Gaussian 09 GINC-KIMIK2073 CBGUSER 000080432 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,3,10,12,11,13,4,5,8,9,6,7,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12631.inp" -scrdir="/scratch/" chk=000080432.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080432 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 16 16 12 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 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 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 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 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 R35 R36 1 2 3 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 6 7 4 5 20 21 6 22 23 7 24 25 8 9 10 12 11 13 14 26 15 27 16 28 17 29 18 30 19 31 18 32 19 33 34 35 1.2287 1.2287 1.5323 1.5321 1.0969 1.0971 1.5186 1.0934 1.0962 1.5185 1.0959 1.0939 1.4826 1.4827 1.3808 1.3808 1.3809 1.3809 1.395 1.0853 1.3948 1.0854 1.395 1.0861 1.3948 1.086 1.3946 1.0861 1.3948 1.086 1.395 1.0861 1.3948 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 1 1 4 2 2 5 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 4 8 8 5 9 9 10 12 12 11 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 113.5923 109.9147 108.4082 108.6921 109.4657 106.5296 111.788 110.3394 108.8919 110.2307 107.5564 107.9062 111.7983 109.3049 109.5931 107.855 110.2156 107.9785 121.961 119.1842 118.8391 121.9412 119.1746 118.8695 118.9718 118.9801 122.0481 118.9736 118.9847 122.0417 118.9772 122.5356 118.4787 118.9795 122.534 118.4765 118.9725 121.9108 119.1156 118.9731 121.8988 119.1269 119.9999 120.0121 119.9876 119.9996 120.0199 119.98 119.9986 120.007 119.9943 120.0055 120.0092 119.9853 120.0037 119.9988 119.9975 120.0006 119.9888 120.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 22 22 23 23 3 3 24 24 25 25 1 1 4 4 2 2 5 5 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 1 8 1 8 1 8 2 9 2 9 2 9 10 12 10 12 11 13 11 13 14 26 14 26 16 28 16 28 15 27 15 27 17 29 17 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 61.5957 -61.4524 -179.7097 -60.4216 176.5303 58.273 -176.4936 60.4583 -57.799 57.8052 177.1451 -64.7013 -179.5015 -60.1616 57.992 -63.5161 55.8239 173.9774 26.1576 -152.3892 149.2674 -29.2793 -93.3274 88.1259 29.3313 -149.2662 -90.8608 90.5417 151.4817 -27.1158 151.4071 -28.6091 -30.0051 149.9787 151.3651 -28.6611 -29.998 149.9758 179.9922 -1.0903 0.0088 178.9264 -179.9861 -0.3784 -0.0028 179.6049 179.982 -1.1878 0.0091 178.8393 -179.9738 -0.377 -0.0009 179.596 -0.0123 179.7594 -178.9741 0.7976 -0.0085 179.7373 -178.8866 0.8593 0.0002 179.903 -179.6186 0.2841 -0.0079 179.9118 -179.616 0.3037 0.0099 179.9698 -179.7619 0.198 0.0 179.9662 -179.746 0.2202 -0.0038 -179.9637 -179.9066 0.1335 0.0083 -179.9579 -179.9114 0.1223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9730 LenP2D= 31559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.94D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00356 0.00443 0.00496 0.00605 0.00991 0.01907 0.01923 0.02062 0.02154 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02194 0.02199 0.02237 0.02243 0.02251 0.02256 0.02301 0.02304 0.03264 0.03291 0.03926 0.04072 0.04165 0.04785 0.05271 0.05412 0.08512 0.09658 0.09747 0.12212 0.12819 0.13188 0.14360 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16096 0.21624 0.21962 0.22000 0.22001 0.22003 0.22087 0.23207 0.23473 0.24061 0.24782 0.25000 0.25032 0.26042 0.26233 0.27312 0.29478 0.29533 0.31164 0.31909 0.32862 0.34045 0.34075 0.34142 0.34283 0.34336 0.34599 0.35145 0.35264 0.35267 0.35269 0.35272 0.35273 0.35279 0.35287 0.35356 0.35364 0.35855 0.42432 0.42451 0.42704 0.43195 0.45383 0.46482 0.46490 0.46568 0.47996 0.48511 0.48643 0.50563 0.84581 0.91624 RFO step: Lambda=-1.53124492D-08. 1 2 0.00043289 0.00000005 0.00000008 0.00000008 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 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.39902 2.39901 2.91452 2.91430 2.08921 2.08922 2.89033 2.09214 2.09729 2.89028 2.09733 2.09214 2.84483 2.84491 2.68629 2.68710 2.68630 2.68709 2.66720 2.06875 2.66718 2.06874 2.66156 2.06965 2.66157 2.06965 2.67304 2.07013 2.67304 2.07014 2.67663 2.07028 2.67663 2.07028 2.07091 2.07090 1.99204 1.90474 1.88723 1.88729 1.90484 1.88510 1.99438 1.90984 1.91288 1.91965 1.88002 1.84060 1.99456 1.91285 1.90992 1.87978 1.91961 1.84063 2.11418 2.09679 2.07216 2.11427 2.09680 2.07206 2.13822 2.06664 2.07832 2.13810 2.06677 2.07831 2.10044 2.10039 2.08234 2.10046 2.10036 2.08235 2.10409 2.05917 2.11993 2.10408 2.05918 2.11992 2.09642 2.09282 2.09394 2.09642 2.09282 2.09394 2.09426 2.09490 2.09402 2.09427 2.09489 2.09403 2.09283 2.09454 2.09581 2.09283 2.09451 2.09585 1.18496 -0.97612 -2.98653 -0.92854 -3.08962 1.18315 -2.97499 1.14711 -0.86330 1.18468 -2.98701 -0.97654 -2.97535 -0.86386 1.14661 -0.92881 1.18268 -3.09003 0.02373 -3.12859 2.17954 -0.97279 -2.10606 1.02480 0.02366 -3.12885 -2.10604 1.02463 2.17967 -0.97284 -3.10955 0.03300 0.04266 -3.09798 -3.10970 0.03298 0.04270 -3.09780 -3.14070 0.00613 -0.00006 -3.13642 3.13979 -0.00127 -0.00088 3.14124 -3.14046 0.00635 0.00003 -3.13635 3.13956 -0.00148 -0.00097 3.14117 0.00086 -3.13902 3.13728 -0.00261 0.00084 -3.13912 3.13727 -0.00268 0.00103 -3.14070 -3.14112 0.00034 0.00104 -3.14066 -3.14112 0.00037 -0.00072 -3.14140 3.13916 -0.00151 -0.00078 -3.14148 3.13918 -0.00153 -0.00022 3.14045 3.14151 -0.00101 -0.00016 3.14055 3.14154 -0.00094 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 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0.00000 0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 0.00006 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00006 -0.00006 -0.00002 -0.00004 -0.00004 -0.00005 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 0.00004 0.00003 0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00003 -0.00002 -0.00004 0.00004 -0.00009 -0.00009 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00005 -0.00002 0.00006 -0.00006 -0.00002 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00023 0.00019 0.00022 0.00022 0.00018 0.00021 0.00025 0.00020 0.00023 0.00029 0.00029 0.00026 0.00032 0.00032 0.00030 0.00030 0.00031 0.00028 0.00008 0.00000 0.00011 0.00003 0.00012 0.00003 -0.00010 -0.00007 -0.00009 -0.00006 -0.00009 -0.00005 -0.00034 -0.00016 -0.00026 -0.00008 -0.00010 0.00012 -0.00013 0.00009 0.00016 0.00018 -0.00001 0.00000 -0.00013 -0.00012 0.00004 0.00005 0.00018 0.00017 -0.00004 -0.00005 -0.00015 -0.00014 0.00007 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00006 0.00000 -0.00007 -0.00001 -0.00006 0.00000 -0.00006 -0.00001 -0.00001 -0.00007 0.00001 -0.00005 0.00000 -0.00007 0.00003 -0.00004 0.00004 0.00010 -0.00002 0.00004 0.00002 0.00009 -0.00003 0.00004 0.00006 0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00003 -0.00003 0.00004 -0.00011 -0.00011 0.00000 0.00004 0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 -0.00004 -0.00001 0.00006 -0.00005 -0.00002 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00021 0.00019 0.00023 0.00020 0.00017 0.00022 0.00020 0.00018 0.00022 0.00026 0.00031 0.00027 0.00029 0.00033 0.00029 0.00028 0.00033 0.00029 -0.00001 0.00002 0.00002 0.00005 0.00001 0.00004 -0.00023 -0.00010 -0.00024 -0.00011 -0.00021 -0.00009 -0.00045 -0.00028 -0.00048 -0.00030 -0.00017 0.00004 -0.00029 -0.00009 0.00019 0.00022 0.00002 0.00005 -0.00013 -0.00010 0.00004 0.00006 0.00020 0.00021 -0.00001 0.00001 -0.00014 -0.00012 0.00006 0.00008 -0.00004 -0.00006 -0.00007 -0.00009 -0.00003 -0.00006 -0.00004 -0.00007 -0.00008 -0.00004 -0.00010 -0.00006 -0.00008 -0.00004 -0.00009 -0.00006 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00006 0.00004 -0.00003 0.00006 0.00011 0.00002 0.00007 0.00004 0.00011 0.00001 0.00007 2.39908 2.39907 2.91452 2.91429 2.08920 2.08922 2.89030 2.09217 2.09727 2.89024 2.09730 2.09218 2.84473 2.84480 2.68630 2.68714 2.68631 2.68713 2.66717 2.06874 2.66716 2.06873 2.66151 2.06965 2.66153 2.06966 2.67302 2.07013 2.67302 2.07014 2.67662 2.07028 2.67663 2.07027 2.07090 2.07089 1.99204 1.90476 1.88721 1.88730 1.90485 1.88509 1.99441 1.90985 1.91283 1.91964 1.88005 1.84058 1.99457 1.91283 1.90993 1.87983 1.91959 1.84060 2.11414 2.09678 2.07222 2.11422 2.09678 2.07213 2.13821 2.06667 2.07831 2.13811 2.06678 2.07829 2.10044 2.10037 2.08236 2.10046 2.10035 2.08236 2.10409 2.05909 2.12001 2.10409 2.05910 2.12000 2.09643 2.09284 2.09391 2.09643 2.09284 2.09392 2.09427 2.09491 2.09401 2.09427 2.09490 2.09401 2.09284 2.09452 2.09583 2.09283 2.09449 2.09586 1.18517 -0.97593 -2.98630 -0.92834 -3.08945 1.18337 -2.97479 1.14729 -0.86308 1.18495 -2.98670 -0.97627 -2.97507 -0.86353 1.14690 -0.92852 1.18302 -3.08974 0.02372 -3.12858 2.17956 -0.97274 -2.10605 1.02484 0.02343 -3.12896 -2.10628 1.02451 2.17946 -0.97293 -3.11000 0.03272 0.04218 -3.09828 -3.10987 0.03302 0.04241 -3.09789 -3.14050 0.00635 -0.00005 -3.13637 3.13966 -0.00138 -0.00084 3.14130 -3.14026 0.00656 0.00002 -3.13634 3.13943 -0.00160 -0.00091 3.14124 0.00083 -3.13908 3.13721 -0.00270 0.00081 -3.13917 3.13723 -0.00275 0.00095 -3.14074 -3.14122 0.00028 0.00096 -3.14070 -3.14121 0.00031 -0.00072 -3.14145 3.13918 -0.00154 -0.00077 -3.14154 3.13922 -0.00156 -0.00016 3.14057 3.14152 -0.00093 -0.00012 3.14066 3.14155 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001480 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.015384e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 6 7 4 5 20 21 6 22 23 7 24 25 8 9 10 12 11 13 14 26 15 27 16 28 17 29 18 30 19 31 18 32 19 33 34 35 1.2695 1.2695 1.5423 1.5422 1.1056 1.1056 1.5295 1.1071 1.1098 1.5295 1.1099 1.1071 1.5054 1.5055 1.4215 1.422 1.4215 1.4219 1.4114 1.0947 1.4114 1.0947 1.4084 1.0952 1.4084 1.0952 1.4145 1.0955 1.4145 1.0955 1.4164 1.0955 1.4164 1.0955 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 1 1 4 2 2 5 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 4 8 8 5 9 9 10 12 12 11 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 114.1356 109.1338 108.1304 108.134 109.1395 108.008 114.2695 109.4259 109.5997 109.9877 107.7173 105.4588 114.2798 109.5985 109.4302 107.7035 109.9856 105.4603 121.1337 120.1372 118.7263 121.139 120.1379 118.7201 122.511 118.41 119.079 122.5042 118.4172 119.0785 120.3465 120.3433 119.3095 120.3473 120.342 119.31 120.5554 117.9816 121.463 120.5552 117.9822 121.4626 120.1162 119.9096 119.9741 120.1163 119.9095 119.9741 119.9923 120.0289 119.9788 119.9926 120.0285 119.9789 119.9106 120.0082 120.0812 119.9101 120.0065 120.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 22 22 23 23 3 3 24 24 25 25 1 1 4 4 2 2 5 5 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 1 8 1 8 1 8 2 9 2 9 2 9 10 12 10 12 11 13 11 13 14 26 14 26 16 28 16 28 15 27 15 27 17 29 17 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 67.8934 -55.9275 -171.1157 -53.2012 -177.022 67.7897 -170.4545 65.7247 -49.4635 67.8774 -171.1433 -55.9515 -170.4751 -49.4958 65.696 -53.2166 67.7626 -177.0456 1.3595 -179.2553 124.8782 -55.7365 -120.6684 58.7169 1.3556 -179.2702 -120.6674 58.7068 124.886 -55.7398 -178.1641 1.8906 2.4444 -177.501 -178.1729 1.8898 2.4464 -177.4909 -179.9487 0.3512 -0.0037 -179.7038 179.8966 -0.0729 -0.0506 179.9799 -179.935 0.3636 0.0019 -179.6995 179.8838 -0.085 -0.0557 179.9756 0.0495 -179.8527 179.7527 -0.1495 0.048 -179.8581 179.7524 -0.1537 0.0589 -179.9488 -179.9726 0.0196 0.0594 -179.9467 -179.9729 0.021 -0.0414 -179.9888 179.8607 -0.0867 -0.0446 -179.9937 179.8615 -0.0877 -0.0127 179.9347 179.9951 -0.0576 -0.009 179.9401 179.9971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,3,10,12,11,13,4,5,8,9,6,7,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.842896 0.000000 2.818519 2.831682 0.000000 2.406533 3.145491 1.532325 0.000000 3.173854 2.406170 1.532144 2.564126 0.000000 1.228702 4.133782 2.526209 1.518633 3.068559 0.000000 4.129230 1.228698 2.526092 3.031552 1.518486 3.656941 0.000000 2.341895 4.754336 3.852330 2.583893 4.208043 1.482623 4.381139 0.000000 4.722972 2.341865 3.839763 4.147108 2.584256 4.350324 1.482721 4.750821 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175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 1.13246 0.85920 0.97163 0.85956 1.05143 1.24271 1.10200 0.36235 0.40859 0.21255 1.13246 0.85920 0.97158 0.85979 1.03978 1.25419 1.10226 0.35970 0.41103 0.21246 1.17424 0.81420 0.72152 0.64359 0.84695 0.89137 0.93705 0.08344 0.17032 0.14155 1.17419 0.81411 0.72394 0.65657 0.89415 0.90670 0.90926 0.14440 0.14859 0.17740 1.17419 0.81412 0.72409 0.65370 0.89415 0.90666 0.90932 0.14516 0.14697 0.17823 1.17457 0.81370 0.79271 0.34749 0.72610 0.88077 0.88039 0.14168 0.09603 0.04576 1.17457 0.81369 0.79273 0.34943 0.71793 0.88879 0.88041 0.14581 0.09238 0.04500 1.17429 0.81381 0.75977 0.39652 0.82997 0.91057 0.91012 0.10352 -0.08365 -0.15486 1.17429 0.81381 0.75986 0.39638 0.82810 0.91258 0.90968 0.10511 -0.08711 -0.15375 1.17433 0.81397 0.75372 0.53983 0.81569 0.92795 0.89942 0.15681 0.14506 0.13655 1.17433 0.81397 0.75377 0.53978 0.81306 0.93101 0.89883 0.16387 0.13889 0.13704 1.17435 0.81396 0.75516 0.53879 0.80938 0.91226 0.91330 0.20532 0.06116 0.19802 1.17435 0.81396 0.75513 0.53889 0.80721 0.91528 0.91259 0.20845 0.05851 0.19791 1.17437 0.81408 0.75493 0.51509 0.81290 0.90624 0.90775 0.20777 -0.00954 0.16932 1.17437 0.81408 0.75494 0.51510 0.81043 0.90930 0.90718 0.21154 -0.01381 0.16944 1.17438 0.81410 0.75645 0.51221 0.80240 0.92570 0.89759 0.14691 0.11701 0.08296 1.17438 0.81410 0.75645 0.51217 0.80015 0.92855 0.89717 0.15167 0.11106 0.08366 1.17440 0.81411 0.75890 0.51119 0.80380 0.92606 0.89022 0.19200 0.13213 0.03065 1.17440 0.81411 0.75892 0.51127 0.80056 0.92979 0.88967 0.19099 0.13269 0.03120 0.51435 0.25207 0.51481 0.25460 0.51425 0.21158 0.51186 0.24872 0.51185 0.24821 0.51442 0.21523 0.52145 0.22213 0.52139 0.22182 0.51542 0.21266 0.51548 0.21271 0.52043 0.24340 0.52046 0.24329 0.52020 0.24267 0.52018 0.24274 0.52000 0.24210 0.52003 0.24200 0.0372 2.4828 0.0026 2.4831 -105.0689 -100.0685 -114.9340 0.0889 -16.1054 0.0650 1.6215 6.6220 -8.2435 0.0889 -16.1054 0.0650 1.0797 25.2280 -0.0302 -0.1138 30.4496 0.6820 0.5722 30.6597 0.3105 18.1451 -4470.2315 -2027.7494 -823.2156 7.9272 -158.6832 -2.9706 -0.2482 -36.3956 0.2248 -941.6532 -820.9787 -510.2332 0.8849 -20.6955 -1.2846 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 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,3,10,12,11,13,4,5,8,9,6,7,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768787 0.000000 2.837984 2.838239 0.000000 2.441080 3.121764 1.542299 0.000000 3.121726 2.441117 1.542180 2.588848 0.000000 1.269505 4.222910 2.580162 1.529498 3.208829 0.000000 4.222882 1.269504 2.580188 3.208811 1.529470 4.015109 0.000000 2.407695 5.150897 3.970656 2.611316 4.596683 1.505420 5.143597 0.000000 5.151008 2.407739 3.970621 4.596789 2.611243 5.143759 1.505461 6.190836 0.000000 3.704439 5.230994 4.542263 3.008414 5.300824 2.566583 5.553506 1.421524 6.668151 0.000000 5.231020 3.704428 4.541933 5.300806 3.008158 5.553591 2.566541 6.668105 1.421530 7.385331 0.000000 2.823740 6.366601 5.094556 3.901840 5.551072 2.514990 6.193040 1.421953 7.063873 2.451018 7.323909 0.000000 6.366842 2.823945 5.094714 5.551373 3.901842 6.193379 2.515117 7.064085 1.421949 7.324185 2.451013 7.978529 0.000000 4.865171 6.477746 5.953066 4.419606 6.668517 3.854003 6.844854 2.457680 7.865775 1.411421 8.570680 2.825814 8.417069 0.000000 6.477874 4.865221 5.952729 6.668597 4.419333 6.845079 3.853989 7.865928 2.457684 8.570882 1.411409 8.416999 2.825817 9.677245 0.000000 4.231981 7.423772 6.382626 5.068748 6.867431 3.818732 7.371818 2.458027 8.202706 2.828997 8.516549 1.408434 8.991231 2.450545 9.540128 0.000000 7.424081 4.232195 6.382686 6.867779 5.068675 7.372257 3.818840 8.203081 2.458029 8.516997 2.828985 8.991396 1.408444 9.540378 2.450542 9.965304 0.000000 5.078484 7.474094 6.747005 5.279602 7.350989 4.344115 7.657453 2.839356 8.562681 2.448760 9.082820 2.446297 9.191445 1.414510 10.123139 1.416412 10.219794 0.000000 7.474371 5.078635 6.746857 7.351248 5.279421 7.657855 4.344171 8.563044 2.839367 9.083247 2.448752 9.191599 2.446310 10.123370 1.414512 10.219777 1.416414 10.653684 0.000000 2.689290 3.914377 1.105561 2.172265 2.159143 2.776362 3.501852 4.217463 4.759388 4.980366 5.076846 5.165147 5.992541 6.359570 6.471863 6.503263 7.210671 7.015836 7.417834 0.000000 3.914090 2.689903 1.105566 2.159203 2.172238 3.501810 2.776640 4.759480 4.217646 5.077314 4.980178 5.992458 5.165583 6.472404 6.359356 7.210744 6.503561 7.418172 7.015854 1.788930 0.000000 3.183078 2.457673 2.177193 1.107112 2.807410 2.173174 2.855845 2.864148 4.194658 2.893227 5.117710 4.217398 4.921378 4.241259 6.415075 5.233793 6.258084 5.245598 6.904836 3.086292 2.524875 0.000000 3.136735 3.836353 2.181468 1.109839 3.529782 2.145758 4.135285 2.850123 5.585532 2.935670 6.350024 4.171071 6.467601 4.272469 7.728485 5.197915 7.823499 5.241193 8.379472 2.557942 2.422913 1.764216 0.000000 3.836509 3.136608 2.181364 3.529847 1.109861 4.135449 2.145568 5.585573 2.849731 6.350159 2.935070 6.467462 4.170674 7.728532 4.271745 7.823307 5.197354 8.379359 5.240496 2.423043 2.557729 3.849781 4.348966 0.000000 2.457856 3.183119 2.177143 2.807628 1.107111 2.856088 2.173121 4.194710 2.864027 5.117840 2.892913 4.921180 4.217347 6.415047 4.240955 6.257782 5.233687 6.904608 5.245400 2.524684 3.086306 3.098987 3.849997 1.764250 0.000000 4.060865 4.580485 4.153333 2.640658 5.012720 2.802551 5.111414 2.188946 6.325939 1.094734 7.210549 3.448300 6.890553 2.168714 8.430892 3.923671 8.157499 3.435744 8.854701 4.738932 4.475787 2.312932 2.419736 6.056249 5.057503 0.000000 4.580304 4.060746 4.152776 5.012485 2.640286 5.111268 2.802422 6.325654 2.188934 7.210314 1.094729 6.890033 3.448283 8.430466 2.168704 8.156817 3.923654 8.854053 3.435735 4.475076 4.738485 5.057151 6.055934 2.419180 2.312449 7.126561 0.000000 2.456523 6.626950 5.124688 4.196826 5.430705 2.675970 6.245458 2.163979 7.013570 3.432420 7.064216 1.095210 8.048359 3.920717 8.120230 2.189387 8.988558 3.449001 9.022995 5.033340 6.125366 4.664973 4.596169 6.229877 4.656253 4.340082 6.503085 0.000000 6.627224 2.456822 5.125070 5.431095 4.196955 6.245827 2.676156 7.013793 2.163984 7.064506 3.432424 8.048378 1.095213 8.120318 3.920723 8.988420 2.189394 9.022865 3.449013 6.125715 5.034080 4.656529 6.230105 4.595953 4.665026 6.503626 4.340074 8.259691 0.000000 5.835776 6.842023 6.589687 5.050590 7.352877 4.739318 7.378621 3.449137 8.414457 2.175798 9.242766 3.921279 8.827329 1.095467 10.333114 3.443372 9.962149 2.179271 10.664873 7.077589 6.965817 4.729475 4.784939 8.424666 7.212259 2.493567 9.193188 5.016163 8.407091 0.000000 6.842113 5.835794 6.589212 7.352894 5.050252 7.378809 4.739274 8.414602 3.449142 9.242958 2.175788 8.827256 3.921285 10.333111 1.095470 9.961897 3.443374 10.664643 2.179276 6.965084 7.077191 7.212246 8.424567 4.784162 4.729115 9.193592 2.493559 8.406999 5.016172 11.056279 0.000000 4.882665 8.376655 7.268721 6.036825 7.671851 4.688862 8.231521 3.449923 8.968687 3.924542 9.155145 2.174457 9.782138 3.443176 10.106111 1.095546 10.676665 2.181099 10.828696 7.305901 8.152110 6.250157 6.200657 8.579400 6.963864 5.019208 8.745610 2.528370 9.852136 4.348422 10.436010 0.000000 8.377025 4.882920 7.268870 7.672282 6.036786 8.232038 4.688987 8.969170 3.449919 9.155717 3.924527 9.782422 2.174458 10.106498 3.443172 10.676797 1.095543 10.828850 2.181099 8.152131 7.306316 6.964271 8.579677 6.200113 6.250087 8.746411 5.019188 9.852385 2.528366 10.436402 4.348424 11.401477 0.000000 6.149986 8.455041 7.830545 6.349107 8.429003 5.439929 8.681233 3.935232 9.546284 3.441129 10.073986 3.439225 10.106086 2.179977 11.066025 2.182473 11.094429 1.095876 11.546048 8.103547 8.475537 6.267274 6.264817 9.464802 7.974576 4.338190 9.875105 4.358392 9.907024 2.509890 11.602240 2.513116 11.652227 0.000000 8.455362 6.150154 7.830364 8.429300 6.348897 8.681702 5.439983 9.546764 3.935240 10.074541 3.441105 10.106370 3.439250 11.066402 2.179957 11.094555 2.182496 11.546198 1.095873 8.475130 8.103515 7.974875 9.464955 6.264048 6.267062 9.875869 4.338162 9.907278 4.358421 11.602619 2.509863 11.652216 2.513153 12.405467 0.000000 0.7193523 0.1496389 0.1458315 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9201 LenP2D= 29453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.419218622991 -806.538440105528 -0.119221482537 -806.656591091404 -0.118150985875 -805.981389393895 0.675201697509 -806.709491073096 -0.728101679201 -806.768219945424 -0.058728872328 -806.770560690342 -0.002340744918 -806.770660398049 -0.000099707707 -806.770667343594 -0.000006945545 -806.770776005097 -0.000108661504 -806.770775263641 0.000000741456 -806.770776415948 -0.000001152307 -806.770776436074 -0.000000020126 -806.770776473306 -0.000000037232 -806.770776474135 -0.000000000829 -806.770776474160 -0.000000000025 -806.770776474165 -0.000000000005 -806.770776474 17 8.039937078948e+02 -4.533030217746e+03 1.595335943337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46483539e-02 9.76824338e-01 1.03700877e-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 30 31 32 33 34 35 8 8 6 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 -0.009756362 -0.016792340 0.052983531 0.009343611 -0.017215253 -0.053043970 -0.000754020 -0.009007463 -0.002152278 -0.003681147 -0.000695951 0.003911972 0.005309622 0.001076671 -0.001149946 0.004612294 0.009890353 -0.032920651 -0.005439961 0.009550583 0.033105347 -0.014642766 -0.029720009 0.001149172 0.013698428 -0.030047126 -0.001040064 0.012700182 0.005938219 -0.022180450 -0.012664616 0.006196021 0.022091595 0.000261485 0.020871424 0.016544742 0.000581455 0.020666986 -0.016498373 0.007582731 -0.000594186 -0.011890550 -0.007723895 -0.000153694 0.011746497 -0.001717390 0.008607131 0.009098716 0.002022645 0.008712722 -0.009221465 0.006173068 0.011251950 -0.003726541 -0.005784074 0.011273565 0.003892645 0.002106290 -0.001518246 0.005042584 -0.001775697 -0.002135969 -0.005020369 -0.000032616 0.001713052 -0.006222550 0.005948214 -0.004811111 -0.004546956 -0.005832943 -0.005136715 0.003966510 -0.000628414 0.002002187 0.006147154 -0.002115899 -0.006204865 -0.002261115 0.001991665 -0.006242165 0.002207668 -0.003220671 -0.005537283 0.003994444 0.003058136 -0.005639125 -0.004049281 0.003566550 0.000663530 -0.005496965 -0.003577145 0.000784849 0.005522137 -0.000453276 0.005319246 0.003786774 0.000658864 0.005278284 -0.003760328 0.002896582 0.005752852 -0.001819152 -0.002710929 0.005901872 0.001809516 0.053043970 0.012257672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.795028590397 -806.795105633053 -0.000077042656 -806.795222720410 -0.000117087357 -806.795219849813 0.000002870596 -806.795223263948 -0.000003414135 -806.795223283552 -0.000000019604 -806.795223311951 -0.000000028399 -806.795223314420 -0.000000002469 -806.795223314680 -0.000000000260 -806.795223314774 -0.000000000094 -806.795223314786 -0.000000000013 -806.795223315 11 8.026352708695e+02 -4.380083549903e+03 1.519799542913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V V V V V V V V V V V -18.752503 -18.752499 -9.987350 -9.987348 -9.922481 -9.922479 -9.921080 -9.921079 -9.920404 -9.920398 -9.918082 -9.918080 -9.916655 -9.916653 -9.914025 -9.914021 -9.900544 -9.900540 -9.895216 -0.946924 -0.945992 -0.787219 -0.787187 -0.727337 -0.704205 -0.694288 -0.685696 -0.685158 -0.654721 -0.594849 -0.569898 -0.558475 -0.552248 -0.536502 -0.498558 -0.487813 -0.465454 -0.455516 -0.432069 -0.422072 -0.413741 -0.412044 -0.407324 -0.403654 -0.392248 -0.384676 -0.383229 -0.382861 -0.367505 -0.350747 -0.346371 -0.345586 -0.325062 -0.324820 -0.317891 -0.315230 -0.312371 -0.306320 -0.301474 -0.295478 -0.288575 -0.238885 -0.238385 -0.235453 -0.235238 -0.205961 -0.197751 -0.096862 -0.093477 -0.047597 -0.047571 -0.009529 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1.112434 1.121350 1.137354 1.137577 1.147222 1.166645 1.176556 1.185835 1.217979 1.238646 1.278110 1.295364 1.321068 1.327681 1.403662 1.460909 1.481683 1.488156 1.676552 1.678957 22.292859 22.306479 22.497475 22.497592 22.543597 22.545100 22.571580 22.596559 22.600885 22.648446 22.668932 22.673346 22.678792 22.696058 22.699133 22.766261 22.769847 41.547769 41.549921 29.117106 29.117106 15.955966 15.955992 15.953299 15.953510 15.956064 15.956139 15.954484 15.954496 15.955525 15.955578 15.955710 15.955729 15.954494 15.954496 15.955034 15.955487 15.957848 2.603345 2.623506 1.509309 1.511391 1.469386 1.615108 1.597918 1.616981 1.621451 1.545936 1.566554 1.562148 1.457854 1.483502 1.499160 1.348737 1.211344 1.251765 1.430289 1.248709 1.039212 1.370019 1.413753 1.505626 1.268992 1.293297 1.221079 1.193523 1.198399 1.982592 1.831354 1.192623 1.275155 1.323474 1.309473 1.422050 1.497164 1.339364 1.451277 1.371744 1.486014 1.484508 1.197534 1.173616 1.295166 1.297902 2.280881 2.353390 1.714680 1.745560 1.384684 1.385523 1.667900 1.731907 1.109496 1.197105 1.281697 1.726992 1.754529 1.188326 1.305367 1.133257 1.143533 1.202169 1.189786 1.023704 1.348833 1.370419 1.350035 1.480190 1.346268 1.444480 1.426229 1.070869 1.488217 1.258610 0.998437 1.300371 1.110724 1.332734 1.620587 1.405601 1.299113 1.381939 1.271825 1.467092 1.302227 1.586567 1.807307 1.763670 1.307319 1.642764 1.385370 1.370399 1.306415 1.583320 1.890767 1.885291 1.566121 1.357914 1.634451 1.557784 1.554913 1.542348 1.930253 1.925994 1.504613 1.564970 2.012575 1.675917 2.080494 1.932561 2.021830 1.938267 1.936900 2.091110 2.186676 1.774970 2.059597 1.974188 1.678729 2.273328 2.037765 1.897118 2.090989 2.320305 2.039167 2.361021 2.175464 2.242848 2.205599 2.196471 2.130563 3.258236 3.363110 2.144883 2.012241 2.092446 2.291188 2.342923 2.670657 2.762638 2.338309 2.582542 2.363090 2.276280 2.111376 2.385051 2.825667 2.729723 2.898615 2.925171 2.789223 3.008043 2.949625 2.928290 2.947758 2.913560 2.948880 2.983720 3.086704 2.872699 3.058290 3.072424 2.625361 2.588743 2.704991 2.608954 2.759783 2.933071 2.583418 2.765752 2.909639 2.711972 2.738012 2.687527 2.728078 2.718326 2.846879 2.881795 2.901294 2.898591 5.150662 5.163821 57.411015 57.411331 57.412158 57.413518 57.406125 57.405880 57.414420 57.401471 57.400931 57.401688 57.395265 57.395417 57.383996 57.391632 57.382108 57.380417 57.380259 105.844276 105.844465 8.026352708695D+02 PT3239.600S 2017-06-11T23:53:20.000+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 34 35 O O C 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 -0.202487 -0.202442 -0.424236 -0.549330 -0.546586 0.100799 0.099244 0.339951 0.341048 -0.363339 -0.364557 -0.381695 -0.382266 -0.252904 -0.252579 -0.229704 -0.229360 -0.233452 -0.233597 0.233579 0.230592 0.274171 0.239422 0.239943 0.270353 0.256415 0.256791 0.271924 0.271807 0.236168 0.236253 0.237124 0.237078 0.237902 0.237971 0.00000 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 1.13253 0.85917 0.97370 0.87228 1.17494 1.11066 1.08146 0.39810 0.39619 0.23977 1.13253 0.85917 0.97370 0.87227 1.16831 1.11665 1.08209 0.39660 0.39743 0.24001 1.17427 0.81421 0.72000 0.66136 0.84731 0.88428 0.93000 0.07969 0.16917 0.12972 1.17423 0.81413 0.72138 0.67206 0.89029 0.89977 0.90052 0.13676 0.16804 0.17460 1.17423 0.81413 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0.92400 0.10937 0.18033 0.05893 1.17445 0.81414 0.75958 0.52958 0.86831 0.81210 0.91163 0.18026 0.19788 -0.02440 1.17445 0.81414 0.75958 0.52959 0.86470 0.81558 0.91176 0.18190 0.19664 -0.02480 0.51137 0.27162 0.51138 0.27164 0.50408 0.21194 0.50733 0.25312 0.50732 0.25314 0.50408 0.21194 0.51752 0.23042 0.51753 0.23040 0.50986 0.21384 0.50986 0.21385 0.51550 0.25365 0.51550 0.25365 0.51539 0.25212 0.51539 0.25212 0.51539 0.25169 0.51540 0.25169 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 34 35 O O C 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 -0.238792 -0.238771 -0.410005 -0.551775 -0.551668 0.134446 0.134408 0.284946 0.284979 -0.340603 -0.340607 -0.351892 -0.351921 -0.245061 -0.245086 -0.227913 -0.227902 -0.223524 -0.223529 0.217009 0.216981 0.283986 0.239558 0.239540 0.283974 0.252054 0.252069 0.276294 0.276287 0.230848 0.230848 0.232496 0.232495 0.232914 0.232914 0.00000 4.79633973e-03 5.23841375e-01 -1.13691263e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0122 1.3315 -0.0029 1.3315 -87.6153 -107.8416 -111.4458 -0.2062 -8.7070 0.0733 14.6856 -5.5407 -9.1449 -0.2062 -8.7070 0.0733 2.3211 -15.5252 -0.2304 -1.7713 89.2758 0.0872 0.0408 19.8837 -0.2355 17.6771 -7639.7810 -1195.1643 -909.8277 30.8352 -218.7003 28.5920 1.4895 -187.0815 2.1061 -1430.5021 -1367.3211 -352.1118 1.4553 -41.3203 9.2383 0 -806.7952233 3.703E-9 1.567E-5 10.9183627,-4.1193661,-6.7989967,-0.153274,-6.473473,0.0544933 C01 [X(C17H16O2)] 0.0047963 0.5238414 -0.0011369 @ -0.000013024 -0.000006459 0.000039362 0.000018756 -0.000002316 -0.000035205 0.000001235 -0.000001834 0.000004539 0.000005937 -0.000006402 0.000020971 -0.000008233 -0.000010567 -0.000021162 0.000042481 0.000015662 -0.000066848 -0.000051750 0.000005312 0.000063459 -0.000035432 -0.000012570 0.000004998 0.000040180 -0.000010278 -0.000005657 0.000008702 -0.000004169 -0.000000889 -0.000005701 -0.000002082 0.000002284 0.000029577 0.000023560 0.000007121 -0.000029179 0.000020129 -0.000008245 -0.000006038 -0.000004095 0.000005562 0.000003527 -0.000001389 -0.000006109 -0.000015267 -0.000010899 -0.000004731 0.000013729 -0.000011819 0.000003708 -0.000002143 0.000000214 -0.000004661 0.000003336 0.000000365 0.000003832 -0.000003918 -0.000001587 -0.000000526 0.000002979 -0.000002655 -0.000000962 -0.000003113 0.000007400 -0.000008220 -0.000009988 0.000003541 0.000002780 0.000011400 0.000008846 -0.000000174 0.000003963 0.000009303 0.000010571 -0.000001468 0.000003140 0.000001477 -0.000000495 0.000005225 -0.000002374 -0.000005051 -0.000004534 -0.000002887 0.000004717 -0.000006157 0.000003148 0.000002666 0.000000695 -0.000000258 -0.000002357 0.000002845 -0.000000795 0.000000588 0.000001635 -0.000004026 -0.000000996 0.000000672 0.000002344 -0.000000739 -0.000004813 -0.000003476 0.000001118 -0.000003916 0.000001049 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,3,10,12,11,13,4,5,8,9,6,7,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000080432 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,3,10,12,11,13,4,5,8,9,6,7,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13334.inp" -scrdir="/scratch/" chk=000080432-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 000080432 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 16 16 12 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 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 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 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 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| 0.000107 0.000026 0.017463 0.005189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.888482e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.8534951068 222 520 222 67 67 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 35 35 35 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 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,3,10,12,11,13,4,5,8,9,6,7,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768787 0.000000 2.837984 2.838238 0.000000 2.441081 3.121764 1.542299 0.000000 3.121726 2.441117 1.542180 2.588848 0.000000 1.269505 4.222910 2.580162 1.529498 3.208829 0.000000 4.222882 1.269504 2.580187 3.208811 1.529470 4.015108 0.000000 2.407695 5.150897 3.970656 2.611317 4.596683 1.505421 5.143597 0.000000 5.151008 2.407740 3.970621 4.596789 2.611244 5.143759 1.505462 6.190836 0.000000 3.704439 5.230993 4.542262 3.008414 5.300824 2.566583 5.553506 1.421524 6.668151 0.000000 5.231019 3.704428 4.541932 5.300805 3.008158 5.553590 2.566541 6.668105 1.421529 7.385331 0.000000 2.823741 6.366601 5.094557 3.901840 5.551073 2.514991 6.193040 1.421954 7.063873 2.451018 7.323909 0.000000 6.366842 2.823946 5.094713 5.551372 3.901842 6.193378 2.515117 7.064085 1.421949 7.324184 2.451012 7.978530 0.000000 4.865172 6.477746 5.953066 4.419606 6.668517 3.854003 6.844854 2.457680 7.865776 1.411421 8.570680 2.825814 8.417069 0.000000 6.477873 4.865222 5.952729 6.668597 4.419333 6.845078 3.853989 7.865928 2.457684 8.570882 1.411409 8.416999 2.825818 9.677245 0.000000 4.231981 7.423771 6.382626 5.068748 6.867432 3.818732 7.371818 2.458027 8.202707 2.828996 8.516548 1.408434 8.991231 2.450545 9.540127 0.000000 7.424081 4.232196 6.382685 6.867778 5.068676 7.372256 3.818839 8.203081 2.458028 8.516997 2.828985 8.991396 1.408444 9.540378 2.450543 9.965304 0.000000 5.078485 7.474095 6.747005 5.279603 7.350990 4.344115 7.657453 2.839356 8.562682 2.448761 9.082820 2.446297 9.191445 1.414511 10.123139 1.416411 10.219795 0.000000 7.474370 5.078635 6.746856 7.351248 5.279421 7.657855 4.344171 8.563044 2.839366 9.083246 2.448752 9.191599 2.446310 10.123370 1.414512 10.219777 1.416414 10.653684 0.000000 2.689290 3.914377 1.105561 2.172264 2.159143 2.776361 3.501852 4.217463 4.759388 4.980366 5.076846 5.165147 5.992541 6.359569 6.471863 6.503263 7.210671 7.015836 7.417834 0.000000 3.914090 2.689902 1.105566 2.159203 2.172238 3.501809 2.776639 4.759480 4.217646 5.077314 4.980178 5.992458 5.165582 6.472405 6.359356 7.210743 6.503561 7.418172 7.015854 1.788931 0.000000 3.183079 2.457672 2.177193 1.107112 2.807410 2.173174 2.855845 2.864148 4.194658 2.893227 5.117710 4.217399 4.921378 4.241260 6.415075 5.233793 6.258083 5.245599 6.904836 3.086292 2.524875 0.000000 3.136735 3.836352 2.181468 1.109839 3.529782 2.145758 4.135284 2.850123 5.585533 2.935670 6.350024 4.171071 6.467601 4.272469 7.728485 5.197915 7.823498 5.241193 8.379472 2.557942 2.422913 1.764216 0.000000 3.836509 3.136608 2.181364 3.529846 1.109861 4.135448 2.145568 5.585573 2.849731 6.350158 2.935070 6.467463 4.170674 7.728532 4.271745 7.823307 5.197354 8.379359 5.240495 2.423044 2.557729 3.849781 4.348966 0.000000 2.457856 3.183118 2.177142 2.807628 1.107111 2.856088 2.173121 4.194711 2.864027 5.117839 2.892913 4.921180 4.217347 6.415047 4.240955 6.257782 5.233687 6.904608 5.245400 2.524684 3.086306 3.098987 3.849997 1.764250 0.000000 4.060865 4.580485 4.153333 2.640659 5.012721 2.802552 5.111414 2.188947 6.325940 1.094734 7.210549 3.448301 6.890553 2.168714 8.430893 3.923670 8.157499 3.435744 8.854701 4.738932 4.475787 2.312932 2.419737 6.056249 5.057503 0.000000 4.580303 4.060746 4.152776 5.012484 2.640286 5.111268 2.802422 6.325654 2.188933 7.210313 1.094729 6.890033 3.448282 8.430465 2.168704 8.156817 3.923654 8.854053 3.435736 4.475076 4.738484 5.057151 6.055934 2.419180 2.312448 7.126561 0.000000 2.456523 6.626950 5.124688 4.196826 5.430705 2.675971 6.245458 2.163979 7.013571 3.432420 7.064215 1.095210 8.048359 3.920717 8.120230 2.189387 8.988558 3.449001 9.022995 5.033339 6.125366 4.664974 4.596169 6.229878 4.656253 4.340083 6.503085 0.000000 6.627224 2.456823 5.125069 5.431096 4.196955 6.245826 2.676156 7.013794 2.163984 7.064506 3.432424 8.048378 1.095212 8.120318 3.920723 8.988420 2.189393 9.022865 3.449013 6.125715 5.034079 4.656529 6.230105 4.595953 4.665025 6.503627 4.340073 8.259691 0.000000 5.835777 6.842023 6.589687 5.050591 7.352878 4.739319 7.378621 3.449138 8.414458 2.175799 9.242766 3.921279 8.827329 1.095467 10.333114 3.443372 9.962149 2.179272 10.664873 7.077589 6.965817 4.729476 4.784939 8.424666 7.212259 2.493567 9.193188 5.016163 8.407091 0.000000 6.842113 5.835794 6.589212 7.352894 5.050253 7.378809 4.739274 8.414602 3.449142 9.242958 2.175788 8.827256 3.921285 10.333111 1.095470 9.961897 3.443374 10.664643 2.179276 6.965084 7.077191 7.212247 8.424567 4.784162 4.729116 9.193592 2.493560 8.406999 5.016172 11.056279 0.000000 4.882665 8.376654 7.268721 6.036825 7.671851 4.688862 8.231520 3.449923 8.968687 3.924542 9.155144 2.174457 9.782138 3.443176 10.106111 1.095546 10.676665 2.181098 10.828696 7.305901 8.152110 6.250157 6.200657 8.579400 6.963864 5.019208 8.745610 2.528370 9.852136 4.348421 10.436010 0.000000 8.377024 4.882921 7.268870 7.672282 6.036786 8.232038 4.688986 8.969170 3.449918 9.155717 3.924526 9.782422 2.174458 10.106498 3.443172 10.676797 1.095542 10.828850 2.181098 8.152131 7.306315 6.964270 8.579676 6.200113 6.250086 8.746411 5.019187 9.852385 2.528365 10.436402 4.348424 11.401477 0.000000 6.149986 8.455041 7.830545 6.349107 8.429003 5.439929 8.681232 3.935232 9.546284 3.441129 10.073985 3.439225 10.106085 2.179977 11.066024 2.182472 11.094428 1.095876 11.546048 8.103546 8.475537 6.267274 6.264817 9.464802 7.974576 4.338190 9.875105 4.358392 9.907024 2.509889 11.602239 2.513115 11.652226 0.000000 8.455362 6.150155 7.830364 8.429299 6.348897 8.681702 5.439983 9.546764 3.935239 10.074540 3.441104 10.106370 3.439250 11.066402 2.179957 11.094555 2.182497 11.546198 1.095873 8.475130 8.103514 7.974875 9.464955 6.264048 6.267061 9.875869 4.338162 9.907278 4.358420 11.602619 2.509863 11.652216 2.513154 12.405467 0.000000 C17H16O2 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 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,3,10,12,11,13,4,5,8,9,6,7,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7193523 0.1496389 0.1458315 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= 10731 NPrTT= 55062 LenC2= 9201 LenP2D= 29453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.461969041230 -806.568384247685 -0.106415206455 -806.663337648902 -0.094953401217 -806.113070198458 0.550267450445 -806.751600103683 -0.638529905225 -806.794613751807 -0.043013648124 -806.795001419937 -0.000387668130 -806.795029798873 -0.000028378936 -806.795037942473 -0.000008143600 -806.795223133207 -0.000185190734 -806.795223183051 -0.000000049844 -806.795223343372 -0.000000160321 -806.795223417617 -0.000000074246 -806.795223439965 -0.000000022348 -806.795223440847 -0.000000000882 -806.795223440906 -0.000000000059 -806.795223440908 -0.000000000002 -806.795223440931 -0.000000000024 -806.795223441 18 8.026352627289e+02 -4.380083495145e+03 1.519799513869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922967. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.19D+02 9.82D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.17D+02 2.86D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.62D-01 8.15D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.61D-04 1.01D-03. 70 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.49D-08 1.26D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.18D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.21D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.977 -0.007 145.390 16.616 -0.006 184.064 355.022 -0.018 255.736 57.417 -0.025 437.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2296.300S 2017-06-12T00:03:02.000+02:00 -18.75250 -18.75250 -9.98735 -9.98735 -9.92248 -9.92248 -9.92108 -9.92108 -9.92041 -9.92040 -9.91808 -9.91808 -9.91666 -9.91665 -9.91403 -9.91402 -9.90054 -9.90054 -9.89521 -0.94692 -0.94599 -0.78722 -0.78719 -0.72734 -0.70421 -0.69429 -0.68570 -0.68516 -0.65472 -0.59485 -0.56990 -0.55848 -0.55225 -0.53650 -0.49856 -0.48781 -0.46545 -0.45552 -0.43207 -0.42207 -0.41374 -0.41204 -0.40732 -0.40365 -0.39225 -0.38468 -0.38323 -0.38286 -0.36750 -0.35075 -0.34637 -0.34559 -0.32506 -0.32482 -0.31789 -0.31523 -0.31237 -0.30632 -0.30147 -0.29548 -0.28857 -0.23889 -0.23839 -0.23545 -0.23524 -0.20596 -0.19775 -0.09686 -0.09348 -0.04760 -0.04757 -0.00953 -0.00692 0.08506 0.08631 0.09125 0.10026 0.10115 0.11005 0.11814 0.12343 0.12358 0.13117 0.13345 0.14214 0.15275 0.15330 0.15603 0.16474 0.16477 0.17929 0.18008 0.19066 0.19514 0.20110 0.20469 0.21806 0.22376 0.22404 0.22748 0.24248 0.25445 0.25472 0.26520 0.26895 0.27034 0.27797 0.28078 0.28572 0.29378 0.31314 0.31438 0.32168 0.32222 0.33118 0.34140 0.34152 0.34872 0.34908 0.36116 0.36298 0.36530 0.37100 0.37150 0.37841 0.38427 0.39184 0.39546 0.39708 0.40289 0.41249 0.41297 0.41720 0.42067 0.42125 0.42836 0.43876 0.46616 0.46953 0.47630 0.47740 0.48037 0.48298 0.51542 0.51671 0.52744 0.53832 0.56089 0.56619 0.59138 0.59402 0.59895 0.61060 0.61816 0.62435 0.63109 0.64099 0.66361 0.66480 0.71413 0.71680 0.73380 0.76262 0.77794 0.78780 0.80684 0.84489 0.86910 0.87579 0.89161 0.89861 0.90998 0.92074 0.94770 0.94975 0.96556 0.96651 0.97445 0.99139 0.99450 0.99791 1.04594 1.04666 1.11243 1.12135 1.13736 1.13758 1.14722 1.16665 1.17655 1.18584 1.21798 1.23864 1.27810 1.29537 1.32107 1.32768 1.40366 1.46091 1.48168 1.48816 1.67656 1.67897 22.29286 22.30648 22.49747 22.49759 22.54360 22.54510 22.57158 22.59656 22.60088 22.64845 22.66893 22.67335 22.67879 22.69606 22.69914 22.76626 22.76985 41.54777 41.54992 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 34 35 O O C 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 -0.238796 -0.238781 -0.410012 -0.551728 -0.551678 0.134462 0.134445 0.284901 0.284922 -0.340580 -0.340564 -0.351898 -0.351922 -0.245068 -0.245085 -0.227888 -0.227884 -0.223538 -0.223542 0.217009 0.216980 0.283968 0.239553 0.239549 0.283967 0.252051 0.252063 0.276294 0.276282 0.230856 0.230854 0.232483 0.232484 0.232920 0.232922 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 18 19 O O C C C C C C C C C C C C C C C C C -0.238796 -0.238781 0.023977 -0.028207 -0.028162 0.134462 0.134445 0.284901 0.284922 -0.088529 -0.088502 -0.075604 -0.075640 -0.014212 -0.014231 0.004595 0.004600 0.009382 0.009380 0.00000 -6.90469929e-05 -5.23969438e-01 -1.39054049e-04 2.23977134e+02 -6.61929487e-03 1.45390114e+02 1.66163007e+01 -5.77003780e-03 1.84064021e+02 -7.1729 -0.0009 -0.0004 -0.0002 3.5388 4.3066 15.8557 25.9644 31.5295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8549 25.9588 31.4935 44.3079 63.5303 122.4890 130.6320 146.4272 163.5854 206.0953 211.6183 299.8088 305.2574 338.9663 400.2095 400.3361 406.6766 415.6017 422.6058 461.6692 465.9252 563.6275 577.0821 612.7016 613.4133 618.6328 654.0177 696.6163 697.3259 713.1294 762.8103 763.6101 772.9025 846.6329 859.8395 860.9900 876.8041 942.4779 943.0823 968.6416 989.6627 989.7009 991.9986 992.3047 992.5346 993.3183 1010.6462 1011.4416 1025.2999 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2.1385 1.3609 1.1405 1.0897 2.2104 2.1826 6.6307 6.4325 6.5922 6.7325 6.2803 6.3708 1.0629 1.0634 1.0636 1.0948 1.0916 1.1025 1.0851 1.0851 1.0881 1.0881 1.0924 1.0923 1.0959 1.0959 1.1012 1.1012 0.0009 0.0016 0.0026 0.0068 0.0165 0.0463 0.0383 0.0660 0.0540 0.0776 0.0873 0.1421 0.3710 0.3278 0.2638 0.2652 0.2230 0.3168 0.4414 0.6146 0.7789 0.4178 0.5724 1.3010 1.4248 0.9082 1.3789 0.5326 0.5207 1.0128 1.0071 0.5808 0.7638 0.8579 0.5481 0.5530 1.5132 0.7567 0.7751 2.1233 3.3373 3.3434 1.0384 0.8119 0.8781 1.8792 0.8535 0.8166 1.3779 1.2806 1.2208 1.0909 1.1142 1.9694 0.9447 0.9151 0.8635 0.8622 0.9456 0.9335 2.2831 2.1642 1.2528 1.4782 1.3767 2.0021 1.7856 1.5220 10.5885 10.4609 2.0081 2.5963 1.6620 1.3975 1.3420 2.8476 2.8149 9.5740 9.3169 9.9060 10.1260 9.6068 9.7544 5.5372 5.5470 5.6721 5.9185 5.9230 6.1183 6.2568 6.2569 6.3162 6.3162 6.3883 6.3883 6.4452 6.4452 6.5176 6.5180 0.6920 0.8356 1.8298 1.1998 4.7538 0.0498 4.8832 0.5760 0.2965 13.6482 5.3368 13.6124 1.9588 0.3343 0.0447 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