Gaussian 09 GINC-KIMIK2063 CBGUSER 000284361 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2670999999998 0 1 AuxInfo=1/0/N:14,6,7,8,22,20,21,18,19,10,13,16,15,9,11,17,5,12,4,2,3,1/E:(2,3,4)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44SO1O1CC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s4;s4;s5;s5;s9;s1s11;s10s12;s11;s1;s15;s16;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24882.inp" -scrdir="/scratch/" chk=000284361.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000284361 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 32 16 16 12 12 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 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 12 15 5 6 7 8 9 10 23 24 25 26 27 28 29 30 31 11 32 13 33 12 14 13 34 35 36 37 16 38 17 39 18 19 20 40 21 41 22 42 22 43 44 1.4625 1.4571 1.7278 1.736 1.5337 1.5408 1.541 1.5396 1.397 1.4106 1.0949 1.0956 1.0959 1.0956 1.0953 1.0953 1.0958 1.0955 1.0954 1.4084 1.0889 1.3891 1.0888 1.4008 1.4914 1.4037 1.0989 1.1122 1.0989 1.0974 1.3331 1.0912 1.4744 1.104 1.4062 1.4042 1.3962 1.09 1.3976 1.0893 1.3994 1.0894 1.3981 1.0891 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 12 5 5 5 6 6 7 4 4 9 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 11 5 5 13 9 9 12 1 1 11 10 10 12 11 11 11 35 35 36 1 1 16 15 15 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 12 15 12 15 15 6 7 8 7 8 8 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 32 32 13 33 33 12 14 14 11 13 13 12 34 34 35 36 37 36 37 37 16 38 38 17 39 39 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 118.2161 110.1324 107.3928 108.0659 108.2301 103.8452 107.1486 109.9335 112.0572 110.1607 109.4108 108.1311 121.9043 119.4113 118.6512 111.2781 111.7492 111.4173 107.4223 107.5257 107.217 112.0615 111.1671 111.3305 106.9794 107.5342 107.5274 111.0048 111.9425 111.5127 106.899 107.2975 107.9436 121.1884 120.2239 118.5846 120.3437 119.9831 119.6715 119.5952 118.9978 121.4064 122.9732 117.7628 119.2477 120.9543 119.6472 119.3969 111.6464 111.8641 113.0812 106.68 106.1463 107.0065 121.8496 116.155 121.9393 124.3367 120.9747 114.6869 119.0908 121.3452 119.5621 120.0761 120.0498 119.8714 120.0925 119.9701 119.9367 120.1628 119.8712 119.966 120.1623 119.8486 119.989 119.9412 119.9953 120.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 2 3 3 15 15 2 2 3 3 12 12 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 32 32 5 5 33 33 9 9 14 14 9 9 9 12 12 12 1 1 11 11 1 1 38 38 15 15 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 12 12 12 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 13 11 13 11 13 16 38 16 38 16 38 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 32 11 32 13 33 13 33 12 14 12 14 12 34 12 34 1 13 1 13 35 36 37 35 36 37 10 34 10 34 17 39 17 39 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 40.224 -138.2936 170.7097 -7.8079 -74.5001 106.9823 3.6586 -179.0153 -125.0094 52.3168 120.3174 -62.3565 -101.6541 76.2206 138.6378 -43.4875 18.3655 -163.7598 -179.8936 -59.8069 60.1135 -60.3312 59.7554 179.6759 58.41 178.4966 -61.5829 63.5417 -176.8002 -56.9386 -54.315 65.3431 -174.7953 -173.8367 -54.1786 65.6831 178.2176 -62.4171 58.6342 -63.0915 56.2738 177.325 56.902 176.2673 -62.6815 178.5682 -0.7827 0.678 -178.6729 -178.712 0.8058 -0.768 178.7498 0.441 -179.8597 179.8022 -0.4984 -0.2631 179.2679 -179.7824 -0.2514 -179.9605 -1.4639 0.3476 178.8442 133.6189 -106.9099 13.9922 -46.6874 72.7838 -166.3142 179.9627 0.4306 1.388 -178.1441 179.0829 -0.4204 1.9113 -177.592 -143.3693 37.1319 36.162 -143.3368 179.977 0.5662 -0.5152 -179.926 179.5597 -0.1372 0.0633 -179.6336 0.5821 -179.4859 179.994 -0.074 0.3231 -179.8406 -179.9799 -0.1435 -0.1947 179.8053 179.8734 -0.1266 -0.2588 179.7412 179.9051 -0.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 13551 LenP2D= 41736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.42D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00240 0.00252 0.00401 0.00651 0.00812 0.01022 0.01327 0.01551 0.01698 0.01744 0.01794 0.01977 0.02029 0.02034 0.02046 0.02068 0.02075 0.02087 0.02088 0.02104 0.02105 0.02113 0.02118 0.02121 0.02132 0.02158 0.02278 0.02893 0.05021 0.05270 0.05298 0.05357 0.05378 0.05521 0.05532 0.05565 0.05615 0.07217 0.07352 0.10057 0.10787 0.13359 0.13980 0.14815 0.15318 0.15602 0.15941 0.15985 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16100 0.16137 0.16225 0.16452 0.19128 0.20062 0.21554 0.21996 0.22001 0.22390 0.23205 0.23492 0.23788 0.24492 0.24947 0.25010 0.25191 0.26425 0.28043 0.28294 0.28616 0.28720 0.31044 0.32097 0.32373 0.33203 0.33259 0.33804 0.33817 0.33984 0.34116 0.34143 0.34183 0.34198 0.34204 0.34209 0.34225 0.34270 0.34469 0.34676 0.34822 0.34888 0.34909 0.34924 0.34944 0.34986 0.35090 0.35689 0.41390 0.41423 0.41679 0.42310 0.44470 0.45072 0.45409 0.45851 0.45894 0.46580 0.46707 0.48298 0.58893 0.60482 0.91629 RFO step: Lambda=-6.14517635D-07. 1 2 3 0.00261802 0.00000399 0.00000000 0.00000199 0.00000014 0.00000014 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.10533 3.09998 3.60482 3.55267 2.92395 2.94587 2.94663 2.92988 2.67838 2.68783 2.09020 2.08746 2.08869 2.08735 2.09024 2.08915 2.08872 2.08961 2.08988 2.68646 2.06790 2.65946 2.06952 2.66966 2.86703 2.65483 2.07051 2.08564 2.09229 2.08353 2.55898 2.06489 2.78340 2.08502 2.68983 2.69174 2.66577 2.07249 2.66084 2.07067 2.67165 2.06984 2.67791 2.07029 2.07022 2.10666 1.92703 1.86851 1.84699 1.85890 1.83791 1.90585 1.90346 1.96580 1.90846 1.88967 1.88996 2.13788 2.08837 2.05693 1.92036 1.95191 1.93575 1.88194 1.89010 1.88173 1.95080 1.92042 1.93614 1.88239 1.88273 1.88933 1.90976 1.95145 1.95284 1.87662 1.87662 1.89351 2.15104 2.08877 2.04337 2.11096 2.09967 2.07255 2.01932 2.10250 2.16136 2.13054 1.99476 2.15707 2.07099 2.13231 2.07978 1.93835 1.93952 1.93085 1.86757 1.90582 1.87959 2.05502 1.94794 2.27694 2.21982 2.02175 2.04156 2.06494 2.14692 2.07132 2.10820 2.08051 2.09447 2.10280 2.09491 2.08547 2.09415 2.09264 2.09640 2.09990 2.09186 2.09142 2.08999 2.09729 2.09590 0.74683 -2.35302 3.05415 -0.04570 -1.26439 1.91894 -0.00418 3.05961 -2.27988 0.78391 2.04706 -1.17233 -2.10507 1.03175 2.09357 -1.05279 -0.00511 3.13171 -3.12528 -1.03422 1.06703 -1.04384 1.04722 -3.13472 1.01185 3.10291 -1.07902 1.03932 3.13028 -1.06271 -1.04359 1.04736 3.13756 -3.09911 -1.00815 1.08204 3.14031 -1.06578 1.06234 -1.03363 1.04347 -3.11160 1.03386 3.11096 -1.04411 3.13965 0.00211 0.00274 -3.13479 -3.13842 -0.00278 -0.00138 3.13426 0.00332 3.14107 3.14095 -0.00449 -0.00606 3.11922 3.14139 -0.01651 -3.10731 -0.01139 0.03828 3.13420 2.29731 -1.90902 0.17800 -0.84846 1.22839 -2.96777 3.11208 -0.01371 0.01295 -3.11284 3.08798 -0.04235 0.04151 -3.08882 3.14008 0.00084 -0.01289 3.13106 -3.13816 0.00746 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-0.00005 -0.00009 -0.00008 -0.00004 -0.00002 0.00002 3.10496 3.09986 3.60497 3.55282 2.92325 2.94604 2.94687 2.92983 2.67841 2.68759 2.08995 2.08723 2.08848 2.08726 2.09008 2.08891 2.08845 2.08952 2.08966 2.68622 2.06784 2.65947 2.06951 2.66963 2.86720 2.65458 2.07058 2.08549 2.09216 2.08334 2.55883 2.06479 2.78349 2.08487 2.68968 2.69168 2.66563 2.07240 2.66070 2.07054 2.67140 2.06977 2.67778 2.07021 2.07013 2.10664 1.92770 1.86824 1.84699 1.85913 1.83717 1.90560 1.90354 1.96577 1.90819 1.89006 1.89003 2.13772 2.08835 2.05709 1.92041 1.95163 1.93562 1.88215 1.89014 1.88186 1.95069 1.92039 1.93635 1.88229 1.88280 1.88928 1.90981 1.95130 1.95272 1.87667 1.87678 1.89354 2.15095 2.08854 2.04368 2.11086 2.09981 2.07249 2.01922 2.10252 2.16144 2.13059 1.99452 2.15727 2.07090 2.13219 2.07998 1.93838 1.93903 1.93084 1.86762 1.90613 1.87973 2.05477 1.94826 2.27696 2.21964 2.02210 2.04139 2.06450 2.14750 2.07119 2.10836 2.08051 2.09430 2.10275 2.09512 2.08531 2.09411 2.09272 2.09635 2.10003 2.09168 2.09147 2.08993 2.09729 2.09597 0.74515 -2.35452 3.05293 -0.04674 -1.26567 1.91785 -0.00051 3.06425 -2.27616 0.78859 2.05101 -1.16742 -2.10479 1.03036 2.09429 -1.05374 -0.00452 3.13063 -3.12465 -1.03347 1.06767 -1.04343 1.04775 -3.13430 1.01242 3.10360 -1.07844 1.03823 3.12896 -1.06397 -1.04426 1.04647 3.13672 -3.10014 -1.00941 1.08085 -3.14129 -1.06419 1.06377 -1.03212 1.04499 -3.11023 1.03531 3.11242 -1.04280 3.13867 0.00116 0.00342 -3.13409 -3.13737 -0.00179 -0.00193 3.13365 0.00301 3.14032 3.14062 -0.00526 -0.00597 3.11885 3.14154 -0.01682 -3.10729 -0.01158 0.03875 3.13446 2.29499 -1.91159 0.17527 -0.85126 1.22535 -2.97097 3.11219 -0.01314 0.01325 -3.11208 3.08754 -0.04315 0.03988 -3.09081 3.13808 -0.00151 -0.01452 3.12907 -3.13837 0.00700 0.00131 -3.13650 3.13756 -0.00715 -0.00202 3.13645 0.00067 -3.13920 3.13845 -0.00141 0.00077 3.14021 -3.13772 0.00172 -0.00195 -3.14130 3.13791 -0.00144 0.00124 3.14059 -3.13820 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000034 0.009210 0.002619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333699e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 12 15 5 6 7 8 9 10 23 24 25 26 27 28 29 30 31 11 32 13 33 12 14 13 34 35 36 37 16 38 17 39 18 19 20 40 21 41 22 42 22 43 44 1.6433 1.6404 1.9076 1.88 1.5473 1.5589 1.5593 1.5504 1.4173 1.4223 1.1061 1.1046 1.1053 1.1046 1.1061 1.1055 1.1053 1.1058 1.1059 1.4216 1.0943 1.4073 1.0951 1.4127 1.5172 1.4049 1.0957 1.1037 1.1072 1.1026 1.3542 1.0927 1.4729 1.1033 1.4234 1.4244 1.4107 1.0967 1.4081 1.0958 1.4138 1.0953 1.4171 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 12 5 5 5 6 6 7 4 4 9 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 11 5 5 13 9 9 12 1 1 11 10 10 12 11 11 11 35 35 36 1 1 16 15 15 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 12 15 12 15 15 6 7 8 7 8 8 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 32 32 13 33 33 12 14 14 11 13 13 12 34 34 35 36 37 36 37 37 16 38 38 17 39 39 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 120.7026 110.4105 107.0578 105.8249 106.5069 105.3046 109.1971 109.0601 112.6322 109.347 108.27 108.2865 122.4912 119.6546 117.8536 110.0285 111.8361 110.9102 107.8271 108.2949 107.8151 111.7725 110.0322 110.9326 107.8531 107.8722 108.2503 109.4212 111.8097 111.8893 107.5225 107.5227 108.4903 123.2454 119.678 117.0763 120.9489 120.3021 118.7481 115.6984 120.4642 123.8371 122.0709 114.2915 123.5912 118.6588 122.1722 119.1626 111.0593 111.1265 110.6293 107.0039 109.1957 107.6928 117.7442 111.609 130.4591 127.1866 115.8378 116.9728 118.3122 123.0096 118.6781 120.791 119.2044 120.0042 120.4816 120.0294 119.4887 119.9859 119.8994 120.1147 120.3155 119.8548 119.8296 119.7478 120.1659 120.0862 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 3 3 15 15 2 2 3 3 12 12 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 32 32 5 5 33 33 9 9 14 14 9 9 9 12 12 12 1 1 11 11 1 1 38 38 15 15 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 12 12 12 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 13 11 13 11 13 16 38 16 38 16 38 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 32 11 32 13 33 13 33 12 14 12 14 12 34 12 34 1 13 1 13 35 36 37 35 36 37 10 34 10 34 17 39 17 39 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 42.7903 -134.8183 174.9898 -2.6187 -72.4442 109.9473 -0.2392 175.3029 -130.6274 44.9147 117.2881 -67.1698 -120.6119 59.1147 119.9529 -60.3205 -0.293 179.4336 -179.0654 -59.2565 61.1364 -59.8079 60.001 -179.6061 57.9748 177.7837 -61.8234 59.5488 179.3516 -60.8891 -59.7934 60.0094 179.7688 -177.5657 -57.7629 61.9965 -180.0736 -61.0647 60.8675 -59.2227 59.7862 -178.2817 59.2361 178.245 -59.8228 179.8884 0.1211 0.1572 -179.6101 -179.8183 -0.1591 -0.0792 179.58 0.1904 179.9698 179.9634 -0.2572 -0.3472 178.7184 179.9884 -0.946 -178.0357 -0.6526 2.1932 179.5763 131.6262 -109.379 10.1984 -48.6131 70.3818 -170.0409 178.309 -0.7852 0.7418 -178.3524 176.9283 -2.4262 2.3782 -176.9763 179.9136 0.0483 -0.7383 179.3965 -179.8035 0.4276 0.0678 -179.7012 179.7536 -0.4187 -0.1112 179.7165 0.0468 -179.8642 179.8139 -0.097 0.0404 179.9205 -179.7882 0.0919 -0.1188 -179.9881 179.7919 -0.0774 0.0756 179.945 -179.8045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 292.2670999999998 AuxInfo=1/0/N:14,6,7,8,22,20,21,18,19,10,13,16,15,9,11,17,5,12,4,2,3,1/E:(2,3,4)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44SO1O1CC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s4;s4;s5;s5;s9;s1s11;s10s12;s11;s1;s15;s16;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462542 0.000000 1.457110 2.505464 0.000000 6.082696 6.760762 6.625974 0.000000 4.550162 5.263371 5.151734 1.533666 0.000000 6.673147 7.195231 7.087599 1.540836 2.473832 0.000000 6.748330 7.664996 7.087593 1.541045 2.517636 2.527006 0.000000 6.853500 7.374261 7.633430 1.539599 2.548713 2.514227 2.494364 0.000000 4.046340 4.488061 5.000307 2.562865 1.396972 3.422320 3.729536 2.890284 0.000000 3.992881 4.957834 4.224944 2.543005 1.410641 3.162618 2.932224 3.844303 2.414782 0.000000 2.753610 3.124776 3.894777 3.861089 2.443908 4.608050 4.873232 4.289022 1.408356 2.802895 0.000000 1.727827 2.619918 2.582642 4.357018 2.823726 5.013353 5.089995 5.156989 2.427866 2.430134 1.400846 0.000000 2.686094 3.781354 2.842766 3.825648 2.428835 4.397680 4.269858 4.963561 2.782375 1.389073 2.419517 1.403662 0.000000 3.123387 2.912397 4.521055 5.059624 3.794359 5.776066 6.167427 5.141545 2.498830 4.293915 1.491387 2.522695 3.799853 0.000000 1.735962 2.582724 2.592172 6.740488 5.259331 7.636068 7.230579 7.307228 4.652123 4.836249 3.406785 2.726624 3.664748 3.465122 0.000000 2.689469 2.889765 3.657683 7.682424 6.227159 8.600564 8.274841 8.055329 5.396520 5.995797 4.107477 3.762161 4.880011 3.661850 1.333133 0.000000 4.091197 4.355252 4.927839 8.586185 7.216150 9.654201 9.050927 8.824102 6.389368 7.048432 5.232139 5.004137 6.030125 4.715805 2.483607 1.474361 0.000000 5.110698 5.117314 5.847966 9.939882 8.552153 10.964950 10.446426 10.148032 7.667886 8.375757 6.456881 6.228731 7.296088 5.775105 3.655309 2.483412 1.406245 0.000000 4.750630 5.286333 5.563238 8.313675 7.075238 9.538898 8.606098 8.459056 6.348287 6.977632 5.412463 5.282037 6.146008 5.067216 3.047534 2.509845 1.404175 2.428508 0.000000 6.413498 6.496372 7.108779 10.908658 9.588425 12.029757 11.321994 11.025566 8.720139 9.452374 7.598720 7.429254 8.440781 6.911534 4.851454 3.768467 2.427963 1.396245 2.798799 0.000000 6.133365 6.630735 6.881011 9.454380 8.301718 10.749282 9.655440 9.496501 7.587867 8.244054 6.735431 6.658898 7.474084 6.331149 4.415435 3.786904 2.427543 2.798759 1.397603 2.421987 0.000000 6.849237 7.149657 7.559527 10.692540 9.479677 11.933911 10.967312 10.732945 8.686745 9.396548 7.720399 7.615627 8.520628 7.152166 5.160183 4.278318 2.804153 2.423067 2.423142 1.399381 1.398117 0.000000 7.759587 8.280558 8.160178 2.190271 3.448553 1.094855 2.787446 2.756622 4.374881 4.151757 5.633040 6.087790 5.440797 6.746861 8.677873 9.633218 10.642168 11.965844 10.457794 12.995008 11.624656 12.841060 0.000000 6.486728 7.088672 6.682080 2.196740 2.727358 1.095626 2.790250 3.484631 3.845381 2.897272 4.818090 4.921273 4.079740 6.108129 7.578249 8.641520 9.760286 11.062925 9.708623 12.171420 10.959053 12.126403 1.765623 0.000000 6.530144 6.832429 7.062042 2.192824 2.725079 1.095928 3.492413 2.784802 3.267356 3.549457 4.375628 4.937600 4.572611 5.363110 7.596408 8.459380 9.578982 10.830719 9.585635 11.944172 10.830142 11.945640 1.767036 1.764161 0.000000 6.642326 7.647043 6.756693 2.200771 2.816539 2.752814 1.095578 3.469700 4.179833 2.700968 5.143236 5.073805 4.009447 6.551901 7.243259 8.392893 9.234593 10.622289 8.855730 11.541353 9.945594 11.238051 3.082014 2.566344 3.775302 0.000000 7.827710 8.704574 8.173811 2.189434 3.480188 2.826996 1.095346 2.696343 4.609886 3.992457 5.845821 6.153313 5.349276 7.073090 8.298350 9.313668 10.050925 11.447808 9.549430 12.286021 10.544915 11.877040 2.645239 3.206015 3.828841 1.760955 0.000000 6.594718 7.602481 6.985226 2.191479 2.752792 3.489431 1.095341 2.793191 3.773735 3.120991 4.801572 5.008066 4.284956 6.033909 6.816289 7.824606 8.454143 9.858988 7.876247 10.641002 8.841366 10.186125 3.816719 3.778186 4.348353 1.767241 1.766977 0.000000 7.917735 8.451160 8.641909 2.186478 3.502219 2.790752 2.715259 1.095824 3.976073 4.690061 5.379166 6.208533 5.907335 6.218468 8.373642 9.133511 9.867148 11.196610 9.441477 12.037631 10.427701 11.688697 2.583926 3.791983 3.178846 3.710940 2.454385 3.124256 0.000000 6.794868 7.099513 7.694926 2.197969 2.844396 2.749809 3.470629 1.095522 2.758002 4.232417 4.103756 5.159425 5.194711 4.728460 7.338413 7.972380 8.802263 10.063986 8.563412 10.987504 9.633149 10.794029 3.062705 3.778007 2.569923 4.346738 3.709351 3.815233 1.760379 0.000000 6.748448 7.336566 7.604673 2.192486 2.808446 3.482526 2.770177 1.095352 2.933579 4.055658 4.214053 5.118260 5.042600 4.960143 6.940191 7.618924 8.233778 9.562019 7.737562 10.341917 8.685509 9.949208 3.783376 4.349972 3.783162 3.806557 3.055966 2.621580 1.764770 1.771821 0.000000 4.905899 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2.973477 4.361706 2.989752 5.397555 4.360415 5.400540 8.960254 7.778731 8.141333 6.916771 8.239023 6.708657 8.770880 7.974200 7.409216 5.913296 5.695135 3.823063 4.526927 3.775528 5.350745 0.000000 2.792517 2.394706 4.073372 8.133377 6.646475 9.023028 8.799268 8.518847 5.660699 6.477631 4.268106 4.085081 5.321534 3.538008 2.086491 1.103347 2.204780 2.662184 3.507362 4.071280 4.663551 4.893213 10.066315 9.068210 8.831778 8.841150 9.864489 8.432151 9.620001 8.341494 8.171213 6.131755 7.433269 5.544595 3.092876 3.017945 4.447400 3.130275 0.000000 5.157919 4.641358 6.333721 10.072628 8.670584 11.099883 10.673763 10.240498 7.550992 8.663910 6.259505 6.327553 7.590923 5.203574 4.032491 2.678685 2.179956 1.096712 3.442566 2.177164 3.918657 3.439956 12.094769 11.247618 10.912810 10.816960 11.701627 10.152659 11.318542 10.052164 9.720933 7.799374 9.643590 7.849262 4.847235 4.439387 5.820311 4.826599 2.381062 0.000000 4.640026 5.541557 5.177159 8.698903 7.402703 9.875699 8.679064 9.262010 6.827206 7.043780 5.819724 5.401883 6.075946 5.696286 2.793048 2.789942 2.189016 3.447070 1.095751 3.925042 2.168470 3.439470 10.799438 9.791667 10.119878 8.547295 9.710143 8.008302 10.236322 9.543918 8.684967 7.386914 7.737764 6.103392 5.967679 4.785755 6.549913 2.337696 3.876119 4.353666 0.000000 7.395453 7.096627 8.445375 11.953380 10.636191 13.128794 12.365803 12.030757 9.529652 10.676175 8.351999 8.472029 9.667449 7.298428 5.927997 4.661053 3.453935 2.174879 3.924646 1.095312 3.442800 2.179989 14.070993 13.308806 13.043167 12.536223 13.356451 11.686927 13.060616 11.944826 11.355544 9.685333 11.623818 9.909930 7.139451 6.367345 7.785606 6.421855 4.744683 2.505080 5.020348 0.000000 7.032585 7.703546 7.605913 10.811204 9.620228 12.101063 10.682923 11.199829 8.956179 9.398816 8.016333 7.793679 8.518936 7.646026 5.154569 4.714964 3.450102 3.917501 2.172249 3.440561 1.095549 2.180104 12.964411 12.093102 12.376347 10.631358 11.642983 9.873311 12.125307 11.509920 10.473125 9.345737 10.089008 8.583084 7.930965 6.602441 8.333923 4.828547 5.633887 5.014202 2.492813 4.347684 0.000000 8.136698 8.328508 8.960273 12.275046 11.040634 13.567773 12.372297 12.453862 10.123728 10.986605 9.076038 9.067021 10.051029 8.308603 6.352325 5.413372 3.941408 3.439439 3.441917 2.180704 2.182835 1.095513 14.456616 13.678502 13.685211 12.459254 13.333132 11.568618 13.420564 12.589011 11.687674 10.350632 11.815201 10.214154 8.411942 7.248593 8.858759 6.426197 5.967657 4.346142 4.341091 2.513829 2.511223 0.000000 0.4809894 0.1053216 0.0975547 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= 255 256 257 257 259 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 13308 LenP2D= 40631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.93D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 256 256 257 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1283.51262430787 -1283.51595852630 -0.003334218433 -1284.01174587418 -0.495787347881 -1284.03601558534 -0.024269711161 -1284.20973496530 -0.173719379953 -1284.21574938791 -0.006014422616 -1284.21685853632 -0.001109148406 -1284.21705923940 -0.000200703082 -1284.21708184117 -0.000022601774 -1284.21701530060 0.000066540577 -1284.21702003295 -0.000004732355 -1284.21701797676 0.000002056187 -1284.21702213048 -0.000004153714 -1284.21702222182 -0.000000091341 -1284.21702222631 -0.000000004487 -1284.21702222651 -0.000000000203 -1284.21702222657 -0.000000000060 -1284.21702222657 0.000000000002 -1284.21702223 18 1.280766079867e+03 -6.776753853133e+03 2.326621183231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44396956e-01 -2.54353549e+00 4.43895672e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 6 6 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 1 1 1 1 1 1 0.002616828 -0.097242071 0.008418779 -0.032032713 0.092778719 0.143809751 0.012440526 0.088291740 -0.157075307 -0.001411999 -0.002217606 0.001017353 0.010475978 -0.007483339 -0.004244042 0.004604869 0.002948300 0.000364208 0.001236901 -0.000601549 -0.003299491 0.000111252 0.000084355 0.001739354 -0.003250945 0.003378519 -0.000183739 0.004072207 -0.000454932 0.000586926 -0.002782585 -0.003918324 0.013918786 0.056730070 -0.033849509 -0.001379435 -0.006256572 0.009712038 -0.016662133 -0.008829642 0.009896856 0.019333947 -0.023902764 -0.041337928 -0.015708816 -0.020618704 0.001112779 0.018551261 0.008988992 0.009295138 -0.000148867 -0.002416405 0.005538302 0.005301768 0.005154087 -0.004893097 -0.005157030 -0.009760597 0.003821921 0.002399113 0.003854095 -0.009066876 -0.003904905 -0.009077343 -0.006777929 -0.000512097 0.006243844 -0.004785549 0.000139275 -0.000747591 0.003796840 -0.005143442 -0.001739338 0.002753313 0.005492640 0.001220802 0.002832998 -0.004502260 0.006150320 -0.002764897 0.001875433 -0.005427763 -0.003986086 -0.000688311 0.005988309 -0.001851066 -0.001442402 0.000280512 0.002604208 0.005853790 -0.005554971 -0.004293465 -0.000738426 -0.001309361 -0.001025876 0.002546184 0.000780184 0.000809351 -0.003038344 -0.001392481 -0.000218107 0.002446986 0.000528767 -0.005751192 -0.003001365 -0.004938347 -0.002681414 -0.000797370 0.004520734 -0.004745732 0.000611246 0.002754027 0.001112516 -0.003607753 0.004535228 0.002444021 -0.004350445 0.000173083 0.003984960 0.001244756 0.004425119 -0.001262396 -0.000004878 -0.003816958 0.001240455 0.000948382 0.000722843 -0.004235842 -0.001011672 -0.003342498 -0.002992542 0.000002593 0.157075307 0.025070255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.29692750939 -1284.29696000109 -0.000032491698 -1284.29695778337 0.000002217726 -1284.29696032057 -0.000002537206 -1284.29696038894 -0.000000068367 -1284.29696040399 -0.000000015051 -1284.29696040979 -0.000000005803 -1284.29696041027 -0.000000000480 -1284.29696041033 -0.000000000054 -1284.29696041029 0.000000000039 -1284.29696041 10 1.278613326223e+03 -6.647387309598e+03 2.263605708789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.282267 -18.749263 -18.747518 -9.948033 -9.947178 -9.941933 -9.941498 -9.939623 -9.930942 -9.928299 -9.925780 -9.925657 -9.925357 -9.924592 -9.923675 -9.922740 -9.916290 -9.915622 -9.896500 -9.891811 -9.891443 -9.890275 -7.874235 -5.893987 -5.892270 -5.891337 -0.952721 -0.860414 -0.803691 -0.799785 -0.756150 -0.748593 -0.712085 -0.702434 -0.693656 -0.683651 -0.643178 -0.629869 -0.622834 -0.618036 -0.580638 -0.564661 -0.554558 -0.547082 -0.520398 -0.493647 -0.486568 -0.473095 -0.446767 -0.438186 -0.434519 -0.424055 -0.414102 -0.404010 -0.399748 -0.398387 -0.391177 -0.388489 -0.381573 -0.381138 -0.374893 -0.364216 -0.360958 -0.355132 -0.352716 -0.347102 -0.337834 -0.327556 -0.326486 -0.323814 -0.321712 -0.316071 -0.298106 -0.297641 -0.292082 -0.286723 -0.244975 -0.241563 -0.237206 -0.234301 -0.229399 -0.225781 -0.223606 -0.216758 -0.099675 -0.067283 -0.054880 -0.054015 -0.049365 -0.016331 0.004575 0.010627 0.022555 0.070123 0.078597 0.082629 0.088330 0.090570 0.091965 0.106908 0.108847 0.113906 0.114721 0.118821 0.121216 0.126150 0.133664 0.139876 0.144124 0.149863 0.151027 0.156611 0.158363 0.161159 0.168456 0.172170 0.175830 0.180417 0.196290 0.203689 0.210135 0.215442 0.217652 0.220057 0.227738 0.230510 0.234642 0.239791 0.249804 0.256803 0.260700 0.263713 0.266973 0.272143 0.275835 0.278145 0.286661 0.291796 0.294179 0.304197 0.317471 0.321148 0.325664 0.332930 0.336525 0.339131 0.342778 0.349048 0.354486 0.358761 0.366824 0.371740 0.372318 0.383389 0.384533 0.384893 0.386943 0.393842 0.396806 0.402611 0.403343 0.406386 0.413103 0.419162 0.426496 0.434889 0.444793 0.447260 0.452192 0.464690 0.478200 0.487386 0.500003 0.505660 0.509391 0.515573 0.524916 0.533159 0.548721 0.561412 0.573654 0.590340 0.596648 0.603480 0.610803 0.618194 0.627834 0.637739 0.643211 0.653214 0.667525 0.682958 0.704289 0.721715 0.729820 0.738659 0.763690 0.783175 0.793517 0.811312 0.817129 0.836151 0.841941 0.853237 0.876256 0.900171 0.904359 0.921984 0.927002 0.944981 0.952496 0.963095 0.972454 0.985781 1.007265 1.028295 1.031304 1.047618 1.052378 1.076396 1.085043 1.098632 1.106859 1.109479 1.116301 1.133429 1.139785 1.151423 1.155465 1.163548 1.180867 1.184291 1.218832 1.253018 1.254090 1.256278 1.268148 1.301509 1.305532 1.319479 1.372349 1.433497 1.457142 1.468649 1.485272 1.588746 5.092069 5.115800 5.208656 7.456074 22.263459 22.314495 22.467099 22.535842 22.536770 22.559182 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0.03563 -0.02302 -0.00272 0.00295 -0.00061 -0.00652 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74101 1.22740 0.97768 1.00519 1.12273 0.65178 1.79808 1.79707 1.79654 0.20935 0.20929 0.20795 0.71082 0.69830 0.70666 0.52825 0.46944 0.27838 1.13286 0.85894 0.97590 1.02128 1.21826 1.11028 0.93372 0.50088 0.44773 0.35763 1.13286 0.85891 0.97843 1.01504 1.24058 1.15034 0.87038 0.50323 0.46756 0.32477 1.17439 0.81396 0.72509 0.51819 0.84576 0.85405 0.86298 0.04764 0.02278 0.01142 1.17446 0.81385 0.75864 0.42575 0.88257 0.78851 0.88815 -0.12461 0.08505 -0.23307 1.17428 0.81427 0.72557 0.70204 0.87935 0.89458 0.92313 0.17056 0.17454 0.23681 1.17428 0.81427 0.72572 0.70132 0.92130 0.88843 0.88662 0.23168 0.17951 0.17378 1.17426 0.81424 0.72350 0.71723 0.91987 0.90653 0.87757 0.24422 0.21466 0.15440 1.17436 0.81387 0.74755 0.60783 0.88398 0.82062 0.91594 0.12715 0.24149 0.27319 1.17436 0.81400 0.74950 0.56086 0.89867 0.81559 0.90666 0.16739 0.17911 0.15139 1.17442 0.81385 0.75736 0.39890 0.89324 0.79715 0.87903 -0.08368 0.02639 -0.15521 1.17444 0.81374 0.74063 0.64454 0.80113 0.83674 0.92971 0.07314 0.15187 0.09135 1.17437 0.81397 0.75229 0.57248 0.88311 0.81453 0.92099 -0.00883 0.20216 0.17386 1.17416 0.81428 0.71963 0.74736 0.90885 0.95242 0.88284 0.20110 0.25082 0.19173 1.17445 0.81397 0.74347 0.68591 0.84507 0.81128 0.92232 0.12068 0.17391 0.20903 1.17444 0.81394 0.76298 0.51718 0.86247 0.84214 0.89295 0.00491 0.15304 0.12775 1.17437 0.81395 0.75820 0.42190 0.86977 0.84897 0.88181 -0.04054 -0.02999 -0.15779 1.17441 0.81402 0.75549 0.55703 0.87674 0.85277 0.87366 0.10394 0.20611 0.16858 1.17439 0.81401 0.75319 0.56166 0.89069 0.83970 0.87865 0.15109 0.13317 0.16833 1.17441 0.81414 0.75555 0.53033 0.88682 0.83826 0.88099 0.12121 0.08858 0.14066 1.17442 0.81412 0.75633 0.52490 0.87247 0.85262 0.87922 0.03288 0.18297 0.13611 1.17444 0.81415 0.75843 0.53071 0.89011 0.84467 0.86060 0.15521 0.15277 0.05026 0.51068 0.27843 0.51297 0.26923 0.51027 0.26366 0.51300 0.26873 0.51065 0.27738 0.51050 0.26680 0.51103 0.26662 0.51132 0.26934 0.51151 0.27195 0.51753 0.22219 0.51620 0.24129 0.50436 0.19309 0.50082 0.21410 0.50655 0.24842 0.51176 0.26143 0.50433 0.21080 0.50171 0.21905 0.51467 0.24463 0.51668 0.25459 0.51524 0.25088 0.51524 0.25285 0.51508 0.24989 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 36 37 38 39 40 41 42 43 44 S O O C C 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 H H H H H H 0.864077 -0.557481 -0.542094 0.123734 0.540684 -0.695140 -0.696906 -0.746483 -0.605993 -0.417526 0.498549 -0.257301 -0.298950 -0.843194 -0.500074 -0.151804 0.459353 -0.382761 -0.364874 -0.230964 -0.226042 -0.231358 0.210887 0.217804 0.226078 0.218268 0.211963 0.222691 0.222347 0.219337 0.216539 0.260279 0.242503 0.302548 0.285087 0.245030 0.226813 0.284866 0.279240 0.240703 0.228737 0.233886 0.231913 0.235027 0.00000 1.56902549e-01 -2.70430402e+00 5.91582091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3988 -6.8737 1.5037 7.0475 -105.9917 -158.6639 -137.2029 6.3999 -4.2802 7.2445 27.9611 -24.7110 -3.2500 6.3999 -4.2802 7.2445 -91.1209 -93.4569 64.4814 -17.4886 -76.3445 37.6870 -16.6991 -29.3721 25.1417 -25.1178 -11141.6973 -2111.4916 -1167.3751 260.3139 -217.6980 73.6092 190.9223 9.6168 180.2134 -2263.0693 -2153.4454 -571.4570 96.3522 54.0094 39.0025 0 -1284.2969604 3.511E-9 5.666E-5 20.788382,-18.3720499,-2.4163321,4.7581673,-3.1822006,5.3860809 C01 [X(C19H22O2S1)] 0.1569025 -2.704304 0.5915821 @ -0.000058149 0.000169696 0.000143580 -0.000014464 -0.000079621 -0.000079687 0.000019030 0.000070659 -0.000016533 -0.000135334 0.000043508 0.000077303 0.000016594 -0.000051828 -0.000098758 0.000086286 0.000065783 -0.000053839 0.000001888 -0.000050259 -0.000034814 0.000016495 -0.000078334 0.000007537 -0.000051589 0.000036732 0.000085739 0.000078929 -0.000030040 0.000066496 0.000015121 0.000029341 -0.000042914 0.000207322 -0.000192773 -0.000046013 -0.000146791 0.000048271 0.000064457 -0.000002933 -0.000043965 0.000055953 -0.000162575 -0.000116675 -0.000013052 0.000104463 0.000150115 -0.000016513 0.000000906 -0.000067834 -0.000048495 0.000016314 -0.000003828 -0.000045452 -0.000036325 0.000010625 0.000004127 0.000013532 -0.000023665 -0.000020403 0.000006378 0.000045937 0.000032497 0.000018943 0.000027118 0.000011541 -0.000060506 0.000034100 0.000008873 -0.000012372 -0.000029130 0.000054199 -0.000001682 -0.000043405 -0.000029432 -0.000002503 -0.000007151 0.000024001 -0.000044535 0.000029310 -0.000016466 0.000053858 0.000043431 -0.000012308 -0.000065877 0.000035407 0.000000634 -0.000021051 -0.000016476 -0.000024090 0.000052614 0.000030401 -0.000018911 0.000033968 0.000010827 -0.000028929 -0.000007416 0.000004291 0.000004726 0.000024964 0.000017347 -0.000009911 0.000019471 -0.000021382 0.000014173 0.000032947 0.000032446 -0.000022792 -0.000028295 0.000002456 -0.000034770 0.000056612 -0.000028600 0.000073590 -0.000032120 -0.000041308 0.000008291 -0.000009835 -0.000031868 -0.000005358 -0.000026265 -0.000012439 0.000016301 0.000010816 -0.000011376 -0.000024009 0.000013817 0.000023887 0.000002422 0.000019348 0.000020271 -0.000012989 292.2670999999998 AuxInfo=1/0/N:14,6,7,8,22,20,21,18,19,10,13,16,15,9,11,17,5,12,4,2,3,1/E:(2,3,4)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44SO1O1CC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s4;s4;s5;s5;s9;s1s11;s10s12;s11;s1;s15;s16;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000284361 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2670999999998 0 1 AuxInfo=1/0/N:14,6,7,8,22,20,21,18,19,10,13,16,15,9,11,17,5,12,4,2,3,1/E:(2,3,4)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44SO1O1CC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s4;s4;s5;s5;s9;s1s11;s10s12;s11;s1;s15;s16;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25611.inp" -scrdir="/scratch/" chk=000284361-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 000284361 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 32 16 16 12 12 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 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000090 0.062266 0.025959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.8713343050 272 628 272 84 84 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 44 44 44 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 0 0 0 0 0 0 0 0 0 292.2670999999998 AuxInfo=1/0/N:14,6,7,8,22,20,21,18,19,10,13,16,15,9,11,17,5,12,4,2,3,1/E:(2,3,4)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44SO1O1CC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s4;s4;s5;s5;s9;s1s11;s10s12;s11;s1;s15;s16;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643270 0.000000 1.640438 2.853787 0.000000 6.261712 7.044698 6.802428 0.000000 4.716000 5.537016 5.330687 1.547286 0.000000 6.895564 7.579708 7.224312 1.558887 2.531891 0.000000 6.914596 7.950358 7.287057 1.559287 2.530066 2.544026 0.000000 7.054008 7.611072 7.859632 1.550427 2.577638 2.519791 2.520379 0.000000 4.200832 4.750788 5.218872 2.599806 1.417336 3.653539 3.647039 2.914804 0.000000 4.128708 5.209298 4.339872 2.568050 1.422337 3.076446 3.084590 3.901564 2.432205 0.000000 2.914872 3.396615 4.162891 3.922768 2.497812 4.843236 4.838503 4.332183 1.421613 2.862060 0.000000 1.907589 2.919869 2.834895 4.359728 2.812604 5.082279 5.079853 5.172794 2.399694 2.418815 1.412721 0.000000 2.795981 4.018303 2.948664 3.871462 2.462203 4.386631 4.393666 5.038380 2.808666 1.407326 2.483060 1.404877 0.000000 3.290203 3.182509 4.844801 5.147761 3.876016 6.108762 6.101261 5.196634 2.551432 4.378930 1.517169 2.585449 3.888072 0.000000 1.879990 2.836746 2.824523 7.059568 5.568100 7.993429 7.448680 7.721832 4.922899 5.126489 3.654983 3.011053 3.924655 3.659603 0.000000 2.781792 3.015517 3.901841 7.977757 6.504341 8.963590 8.456736 8.443971 5.631663 6.254838 4.301004 3.990889 5.102663 3.802726 1.354155 0.000000 4.216203 4.446138 5.192480 9.014940 7.612819 10.124803 9.355289 9.387452 6.713533 7.433187 5.479427 5.295419 6.357231 4.854745 2.532640 1.472911 0.000000 5.228029 5.053430 6.303829 10.026999 8.642452 11.135770 10.472897 10.250021 7.602473 8.584418 6.354350 6.347339 7.524756 5.444666 3.773310 2.486808 1.423400 0.000000 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4.694973 5.029556 4.532984 5.829457 7.063064 8.006940 8.769055 9.877079 8.691664 10.790755 9.714620 10.719287 3.798343 3.830512 4.382191 1.786568 1.792091 0.000000 8.117940 8.696607 8.851574 2.182924 3.524290 2.736915 2.737597 1.105303 4.012592 4.732739 5.432528 6.223723 5.971878 6.290652 8.783993 9.526413 10.442693 11.311049 10.709245 12.323693 11.770708 12.539819 2.489431 3.751484 3.115823 3.750749 2.488532 3.119145 0.000000 6.975725 7.300381 7.881063 2.213698 2.865545 2.778128 3.505630 1.105774 2.872841 4.213603 4.200674 5.166436 5.205871 4.893028 7.787065 8.410473 9.419506 10.179220 9.893857 11.272824 11.012507 11.660884 3.090109 3.813139 2.584345 4.386820 3.759831 3.816155 1.783368 0.000000 6.989632 7.573757 7.922663 2.214806 2.865275 3.505802 2.780261 1.105917 2.867167 4.218998 4.197028 5.165420 5.211118 4.886131 7.396672 8.031828 8.840432 9.670001 9.092754 10.626660 10.101067 10.827816 3.761025 4.388147 3.814231 3.815741 3.089410 2.588804 1.783485 1.794841 0.000000 5.064843 5.403688 6.217120 2.812712 2.177647 3.927187 3.919474 2.503835 1.094285 3.429312 2.152820 3.385724 3.902847 2.709501 5.643191 6.169052 7.141537 7.894733 7.661895 8.994941 8.787735 9.402889 4.679948 4.598451 3.802578 4.592668 4.672077 3.788876 3.586954 2.287945 2.277919 0.000000 4.952772 6.107751 4.855659 2.769365 2.189578 2.921893 2.941757 4.284334 3.433411 1.095144 3.957054 3.407289 2.159269 5.474015 5.953731 7.157590 8.314136 9.521162 8.478606 10.694729 9.775045 10.812320 3.822066 2.291876 3.465518 2.318107 3.839253 3.492333 4.919823 4.719835 4.729945 4.348260 0.000000 2.833603 4.189334 2.355669 4.763011 3.467067 5.103274 5.124070 6.036917 3.903618 2.196164 3.457137 2.162016 1.095668 4.747135 4.001451 5.270296 6.521853 7.745148 6.794893 8.977779 8.168896 9.167684 6.138462 4.571123 5.270880 4.596454 6.157084 5.303052 6.917159 6.232209 6.245437 4.997563 2.517713 0.000000 3.031430 2.404650 4.606592 5.901732 4.572887 6.671807 6.952672 6.020629 3.343601 4.894772 2.173311 2.851643 4.203988 1.103675 3.663624 3.648815 4.823665 5.274626 5.878629 6.580402 7.069750 7.378014 7.660556 6.961842 6.275381 7.241058 7.906938 6.779148 7.110640 5.595775 5.831814 3.578004 5.967899 4.917035 0.000000 3.371746 3.431663 4.952379 5.750232 4.477850 6.864579 6.486015 5.803150 3.218952 4.893648 2.176824 2.989207 4.302343 1.107190 3.136752 3.094664 3.937765 4.542243 4.729594 5.689774 5.836263 6.255116 7.789260 7.194183 6.725844 6.824925 7.454648 6.043013 6.881811 5.645510 5.320049 3.371328 5.968986 5.074265 1.777266 0.000000 4.373568 4.143129 5.902306 5.078439 4.055778 6.058472 6.124701 4.802434 2.641072 4.862987 2.167054 3.474935 4.645843 1.102554 4.717608 4.758748 5.669274 6.111666 6.507843 7.240238 7.573773 7.904000 6.902793 6.595890 5.729603 6.660131 6.959911 5.849191 5.849174 4.374703 4.438563 2.339575 5.939185 5.599091 1.798311 1.784235 0.000000 2.498276 3.784612 2.965980 6.983674 5.561560 7.963256 7.147063 7.758481 5.130838 4.993730 4.048647 3.275392 3.863156 4.330427 1.092695 2.224423 2.973477 4.361706 2.989753 5.397554 4.360415 5.400540 8.960254 7.778731 8.141333 6.916771 8.239023 6.708657 8.770880 7.974200 7.409216 5.913296 5.695134 3.823063 4.526927 3.775528 5.350745 0.000000 2.792516 2.394706 4.073372 8.133377 6.646475 9.023028 8.799268 8.518847 5.660699 6.477630 4.268106 4.085081 5.321534 3.538008 2.086490 1.103347 2.204780 2.662184 3.507363 4.071280 4.663551 4.893214 10.066316 9.068211 8.831778 8.841149 9.864489 8.432151 9.620001 8.341494 8.171213 6.131755 7.433269 5.544594 3.092876 3.017945 4.447400 3.130275 0.000000 5.157918 4.641357 6.333721 10.072628 8.670584 11.099882 10.673763 10.240498 7.550991 8.663909 6.259504 6.327553 7.590923 5.203573 4.032491 2.678685 2.179956 1.096712 3.442566 2.177164 3.918657 3.439957 12.094769 11.247618 10.912810 10.816959 11.701627 10.152658 11.318542 10.052164 9.720932 7.799374 9.643589 7.849262 4.847235 4.439386 5.820310 4.826599 2.381062 0.000000 4.640026 5.541557 5.177160 8.698904 7.402703 9.875700 8.679065 9.262011 6.827207 7.043780 5.819724 5.401884 6.075947 5.696286 2.793049 2.789943 2.189017 3.447070 1.095751 3.925041 2.168470 3.439471 10.799439 9.791668 10.119878 8.547295 9.710144 8.008302 10.236323 9.543918 8.684968 7.386915 7.737764 6.103393 5.967680 4.785755 6.549913 2.337697 3.876119 4.353667 0.000000 7.395452 7.096626 8.445375 11.953379 10.636191 13.128793 12.365803 12.030757 9.529652 10.676174 8.351998 8.472028 9.667449 7.298427 5.927996 4.661052 3.453935 2.174878 3.924645 1.095312 3.442800 2.179989 14.070993 13.308806 13.043167 12.536223 13.356450 11.686926 13.060616 11.944825 11.355544 9.685332 11.623817 9.909929 7.139451 6.367344 7.785606 6.421855 4.744683 2.505080 5.020348 0.000000 7.032584 7.703546 7.605914 10.811204 9.620228 12.101062 10.682923 11.199829 8.956179 9.398815 8.016332 7.793678 8.518936 7.646025 5.154569 4.714963 3.450102 3.917501 2.172248 3.440560 1.095549 2.180104 12.964411 12.093102 12.376346 10.631357 11.642983 9.873310 12.125307 11.509919 10.473125 9.345736 10.089007 8.583084 7.930965 6.602440 8.333922 4.828547 5.633887 5.014202 2.492812 4.347683 0.000000 8.136698 8.328508 8.960273 12.275046 11.040633 13.567773 12.372297 12.453862 10.123727 10.986605 9.076037 9.067021 10.051029 8.308602 6.352325 5.413372 3.941409 3.439439 3.441917 2.180704 2.182835 1.095512 14.456616 13.678503 13.685210 12.459254 13.333132 11.568617 13.420565 12.589011 11.687673 10.350631 11.815201 10.214153 8.411942 7.248593 8.858759 6.426197 5.967658 4.346142 4.341091 2.513829 2.511223 0.000000 C19H22O2S 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 0 0 0 0 0 0 0 0 0 292.2670999999998 AuxInfo=1/0/N:14,6,7,8,22,20,21,18,19,10,13,16,15,9,11,17,5,12,4,2,3,1/E:(2,3,4)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44SO1O1CC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s4;s4;s5;s5;s9;s1s11;s10s12;s11;s1;s15;s16;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4809895 0.1053216 0.0975547 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= 16290 NPrTT= 81530 LenC2= 13308 LenP2D= 40631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.93D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 256 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1283.55647924679 -1283.03396616836 0.522513078427 -1283.84757163061 -0.813605462246 -1283.59135836807 0.256213262536 -1284.25796136426 -0.666602996183 -1284.26726782571 -0.009306461452 -1284.29045729525 -0.023189469541 -1284.29618270160 -0.005725406351 -1284.29690758147 -0.000724879864 -1284.29696109976 -0.000053518296 -1284.29696511501 -0.000004015244 -1284.29681911687 0.000145998132 -1284.29682359453 -0.000004477655 -1284.29682182555 0.000001768980 -1284.29682379794 -0.000001972386 -1284.29682395027 -0.000000152333 -1284.29682395350 -0.000000003235 -1284.29682395430 -0.000000000794 -1284.29682395437 -0.000000000070 -1284.29682395439 -0.000000000026 -1284.29682395 20 1.278614156055e+03 -6.647388627645e+03 2.263606313330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 6.72D+02 1.14D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.74D+02 2.88D+00. 132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 5.55D-01 7.32D-02. 132 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.94D-04 1.04D-03. 83 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.42D-08 1.83D-05. 9 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.01D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.28D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 623 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.257 27.019 197.567 -23.078 -5.234 202.806 561.246 66.482 382.959 -89.171 -34.240 465.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5644.100S 2018-03-30T00:26:26.000+02:00 -88.28226 -18.74925 -18.74751 -9.94802 -9.94718 -9.94194 -9.94149 -9.93962 -9.93093 -9.92828 -9.92578 -9.92565 -9.92535 -9.92458 -9.92367 -9.92273 -9.91627 -9.91560 -9.89649 -9.89180 -9.89145 -9.89028 -7.87423 -5.89398 -5.89226 -5.89133 -0.95272 -0.86041 -0.80368 -0.79977 -0.75615 -0.74859 -0.71208 -0.70243 -0.69366 -0.68365 -0.64318 -0.62987 -0.62283 -0.61804 -0.58064 -0.56466 -0.55455 -0.54708 -0.52039 -0.49364 -0.48655 -0.47308 -0.44676 -0.43818 -0.43452 -0.42405 -0.41410 -0.40401 -0.39975 -0.39838 -0.39119 -0.38849 -0.38157 -0.38114 -0.37489 -0.36421 -0.36096 -0.35513 -0.35271 -0.34710 -0.33784 -0.32755 -0.32649 -0.32381 -0.32171 -0.31607 -0.29810 -0.29764 -0.29208 -0.28672 -0.24498 -0.24156 -0.23720 -0.23430 -0.22940 -0.22577 -0.22360 -0.21675 -0.09968 -0.06728 -0.05488 -0.05401 -0.04936 -0.01633 0.00458 0.01064 0.02257 0.07013 0.07860 0.08264 0.08834 0.09058 0.09197 0.10691 0.10885 0.11391 0.11473 0.11882 0.12122 0.12615 0.13366 0.13988 0.14413 0.14986 0.15103 0.15661 0.15837 0.16117 0.16846 0.17216 0.17583 0.18042 0.19629 0.20368 0.21015 0.21545 0.21767 0.22006 0.22774 0.23051 0.23466 0.23979 0.24981 0.25682 0.26072 0.26372 0.26698 0.27216 0.27584 0.27815 0.28670 0.29181 0.29419 0.30420 0.31749 0.32117 0.32567 0.33296 0.33653 0.33915 0.34281 0.34906 0.35453 0.35880 0.36684 0.37175 0.37235 0.38342 0.38457 0.38495 0.38696 0.39385 0.39683 0.40262 0.40336 0.40641 0.41316 0.41917 0.42651 0.43489 0.44483 0.44733 0.45220 0.46470 0.47822 0.48740 0.50004 0.50568 0.50947 0.51558 0.52495 0.53320 0.54872 0.56146 0.57367 0.59036 0.59666 0.60348 0.61082 0.61820 0.62785 0.63775 0.64322 0.65314 0.66752 0.68297 0.70432 0.72171 0.72989 0.73867 0.76371 0.78319 0.79352 0.81131 0.81713 0.83616 0.84194 0.85324 0.87626 0.90017 0.90436 0.92200 0.92700 0.94499 0.95250 0.96310 0.97246 0.98581 1.00725 1.02831 1.03132 1.04761 1.05239 1.07640 1.08506 1.09862 1.10685 1.10949 1.11632 1.13343 1.13979 1.15143 1.15548 1.16356 1.18086 1.18431 1.21883 1.25302 1.25410 1.25627 1.26815 1.30149 1.30553 1.31949 1.37237 1.43352 1.45716 1.46865 1.48529 1.58877 5.09207 5.11581 5.20866 7.45609 22.26346 22.31451 22.46710 22.53585 22.53678 22.55919 22.57233 22.60416 22.61932 22.62403 22.63053 22.63930 22.66569 22.67191 22.70540 22.71160 22.73721 22.75681 22.79745 41.44336 41.46785 191.70986 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 36 37 38 39 40 41 42 43 44 S O O C C 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 H H H H H H 0.864203 -0.557542 -0.542094 0.123385 0.541300 -0.695100 -0.696906 -0.746449 -0.606210 -0.417498 0.498548 -0.257514 -0.298835 -0.843124 -0.499921 -0.151928 0.459431 -0.382939 -0.364763 -0.230969 -0.226011 -0.231364 0.210888 0.217821 0.226072 0.218299 0.211988 0.222687 0.222325 0.219298 0.216520 0.260240 0.242540 0.302514 0.285040 0.244994 0.226797 0.284794 0.279246 0.240728 0.228722 0.233867 0.231893 0.235029 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 20 21 22 S O O C C C C C C C C C C C C C C C C C C C 0.864203 -0.557542 -0.542094 0.123385 0.541300 -0.040319 -0.043933 -0.088306 -0.345970 -0.174958 0.498548 -0.257514 0.003679 -0.086293 -0.215127 0.127318 0.459431 -0.142211 -0.136041 0.002898 0.005882 0.003665 0.00000 1.67076430e-01 -2.75936806e+00 -2.15966851e-01 3.62257318e+02 2.70193991e+01 1.97566931e+02 -2.30779723e+01 -5.23382003e+00 2.02806161e+02 -17.3110 -10.0957 -2.4489 -0.0006 0.0015 0.0022 15.7914 17.5388 25.0278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2521 17.4204 24.9261 42.7477 64.7157 81.5492 89.9639 95.8810 133.0211 150.1813 168.7076 190.8577 196.5693 207.0815 215.7692 222.4034 245.9377 258.7276 271.4296 287.8666 304.5655 317.2704 338.0644 356.8168 369.1174 396.4189 403.2492 414.4887 437.3790 451.1683 456.8365 489.2186 508.7603 536.5515 547.5076 580.0238 608.7338 615.2001 683.5980 690.9989 695.6108 738.1493 753.9757 779.5166 802.2110 808.7902 828.0553 850.4354 853.7202 898.4913 903.3829 910.7081 922.4769 926.6603 932.3075 945.2678 980.8266 983.4018 989.9040 995.8154 997.5244 1003.2632 1007.9896 1022.4211 1025.8820 1027.2768 1054.0583 1080.5932 1113.0199 1153.2108 1157.4012 1176.5063 1194.0018 1203.3064 1203.5345 1212.8492 1231.2911 1267.9656 1288.1705 1291.0214 1334.5696 1368.9486 1377.7869 1378.9074 1385.7259 1387.6539 1405.7189 1408.5061 1439.0508 1454.6747 1461.2012 1463.2216 1464.8683 1470.1155 1481.5472 1483.8008 1487.4590 1488.6927 1498.5839 1576.1854 1582.7377 1601.9294 1611.1356 1623.1890 2973.5008 2975.5538 2978.9446 2980.1092 3061.8288 3065.9337 3069.5572 3070.5081 3071.4852 3078.6425 3079.9095 3083.7928 3097.4184 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