0.14663 0.15111 0.15577 0.16090 0.16960 0.18061 0.18322 0.18732 0.19366 0.20684 0.21092 0.22159 0.22839 0.23750 0.24379 0.26304 0.27004 0.27432 0.28002 0.30141 0.30586 0.30888 0.31564 0.32759 0.34184 0.34987 0.36993 0.37702 0.40171 0.40866 0.41427 0.42523 0.42619 0.44062 0.47385 0.48018 0.48720 0.50306 0.51159 0.52221 0.52865 0.54852 0.56742 0.59842 0.61460 0.63475 0.66510 0.71026 0.73831 0.77496 0.83682 0.84525 0.88129 0.90237 0.92953 0.96548 0.97186 1.00510 1.01961 1.03991 1.05890 1.06503 1.07729 1.09464 1.10602 1.13955 1.15369 1.17557 1.17868 1.19098 1.20046 1.24142 1.25319 1.26156 1.28803 1.30987 1.33631 1.36979 1.46450 1.51700 1.76759 22.44445 22.59114 22.62124 22.63093 22.65278 22.66725 22.69101 22.69261 22.70651 22.72050 41.54586 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 29 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 H H -0.458775 0.309552 0.342190 -0.202233 -0.191647 -0.517099 -0.523122 -0.486132 -0.819383 -0.787340 -0.786066 0.238433 0.231035 0.222488 0.229333 0.231588 0.236302 0.208153 0.228155 0.229509 0.202638 0.213511 0.213933 0.211432 0.233612 0.213163 0.238341 0.209719 0.328712 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 -0.130064 0.309552 0.342190 0.036200 0.039388 -0.065279 -0.055232 -0.049824 -0.173725 -0.128363 -0.124844 0.00000 4.51240700e-01 5.25079519e-01 3.70408783e-02 1.06986945e+02 -4.50564787e-01 1.04167971e+02 1.85631549e+00 -3.93845456e-01 9.93970783e+01 -24.2361 -12.4853 0.0006 0.0006 0.0007 19.5000 106.1823 168.0194 199.8364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 106.0871 167.9748 199.8356 202.6118 217.4902 221.8025 242.6816 290.2113 307.7711 312.9738 343.1354 374.7598 419.6242 437.2102 482.3330 507.4846 566.1899 580.0841 635.7141 728.1409 759.3587 823.2698 828.5094 882.4725 914.7156 926.6985 937.9074 941.7398 951.7920 979.7878 985.1170 997.3140 1034.0986 1050.5238 1077.6539 1100.8195 1138.2500 1148.6844 1157.0261 1196.3210 1204.1615 1207.3621 1222.9704 1231.2484 1247.5264 1268.0196 1278.2908 1295.5736 1303.9831 1324.3700 1365.2857 1378.3385 1384.9545 1395.9604 1458.5388 1460.4477 1471.2220 1474.3038 1475.9370 1483.8079 1485.2098 1491.8583 1503.8772 2954.7717 2958.7431 2972.8108 2977.3767 3001.6512 3013.7484 3016.7724 3038.9612 3047.9737 3050.9930 3054.6873 3058.2974 3060.1159 3074.3352 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