Gaussian 09 GINC-KIMIK2024 CBGUSER 000032755 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:17,11,10,15,16,9,12,13,8,5,14,4,3,6,2,7,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s2s6;s2;s4s8;s3;s4;s6;s6;;s12s14;s13s14;s14;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21365.inp" -scrdir="/scratch/" chk=000032755.chk nprocshared=4 mem=7GB #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 000032755 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 16 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 6 6 6 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 7 5 7 8 4 5 10 9 11 18 7 12 13 9 19 20 21 22 23 24 25 26 15 27 16 28 15 16 17 29 30 31 32 33 1.2351 1.3861 1.4718 1.3862 1.3949 1.3948 1.4938 1.3948 1.4936 1.0871 1.4544 1.3948 1.3948 1.3948 1.0865 1.0867 1.0956 1.0947 1.0947 1.0948 1.0948 1.0956 1.3948 1.085 1.3949 1.0869 1.3949 1.3948 1.4914 1.0868 1.0869 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 5 3 3 9 2 2 3 7 7 12 1 1 2 2 2 9 4 4 8 3 3 3 21 21 22 4 4 4 24 24 25 6 6 15 6 6 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 8 8 5 10 10 9 11 11 3 18 18 12 13 13 2 6 6 9 19 19 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 119.3854 121.2551 119.3595 119.9996 120.9492 119.0511 119.9971 120.9598 119.0431 119.3768 120.1413 120.4819 119.99 120.0135 119.9965 121.5151 121.0871 117.3975 119.3679 121.0947 119.5375 120.0035 120.9542 119.0422 111.7401 110.6313 110.6261 107.1177 107.1395 109.4534 110.6351 110.6209 111.7313 109.4487 107.1322 107.1402 120.0063 123.4656 116.5281 120.0029 121.3938 118.6033 119.9982 120.0076 119.9942 119.9958 119.3599 120.6442 120.0004 119.3236 120.6759 111.146 111.1558 110.0738 106.9853 108.6913 108.687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 5 5 8 8 5 5 7 7 5 5 10 10 4 4 10 10 4 4 4 5 5 5 3 3 11 11 3 3 3 9 9 9 12 12 13 13 7 7 13 13 7 7 12 12 2 2 19 19 6 6 27 27 6 6 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 16 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 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 3 18 3 18 1 6 1 6 9 19 9 19 9 11 9 11 2 18 2 18 21 22 23 21 22 23 8 20 8 20 24 25 26 24 25 26 1 2 1 2 15 27 15 27 16 28 16 28 4 20 4 20 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 33 -179.9717 -0.0372 -0.0021 179.9324 89.7671 -90.0317 -90.203 89.9982 -0.0001 -179.9534 179.9694 0.0162 -0.0147 -179.9713 -179.9719 0.0714 0.0095 -179.9247 179.9676 0.0333 -179.8506 -60.5941 60.8689 0.1917 119.4482 -119.0888 0.0124 -179.989 179.9699 -0.0316 -60.5929 60.8632 -179.8646 119.45 -119.0938 0.1784 -179.7993 0.0004 0.1263 179.926 179.9293 -0.02 0.0037 -179.9456 -179.9303 0.0308 -0.0047 179.9564 -0.005 179.9964 179.949 -0.0496 0.0019 -179.8884 179.9547 0.0644 0.0 179.8846 -179.9622 -0.0776 -0.0066 179.8822 179.9868 -0.1243 0.0057 -179.8774 -179.9878 0.1292 -149.3972 -30.3497 90.1271 30.5962 149.6437 -89.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8088 LenP2D= 26630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.68D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.00694 0.00842 0.00851 0.01584 0.01621 0.01639 0.01681 0.01885 0.01942 0.02100 0.02145 0.02154 0.02156 0.02157 0.02158 0.02165 0.02184 0.02193 0.02209 0.02230 0.02330 0.02878 0.04738 0.06756 0.07164 0.07181 0.07195 0.07218 0.07309 0.12718 0.15302 0.15508 0.15824 0.15960 0.15993 0.15999 0.16000 0.16001 0.16003 0.16006 0.16013 0.16020 0.16040 0.16142 0.16151 0.21850 0.22206 0.22422 0.22875 0.23377 0.23590 0.24448 0.24685 0.24924 0.24997 0.25285 0.27238 0.31874 0.33053 0.33151 0.33585 0.33878 0.34176 0.34197 0.34205 0.34243 0.34266 0.34274 0.34284 0.34397 0.35088 0.35148 0.35179 0.35190 0.35259 0.35309 0.35571 0.36615 0.40626 0.42020 0.42348 0.42660 0.43142 0.44853 0.45997 0.46432 0.46662 0.46816 0.47009 0.49178 0.50343 0.85531 RFO step: Lambda=-1.90290534D-07. 1 2 3 0.00187730 0.00000299 0.00000000 0.00000228 0.00000020 0.00000020 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 R31 R32 R33 R34 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 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 2.40775 2.68402 2.83799 2.68166 2.70669 2.66542 2.86879 2.67734 2.86598 2.07087 2.83989 2.68455 2.68611 2.66527 2.06860 2.07220 2.08359 2.09246 2.09222 2.09230 2.09221 2.08421 2.66661 2.06903 2.65751 2.06945 2.68079 2.68724 2.86791 2.07258 2.07271 2.08710 2.08583 2.09308 2.06354 2.07063 2.14703 2.07708 2.10621 2.09988 2.07535 2.10748 2.10032 2.12953 2.05495 2.09867 2.14961 2.06315 2.06857 2.09090 2.08762 2.10467 2.09120 2.09882 2.09245 2.12229 2.07658 2.08430 1.94008 1.94774 1.94727 1.88240 1.88159 1.86107 1.94537 1.94589 1.94349 1.85887 1.88270 1.88379 2.10244 2.09248 2.08776 2.10705 2.06247 2.11366 2.06067 2.11287 2.10934 2.11496 2.08538 2.08283 2.11241 2.08867 2.08209 1.94648 1.94857 1.93416 1.88827 1.86946 1.87341 -3.09940 0.03371 -0.02347 3.10964 0.44568 -2.69445 -2.62718 0.51587 0.00947 -3.09165 3.08208 -0.01905 0.00331 3.13596 -3.13432 -0.00167 0.01702 -3.11589 -3.12853 0.02175 3.12781 -1.05312 1.02691 -0.00976 2.09249 -2.11066 -0.01705 3.11801 3.13345 -0.01467 -1.04514 1.02960 3.13470 2.08738 -2.12107 -0.01597 -2.62345 0.51669 0.45156 -2.69149 3.08482 -0.02247 0.01001 -3.09728 -3.10257 0.03602 -0.02441 3.11418 0.01059 -3.12444 3.11187 -0.02317 0.00725 -3.12869 3.11463 -0.02130 0.02185 -3.12407 -3.11665 0.02061 -0.01015 3.12579 -3.12534 0.01061 -0.00432 3.14159 3.11091 -0.02636 -2.53830 -0.42352 1.66387 0.63044 2.74522 -1.45058 -0.00007 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00001 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00014 0.00011 0.00004 0.00009 0.00002 -0.00011 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00006 0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00010 0.00007 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00004 0.00003 0.00002 0.00004 0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00006 0.00003 -0.00044 0.00036 0.00007 -0.00001 0.00013 -0.00013 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00005 0.00001 0.00003 -0.00001 -0.00003 -0.00006 -0.00004 0.00007 0.00006 -0.00005 -0.00002 -0.00003 0.00003 -0.00017 0.00014 -0.00005 -0.00001 0.00006 0.00007 -0.00005 -0.00003 -0.00011 0.00012 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00004 0.00001 0.00003 -0.00006 -0.00004 0.00058 0.00048 0.00006 -0.00005 0.00089 0.00011 0.00144 0.00066 0.00004 0.00013 -0.00051 -0.00042 0.00008 0.00005 0.00011 0.00008 -0.00012 -0.00001 -0.00015 -0.00004 0.00014 0.00017 0.00012 0.00017 0.00020 0.00015 0.00001 -0.00001 0.00004 0.00002 -0.00034 -0.00039 -0.00033 -0.00037 -0.00042 -0.00037 0.00030 0.00108 0.00011 0.00089 -0.00017 -0.00035 0.00001 -0.00017 0.00014 0.00023 -0.00006 0.00003 -0.00007 -0.00005 -0.00016 -0.00013 -0.00004 0.00000 0.00013 0.00017 0.00014 0.00011 0.00005 0.00002 0.00012 0.00007 0.00025 0.00021 -0.00017 -0.00014 -0.00030 -0.00027 0.00043 0.00051 0.00049 0.00057 0.00064 0.00063 -0.00006 0.00003 0.00004 0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00005 0.00007 -0.00019 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00004 0.00010 0.00002 0.00009 -0.00006 0.00006 -0.00002 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00044 0.00030 0.00013 0.00030 -0.00005 -0.00026 0.00000 0.00003 -0.00001 -0.00004 0.00008 -0.00004 0.00000 0.00007 -0.00005 -0.00005 -0.00004 0.00007 -0.00001 0.00000 -0.00003 0.00009 -0.00004 -0.00001 -0.00007 0.00002 0.00005 -0.00006 0.00030 -0.00025 0.00004 0.00000 -0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00007 0.00007 -0.00001 -0.00007 0.00005 -0.00006 0.00002 0.00008 -0.00023 -0.00005 -0.00005 0.00013 -0.00112 -0.00108 -0.00131 -0.00127 0.00018 -0.00042 0.00037 -0.00023 -0.00010 -0.00009 -0.00021 -0.00019 0.00002 -0.00017 0.00012 -0.00006 0.00025 0.00023 0.00033 0.00014 0.00013 0.00023 0.00024 0.00026 0.00022 0.00024 -0.00083 -0.00072 -0.00076 -0.00082 -0.00070 -0.00074 0.00128 0.00124 0.00116 0.00112 -0.00058 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-0.00003 0.00006 -0.00003 -0.00004 0.00004 0.00035 0.00043 0.00000 0.00008 -0.00024 -0.00098 0.00012 -0.00062 0.00022 -0.00029 -0.00014 -0.00065 -0.00002 -0.00004 -0.00009 -0.00011 -0.00010 -0.00018 -0.00003 -0.00011 0.00039 0.00040 0.00045 0.00031 0.00032 0.00038 0.00024 0.00024 0.00026 0.00026 -0.00117 -0.00111 -0.00109 -0.00119 -0.00113 -0.00111 0.00158 0.00231 0.00127 0.00200 -0.00075 -0.00094 -0.00045 -0.00064 0.00060 0.00032 0.00026 -0.00002 -0.00035 -0.00035 0.00016 0.00016 0.00033 0.00021 0.00051 0.00039 0.00006 0.00000 0.00035 0.00028 -0.00001 0.00012 -0.00007 0.00005 -0.00019 -0.00013 -0.00012 -0.00006 0.00283 0.00277 0.00284 0.00276 0.00270 0.00277 2.40770 2.68406 2.83800 2.68173 2.70679 2.66536 2.86875 2.67730 2.86600 2.07090 2.83991 2.68461 2.68581 2.66534 2.06863 2.07220 2.08367 2.09247 2.09223 2.09233 2.09219 2.08429 2.66658 2.06911 2.65763 2.06949 2.68092 2.68719 2.86800 2.07257 2.07271 2.08716 2.08586 2.09308 2.06359 2.07063 2.14695 2.07707 2.10620 2.09990 2.07541 2.10742 2.10032 2.12953 2.05491 2.09871 2.14872 2.06381 2.06877 2.09120 2.08770 2.10429 2.09122 2.09887 2.09240 2.12223 2.07666 2.08428 1.94013 1.94782 1.94725 1.88234 1.88152 1.86108 1.94532 1.94596 1.94353 1.85891 1.88264 1.88375 2.10240 2.09233 2.08795 2.10694 2.06277 2.11347 2.06078 2.11282 2.10928 2.11481 2.08552 2.08284 2.11239 2.08864 2.08215 1.94648 1.94855 1.93422 1.88823 1.86942 1.87345 -3.09906 0.03413 -0.02347 3.10972 0.44545 -2.69543 -2.62706 0.51525 0.00969 -3.09194 3.08194 -0.01970 0.00329 3.13592 -3.13441 -0.00178 0.01691 -3.11607 -3.12856 0.02165 3.12820 -1.05272 1.02737 -0.00945 2.09282 -2.11028 -0.01681 3.11826 3.13371 -0.01441 -1.04631 1.02849 3.13361 2.08619 -2.12220 -0.01708 -2.62187 0.51900 0.45282 -2.68949 3.08407 -0.02341 0.00956 -3.09792 -3.10197 0.03634 -0.02416 3.11416 0.01024 -3.12479 3.11203 -0.02301 0.00758 -3.12848 3.11515 -0.02091 0.02192 -3.12407 -3.11630 0.02090 -0.01016 3.12591 -3.12541 0.01066 -0.00452 3.14146 3.11079 -0.02642 -2.53547 -0.42075 1.66671 0.63320 2.74792 -1.44781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000023 0.008959 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.655583e-07 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 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 6 6 6 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 7 5 7 8 4 5 10 9 11 18 7 12 13 9 19 20 21 22 23 24 25 26 15 27 16 28 15 16 17 29 30 31 32 33 1.2741 1.4203 1.5018 1.4191 1.4323 1.4105 1.5181 1.4168 1.5166 1.0959 1.5028 1.4206 1.4214 1.4104 1.0947 1.0966 1.1026 1.1073 1.1072 1.1072 1.1072 1.1029 1.4111 1.0949 1.4063 1.0951 1.4186 1.422 1.5176 1.0968 1.0968 1.1044 1.1038 1.1076 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 7 4 4 5 3 3 9 2 2 3 7 7 12 1 1 2 2 2 9 4 4 8 3 3 3 21 21 22 4 4 4 24 24 25 6 6 15 6 6 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 8 8 5 10 10 9 11 11 3 18 18 12 13 13 2 6 6 9 19 19 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 118.232 118.6385 123.0155 119.0082 120.677 120.3145 118.9087 120.75 120.3393 122.0132 117.7401 120.2448 123.1636 118.2095 118.5203 119.7996 119.6119 120.5884 119.8169 120.2538 119.8888 121.5982 118.9792 119.4215 111.1586 111.5974 111.5702 107.8534 107.8071 106.6315 111.4613 111.4914 111.3539 106.5055 107.8706 107.933 120.4611 119.8903 119.6196 120.7251 118.1711 121.1036 118.0677 121.0585 120.8562 121.1782 119.4836 119.3374 121.0322 119.6723 119.2951 111.5251 111.6451 110.8194 108.1898 107.1119 107.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 8 8 5 5 8 8 5 5 7 7 5 5 10 10 4 4 10 10 4 4 4 5 5 5 3 3 11 11 3 3 3 9 9 9 12 12 13 13 7 7 13 13 7 7 12 12 2 2 19 19 6 6 27 27 6 6 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 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 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 3 18 3 18 1 6 1 6 9 19 9 19 9 11 9 11 2 18 2 18 21 22 23 21 22 23 8 20 8 20 24 25 26 24 25 26 1 2 1 2 15 27 15 27 16 28 16 28 4 20 4 20 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 -177.5828 1.9312 -1.3447 178.1693 25.5358 -154.3806 -150.5265 29.5571 0.5428 -177.1385 176.5899 -1.0915 0.1896 179.6771 -179.583 -0.0955 0.975 -178.5271 -179.2515 1.2464 179.2105 -60.3392 58.8378 -0.5592 119.8911 -120.9319 -0.9769 178.6491 179.5334 -0.8406 -59.8819 58.9915 179.6048 119.5983 -121.5284 -0.915 -150.3126 29.604 25.8724 -154.2111 176.7473 -1.2876 0.5736 -177.4613 -177.7643 2.0637 -1.3988 178.4292 0.6069 -179.0175 178.2968 -1.3276 0.4152 -179.2608 178.4554 -1.2206 1.2522 -178.9961 -178.5707 1.181 -0.5818 179.0947 -179.0686 0.608 -0.2477 179.9997 178.2423 -1.5104 -145.434 -24.2661 95.3325 36.1215 157.2893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,11,10,15,16,9,12,13,8,5,14,4,3,6,2,7,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s2s6;s2;s4s8;s3;s4;s6;s6;;s12s14;s13s14;s14;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364802 0.000000 4.486780 2.400723 0.000000 5.001420 2.772173 1.394915 0.000000 3.222367 1.386126 1.394759 2.415924 0.000000 2.344270 2.500294 4.572009 5.080441 3.329718 0.000000 1.235105 1.471840 3.746683 4.244012 2.467749 1.454352 0.000000 3.225093 1.386234 2.789737 2.415985 2.415972 3.329175 2.467517 0.000000 4.488767 2.400783 2.415966 1.394843 2.789647 4.571667 3.746563 1.394846 0.000000 5.620222 3.762876 1.493766 2.514022 2.489998 5.692954 4.956732 4.283370 3.791830 0.000000 6.469098 4.265618 2.513990 1.493581 3.791679 6.535767 5.737437 3.775787 2.489805 2.931480 0.000000 3.593546 2.830532 4.421221 4.838060 3.438962 1.394768 2.467466 3.438308 4.420765 5.474142 6.169848 0.000000 2.793812 3.785232 5.895623 6.450803 4.588598 1.394818 2.467800 4.588866 5.895894 6.948587 7.917065 2.415810 0.000000 4.995203 5.091774 6.775137 7.253095 5.701188 2.789738 4.244089 5.701699 6.775637 7.698742 8.564209 2.415969 2.415914 0.000000 4.758371 4.224796 5.660904 6.066628 4.747013 2.415950 3.746599 4.747047 5.660994 6.587524 7.306178 1.394842 2.789657 1.394938 0.000000 4.187327 4.915834 6.874450 7.416954 5.635920 2.415975 3.746827 5.636557 6.875043 7.855788 8.831462 2.789624 1.394869 1.394783 2.415947 0.000000 6.460462 6.544396 8.102661 8.562614 7.094965 4.281100 5.735451 7.095637 8.103324 8.945247 9.803373 3.781842 3.781676 1.491362 2.500169 2.499868 0.000000 3.276392 2.148625 2.159997 3.404375 1.087147 3.379983 2.676207 3.397893 3.876766 2.696944 4.671607 3.604892 4.455704 5.605878 4.795369 5.463899 6.964538 0.000000 3.297719 2.158198 3.876207 3.397439 3.403692 3.394985 2.692151 1.086496 2.149494 5.369863 4.638388 3.615320 4.473269 5.619922 4.806145 5.480788 6.977824 4.298183 0.000000 5.296726 3.380720 3.407125 2.164684 3.876256 5.368787 4.610291 2.144356 1.086718 4.676058 2.704841 5.164665 6.645149 7.429115 6.313219 7.572453 8.698985 4.963330 2.458037 0.000000 5.499464 3.968488 2.154991 3.427833 2.584727 5.570155 4.911267 4.788496 4.570825 1.095583 4.016754 5.442167 6.705751 7.489373 6.492162 7.582825 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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AuxInfo=1/0/N:17,11,10,15,16,9,12,13,8,5,14,4,3,6,2,7,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s2s6;s2;s4s8;s3;s4;s6;s6;;s12s14;s13s14;s14;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404305 0.000000 4.249056 2.476039 0.000000 5.072349 2.858479 1.432320 0.000000 2.858335 1.420324 1.410478 2.449566 0.000000 2.402934 2.609744 5.055374 5.327424 3.846186 0.000000 1.274129 1.501798 3.824745 4.358126 2.508138 1.502806 0.000000 3.658794 1.419071 2.848750 2.467897 2.441948 3.106669 2.567402 0.000000 4.810740 2.448135 2.453735 1.416788 2.801218 4.502620 3.846475 1.410401 0.000000 5.199861 3.860981 1.518097 2.564158 2.540794 6.368418 5.044208 4.366771 3.852751 0.000000 6.557035 4.374997 2.563782 1.516610 3.846826 6.812802 5.874630 3.852046 2.545213 2.982282 0.000000 3.659944 3.111091 5.356284 5.377958 4.365532 1.420602 2.571427 3.157560 4.413337 6.724201 6.758705 0.000000 2.857123 3.846275 6.292225 6.618116 5.013994 1.421426 2.509653 4.360684 5.770961 7.552736 8.110024 2.442714 0.000000 5.079856 5.332325 7.723236 7.747027 6.623560 2.865739 4.366613 5.375779 6.672551 9.084928 9.125338 2.465030 2.462050 0.000000 4.818875 4.507927 6.744202 6.672741 5.776588 2.458015 3.855848 4.411478 5.607703 8.117264 7.991941 1.411109 2.814871 1.418611 0.000000 4.242900 5.037683 7.502793 7.698207 6.276652 2.457787 3.812991 5.329460 6.717818 8.810763 9.153116 2.818658 1.406296 1.422026 2.435767 0.000000 6.559371 6.823969 9.186332 9.138786 8.119459 4.383227 5.883496 6.770174 8.008763 10.555673 10.467768 3.857940 3.853001 1.517634 2.556779 2.557166 0.000000 2.534369 2.160366 2.178866 3.449072 1.095857 4.092314 2.664612 3.423675 3.896625 2.752966 4.738586 4.800534 5.094349 6.902011 6.183409 6.412615 8.402686 0.000000 3.993754 2.185711 3.942918 3.453535 3.439773 2.821431 2.806539 1.094656 2.173986 5.460929 4.718709 2.694549 3.939040 4.647439 3.740554 4.705258 5.965545 4.331709 0.000000 5.767057 3.439045 3.445176 2.171437 3.897631 5.169515 4.733083 2.170515 1.096559 4.732210 2.736610 4.898294 6.386331 7.009652 5.922069 7.189160 8.235715 4.992884 2.494656 0.000000 4.880630 4.054323 2.174549 3.480480 2.634847 6.370070 4.974728 4.866997 4.628127 1.102588 4.073601 6.871488 7.453413 9.139845 8.268020 8.754641 10.625219 2.382083 5.941975 5.599347 0.000000 6.000340 4.513631 2.183612 2.894630 3.278562 6.953669 5.739008 4.887288 4.226424 1.107283 2.958621 7.120042 8.216818 9.543121 8.470016 9.405927 10.969663 3.528341 5.966232 4.995000 1.786162 0.000000 5.837474 4.523857 2.183175 2.884229 3.284155 7.092819 5.733112 4.887865 4.215569 1.107155 2.936717 7.516625 8.223035 9.843062 8.913135 9.510071 11.324527 3.527633 5.956005 4.973280 1.785532 1.775846 0.000000 6.880149 4.895135 2.889292 2.180536 4.212749 7.424153 6.354443 4.506531 3.279815 2.950591 1.107200 7.538150 8.648107 9.868157 8.813328 9.769364 11.249977 4.986887 5.393360 3.499931 4.010955 3.086306 2.494553 0.000000 7.030407 4.893327 2.883857 2.180875 4.212266 7.304492 6.371073 4.511365 3.291227 2.937637 1.107151 7.155445 8.656797 9.584128 8.378635 9.683528 10.908363 4.992697 5.412083 3.525616 4.005074 2.503390 3.043971 1.774321 0.000000 7.175386 4.877687 3.482036 2.175933 4.625373 7.123016 6.361981 4.050242 2.641171 4.074464 1.102918 6.928269 8.409086 9.209140 8.051877 9.344989 10.472879 5.605861 4.720408 2.366591 5.157741 4.020726 4.002903 1.786557 1.787225 0.000000 3.991331 2.821011 4.730153 4.646993 3.940262 2.183373 2.805462 2.690473 3.739180 6.084199 5.948177 1.094885 3.438784 3.450622 2.171912 3.913193 4.727526 4.511493 2.433212 4.212522 6.335664 6.354710 6.911737 6.809527 6.254252 6.104159 0.000000 2.542646 4.098721 6.431055 6.900791 5.101433 2.165520 2.673322 4.800321 6.180727 7.588479 8.401741 3.427292 1.095105 3.459176 3.909700 2.183588 4.738809 5.022650 4.512832 6.871561 7.384237 8.355405 8.185891 8.816929 8.989061 8.781719 4.334147 0.000000 5.772971 5.170734 7.211836 7.005463 6.387745 3.447265 4.739577 4.892184 5.918140 8.574998 8.209906 2.171992 3.911526 2.177146 1.096764 3.432004 2.760479 6.871697 4.209955 6.097178 8.804430 8.806821 9.394871 9.114646 8.520205 8.175857 2.492127 5.006225 0.000000 4.905062 5.979091 8.442875 8.678436 7.181061 3.447920 4.678973 6.311521 7.704703 9.720457 10.141188 3.915472 2.169761 2.179807 3.431267 1.096830 2.759057 7.239793 5.673790 8.167529 9.609448 10.364529 10.386464 10.709433 10.704350 10.337792 5.010016 2.515107 4.340821 0.000000 6.962838 7.380806 9.803568 9.743720 8.710629 4.902438 6.375395 7.310883 8.572571 11.194784 11.083615 4.599401 4.127556 2.180135 3.411212 2.748406 1.104444 8.983766 6.447779 8.769819 11.256953 11.684580 11.902812 11.808159 11.604160 11.066164 5.540627 4.855107 3.725870 2.564280 0.000000 7.216805 7.140575 9.402929 9.207843 8.454653 4.904036 6.393555 6.894202 8.019021 10.803819 10.446610 4.101254 4.624598 2.181121 2.704426 3.449301 1.103774 8.848775 6.033679 8.118105 10.969772 11.141614 11.571372 11.288248 10.862140 10.352037 4.792047 5.590366 2.482663 3.782468 1.788634 0.000000 6.902191 7.360534 9.687509 9.752928 8.570442 4.877379 6.337663 7.455683 8.709730 10.985995 11.104396 4.380241 4.309075 2.173684 3.125523 3.038403 1.107609 8.747061 6.747229 9.012126 10.973764 11.362194 11.816658 11.903469 11.468739 11.175789 5.216127 5.132254 3.260349 3.113076 1.779459 1.781515 0.000000 1.2194584 0.2087940 0.1860139 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7939 LenP2D= 25965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.86D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -693.251651862182 -693.370561530260 -0.118909668078 -693.479183928952 -0.108622398692 -692.567309867858 0.911874061094 -693.481170707573 -0.913860839715 -693.582707092213 -0.101536384640 -693.584525612911 -0.001818520699 -693.584961710182 -0.000436097271 -693.585017394953 -0.000055684771 -693.585021201458 -0.000003806504 -693.584986163559 0.000035037899 -693.584986474774 -0.000000311215 -693.584986482261 -0.000000007487 -693.584986728358 -0.000000246098 -693.584986751044 -0.000000022686 -693.584986751739 -0.000000000695 -693.584986751838 -0.000000000098 -693.584986751826 0.000000000012 -693.584986752 18 6.912380899094e+02 -3.806096281609e+03 1.324737786545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91067196e-01 -1.67233690e+00 4.63393548e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 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 -0.000749069 0.051361528 -0.007275648 0.007428937 0.006775127 -0.000317974 0.001814993 -0.000327479 -0.018812197 -0.011882784 -0.005137379 0.014757304 -0.002038175 -0.001486251 -0.005693546 -0.003945948 -0.003061670 0.000870023 0.000574115 -0.015551874 0.002539494 -0.002336639 0.000607660 0.016469328 0.004022849 0.003420055 0.007779879 -0.000409256 -0.000936730 -0.006538979 -0.005140024 -0.002578237 0.003638622 0.001538182 -0.020554862 0.002068801 0.017334739 0.008843813 -0.003041190 0.013210267 -0.010835149 0.002715789 -0.007531997 -0.003958696 0.000645261 -0.001318867 0.013100581 -0.002109123 0.006658146 -0.003752173 0.004614037 0.001714363 0.000353119 -0.005339096 0.004544755 0.002868212 0.003738515 -0.004244020 -0.001647004 0.004721388 0.003046437 0.001392264 -0.003801486 -0.005549358 -0.007226262 -0.000921063 -0.008719981 -0.000877440 -0.001521893 -0.007221420 -0.000466643 -0.005256195 -0.003981251 -0.006758017 -0.004677527 -0.000524671 0.000275694 0.005102677 -0.008764716 0.003548114 0.000315490 -0.005668924 0.005710311 -0.000257890 0.001525395 -0.006227496 0.001204061 0.006406133 0.001069507 -0.000153998 0.005857255 0.002466439 -0.000557032 -0.000223743 -0.006291979 0.001078557 0.004574277 -0.004117085 -0.005984386 0.051361528 0.008190257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.608270308735 -693.608341624478 -0.000071315743 -693.608340437526 0.000001186952 -693.608454305652 -0.000113868126 -693.608454464460 -0.000000158808 -693.608454498574 -0.000000034114 -693.608454767963 -0.000000269389 -693.608454789599 -0.000000021636 -693.608454790207 -0.000000000609 -693.608454790375 -0.000000000168 -693.608454790357 0.000000000019 -693.608454790 11 6.899600030894e+02 -3.747548178895e+03 1.296259106180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741582 -9.979701 -9.925577 -9.921974 -9.917701 -9.915530 -9.913678 -9.913509 -9.910312 -9.909317 -9.908351 -9.907815 -9.907254 -9.903397 -9.898360 -9.898293 -9.894445 -0.934900 -0.787496 -0.783634 -0.721296 -0.706196 -0.695413 -0.679099 -0.644883 -0.633821 -0.614545 -0.563257 -0.552073 -0.539218 -0.528828 -0.494787 -0.458969 -0.429401 -0.426918 -0.419284 -0.404768 -0.391038 -0.389581 -0.380097 -0.377096 -0.375923 -0.367407 -0.358137 -0.357927 -0.353586 -0.345500 -0.338873 -0.336333 -0.317139 -0.315752 -0.306186 -0.300915 -0.295373 -0.292791 -0.231700 -0.224894 -0.222829 -0.218255 -0.193044 -0.093331 -0.046287 -0.039952 -0.034858 0.011431 0.079228 0.085685 0.088982 0.097242 0.098211 0.111274 0.114608 0.131549 0.135084 0.139208 0.141332 0.143942 0.149686 0.151557 0.157191 0.162170 0.167105 0.169068 0.174932 0.185140 0.195767 0.200885 0.205272 0.211830 0.225929 0.228370 0.236965 0.242688 0.250446 0.256285 0.261557 0.268656 0.275165 0.279831 0.290331 0.299816 0.312808 0.314936 0.327467 0.335625 0.340972 0.345512 0.353690 0.357782 0.359900 0.366507 0.373056 0.378032 0.384087 0.388367 0.390752 0.399744 0.403160 0.409318 0.412272 0.415262 0.422023 0.431653 0.437624 0.441900 0.452379 0.470595 0.481882 0.488528 0.495989 0.501741 0.514005 0.526481 0.538722 0.555953 0.566528 0.574862 0.603410 0.627900 0.633257 0.640790 0.657903 0.670211 0.690948 0.702808 0.717733 0.751567 0.767093 0.808675 0.828127 0.836266 0.846571 0.870480 0.893981 0.918616 0.919314 0.935893 0.969273 0.977726 0.984347 0.995965 1.008024 1.011428 1.040858 1.043796 1.065067 1.068993 1.081958 1.087684 1.096419 1.123727 1.137298 1.146910 1.180694 1.197024 1.214619 1.218780 1.247002 1.272869 1.346665 1.360273 1.366139 1.458310 1.472238 1.673523 22.279556 22.415068 22.516254 22.552221 22.570606 22.577392 22.609583 22.627652 22.640389 22.649613 22.673473 22.690159 22.712247 22.724640 22.783347 22.801958 41.557908 29.117281 15.955024 15.956568 15.955603 15.955153 15.953373 15.953224 15.954268 15.954146 15.954760 15.954145 15.954771 15.954525 15.953315 15.955800 15.955994 15.955857 2.596974 1.505743 1.486708 1.564236 1.533625 1.538953 1.609769 1.521739 1.482770 1.484011 1.636184 1.460137 1.422417 1.512826 1.335283 1.160744 1.333497 1.280630 1.276766 1.391863 1.024191 1.251017 1.042243 1.168926 1.238417 1.263693 1.048973 1.666584 1.207340 1.147375 1.409245 1.336184 1.028427 1.544323 1.474875 1.316417 1.464242 1.480241 1.137371 1.227191 1.348775 1.295710 2.329560 1.763035 1.379015 1.435778 1.430360 1.757424 1.074637 1.576069 1.124338 1.120364 1.116646 1.576459 1.196493 1.036574 1.142678 1.054465 0.995773 1.144740 1.264704 1.342654 1.224909 1.187722 1.082944 1.116961 1.183901 1.213700 0.801040 1.007900 1.106706 1.440100 1.251059 1.712160 1.257440 1.444885 1.691739 1.551966 1.195849 1.152795 1.472228 1.766362 1.459004 1.469891 1.437342 1.336419 1.427668 1.643841 2.019086 1.660761 1.749626 1.608256 1.806498 1.876509 1.990973 2.352454 1.941863 1.655650 2.027457 2.024099 1.679610 1.712329 1.788842 1.812852 1.895804 2.139244 1.989175 1.658379 1.945833 1.745948 1.826383 1.892760 2.196727 1.810365 2.049780 1.740358 2.367263 1.883362 2.338968 2.433208 2.435119 3.309806 2.995999 2.401463 2.635750 2.199223 2.284431 2.175085 2.406843 2.180725 2.358264 2.303575 2.580874 2.515771 2.583934 2.936738 2.991216 2.794122 2.923438 2.896375 2.952869 2.850186 2.931726 2.920717 2.658071 2.864134 2.999751 2.935284 2.939240 2.663377 2.731720 2.759931 2.764277 2.989352 2.948498 2.553756 2.537876 2.798827 2.586448 2.608262 2.685562 2.553062 2.769917 2.693633 2.727691 2.922527 2.924057 5.175455 57.412827 57.409007 57.418332 57.411027 57.408167 57.408620 57.405058 57.394936 57.402118 57.389525 57.390590 57.383991 57.397215 57.397367 57.381909 57.384602 105.844211 6.899600030894D+02 PT5419.300S 2017-04-30T19:20:29.000+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 30 31 32 33 O C C C C C C 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 -0.186598 0.339914 0.344073 0.331086 -0.586318 0.303491 -0.063053 -0.402774 -0.435951 -0.822070 -0.813738 -0.316049 -0.366355 0.464043 -0.431999 -0.404385 -0.810278 0.261787 0.253626 0.242787 0.235750 0.224542 0.229172 0.228210 0.224446 0.232335 0.262593 0.279254 0.241428 0.243149 0.228395 0.227761 0.241727 0.00000 -9.91553 -9.91368 -9.91351 -9.91031 -9.90932 -9.90835 -9.90781 -9.90725 -9.90340 -9.89836 -9.89829 -9.89445 -0.93490 -0.78750 -0.78363 -0.72130 -0.70620 -0.69541 -0.67910 -0.64488 -0.63382 -0.61455 -0.56326 -0.55207 -0.53922 -0.52883 -0.49479 -0.45897 -0.42940 -0.42692 -0.41928 -0.40477 -0.39104 -0.38958 -0.38010 -0.37710 -0.37592 -0.36741 -0.35814 -0.35793 -0.35359 -0.34550 -0.33887 -0.33633 -0.31714 -0.31575 -0.30619 -0.30091 -0.29537 -0.29279 -0.23170 -0.22489 -0.22283 -0.21826 -0.19304 -0.09333 -0.04629 -0.03995 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85915 0.97440 0.87672 1.34865 1.00818 1.00426 0.45559 0.28432 0.29004 1.17435 0.81387 0.75197 0.45287 0.90092 0.80650 0.90107 -0.08561 0.17730 -0.20544 1.17440 0.81389 0.75333 0.42432 0.90599 0.78558 0.88519 -0.06114 0.15017 -0.15919 1.17443 0.81391 0.75742 0.42238 0.89895 0.77132 0.89479 -0.06109 0.14748 -0.14713 1.17439 0.81390 0.75192 0.58311 0.90756 0.77544 0.92750 0.14609 0.21745 0.26494 1.17436 0.81388 0.75170 0.46344 0.90057 0.90232 0.80337 -0.08739 -0.20358 0.18393 1.17459 0.81368 0.78610 0.40774 0.93541 0.77406 0.76652 0.06671 0.13476 0.14095 1.17439 0.81395 0.75284 0.56529 0.93317 0.76922 0.90742 0.14384 0.21878 0.10370 1.17439 0.81402 0.75137 0.54377 0.90968 0.79042 0.91488 0.07693 0.25645 0.19576 1.17419 0.81430 0.72268 0.73623 0.90184 0.92255 0.90764 0.19451 0.22679 0.21318 1.17419 0.81430 0.72275 0.73478 0.88922 0.91728 0.92605 0.17238 0.22181 0.23546 1.17440 0.81394 0.75399 0.56334 0.93418 0.91079 0.76080 0.14707 0.09262 0.21746 1.17441 0.81398 0.75497 0.56037 0.90633 0.93608 0.76101 0.04398 0.20829 0.20334 1.17446 0.81402 0.76108 0.39792 0.89937 0.90078 0.75842 -0.11374 -0.17739 0.15132 1.17439 0.81404 0.75053 0.55150 0.90657 0.91823 0.78885 0.05101 0.19536 0.25350 1.17439 0.81403 0.74994 0.56361 0.92586 0.90363 0.78466 0.16902 0.06935 0.22357 1.17419 0.81432 0.72361 0.73122 0.88489 0.92750 0.92025 0.16686 0.23724 0.22642 0.51202 0.21395 0.51553 0.21720 0.51673 0.24953 0.51145 0.24933 0.50781 0.26760 0.50779 0.26644 0.50709 0.26288 0.50727 0.26471 0.51173 0.25762 0.51548 0.21815 0.51134 0.21866 0.51601 0.25089 0.51565 0.25151 0.50912 0.26217 0.51030 0.26336 0.50583 0.25421 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 30 31 32 33 O C C C C C C 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 -0.233873 0.312199 0.327445 0.327531 -0.562303 0.297415 -0.000536 -0.382599 -0.427666 -0.813907 -0.808205 -0.368581 -0.362752 0.433768 -0.403980 -0.378065 -0.806505 0.274029 0.267273 0.233733 0.239217 0.224589 0.225765 0.230030 0.228027 0.230651 0.266369 0.269996 0.233098 0.232842 0.228708 0.226333 0.239955 0.00000 -2.08131997e-01 -1.11751968e+00 9.33025129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5290 -2.8405 2.3715 3.7379 -72.8617 -101.4607 -102.9202 0.4945 4.4664 0.8015 19.5525 -9.0465 -10.5060 0.4945 4.4664 0.8015 13.0949 51.6384 56.4731 14.3967 7.3382 20.3714 -19.6019 8.9017 28.0928 -0.1529 -5852.0561 -651.5975 -746.0845 46.3116 -142.7260 22.7245 190.3633 -211.8595 188.6222 -1151.8666 -1214.4003 -252.0083 27.5394 -62.1624 8.8165 0 -693.6084548 7.794E-9 3.55E-5 14.5368132,-6.7258561,-7.8109572,0.3676386,3.320663,0.5958767 C01 [X(C16H16O1)] -0.208132 -1.1175197 0.9330251 @ 0.000029130 -0.000028900 0.000070001 0.000011025 -0.000024114 0.000046238 0.000005353 0.000002052 -0.000006521 0.000022469 0.000007210 -0.000006765 -0.000032929 -0.000004700 -0.000005030 0.000132274 0.000132589 0.000020938 -0.000038850 -0.000024565 -0.000172761 0.000004546 0.000036641 -0.000000053 -0.000023107 -0.000016052 0.000031832 -0.000005734 -0.000020997 0.000026933 -0.000010909 0.000002266 -0.000027983 -0.000028828 -0.000002620 -0.000013658 -0.000126707 -0.000046643 0.000020747 -0.000005758 0.000064942 -0.000017851 -0.000039253 -0.000049628 0.000016672 0.000055506 -0.000041302 0.000001876 0.000023379 -0.000016950 -0.000020789 0.000004600 -0.000004571 -0.000006301 0.000013769 -0.000014639 0.000009922 0.000006856 -0.000002178 -0.000001855 0.000002677 0.000004111 -0.000023368 -0.000001669 -0.000001480 -0.000003248 0.000005748 0.000000936 -0.000002790 0.000000511 0.000006299 0.000008458 0.000000562 0.000004228 0.000006626 0.000000512 -0.000011450 0.000022832 -0.000033247 -0.000003245 0.000020845 0.000029351 0.000016621 -0.000007072 0.000001235 0.000007182 -0.000004791 -0.000004588 0.000009752 -0.000008710 0.000000476 0.000010524 0.000020873 -0.000006713 -0.000008956 -0.000001880 0.000008315 0.000017636 0.000006636 208.17059999999992 AuxInfo=1/0/N:17,11,10,15,16,9,12,13,8,5,14,4,3,6,2,7,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s2s6;s2;s4s8;s3;s4;s6;s6;;s12s14;s13s14;s14;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000032755 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,11,10,15,16,9,12,13,8,5,14,4,3,6,2,7,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s2s6;s2;s4s8;s3;s4;s6;s6;;s12s14;s13s14;s14;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11792.inp" -scrdir="/scratch/" chk=000032755-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032755 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 16 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000047 0.158465 0.030125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.581013e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.7206064396 202 472 202 60 60 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 33 33 33 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 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,11,10,15,16,9,12,13,8,5,14,4,3,6,2,7,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s2s6;s2;s4s8;s3;s4;s6;s6;;s12s14;s13s14;s14;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404306 0.000000 4.249055 2.476038 0.000000 5.072349 2.858478 1.432320 0.000000 2.858335 1.420324 1.410479 2.449566 0.000000 2.402934 2.609744 5.055374 5.327424 3.846186 0.000000 1.274130 1.501798 3.824745 4.358125 2.508138 1.502806 0.000000 3.658794 1.419071 2.848749 2.467896 2.441948 3.106669 2.567401 0.000000 4.810740 2.448134 2.453735 1.416788 2.801218 4.502620 3.846475 1.410401 0.000000 5.199861 3.860980 1.518098 2.564159 2.540795 6.368419 5.044208 4.366771 3.852752 0.000000 6.557035 4.374997 2.563782 1.516611 3.846827 6.812803 5.874631 3.852046 2.545214 2.982282 0.000000 3.659944 3.111091 5.356284 5.377958 4.365533 1.420602 2.571427 3.157561 4.413337 6.724202 6.758705 0.000000 2.857123 3.846276 6.292225 6.618116 5.013994 1.421426 2.509653 4.360685 5.770961 7.552737 8.110024 2.442714 0.000000 5.079857 5.332325 7.723236 7.747026 6.623560 2.865739 4.366612 5.375779 6.672550 9.084929 9.125338 2.465030 2.462050 0.000000 4.818875 4.507927 6.744202 6.672740 5.776588 2.458015 3.855847 4.411478 5.607703 8.117264 7.991941 1.411108 2.814872 1.418611 0.000000 4.242901 5.037684 7.502793 7.698207 6.276652 2.457787 3.812990 5.329461 6.717818 8.810764 9.153117 2.818658 1.406296 1.422026 2.435767 0.000000 6.559371 6.823969 9.186331 9.138785 8.119459 4.383227 5.883495 6.770174 8.008762 10.555673 10.467768 3.857940 3.853001 1.517634 2.556779 2.557166 0.000000 2.534369 2.160365 2.178866 3.449072 1.095856 4.092314 2.664612 3.423674 3.896624 2.752967 4.738586 4.800534 5.094349 6.902010 6.183409 6.412615 8.402685 0.000000 3.993755 2.185712 3.942918 3.453534 3.439774 2.821433 2.806539 1.094657 2.173986 5.460929 4.718709 2.694549 3.939041 4.647439 3.740554 4.705259 5.965545 4.331709 0.000000 5.767057 3.439045 3.445175 2.171436 3.897631 5.169516 4.733083 2.170514 1.096558 4.732210 2.736611 4.898294 6.386331 7.009651 5.922068 7.189159 8.235715 4.992884 2.494655 0.000000 4.880630 4.054323 2.174550 3.480481 2.634847 6.370071 4.974729 4.866997 4.628127 1.102588 4.073601 6.871489 7.453414 9.139846 8.268021 8.754641 10.625219 2.382083 5.941975 5.599347 0.000000 6.000340 4.513630 2.183612 2.894631 3.278562 6.953669 5.739008 4.887288 4.226424 1.107282 2.958621 7.120043 8.216818 9.543121 8.470016 9.405928 10.969663 3.528341 5.966232 4.995000 1.786162 0.000000 5.837474 4.523857 2.183176 2.884230 3.284155 7.092819 5.733112 4.887865 4.215569 1.107155 2.936717 7.516625 8.223035 9.843062 8.913135 9.510072 11.324527 3.527633 5.956005 4.973280 1.785532 1.775846 0.000000 6.880149 4.895134 2.889292 2.180536 4.212748 7.424153 6.354443 4.506530 3.279815 2.950590 1.107199 7.538150 8.648107 9.868157 8.813327 9.769364 11.249976 4.986887 5.393359 3.499931 4.010955 3.086306 2.494554 0.000000 7.030407 4.893327 2.883857 2.180875 4.212266 7.304493 6.371073 4.511365 3.291228 2.937637 1.107151 7.155445 8.656798 9.584128 8.378635 9.683528 10.908363 4.992697 5.412083 3.525616 4.005073 2.503390 3.043971 1.774320 0.000000 7.175386 4.877687 3.482036 2.175934 4.625374 7.123017 6.361981 4.050242 2.641172 4.074464 1.102919 6.928270 8.409086 9.209140 8.051877 9.344990 10.472879 5.605861 4.720407 2.366591 5.157741 4.020726 4.002903 1.786557 1.787225 0.000000 3.991332 2.821011 4.730153 4.646993 3.940262 2.183373 2.805462 2.690473 3.739180 6.084200 5.948178 1.094885 3.438785 3.450621 2.171912 3.913193 4.727525 4.511493 2.433213 4.212523 6.335665 6.354710 6.911738 6.809527 6.254253 6.104159 0.000000 2.542646 4.098721 6.431054 6.900790 5.101433 2.165520 2.673321 4.800321 6.180727 7.588479 8.401740 3.427292 1.095105 3.459176 3.909700 2.183588 4.738809 5.022650 4.512833 6.871561 7.384237 8.355404 8.185890 8.816928 8.989061 8.781719 4.334147 0.000000 5.772971 5.170734 7.211835 7.005462 6.387745 3.447265 4.739576 4.892184 5.918140 8.574998 8.209907 2.171991 3.911527 2.177145 1.096764 3.432004 2.760478 6.871697 4.209955 6.097177 8.804430 8.806821 9.394871 9.114646 8.520205 8.175857 2.492127 5.006225 0.000000 4.905062 5.979092 8.442875 8.678436 7.181061 3.447920 4.678972 6.311522 7.704703 9.720458 10.141188 3.915471 2.169761 2.179808 3.431267 1.096829 2.759058 7.239793 5.673791 8.167529 9.609448 10.364529 10.386464 10.709432 10.704350 10.337793 5.010016 2.515107 4.340821 0.000000 6.962838 7.380806 9.803568 9.743719 8.710628 4.902438 6.375394 7.310883 8.572570 11.194785 11.083615 4.599401 4.127556 2.180135 3.411212 2.748406 1.104444 8.983765 6.447779 8.769819 11.256953 11.684580 11.902812 11.808159 11.604160 11.066164 5.540626 4.855107 3.725870 2.564280 0.000000 7.216806 7.140576 9.402929 9.207842 8.454653 4.904036 6.393555 6.894202 8.019021 10.803820 10.446610 4.101254 4.624598 2.181121 2.704426 3.449301 1.103774 8.848775 6.033680 8.118105 10.969772 11.141614 11.571372 11.288247 10.862140 10.352037 4.792046 5.590366 2.482663 3.782469 1.788634 0.000000 6.902191 7.360534 9.687509 9.752928 8.570442 4.877379 6.337663 7.455684 8.709730 10.985995 11.104397 4.380242 4.309075 2.173685 3.125524 3.038403 1.107610 8.747061 6.747230 9.012126 10.973765 11.362195 11.816659 11.903469 11.468739 11.175789 5.216127 5.132254 3.260350 3.113075 1.779459 1.781516 0.000000 C16H16O 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 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,11,10,15,16,9,12,13,8,5,14,4,3,6,2,7,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s2s6;s2;s4s8;s3;s4;s6;s6;;s12s14;s13s14;s14;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2194584 0.2087940 0.1860139 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= 9045 NPrTT= 46158 LenC2= 7939 LenP2D= 25965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.86D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -693.297088699771 -693.326601944417 -0.029513244645 -693.475671498738 -0.149069554321 -692.928585522572 0.547085976166 -693.566150730744 -0.637565208172 -693.602911304324 -0.036760573580 -693.607804080558 -0.004892776233 -693.608255596327 -0.000451515770 -693.608306598630 -0.000051002303 -693.608308493294 -0.000001894664 -693.608443379602 -0.000134886308 -693.608443363595 0.000000016007 -693.608443659537 -0.000000295942 -693.608443843362 -0.000000183825 -693.608443875966 -0.000000032604 -693.608443877264 -0.000000001298 -693.608443877317 -0.000000000053 -693.608443877356 -0.000000000039 -693.608443877 18 6.899600439865e+02 -3.747548141166e+03 1.296259046863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389160. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 5.62D+02 1.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.65D+02 2.31D+00. 99 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 4.22D-01 6.77D-02. 99 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 1.60D-04 9.76D-04. 64 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 1.88D-08 1.16D-05. 6 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.11D-12 7.53D-08. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 9.92D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.026 0.488 169.299 8.932 -3.467 101.262 459.614 0.322 383.504 25.265 -14.060 176.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1932.900S 2017-04-30T19:29:02.000+02:00 -18.74158 -9.97971 -9.92558 -9.92198 -9.91770 -9.91554 -9.91368 -9.91351 -9.91031 -9.90931 -9.90835 -9.90782 -9.90725 -9.90339 -9.89836 -9.89829 -9.89445 -0.93490 -0.78749 -0.78363 -0.72130 -0.70620 -0.69541 -0.67910 -0.64488 -0.63382 -0.61454 -0.56326 -0.55208 -0.53922 -0.52883 -0.49478 -0.45897 -0.42940 -0.42692 -0.41929 -0.40477 -0.39104 -0.38958 -0.38010 -0.37710 -0.37593 -0.36741 -0.35814 -0.35793 -0.35359 -0.34550 -0.33887 -0.33633 -0.31714 -0.31575 -0.30619 -0.30091 -0.29537 -0.29279 -0.23170 -0.22490 -0.22283 -0.21826 -0.19304 -0.09333 -0.04629 -0.03995 -0.03486 0.01143 0.07922 0.08569 0.08899 0.09724 0.09821 0.11127 0.11461 0.13154 0.13508 0.13920 0.14132 0.14394 0.14968 0.15156 0.15719 0.16216 0.16710 0.16906 0.17493 0.18514 0.19577 0.20089 0.20527 0.21183 0.22593 0.22836 0.23695 0.24268 0.25044 0.25629 0.26155 0.26865 0.27517 0.27983 0.29030 0.29981 0.31282 0.31494 0.32744 0.33562 0.34097 0.34551 0.35370 0.35779 0.35989 0.36652 0.37305 0.37804 0.38408 0.38837 0.39076 0.39973 0.40314 0.40932 0.41230 0.41531 0.42202 0.43165 0.43762 0.44188 0.45238 0.47062 0.48185 0.48849 0.49599 0.50171 0.51403 0.52645 0.53869 0.55594 0.56654 0.57487 0.60340 0.62789 0.63327 0.64077 0.65791 0.67022 0.69095 0.70283 0.71769 0.75148 0.76709 0.80864 0.82810 0.83625 0.84656 0.87046 0.89398 0.91861 0.91931 0.93588 0.96928 0.97773 0.98435 0.99597 1.00802 1.01143 1.04086 1.04375 1.06505 1.06899 1.08194 1.08770 1.09643 1.12369 1.13727 1.14691 1.18071 1.19703 1.21460 1.21877 1.24699 1.27285 1.34664 1.36027 1.36614 1.45833 1.47224 1.67352 22.27956 22.41507 22.51625 22.55222 22.57061 22.57739 22.60958 22.62765 22.64039 22.64961 22.67347 22.69016 22.71225 22.72464 22.78334 22.80196 41.55791 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 30 31 32 33 O C C C C C C 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 -0.233865 0.312296 0.327556 0.327458 -0.562406 0.297223 -0.000592 -0.382587 -0.427617 -0.813949 -0.808222 -0.368344 -0.362695 0.433662 -0.403875 -0.378103 -0.806486 0.274045 0.267242 0.233721 0.239229 0.224590 0.225761 0.230038 0.228028 0.230657 0.266344 0.269944 0.233070 0.232859 0.228722 0.226333 0.239965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.233865 0.312296 0.327556 0.327458 -0.288361 0.297223 -0.000592 -0.115345 -0.193897 -0.124369 -0.119499 -0.102000 -0.092751 0.433662 -0.170805 -0.145245 -0.111466 0.00000 1.19106288e-01 -1.45441545e+00 1.82154056e-01 2.86026449e+02 4.87886515e-01 1.69299342e+02 8.93160096e+00 -3.46748150e+00 1.01261738e+02 -16.4229 -11.3291 -3.5413 0.0004 0.0007 0.0007 4.7503 34.0984 52.1653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0415 34.0755 52.1150 66.8215 98.5474 116.0336 141.2856 167.1836 182.8954 201.3768 226.4581 263.0686 291.0586 305.9417 344.3345 360.4915 404.1741 412.8388 439.3241 478.1660 508.1778 526.0258 577.4533 585.8775 633.1360 653.8401 691.1622 729.4388 735.3383 757.6972 782.1645 833.6377 839.7627 850.1219 862.0506 924.2758 959.7485 965.9779 977.3958 986.6851 991.2850 993.6110 1007.2557 1018.7712 1032.1005 1046.5030 1053.8783 1123.3290 1125.4021 1153.4723 1192.7515 1200.4165 1224.6116 1236.5489 1274.8007 1295.4706 1310.6635 1368.5869 1373.2254 1392.1432 1397.7778 1401.6514 1406.7284 1409.4277 1461.4408 1466.1962 1468.8705 1473.3676 1475.3303 1476.4502 1493.7643 1501.3054 1529.3161 1571.3376 1579.3964 1617.0585 1621.4315 2969.7624 2971.1837 2976.3248 3040.9106 3044.3626 3057.7679 3086.2070 3087.8891 3089.9236 3122.9648 3123.9510 3125.4296 3141.0062 3152.0094 3156.5151 3159.5241 1.0236 3.9894 4.0757 3.6159 4.8339 1.0781 3.0137 1.2169 4.3289 2.7836 4.5605 4.1096 2.5682 3.9977 3.6097 4.7193 3.1115 3.0457 2.8214 2.9694 4.1347 4.5674 4.1565 5.5005 6.8116 5.4087 3.8200 3.1227 4.4572 2.3400 4.8537 2.0231 1.7066 1.9662 1.3706 1.4465 1.8257 1.6649 1.3162 1.3921 1.3860 1.6243 2.2049 2.1608 1.4760 1.5858 1.6631 1.8740 1.4926 1.7966 1.1865 2.1111 2.9529 2.4491 2.1173 1.8229 1.3587 4.9553 5.8184 1.2356 1.2256 1.6980 2.1014 3.0870 1.0479 1.1715 1.1024 1.0607 1.0458 1.2430 2.2328 2.6737 8.6540 6.0218 6.7978 6.2338 6.4585 1.0376 1.0384 1.0388 1.0967 1.0967 1.0947 1.0985 1.0999 1.0979 1.0883 1.0886 1.0889 1.0913 1.0954 1.0947 1.0958 0.0002 0.0027 0.0065 0.0095 0.0277 0.0086 0.0354 0.0200 0.0853 0.0665 0.1378 0.1676 0.1282 0.2205 0.2522 0.3613 0.2995 0.3058 0.3208 0.4000 0.6291 0.7446 0.8166 1.1124 1.6088 1.3623 1.0752 0.9790 1.4200 0.7915 1.7495 0.8284 0.7091 0.8372 0.6001 0.7281 0.9908 0.9153 0.7408 0.7985 0.8024 0.9448 1.3180 1.3213 0.9263 1.0233 1.0883 1.3933 1.1138 1.4084 0.9945 1.7924 2.6091 2.2064 2.0273 1.8025 1.3752 5.4685 6.4645 1.4109 1.4108 1.9655 2.4501 3.6130 1.3187 1.4838 1.4014 1.3566 1.3412 1.5965 2.9354 3.5506 11.9251 8.7602 9.9909 9.6041 10.0042 5.3916 5.4012 5.4220 5.9751 5.9886 6.0303 6.1646 6.1789 6.1758 6.2539 6.2595 6.2672 6.3437 6.4120 6.4264 6.4450 0.7443 1.4673 0.8273 0.3257 1.6506 0.2318 0.1561 1.6873 0.9031 2.3252 0.4686 7.3095 0.2466 1.0055 3.0712 0.6911 0.8108 0.3828 6.3885 13.5624 3.3770 6.2638 1.6250 12.1485 0.5782 0.4674 13.0146 0.3203 1.1250 50.3308 11.7085 36.2380 17.4260 12.3699 12.1483 9.5373 29.2749 9.4344 1.0616 0.2336 7.8343 3.2187 0.5159 1.9421 17.3023 25.4164 0.3919 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