Gaussian 09 GINC-KIMIK2024 CBGUSER 000144713 EM64L-G09RevD.01 20-Jul-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:18,19,16,17,14,15,6,7,5,3,4,12,13,8,9,10,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s8;s2s9;s10;s11s12;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14536.inp" -scrdir="/scratch/" chk=000144713.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144713 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 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 10 18 11 19 5 6 8 20 5 7 9 21 22 23 7 24 25 26 27 9 10 11 12 13 13 14 15 16 28 17 29 17 30 31 32 33 34 35 36 37 1.3597 1.4275 1.3596 1.4274 1.5413 1.5427 1.5098 1.0905 1.5415 1.5427 1.5098 1.0905 1.0978 1.0959 1.5563 1.0953 1.0958 1.0958 1.0952 1.4031 1.3777 1.3777 1.4061 1.4061 1.4306 1.4028 1.4028 1.3955 1.0877 1.3954 1.0878 1.3919 1.0862 1.0861 1.0941 1.0946 1.0935 1.0946 1.0941 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 22 3 3 3 7 7 24 4 4 4 6 6 26 3 3 9 4 4 8 1 1 8 2 2 9 10 10 13 11 11 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 18 19 6 8 20 8 20 20 7 9 21 9 21 21 4 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 10 10 8 11 11 8 12 12 9 13 13 13 14 14 12 15 15 16 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.1172 117.114 100.7784 98.4235 115.6822 107.5648 116.4113 115.5897 100.7764 98.4172 115.6776 107.5643 116.4179 115.5938 94.9867 113.1075 113.0445 113.1038 113.0416 109.092 103.4254 112.8647 110.8611 111.4003 109.7873 108.4407 103.4228 110.8499 112.8627 109.787 111.4146 108.4422 106.7379 131.5918 121.6474 106.7324 131.5963 121.6479 119.5672 122.3645 118.0679 119.5916 122.3432 118.065 120.2834 120.6344 119.0819 120.2857 120.6308 119.0833 120.7514 121.3786 117.8692 120.7526 121.376 117.8706 120.1625 119.9022 119.9352 120.1681 119.9007 119.9311 110.2712 111.165 108.1786 109.9621 108.572 108.6201 111.1668 110.2728 108.1807 109.965 108.622 108.5615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 18 18 10 10 10 19 19 11 11 11 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 6 6 20 20 7 7 7 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 7 7 21 21 3 3 3 24 24 24 25 25 25 3 3 10 10 3 3 9 9 4 4 8 8 1 1 8 8 2 2 9 9 10 10 14 14 10 10 13 13 11 11 12 12 12 12 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 18 18 18 11 11 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 12 32 33 34 9 13 35 36 37 4 22 23 4 22 23 4 22 23 7 24 25 7 24 25 7 24 25 9 10 9 10 9 10 3 22 23 3 22 23 3 22 23 6 26 27 6 26 27 6 26 27 8 11 8 11 8 11 4 26 27 4 26 27 4 26 27 4 11 4 11 1 12 1 12 2 13 2 13 13 14 13 14 12 15 12 15 11 15 11 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -89.7699 89.9944 68.601 -53.6252 -172.8023 89.8038 -90.0025 53.6597 -68.5725 172.8414 56.1244 173.8656 -61.526 -53.676 64.0652 -171.3264 -177.4356 -59.6944 64.914 -35.2305 -155.7467 82.3775 67.2831 -53.233 -175.1088 -161.1836 78.3003 -43.5755 34.6392 -147.1265 -69.5527 108.6815 158.4651 -23.3006 -56.117 -173.8611 61.5357 53.6808 -64.0633 171.3335 177.4389 59.6947 -64.9084 35.2087 -82.3924 155.7394 -67.2973 175.1016 53.2334 161.1584 43.5573 -78.3109 -34.6483 147.1339 69.5391 -108.6787 -158.4665 23.3157 0.0094 118.3516 -121.501 121.5163 -120.1414 0.0059 -118.3472 -0.005 120.1423 0.0096 178.444 -178.4392 -0.0048 1.3412 -178.4332 179.3548 -0.4196 -1.3953 178.4192 -179.3903 0.4242 -179.3495 0.4762 0.4182 -179.7561 179.3954 -0.444 -0.4137 179.7469 -0.0046 179.8373 -179.833 0.0089 -179.8687 0.468 -0.0409 -179.7042 179.8684 -0.4662 0.027 179.6924 0.0372 -179.8881 179.712 -0.2133 -0.0315 179.8947 -179.7083 0.2179 -0.0007 -179.9269 179.9246 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10509 LenP2D= 34684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.48D-05 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00355 0.00431 0.01329 0.01363 0.01524 0.01594 0.01849 0.01911 0.01955 0.01956 0.02086 0.02101 0.02105 0.02162 0.02168 0.02178 0.02226 0.02227 0.02258 0.02395 0.02645 0.03118 0.04041 0.04316 0.04390 0.04834 0.05152 0.05435 0.05486 0.05814 0.06539 0.06718 0.06762 0.07286 0.07531 0.08909 0.10056 0.10265 0.10407 0.10650 0.10663 0.11580 0.12197 0.15212 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16117 0.16421 0.16665 0.17803 0.19840 0.22000 0.22677 0.23143 0.24191 0.24486 0.24918 0.24982 0.24998 0.25000 0.25065 0.25984 0.26050 0.27213 0.28414 0.28949 0.31513 0.33965 0.34153 0.34167 0.34180 0.34216 0.34235 0.34288 0.34326 0.34348 0.34421 0.34499 0.34711 0.34755 0.35025 0.35076 0.35193 0.35256 0.35747 0.37246 0.40222 0.40997 0.41356 0.41573 0.42340 0.44092 0.45588 0.45857 0.46900 0.47912 0.48139 0.53019 0.55168 0.58713 RFO step: Lambda=-2.25192777D-07. 1 2 3 0.00166711 0.00000418 0.00000000 0.00000403 0.00000007 0.00000007 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 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 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 D108 D109 D110 D111 2.68361 2.78231 2.68361 2.78230 2.95670 2.97656 2.88605 2.07850 2.95670 2.97656 2.88605 2.07850 2.08429 2.08929 2.97701 2.08594 2.08856 2.08856 2.08594 2.72399 2.62669 2.62669 2.73190 2.73190 2.74330 2.70555 2.70555 2.64187 2.06730 2.64188 2.06730 2.70142 2.07074 2.07074 2.09137 2.09334 2.08092 2.09334 2.09136 2.08092 2.01280 2.01281 1.75081 1.74564 2.03729 1.87216 2.00401 2.01817 1.75081 1.74564 2.03728 1.87216 2.00401 2.01817 1.64841 1.97375 1.96942 1.97375 1.96942 1.91768 1.80188 1.95483 1.92180 1.96131 1.94031 1.88382 1.80188 1.92180 1.95482 1.94031 1.96131 1.88382 1.85465 2.31614 2.11228 1.85464 2.31616 2.11227 2.14488 2.05047 2.08517 2.14490 2.05045 2.08517 2.08520 2.12157 2.07639 2.08520 2.12157 2.07639 2.10783 2.05978 2.11550 2.10783 2.05979 2.11549 2.09893 2.09505 2.08918 2.09894 2.09504 2.08917 1.94975 1.93278 1.84355 1.90716 1.91223 1.91749 1.93278 1.94976 1.84355 1.90717 1.91749 1.91223 -1.17941 2.04114 1.06113 -1.06907 3.13901 1.17924 -2.04130 1.06904 -1.06115 -3.13903 1.00099 3.05059 -1.04240 -0.91515 1.13446 -2.95854 -3.10566 -1.05606 1.13414 -0.62791 -2.74189 1.44498 1.18702 -0.92696 -3.02327 -2.82710 1.34210 -0.75421 0.59530 -2.52976 -1.22333 1.93479 2.79882 -0.32625 -1.00099 -3.05059 1.04240 0.91515 -1.13445 2.95854 3.10567 1.05606 -1.13413 0.62791 -1.44499 2.74188 -1.18704 3.02325 0.92694 2.82709 0.75419 -1.34212 -0.59531 2.52976 1.22333 -1.93479 -2.79881 0.32625 0.00001 2.06001 -2.10957 2.10958 -2.11360 0.00001 -2.06000 0.00001 2.11361 0.00000 -3.12742 3.12742 0.00000 0.02641 3.08754 -3.09667 -0.03554 -0.02641 -3.08755 3.09667 0.03553 3.10043 -0.03419 0.03498 -3.09964 -3.10043 0.03419 -0.03498 3.09964 0.00000 -3.13480 3.13480 0.00000 -3.14065 0.01388 0.00788 -3.12077 3.14065 -0.01388 -0.00788 3.12077 -0.00798 3.14158 3.12025 -0.01338 0.00798 -3.14157 -3.12025 0.01337 0.00000 -3.13365 3.13365 0.00000 0.00011 0.00008 0.00011 0.00008 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00003 -0.00016 -0.00016 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 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0.00030 0.00023 0.00034 0.00028 0.00021 0.00031 0.00012 0.00006 0.00016 -0.00016 -0.00014 -0.00011 0.00002 0.00003 0.00007 -0.00017 -0.00016 -0.00013 -0.00013 -0.00034 -0.00002 -0.00024 0.00019 -0.00003 0.00000 -0.00004 -0.00009 0.00008 0.00005 0.00000 0.00004 0.00000 -0.00005 0.00000 0.00019 -0.00019 0.00000 -0.00063 -0.00045 -0.00038 -0.00020 0.00062 0.00045 0.00038 0.00020 0.00037 0.00026 0.00020 0.00008 -0.00037 -0.00025 -0.00020 -0.00008 0.00000 -0.00011 0.00011 0.00000 0.00007 -0.00003 -0.00005 -0.00015 -0.00007 0.00003 0.00005 0.00015 0.00005 -0.00016 0.00015 -0.00005 -0.00005 0.00016 -0.00015 0.00005 0.00000 -0.00020 0.00020 0.00000 0.00026 0.00015 0.00026 0.00015 -0.00006 -0.00001 -0.00004 -0.00004 -0.00006 -0.00001 -0.00004 -0.00004 0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00019 -0.00019 0.00004 0.00002 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00006 -0.00006 -0.00002 -0.00006 -0.00006 -0.00002 -0.00012 -0.00012 0.00015 -0.00012 -0.00019 -0.00006 0.00003 0.00017 0.00014 -0.00012 -0.00019 -0.00006 0.00003 0.00017 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00008 0.00017 -0.00025 0.00011 0.00017 -0.00025 0.00011 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00017 0.00018 -0.00010 0.00001 0.00004 0.00002 -0.00017 0.00018 0.00001 -0.00010 0.00081 0.00038 0.00478 0.00450 0.00457 -0.00080 -0.00038 -0.00451 -0.00478 -0.00457 -0.00022 -0.00022 -0.00025 -0.00017 -0.00016 -0.00020 -0.00018 -0.00018 -0.00021 0.00012 0.00008 0.00011 0.00003 -0.00001 0.00002 0.00023 0.00019 0.00022 0.00007 0.00032 -0.00003 0.00023 -0.00015 0.00010 0.00022 0.00022 0.00025 0.00017 0.00016 0.00020 0.00018 0.00018 0.00021 -0.00011 -0.00011 -0.00007 -0.00002 -0.00002 0.00002 -0.00023 -0.00022 -0.00019 -0.00008 -0.00032 0.00002 -0.00023 0.00015 -0.00010 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00021 -0.00021 0.00000 -0.00076 -0.00034 -0.00048 -0.00006 0.00075 0.00033 0.00048 0.00006 0.00047 0.00006 0.00006 -0.00036 -0.00047 -0.00005 -0.00006 0.00036 0.00000 -0.00041 0.00041 0.00000 0.00040 0.00032 -0.00001 -0.00010 -0.00040 -0.00032 0.00001 0.00010 0.00001 -0.00015 0.00010 -0.00007 -0.00001 0.00015 -0.00010 0.00007 0.00000 -0.00017 0.00017 0.00000 2.68387 2.78246 2.68386 2.78245 2.95664 2.97655 2.88601 2.07846 2.95664 2.97655 2.88601 2.07846 2.08430 2.08925 2.97697 2.08592 2.08853 2.08853 2.08592 2.72399 2.62670 2.62670 2.73170 2.73171 2.74335 2.70557 2.70557 2.64184 2.06729 2.64184 2.06728 2.70139 2.07073 2.07073 2.09131 2.09328 2.08091 2.09328 2.09130 2.08091 2.01268 2.01269 1.75096 1.74552 2.03710 1.87210 2.00404 2.01834 1.75096 1.74553 2.03709 1.87210 2.00404 2.01834 1.64844 1.97374 1.96943 1.97374 1.96943 1.91765 1.80188 1.95481 1.92178 1.96135 1.94031 1.88381 1.80189 1.92178 1.95481 1.94031 1.96135 1.88381 1.85465 2.31622 2.11220 1.85464 2.31624 2.11219 2.14505 2.05022 2.08528 2.14506 2.05020 2.08528 2.08516 2.12162 2.07638 2.08517 2.12162 2.07638 2.10782 2.05979 2.11550 2.10782 2.05979 2.11550 2.09895 2.09506 2.08915 2.09896 2.09505 2.08915 1.94978 1.93282 1.84338 1.90735 1.91213 1.91750 1.93282 1.94978 1.84338 1.90735 1.91750 1.91213 -1.17860 2.04152 1.06591 -1.06456 -3.13961 1.17844 -2.04168 1.06454 -1.06594 3.13958 1.00077 3.05038 -1.04265 -0.91531 1.13430 -2.95873 -3.10584 -1.05623 1.13393 -0.62780 -2.74182 1.44509 1.18705 -0.92697 -3.02325 -2.82688 1.34229 -0.75399 0.59538 -2.52944 -1.22335 1.93502 2.79866 -0.32615 -1.00077 -3.05037 1.04265 0.91532 -1.13429 2.95874 3.10585 1.05624 -1.13392 0.62779 -1.44510 2.74181 -1.18706 3.02323 0.92696 2.82686 0.75397 -1.34231 -0.59538 2.52943 1.22335 -1.93502 -2.79866 0.32616 0.00000 2.05999 -2.10957 2.10958 -2.11362 0.00001 -2.05998 0.00001 2.11363 0.00000 -3.12721 3.12721 0.00000 0.02565 3.08721 -3.09715 -0.03559 -0.02565 -3.08721 3.09715 0.03559 3.10090 -0.03414 0.03503 -3.10000 -3.10090 0.03413 -0.03504 3.10000 0.00000 -3.13521 3.13521 0.00000 -3.14025 0.01420 0.00787 -3.12087 3.14025 -0.01420 -0.00787 3.12087 -0.00797 3.14142 3.12035 -0.01345 0.00797 -3.14142 -3.12035 0.01344 0.00000 -3.13382 3.13382 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000025 0.008555 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.630557e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 10 18 11 19 5 6 8 20 5 7 9 21 22 23 7 24 25 26 27 9 10 11 12 13 13 14 15 16 28 17 29 17 30 31 32 33 34 35 36 37 1.4201 1.4723 1.4201 1.4723 1.5646 1.5751 1.5272 1.0999 1.5646 1.5751 1.5272 1.0999 1.103 1.1056 1.5754 1.1038 1.1052 1.1052 1.1038 1.4415 1.39 1.39 1.4457 1.4457 1.4517 1.4317 1.4317 1.398 1.094 1.398 1.094 1.4295 1.0958 1.0958 1.1067 1.1077 1.1012 1.1077 1.1067 1.1012 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 11 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 22 3 3 3 7 7 24 4 4 4 6 6 26 3 3 9 4 4 8 1 1 8 2 2 9 10 10 13 11 11 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 18 19 6 8 20 8 20 20 7 9 21 9 21 21 4 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 10 10 8 11 11 8 12 12 9 13 13 13 14 14 12 15 15 16 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.3247 115.3257 100.314 100.0179 116.7283 107.2669 114.8212 115.6326 100.3142 100.0181 116.7278 107.2669 114.8212 115.6328 94.4471 113.0876 112.8393 113.0876 112.8393 109.8749 103.2402 112.0032 110.1112 112.3751 111.1713 107.9348 103.2403 110.1112 112.0032 111.1715 112.375 107.9347 106.2637 132.7051 121.0247 106.2632 132.7063 121.0241 122.8927 117.4832 119.4713 122.8935 117.4823 119.4713 119.4732 121.557 118.9686 119.4734 121.5571 118.9682 120.7698 118.0169 121.209 120.7698 118.0171 121.2089 120.2601 120.0374 119.7009 120.2603 120.0372 119.7009 111.7127 110.7403 105.6278 109.2725 109.5626 109.8641 110.7402 111.713 105.6276 109.2726 109.8641 109.5625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 18 18 10 10 10 19 19 11 11 11 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 6 6 20 20 7 7 7 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 7 7 21 21 3 3 3 24 24 24 25 25 25 3 3 10 10 3 3 9 9 4 4 8 8 1 1 8 8 2 2 9 9 10 10 14 14 10 10 13 13 11 11 12 12 12 12 28 28 13 13 29 29 14 14 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 18 18 18 11 11 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 12 32 33 34 9 13 35 36 37 4 22 23 4 22 23 4 22 23 7 24 25 7 24 25 7 24 25 9 10 9 10 9 10 3 22 23 3 22 23 3 22 23 6 26 27 6 26 27 6 26 27 8 11 8 11 8 11 4 26 27 4 26 27 4 26 27 4 11 4 11 1 12 1 12 2 13 2 13 13 14 13 14 12 15 12 15 11 15 11 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -67.575 116.9485 60.798 -61.253 -180.1481 67.5657 -116.9577 61.2516 -60.7997 180.1466 57.3525 174.7862 -59.725 -52.434 64.9996 -169.5116 -177.9412 -60.5076 64.9812 -35.9769 -157.0989 82.7914 68.0114 -53.1106 -173.2204 -161.9811 76.8968 -43.2129 34.1084 -144.9447 -70.0914 110.8555 160.3603 -18.6928 -57.3524 -174.786 59.7252 52.4343 -64.9993 169.5118 177.9416 60.508 -64.9808 35.9763 -82.7921 157.0983 -68.0122 173.2194 53.1098 161.9801 43.2117 -76.898 -34.1086 144.9445 70.0914 -110.8555 -160.3601 18.6929 0.0003 118.03 -120.8693 120.8699 -121.1004 0.0004 -118.0293 0.0004 121.1011 0.0001 -179.1879 179.1882 0.0001 1.5129 176.9032 -177.4263 -2.036 -1.5129 -176.9033 177.4263 2.0359 177.6414 -1.9591 2.004 -177.5965 -177.6417 1.9589 -2.0041 177.5964 0.0001 -179.6108 179.611 0.0 -179.946 0.7955 0.4516 -178.8069 179.9458 -0.7954 -0.4517 178.807 -0.4575 179.999 178.7772 -0.7663 0.4575 -179.9989 -178.7774 0.7662 0.0 -179.5451 179.5451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 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236.1806999999999 AuxInfo=1/0/N:18,19,16,17,14,15,6,7,5,3,4,12,13,8,9,10,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s8;s2s9;s10;s11s12;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.710914 0.000000 3.197918 4.831588 0.000000 4.831567 3.197961 2.296887 0.000000 4.451625 4.451659 1.564618 1.564618 0.000000 4.164439 5.132220 1.575130 2.469711 2.410718 0.000000 5.132186 4.164479 2.469711 1.575128 2.410719 1.575368 0.000000 2.468340 3.784818 1.527230 2.375566 2.368925 2.498306 2.917593 0.000000 3.784818 2.468349 2.375574 1.527232 2.368930 2.917604 2.498306 1.441472 0.000000 1.420107 4.293184 2.672824 3.707546 3.676021 3.609507 4.190055 1.389982 2.464803 0.000000 4.293186 1.420105 3.707550 2.672840 3.676030 4.190068 3.609518 2.464797 1.389984 2.874275 0.000000 2.449794 3.780469 3.937698 4.340498 4.657027 4.747914 4.982936 2.449330 2.844615 1.445658 2.502501 0.000000 3.780475 2.449783 4.340491 3.937710 4.657028 4.982938 4.747918 2.844604 2.449334 2.502496 1.445660 1.451694 0.000000 2.850898 4.933372 5.174012 5.769776 5.997537 5.999114 6.360906 3.767004 4.275751 2.511205 3.803276 1.431715 2.484049 0.000000 4.933379 2.850883 5.769770 5.174029 5.997542 6.360912 5.999124 4.275741 3.767009 3.803269 2.511208 2.484045 1.431715 2.838533 0.000000 4.248821 5.120186 6.389002 6.641009 7.056335 7.150162 7.305950 4.909179 5.114758 3.788179 4.296419 2.460127 2.850875 1.398019 2.451987 0.000000 5.120195 4.248807 6.640996 6.389017 7.056336 7.305949 7.150168 5.114748 4.909185 4.296411 3.788183 2.850868 2.460129 2.451983 1.398020 1.429531 0.000000 1.472333 6.534035 3.449085 5.309932 4.953277 3.940521 5.167864 3.132875 4.477042 2.444012 5.135138 3.513593 4.758871 3.863438 5.921906 5.212402 6.108467 0.000000 6.534060 1.472331 5.309889 3.448999 4.953191 5.167837 3.940466 4.477017 3.132829 5.135160 2.444022 4.758934 3.513663 5.921995 3.863551 6.108584 5.212527 7.096239 0.000000 2.988069 5.814534 1.099894 3.349077 2.281620 2.268335 3.465334 2.235072 3.357892 2.963996 4.615984 4.365873 5.038379 5.416515 6.457937 6.728324 7.176225 3.126810 6.378993 0.000000 5.814520 2.988134 3.349074 1.099893 2.281614 3.465332 2.268334 3.357887 2.235076 4.615987 2.964024 5.038399 4.365900 6.457958 5.416552 7.176256 6.728359 6.379035 3.126699 4.356566 0.000000 4.503815 4.503841 2.240085 2.240086 1.102959 3.428865 3.428866 2.668666 2.668669 3.758568 3.758574 4.611124 4.611124 5.873113 5.873116 6.878987 6.878987 5.278568 5.278474 2.687427 2.687422 0.000000 5.325527 5.325567 2.239032 2.239031 1.105603 2.650799 2.650803 3.379149 3.379154 4.685490 4.685501 5.736695 5.736698 7.068191 7.068198 8.151634 8.151636 5.651883 5.651786 2.710897 2.710887 1.807764 0.000000 3.907768 5.391394 2.236581 3.248233 3.386292 1.103830 2.241459 2.710322 3.290611 3.480724 4.365670 4.561474 4.930924 5.680838 6.255336 6.828951 7.077288 3.391971 5.352404 2.754136 4.255547 4.322800 3.741401 0.000000 4.894924 6.125081 2.213528 3.217417 2.835880 1.105218 2.227315 3.465649 3.928403 4.546811 5.243684 5.774712 6.065740 6.987174 7.453758 8.185663 8.390374 4.510175 6.097975 2.530764 4.092165 3.863720 2.643047 1.786418 0.000000 6.125047 4.894966 3.217424 2.213527 2.835888 2.227317 1.105218 3.928397 3.465649 5.243673 4.546821 6.065739 5.774717 7.453753 6.987186 8.390377 8.185670 6.098017 4.510093 4.092179 2.530757 3.863728 2.643060 2.987561 2.373687 0.000000 5.391358 3.907802 3.248227 2.236579 3.386292 2.241458 1.103830 3.290593 2.710314 4.365651 3.480729 4.930915 4.561472 6.255324 5.680845 7.077283 6.828952 5.352389 3.391950 4.255542 2.754141 4.322798 3.741404 2.415751 2.987563 1.786418 0.000000 2.468133 5.898604 5.326085 6.317516 6.326336 6.197289 6.806167 4.096201 4.901375 2.715283 4.671010 2.172099 3.466115 1.093969 3.932261 2.176273 3.452636 3.376662 6.860546 5.353754 7.110433 6.206424 7.346396 5.815877 7.094282 7.890410 6.779784 0.000000 5.898611 2.468120 6.317518 5.326111 6.326351 6.806183 6.197311 4.901369 4.096209 4.671005 2.715288 3.466112 2.172100 3.932260 1.093968 3.452638 2.176272 6.860466 3.376783 7.110422 5.353803 6.206434 7.346415 6.779805 7.890424 7.094305 5.815895 5.025802 0.000000 4.890212 6.187023 7.326675 7.710899 8.061163 8.102799 8.343745 5.885474 6.185853 4.673934 5.392185 3.453131 3.946610 2.165383 3.439322 1.095791 2.190114 5.775325 7.155831 7.572847 8.264808 7.855679 9.151083 7.723073 9.113882 9.435767 8.106936 2.513452 4.354231 0.000000 6.187033 4.890194 7.710887 7.326691 8.061165 8.343746 8.102806 6.185842 5.885478 5.392177 4.673936 3.946604 3.453132 3.439319 2.165382 2.190114 1.095791 7.155707 5.775460 8.264778 7.572884 7.855679 9.151086 8.106942 9.435767 9.113891 7.723076 4.354231 2.513447 2.515399 0.000000 2.144337 6.513276 2.782885 4.791363 4.343595 3.063801 4.452057 2.928736 4.257305 2.759199 5.162370 4.042988 5.095155 4.684125 6.382883 6.036384 6.775395 1.106703 6.944387 2.414374 5.889276 4.834850 4.890797 2.554661 3.488620 5.281270 4.746179 4.347505 7.224107 6.702345 7.847381 0.000000 2.133080 6.481271 4.063188 5.619109 5.551072 4.260706 5.337241 3.524545 4.677263 2.748261 5.138560 3.482989 4.653237 3.700726 5.684435 4.919660 5.794746 1.107748 6.911631 3.971384 6.659273 5.962797 6.287839 3.487805 4.925032 6.310663 5.292370 3.288743 6.616584 5.442842 6.791359 1.805872 0.000000 2.062491 7.553873 4.272145 6.284096 5.755118 4.835872 6.160567 4.096565 5.487323 3.337991 6.141640 4.330508 5.672449 4.421553 6.767362 5.747156 6.800605 1.101177 8.174937 3.717023 7.355283 5.994138 6.385020 4.322347 5.253321 7.038900 6.404712 3.697280 7.755126 6.150198 7.815629 1.803746 1.807945 0.000000 6.481289 2.133077 5.618979 4.063002 5.550907 5.337077 4.260487 4.677187 3.524441 5.138571 2.748264 4.653336 3.483112 5.684591 3.700952 5.794967 4.919913 6.911566 1.107748 6.659155 3.971189 5.962661 6.287645 5.292248 6.310478 4.924775 3.487583 6.616719 3.288992 6.791595 5.443124 6.833794 6.558840 7.994756 0.000000 6.513338 2.144339 4.791333 2.782756 4.343458 4.452089 3.063793 4.257308 2.928701 5.162432 2.759230 5.095256 4.043084 6.383010 4.684250 6.775544 6.036529 6.944480 1.106702 5.889246 2.414144 4.834677 4.890641 4.746295 5.281273 3.488554 2.554769 7.224228 4.347621 7.847538 6.702495 6.623279 6.834007 8.031049 1.805872 0.000000 7.553889 2.062488 6.284092 4.272129 5.755092 6.160588 4.835886 5.487315 4.096549 6.141653 3.337995 5.672480 4.330539 6.767407 4.421605 6.800664 5.747217 8.174932 1.101177 7.355276 3.716999 5.994095 6.384993 6.404759 7.038914 5.253322 4.322386 7.755167 3.697337 7.815692 6.150264 8.030972 7.994797 9.246725 1.807945 1.803744 0.000000 0.5256941 0.3695398 0.2370335 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10431 LenP2D= 34352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.13D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.649720491394 -807.738472454365 -0.088751962971 -807.915379340334 -0.176906885969 -807.922421786815 -0.007042446481 -807.935661420775 -0.013239633961 -807.936503786142 -0.000842365366 -807.936532353663 -0.000028567521 -807.936547110608 -0.000014756944 -807.936469225344 0.000077885264 -807.936469542483 -0.000000317139 -807.936469711251 -0.000000168768 -807.936469904278 -0.000000193027 -807.936469922742 -0.000000018464 -807.936469923330 -0.000000000588 -807.936469923418 -0.000000000088 -807.936469923407 0.000000000012 -807.936469923425 -0.000000000018 -807.936469923 17 8.053401972340e+02 -4.814843833951e+03 1.735238442912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47522082e-01 -5.22858749e-04 1.25853404e+00 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 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 1 1 -0.008721172 0.034206340 -0.024103020 -0.008669946 -0.034205094 -0.024083929 -0.002802573 0.007847351 -0.009632719 -0.002789997 -0.007766032 -0.009685984 0.011411158 -0.000075901 -0.011173248 0.003961270 0.002206959 0.008250984 0.003990996 -0.002212630 0.008137510 0.002760902 0.016231152 0.000786152 0.002802837 -0.016276754 0.000817545 0.023498751 -0.021467023 0.003734125 0.023419980 0.021514899 0.003686237 -0.009548068 0.002414871 -0.000529508 -0.009523977 -0.002410058 -0.000562365 -0.023530826 0.007940954 0.002056511 -0.023408448 -0.008049697 0.002055578 -0.000112955 0.022432876 0.000399367 -0.000190453 -0.022336596 0.000404461 0.001160582 0.008170357 0.011505080 0.001171830 -0.008125617 0.011533340 0.000462389 0.006658792 0.000956122 0.000463112 -0.006664067 0.000962837 -0.001254966 -0.000002705 -0.003111668 0.007054272 -0.000001951 -0.000546373 -0.002104549 0.004346143 0.003744622 0.004542532 0.004623079 0.000427033 0.004552664 -0.004626260 0.000440045 -0.002135258 -0.004346147 0.003789472 0.005071872 0.004729944 -0.001673865 0.005071181 -0.004650540 -0.001673022 -0.005343221 0.003724973 0.000307820 -0.005411903 -0.003759802 0.000309874 0.007940409 -0.001899157 0.006796373 -0.005260711 -0.002916645 0.007541587 -0.000597038 0.005057299 -0.003093321 -0.005250176 0.002915707 0.007533053 0.007938491 0.001908704 0.006805206 -0.000618993 -0.005137724 -0.003111912 0.034206340 0.009874200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.956827664037 -807.956895512311 -0.000067848274 -807.957013829425 -0.000118317114 -807.957012869896 0.000000959529 -807.957014521328 -0.000001651432 -807.957014591482 -0.000000070154 -807.957014643420 -0.000000051938 -807.957014644574 -0.000000001154 -807.957014644607 -0.000000000034 -807.957014644621 -0.000000000014 -807.957014644599 0.000000000022 -807.957014645 11 8.038727613963e+02 -4.757891239536e+03 1.707735193390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.773557 -18.773554 -9.949607 -9.949591 -9.942612 -9.942609 -9.912476 -9.912473 -9.909737 -9.909521 -9.904698 -9.904468 -9.900475 -9.900417 -9.897599 -9.896767 -9.896503 -9.893790 -9.893771 -0.947716 -0.946808 -0.812456 -0.776362 -0.726260 -0.695554 -0.667589 -0.663841 -0.642963 -0.637925 -0.634277 -0.595278 -0.562394 -0.547257 -0.516519 -0.503898 -0.502374 -0.475307 -0.454138 -0.452536 -0.433040 -0.429772 -0.407979 -0.398979 -0.398414 -0.391165 -0.390791 -0.384388 -0.370401 -0.369871 -0.362470 -0.360012 -0.340015 -0.315129 -0.312131 -0.309348 -0.307141 -0.303123 -0.300517 -0.297666 -0.292173 -0.279086 -0.275334 -0.256975 -0.239936 -0.220308 -0.218324 -0.206143 -0.172007 -0.056963 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-0.26315 -0.43003 0.34605 -0.35575 -0.43918 0.47213 0.33386 0.27997 0.43824 0.08792 0.36697 -0.07098 -0.32665 -0.08895 0.04474 0.01562 0.26670 -0.17632 -0.03725 0.00355 -0.09429 0.08870 -0.02590 0.01344 0.00124 0.03547 -0.01351 0.01769 -0.00641 0.02684 -0.00081 -0.00472 -0.00541 -0.00539 -0.03177 0.03511 -0.02900 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 36 H 1S 2S 37 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 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|36 H 1S|2S|37 H 1S|2S 1.13232 0.85943 0.94037 0.90926 1.30952 0.99307 1.12680 0.42880 0.22032 0.35314 1.13232 0.85943 0.94037 0.90926 1.30952 0.99303 1.12684 0.42883 0.22026 0.35316 1.17434 0.81402 0.71973 0.64622 0.84889 0.91711 0.84692 0.07272 0.25291 0.05533 1.17434 0.81402 0.71973 0.64622 0.84888 0.91712 0.84692 0.07271 0.25292 0.05533 1.17436 0.81411 0.72556 0.65850 0.91508 0.82264 0.89857 0.25225 0.07487 0.18349 1.17435 0.81420 0.72370 0.63446 0.90897 0.85311 0.87456 0.22675 0.11076 0.14087 1.17435 0.81420 0.72370 0.63446 0.90896 0.85312 0.87456 0.22673 0.11078 0.14087 1.17433 0.81373 0.74637 0.41671 0.90945 0.90676 0.79004 -0.08232 -0.24755 0.23601 1.17433 0.81373 0.74637 0.41670 0.90946 0.90675 0.79004 -0.08237 -0.24750 0.23601 1.17437 0.81371 0.75499 0.42771 0.95406 0.75506 0.83999 0.32262 0.00634 0.21885 1.17437 0.81371 0.75499 0.42772 0.95406 0.75505 0.83999 0.32269 0.00624 0.21886 1.17433 0.81376 0.75063 0.48058 0.91873 0.90744 0.78691 -0.05250 -0.32213 0.22376 1.17433 0.81376 0.75063 0.48058 0.91873 0.90743 0.78691 -0.05249 -0.32214 0.22376 1.17436 0.81399 0.75143 0.55448 0.91013 0.95407 0.75253 0.04986 0.21519 0.24712 1.17436 0.81399 0.75143 0.55448 0.91012 0.95408 0.75253 0.04987 0.21518 0.24712 1.17441 0.81413 0.75302 0.53688 0.93633 0.91396 0.75581 0.11669 -0.00979 0.25195 1.17441 0.81413 0.75302 0.53688 0.93633 0.91396 0.75581 0.11677 -0.00987 0.25195 1.17438 0.81430 0.74699 0.68916 0.92123 0.90262 0.80154 0.17152 0.18140 0.12049 1.17438 0.81430 0.74699 0.68916 0.92126 0.90256 0.80157 0.17153 0.18136 0.12050 0.51734 0.21487 0.51734 0.21488 0.51368 0.22924 0.51488 0.26363 0.51596 0.26464 0.51593 0.24861 0.51593 0.24861 0.51596 0.26463 0.51345 0.20924 0.51345 0.20924 0.51660 0.25783 0.51660 0.25783 0.51554 0.25877 0.51246 0.26642 0.51378 0.25227 0.51246 0.26642 0.51554 0.25876 0.51378 0.25227 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 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 H H -0.273031 -0.273033 -0.348193 -0.348186 -0.519425 -0.461724 -0.461727 0.336481 0.336483 -0.267704 -0.267681 0.318490 0.318478 -0.423173 -0.423176 -0.243386 -0.243383 -0.523630 -0.523628 0.267786 0.267780 0.257073 0.221490 0.219402 0.235468 0.235468 0.219405 0.277310 0.277311 0.225575 0.225575 0.225693 0.221117 0.233942 0.221116 0.225696 0.233943 0.00000 1.07033531e+00 -3.06456511e-04 1.11633529e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7205 -0.0008 2.8374 3.9309 -101.5751 -102.4613 -113.9194 -0.0010 -0.8193 0.0006 4.4101 3.5239 -7.9341 -0.0010 -0.8193 0.0006 -13.2995 -0.0047 -22.7101 8.3661 0.0086 -10.4576 11.7971 -0.0008 27.9730 0.0089 -3315.7523 -2106.4002 -414.3181 0.1203 -47.8300 0.1815 0.0067 -46.0469 0.0037 -951.9880 -722.0125 -458.9902 0.0025 -15.0467 0.0662 0 -807.9570146 3.956E-9 5.063E-5 3.2788372,2.6199637,-5.8988009,-0.0007368,-0.6091383,0.00044 C01 [X(C17H18O2)] 1.0703353 -0.0003065 1.1163353 @ -0.000032128 0.000077067 -0.000055640 -0.000032348 -0.000077102 -0.000055993 0.000003502 -0.000006092 0.000019345 0.000003390 0.000005506 0.000019543 -0.000020702 0.000000344 0.000026126 -0.000013208 -0.000010304 -0.000009111 -0.000013207 0.000010529 -0.000008616 0.000053636 -0.000033603 0.000038439 0.000053397 0.000033919 0.000038069 -0.000154255 -0.000205346 -0.000003415 -0.000153643 0.000205268 -0.000002990 0.000095210 0.000106080 -0.000031436 0.000095041 -0.000106083 -0.000031423 0.000057925 -0.000000374 -0.000000385 0.000057438 0.000000648 -0.000000345 -0.000012581 -0.000053323 -0.000007027 -0.000012295 0.000053098 -0.000007016 0.000076378 0.000004192 0.000125547 0.000076319 -0.000004319 0.000125710 0.000019382 -0.000034672 -0.000019772 0.000019460 0.000034711 -0.000019878 0.000007979 -0.000000072 0.000004267 -0.000015445 -0.000000031 -0.000011074 0.000007254 -0.000009591 -0.000006788 -0.000017117 -0.000006584 0.000001872 -0.000017077 0.000006594 0.000001828 0.000007339 0.000009623 -0.000007036 -0.000026817 -0.000012747 0.000000537 -0.000026739 0.000012524 0.000000553 0.000011262 -0.000008503 -0.000001448 0.000011381 0.000008583 -0.000001438 -0.000051136 0.000035999 -0.000024879 0.000001683 0.000009016 -0.000039939 -0.000004928 -0.000013225 0.000004247 0.000001712 -0.000008988 -0.000039881 -0.000051176 -0.000036121 -0.000024926 -0.000004885 0.000013381 0.000004372 236.1806999999999 AuxInfo=1/0/N:18,19,16,17,14,15,6,7,5,3,4,12,13,8,9,10,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s8;s2s9;s10;s11s12;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000144713 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,6,7,5,3,4,12,13,8,9,10,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s8;s2s9;s10;s11s12;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23805.inp" -scrdir="/scratch/" chk=000144713-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144713 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 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 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 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 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 (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| 0.000204 0.000050 0.013104 0.003236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.687610e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.3262264131 226 528 226 68 68 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 37 37 37 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,16,17,14,15,6,7,5,3,4,12,13,8,9,10,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s8;s2s9;s10;s11s12;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.710915 0.000000 3.197918 4.831589 0.000000 4.831567 3.197962 2.296887 0.000000 4.451625 4.451659 1.564619 1.564618 0.000000 4.164439 5.132221 1.575130 2.469712 2.410718 0.000000 5.132186 4.164479 2.469711 1.575128 2.410719 1.575368 0.000000 2.468340 3.784819 1.527230 2.375567 2.368926 2.498307 2.917594 0.000000 3.784818 2.468350 2.375573 1.527232 2.368930 2.917604 2.498306 1.441472 0.000000 1.420107 4.293184 2.672824 3.707546 3.676021 3.609507 4.190056 1.389982 2.464803 0.000000 4.293186 1.420106 3.707550 2.672840 3.676030 4.190068 3.609517 2.464797 1.389984 2.874274 0.000000 2.449795 3.780470 3.937699 4.340499 4.657027 4.747915 4.982936 2.449330 2.844616 1.445658 2.502502 0.000000 3.780475 2.449783 4.340491 3.937710 4.657028 4.982939 4.747918 2.844604 2.449334 2.502496 1.445660 1.451695 0.000000 2.850899 4.933372 5.174011 5.769776 5.997537 5.999113 6.360905 3.767003 4.275751 2.511205 3.803276 1.431714 2.484049 0.000000 4.933379 2.850883 5.769770 5.174030 5.997542 6.360912 5.999125 4.275741 3.767010 3.803269 2.511209 2.484045 1.431715 2.838532 0.000000 4.248822 5.120187 6.389002 6.641009 7.056335 7.150163 7.305950 4.909179 5.114759 3.788179 4.296420 2.460127 2.850876 1.398019 2.451986 0.000000 5.120196 4.248808 6.640996 6.389017 7.056336 7.305950 7.150168 5.114748 4.909186 4.296411 3.788184 2.850869 2.460129 2.451983 1.398020 1.429531 0.000000 1.472333 6.534035 3.449085 5.309932 4.953277 3.940520 5.167863 3.132875 4.477041 2.444012 5.135138 3.513593 4.758871 3.863438 5.921905 5.212402 6.108467 0.000000 6.534060 1.472331 5.309888 3.448999 4.953191 5.167837 3.940466 4.477017 3.132829 5.135160 2.444022 4.758934 3.513663 5.921994 3.863551 6.108584 5.212528 7.096238 0.000000 2.988068 5.814535 1.099894 3.349077 2.281621 2.268335 3.465335 2.235072 3.357892 2.963996 4.615984 4.365873 5.038379 5.416514 6.457937 6.728324 7.176225 3.126810 6.378993 0.000000 5.814520 2.988135 3.349074 1.099893 2.281614 3.465332 2.268334 3.357888 2.235076 4.615987 2.964024 5.038400 4.365900 6.457958 5.416552 7.176256 6.728360 6.379035 3.126699 4.356566 0.000000 4.503814 4.503841 2.240085 2.240085 1.102958 3.428865 3.428865 2.668666 2.668668 3.758568 3.758574 4.611125 4.611124 5.873113 5.873116 6.878987 6.878988 5.278568 5.278474 2.687427 2.687422 0.000000 5.325527 5.325567 2.239032 2.239031 1.105603 2.650799 2.650802 3.379149 3.379153 4.685490 4.685501 5.736696 5.736698 7.068190 7.068198 8.151634 8.151637 5.651883 5.651786 2.710898 2.710887 1.807764 0.000000 3.907769 5.391394 2.236581 3.248233 3.386293 1.103830 2.241459 2.710322 3.290610 3.480724 4.365669 4.561474 4.930924 5.680838 6.255336 6.828951 7.077288 3.391971 5.352403 2.754137 4.255547 4.322800 3.741401 0.000000 4.894923 6.125081 2.213528 3.217417 2.835880 1.105217 2.227315 3.465650 3.928403 4.546811 5.243683 5.774712 6.065740 6.987173 7.453758 8.185663 8.390375 4.510174 6.097975 2.530765 4.092165 3.863720 2.643047 1.786418 0.000000 6.125047 4.894967 3.217424 2.213527 2.835888 2.227317 1.105218 3.928398 3.465649 5.243674 4.546821 6.065740 5.774717 7.453753 6.987186 8.390377 8.185671 6.098017 4.510093 4.092179 2.530757 3.863728 2.643060 2.987561 2.373687 0.000000 5.391358 3.907802 3.248227 2.236579 3.386292 2.241459 1.103830 3.290593 2.710313 4.365650 3.480728 4.930915 4.561472 6.255323 5.680845 7.077283 6.828952 5.352388 3.391949 4.255542 2.754141 4.322798 3.741404 2.415751 2.987563 1.786418 0.000000 2.468133 5.898605 5.326084 6.317516 6.326336 6.197289 6.806167 4.096201 4.901375 2.715282 4.671009 2.172098 3.466115 1.093969 3.932260 2.176274 3.452637 3.376662 6.860546 5.353754 7.110433 6.206424 7.346396 5.815876 7.094281 7.890410 6.779783 0.000000 5.898611 2.468119 6.317518 5.326111 6.326350 6.806183 6.197311 4.901368 4.096209 4.671005 2.715288 3.466113 2.172100 3.932260 1.093969 3.452638 2.176273 6.860466 3.376783 7.110422 5.353802 6.206434 7.346414 6.779805 7.890424 7.094305 5.815894 5.025802 0.000000 4.890212 6.187023 7.326675 7.710899 8.061163 8.102798 8.343745 5.885473 6.185853 4.673933 5.392185 3.453130 3.946610 2.165383 3.439321 1.095790 2.190114 5.775325 7.155830 7.572846 8.264807 7.855679 9.151082 7.723072 9.113881 9.435767 8.106935 2.513452 4.354231 0.000000 6.187033 4.890195 7.710888 7.326692 8.061166 8.343746 8.102807 6.185842 5.885479 5.392177 4.673937 3.946604 3.453132 3.439319 2.165382 2.190114 1.095791 7.155708 5.775460 8.264778 7.572885 7.855680 9.151087 8.106942 9.435767 9.113892 7.723076 4.354231 2.513448 2.515399 0.000000 2.144337 6.513276 2.782884 4.791363 4.343595 3.063800 4.452057 2.928736 4.257305 2.759200 5.162370 4.042989 5.095155 4.684125 6.382883 6.036384 6.775396 1.106703 6.944387 2.414374 5.889276 4.834849 4.890797 2.554661 3.488619 5.281270 4.746179 4.347505 7.224107 6.702345 7.847382 0.000000 2.133081 6.481272 4.063187 5.619109 5.551072 4.260705 5.337240 3.524544 4.677263 2.748261 5.138559 3.482988 4.653237 3.700726 5.684435 4.919660 5.794746 1.107749 6.911630 3.971384 6.659273 5.962797 6.287839 3.487804 4.925031 6.310663 5.292370 3.288743 6.616583 5.442841 6.791359 1.805872 0.000000 2.062491 7.553873 4.272144 6.284096 5.755118 4.835872 6.160567 4.096564 5.487323 3.337991 6.141640 4.330508 5.672449 4.421553 6.767362 5.747156 6.800605 1.101177 8.174937 3.717022 7.355282 5.994138 6.385020 4.322347 5.253320 7.038900 6.404712 3.697280 7.755126 6.150198 7.815629 1.803745 1.807946 0.000000 6.481290 2.133077 5.618979 4.063002 5.550908 5.337077 4.260487 4.677187 3.524441 5.138570 2.748263 4.653336 3.483112 5.684590 3.700952 5.794967 4.919913 6.911566 1.107747 6.659155 3.971189 5.962661 6.287645 5.292247 6.310478 4.924775 3.487583 6.616719 3.288991 6.791594 5.443124 6.833794 6.558839 7.994755 0.000000 6.513338 2.144339 4.791333 2.782756 4.343458 4.452089 3.063793 4.257309 2.928701 5.162432 2.759230 5.095256 4.043084 6.383010 4.684250 6.775544 6.036529 6.944480 1.106702 5.889247 2.414144 4.834677 4.890641 4.746294 5.281273 3.488554 2.554768 7.224228 4.347621 7.847538 6.702496 6.623279 6.834007 8.031049 1.805872 0.000000 7.553889 2.062487 6.284091 4.272128 5.755092 6.160589 4.835886 5.487315 4.096548 6.141653 3.337995 5.672480 4.330539 6.767406 4.421605 6.800664 5.747217 8.174932 1.101178 7.355276 3.716998 5.994095 6.384993 6.404758 7.038914 5.253322 4.322385 7.755167 3.697337 7.815692 6.150265 8.030972 7.994797 9.246724 1.807945 1.803744 0.000000 C17H18O2 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,16,17,14,15,6,7,5,3,4,12,13,8,9,10,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s8;s2s9;s10;s11s12;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5256941 0.3695397 0.2370335 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= 11325 NPrTT= 57744 LenC2= 10431 LenP2D= 34352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.13D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.700156640830 -807.776034384544 -0.075877743714 -807.934931102819 -0.158896718275 -807.945059974209 -0.010128871389 -807.955868125492 -0.010808151283 -807.956801108864 -0.000932983372 -807.956828424744 -0.000027315881 -807.956840514563 -0.000012089818 -807.957000166982 -0.000159652419 -807.957000272164 -0.000000105183 -807.957000563170 -0.000000291005 -807.957000787539 -0.000000224370 -807.957000806049 -0.000000018510 -807.957000806666 -0.000000000617 -807.957000806719 -0.000000000053 -807.957000806767 -0.000000000048 -807.957000807 16 8.038728339531e+02 -4.757891186871e+03 1.707735125698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859018. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.93D+02 1.52D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.71D+02 2.94D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 6.35D-01 8.70D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.12D-04 1.51D-03. 74 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.60D-08 2.23D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.44D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.56D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 526 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.480 0.000 206.447 3.784 0.000 110.286 489.011 0.001 408.308 15.223 0.002 183.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3332.400S 2017-07-22T01:36:02.000+02:00 -18.77356 -18.77355 -9.94961 -9.94959 -9.94261 -9.94261 -9.91248 -9.91247 -9.90974 -9.90952 -9.90470 -9.90447 -9.90047 -9.90042 -9.89760 -9.89677 -9.89650 -9.89379 -9.89377 -0.94772 -0.94681 -0.81245 -0.77636 -0.72626 -0.69555 -0.66759 -0.66384 -0.64296 -0.63792 -0.63428 -0.59528 -0.56239 -0.54726 -0.51652 -0.50390 -0.50237 -0.47531 -0.45414 -0.45254 -0.43304 -0.42977 -0.40798 -0.39898 -0.39841 -0.39116 -0.39079 -0.38439 -0.37040 -0.36987 -0.36247 -0.36001 -0.34002 -0.31513 -0.31213 -0.30935 -0.30714 -0.30312 -0.30052 -0.29767 -0.29217 -0.27909 -0.27533 -0.25698 -0.23994 -0.22031 -0.21832 -0.20615 -0.17201 -0.05696 -0.03420 0.00390 0.03857 0.05042 0.05851 0.07480 0.08166 0.08752 0.10736 0.11411 0.11800 0.11931 0.12290 0.12370 0.13424 0.14658 0.14852 0.15070 0.15473 0.15623 0.16072 0.16273 0.17238 0.17496 0.18366 0.18911 0.19683 0.20126 0.21068 0.21745 0.21772 0.22016 0.23056 0.23186 0.23677 0.24560 0.25431 0.26506 0.27702 0.27893 0.28292 0.28931 0.29246 0.29454 0.30114 0.30121 0.31496 0.31830 0.32498 0.33071 0.34031 0.35220 0.35418 0.36436 0.36995 0.37374 0.38437 0.38459 0.39358 0.39506 0.39697 0.41124 0.41865 0.42326 0.42826 0.43571 0.44290 0.45165 0.45325 0.46401 0.48211 0.49654 0.50164 0.50651 0.52115 0.52162 0.52426 0.53313 0.56253 0.56276 0.57227 0.59503 0.59960 0.60120 0.63116 0.64125 0.66071 0.67972 0.68824 0.70886 0.71403 0.75300 0.76408 0.85445 0.85469 0.85734 0.88698 0.89630 0.90643 0.91883 0.92094 0.93025 0.94418 0.94780 0.96120 0.97594 0.97741 1.00886 1.01277 1.02431 1.02941 1.04397 1.06131 1.09254 1.10206 1.10837 1.10871 1.14734 1.15266 1.15660 1.16695 1.17373 1.18903 1.19169 1.21270 1.23425 1.24281 1.25310 1.25952 1.28675 1.29412 1.33249 1.36428 1.40165 1.45650 1.49622 1.72863 1.77526 22.30628 22.48089 22.51933 22.52759 22.55305 22.58740 22.61205 22.61295 22.63335 22.64000 22.67694 22.67994 22.70895 22.72431 22.78963 22.79858 22.86654 41.55846 41.57707 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 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 H H -0.273048 -0.273049 -0.348209 -0.348204 -0.519441 -0.461718 -0.461720 0.336506 0.336507 -0.267636 -0.267614 0.318467 0.318455 -0.423175 -0.423177 -0.243401 -0.243398 -0.523639 -0.523637 0.267785 0.267780 0.257073 0.221492 0.219394 0.235468 0.235467 0.219398 0.277305 0.277306 0.225576 0.225576 0.225693 0.221117 0.233945 0.221116 0.225696 0.233946 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 -0.273048 -0.273049 -0.080425 -0.080424 -0.040877 -0.006856 -0.006855 0.336506 0.336507 -0.267636 -0.267614 0.318467 0.318455 -0.145871 -0.145871 -0.017824 -0.017822 0.157116 0.157120 0.00000 -1.09700681e+00 2.15491823e-05 1.09012108e+00 2.60479804e+02 3.15837416e-04 2.06447256e+02 3.78385076e+00 3.76001919e-04 1.10285957e+02 -9.8442 -0.0008 -0.0007 -0.0004 3.5030 3.6066 49.2766 60.6117 62.5507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.2066 60.5966 62.5477 93.5355 109.2679 128.7038 146.7005 148.5509 192.1099 192.7478 231.5425 250.6708 260.6822 263.1823 292.2721 353.3253 409.1052 447.6700 459.6676 476.3634 494.0396 527.4382 549.4559 597.2559 632.0993 636.2307 677.1791 689.0936 749.2052 778.6671 785.9114 808.0666 816.6412 827.8810 864.6852 874.1246 895.2400 900.6260 911.8925 919.2079 933.3578 951.4928 960.6389 977.7095 990.5296 997.9253 1026.2656 1035.2008 1045.1206 1073.5453 1089.0827 1108.7288 1110.1285 1112.9927 1120.7259 1145.7661 1152.4866 1158.0387 1165.7468 1167.8857 1171.1362 1210.5233 1250.6147 1261.6206 1262.2997 1268.0182 1272.5146 1295.8614 1301.1149 1331.4615 1366.4291 1411.5471 1433.8492 1434.5821 1438.8525 1447.2493 1459.8100 1459.9816 1464.9729 1467.6943 1472.0209 1472.7239 1488.2678 1508.7240 1590.0993 1612.3374 1634.7640 2958.2595 2959.0340 2998.9883 3010.4262 3014.8480 3045.9154 3046.1820 3057.9566 3080.1900 3086.3935 3090.0856 3094.9880 3110.6457 3110.7858 3125.9653 3144.0698 3161.4924 3169.1784 2.5538 3.0182 3.7648 2.4604 2.6031 2.3216 1.2423 1.5005 2.7192 4.2060 4.7933 5.0943 2.3494 4.1888 4.7505 4.4208 4.4468 5.5637 3.2149 4.6097 2.8049 3.9591 4.3999 5.2579 6.1131 5.8217 6.2673 3.8076 5.0293 3.2785 1.6055 1.4857 4.3945 3.2640 2.4945 2.6265 4.6782 1.8074 3.1179 4.4977 5.2206 2.6957 2.2268 1.3652 2.3409 1.3133 2.0987 1.8422 1.9818 2.3709 4.0292 1.2415 1.2778 1.1507 1.3170 1.5215 1.4575 1.6151 1.0958 1.5976 1.3665 1.2267 1.4720 3.4729 1.5383 1.4865 1.8550 1.4813 1.6757 2.9351 4.4971 3.6586 1.4929 2.7247 1.6214 1.9110 1.0607 1.0580 1.0857 1.0937 1.0571 1.0558 1.1236 4.2573 8.8492 6.7784 9.5755 1.0315 1.0316 1.0591 1.0604 1.0620 1.1033 1.1033 1.1041 1.1049 1.0881 1.1032 1.0952 1.1006 1.1006 1.0855 1.0901 1.0942 1.0990 0.0036 0.0065 0.0087 0.0127 0.0183 0.0227 0.0158 0.0195 0.0591 0.0921 0.1514 0.1886 0.0941 0.1709 0.2391 0.3252 0.4385 0.6569 0.4002 0.6163 0.4034 0.6489 0.7826 1.1051 1.4391 1.3884 1.6933 1.0653 1.6632 1.1712 0.5843 0.5716 1.7267 1.3180 1.0989 1.1824 2.2091 0.8637 1.5275 2.2391 2.6796 1.4379 1.2107 0.7689 1.3532 0.7706 1.3023 1.1632 1.2754 1.6099 2.8157 0.8992 0.9278 0.8398 0.9746 1.1769 1.1406 1.2762 0.8774 1.2839 1.1042 1.0591 1.3564 3.2569 1.4441 1.4082 1.7698 1.4656 1.6714 3.0657 4.9472 4.2949 1.8084 3.3039 1.9778 2.3584 1.3318 1.3288 1.3729 1.3881 1.3496 1.3492 1.4663 5.7095 13.1827 10.3823 15.0772 5.3183 5.3218 5.6125 5.6623 5.6874 6.0308 6.0320 6.0828 6.1762 6.1069 6.2065 6.1808 6.2745 6.2750 6.2498 6.3491 6.4438 6.5032 2.1714 4.2508 5.1635 1.4527 1.6446 0.2453 0.8581 0.1371 0.9419 0.3549 12.2169 4.0171 0.1263 1.0041 3.7840 3.1052 5.0305 0.4329 0.7928 5.4481 0.8559 1.8624 1.3348 7.8921 0.0034 5.3758 1.0878 16.5526 3.5258 11.8902 72.4333 4.1973 0.7938 5.1244 4.6103 2.4711 7.8026 1.2272 20.5533 0.8203 14.6693 4.9770 7.0126 2.9469 51.2542 0.0486 8.7273 0.2808 43.4258 63.8285 19.3935 3.6540 1.1936 19.6508 1.9551 0.0108 9.9460 12.8263 0.9072 30.4522 0.9622 0.3114 1.1275 0.4211 11.9359 9.0216 12.8051 3.1969 52.9450 159.0376 4.4415 1.1761 1.3336 3.7926 8.8944 15.2230 0.2876 19.8609 0.1934 11.6414 1.3946 21.2936 8.7840 1.0665 1.4008 21.7594 11.3460 52.0486 82.9427 31.8259 46.6088 82.0607 0.1073 79.8308 2.9316 42.6724 48.7854 70.8537 9.9140 52.5597 5.5023 6.7992 16.3509 9.9267 28.6380 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 1 1 0.07 0.00 0.07 -0.07 0.00 -0.07 0.00 -0.02 -0.01 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