Gaussian 09 GINC-KIMIK2024 CBGUSER 000276331 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,5,6,7,13,11,9,8,4,12,10,3,2,1/E:(1,2)(3,4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35OOCC3CCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s1s4;s4;s2s8s11;s8s10;s9;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s14;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8034.inp" -scrdir="/scratch/" chk=000276331.chk nprocshared=4 mem=7GB #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 000276331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 13 14 14 14 15 15 15 10 34 12 35 4 5 6 7 10 11 16 17 18 19 20 21 22 23 24 9 12 13 14 15 25 13 12 26 27 28 29 30 31 32 33 1.3856 0.9865 1.3819 0.9996 1.5311 1.5413 1.5408 1.5408 1.4197 1.3926 1.0955 1.095 1.095 1.094 1.0935 1.0991 1.0935 1.094 1.0991 1.5134 1.4041 1.4008 1.5323 1.5323 1.13 1.3978 1.407 1.091 1.0868 1.0958 1.0951 1.0967 1.0967 1.0951 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 4 4 4 5 5 6 3 3 10 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 9 9 12 8 8 8 14 14 15 1 1 4 4 4 12 2 2 8 8 8 10 9 9 9 28 28 29 9 9 9 31 31 32 1 2 3 3 3 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 34 35 5 6 7 6 7 7 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 13 13 14 15 25 15 25 25 4 13 13 12 26 26 8 11 11 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 111.3583 110.7846 112.1135 108.5658 108.5664 108.5725 108.572 110.4551 121.2012 122.4402 116.3586 110.728 111.7958 111.7965 107.0454 107.0452 108.19 111.4438 111.3818 111.0679 107.9244 107.4807 107.3456 111.3821 111.4433 111.0688 107.9251 107.345 107.4798 120.7984 122.1045 117.0971 110.8315 110.8407 108.0617 111.6283 107.6536 107.6515 116.8017 119.9634 123.2349 120.5489 121.9095 117.5416 122.9597 114.2375 122.8027 119.9577 119.6485 120.3938 111.7652 111.3613 111.2523 107.3706 107.0259 107.8394 111.2516 111.3599 111.7678 107.8392 107.0277 107.3684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 11 11 3 3 10 10 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 8 15 15 15 25 25 25 8 8 8 14 14 14 25 25 25 1 1 4 4 4 4 26 26 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 12 12 12 12 4 13 8 11 10 11 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 13 1 13 12 26 12 26 14 15 25 14 15 25 2 11 2 11 10 27 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 27 8 27 2 8 2 8 -179.9484 0.0571 -0.0132 179.9855 179.9994 -0.0018 60.056 -119.9452 -60.0575 119.9414 179.9987 60.7322 -60.7345 -60.0618 -179.3284 59.2049 60.0588 -59.2077 179.3256 58.7494 179.3383 -61.0622 -63.3764 57.2125 176.812 177.6811 -61.73 57.8694 -179.338 -58.7483 61.0626 -57.2122 63.3776 -176.8116 61.7307 -177.6795 -57.8687 0.0027 179.997 -179.9963 -0.0019 -179.9974 0.0032 0.0015 -179.9979 -117.6729 117.7986 0.0615 62.3219 -62.2066 -179.9437 -0.0037 179.9977 -179.9987 0.0027 -179.9979 -0.0002 -0.0029 179.9947 -65.0588 174.8524 54.5167 59.0212 -61.0676 178.5967 176.9581 56.8693 -63.4664 -54.4871 -174.8212 65.0919 -178.5619 61.104 -58.9828 63.5 -56.8341 -176.921 179.9969 -0.0008 0.0027 -179.995 179.9993 -0.0021 -0.0013 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7910 LenP2D= 26203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.59D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00233 0.00255 0.00328 0.00338 0.00582 0.00928 0.01449 0.01460 0.01883 0.01931 0.01967 0.02006 0.02046 0.02096 0.02098 0.02107 0.03096 0.03722 0.04946 0.05137 0.05229 0.05252 0.05443 0.05451 0.05485 0.05493 0.05551 0.05555 0.05570 0.05620 0.05626 0.05674 0.06427 0.13286 0.15088 0.15932 0.15933 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16078 0.16117 0.16217 0.17008 0.17613 0.18407 0.22109 0.23861 0.23938 0.24839 0.25007 0.26305 0.26965 0.28478 0.28491 0.28957 0.29208 0.29572 0.30547 0.30964 0.33493 0.33645 0.34017 0.34055 0.34067 0.34149 0.34171 0.34208 0.34229 0.34247 0.34250 0.34307 0.34353 0.34395 0.34429 0.34615 0.35121 0.37464 0.40584 0.42066 0.43215 0.45308 0.45783 0.46615 0.47667 0.48488 0.49230 0.50313 RFO step: Lambda=-5.10283215D-08. 1 2 0.00062722 0.00000023 0.00000018 0.00000001 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 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 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 2.68343 1.86943 2.67495 1.86990 2.92319 2.93177 2.94741 2.94747 2.70082 2.66812 2.08880 2.08964 2.08965 2.08989 2.09150 2.08154 2.09144 2.08994 2.08145 2.89612 2.68064 2.67762 2.93349 2.93348 2.10359 2.66205 2.67195 2.06355 2.07801 2.08897 2.08971 2.08709 2.08704 2.08971 2.08893 1.91844 1.93018 1.95330 1.91386 1.91373 1.88268 1.88231 1.91741 2.13665 2.12626 2.02028 1.90176 1.95414 1.95420 1.87855 1.87850 1.89370 1.93066 1.91578 1.93989 1.88671 1.89532 1.89428 1.91561 1.93036 1.93999 1.88669 1.89463 1.89536 2.14959 2.10233 2.03127 1.94988 1.95005 1.90709 1.94123 1.85551 1.85482 2.06779 2.09499 2.12040 2.14492 2.10288 2.03539 2.16234 2.00704 2.11381 2.13570 2.07248 2.07500 1.93455 1.93250 1.94066 1.88127 1.87903 1.89377 1.94064 1.93235 1.93461 1.89383 1.87932 1.88103 3.14148 -0.00015 0.00085 -3.14058 -3.14060 0.00095 1.05404 -2.08759 -1.05261 2.08894 3.14118 1.06522 -1.06608 -1.03525 -3.11121 1.04067 1.03483 -1.04112 3.11076 1.06824 -3.13443 -1.03869 -1.06304 1.01748 3.11323 -3.11054 -1.03002 1.06573 3.13127 -1.07171 1.03514 -1.02096 1.05925 -3.11709 1.02677 3.10698 -1.06935 -0.00037 3.14125 3.14126 -0.00030 -3.14126 0.00027 0.00029 -3.14136 -2.04419 2.05160 0.00408 1.09730 -1.09009 -3.13761 0.00026 -3.14150 -3.14123 0.00019 3.14148 0.00017 -0.00021 -3.14152 -1.09580 3.10043 0.99370 1.09646 -0.99050 -3.09723 3.10829 1.02133 -1.08540 -0.98896 -3.09565 1.10093 3.10207 0.99537 -1.09123 1.08980 -1.01689 -3.10349 -3.14129 0.00002 0.00028 3.14159 3.14119 -0.00025 -0.00035 3.14140 0.00004 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00004 0.00003 0.00005 0.00005 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00005 0.00005 0.00004 0.00026 0.00026 0.00027 0.00027 0.00028 0.00029 0.00023 0.00023 0.00024 -0.00030 -0.00029 -0.00031 -0.00032 -0.00031 -0.00033 -0.00028 -0.00027 -0.00029 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00005 0.00002 0.00000 0.00003 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00006 0.00001 -0.00001 -0.00004 0.00006 0.00003 -0.00004 -0.00003 0.00004 0.00002 0.00005 0.00004 0.00002 0.00004 -0.00009 -0.00008 0.00018 0.00005 -0.00001 -0.00010 -0.00005 -0.00006 0.00008 0.00010 -0.00018 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00006 0.00005 -0.00009 0.00006 0.00003 0.00003 -0.00007 0.00006 0.00003 -0.00008 0.00011 -0.00003 -0.00007 -0.00010 0.00001 0.00009 -0.00005 0.00008 -0.00001 -0.00006 -0.00009 0.00015 0.00006 0.00003 -0.00009 0.00004 -0.00010 0.00007 -0.00002 -0.00001 0.00002 -0.00003 0.00008 -0.00004 0.00006 -0.00002 -0.00003 -0.00005 0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00010 -0.00004 0.00004 0.00006 0.00014 0.00000 0.00013 -0.00002 0.00018 0.00004 -0.00064 -0.00063 -0.00066 -0.00054 -0.00053 -0.00056 -0.00070 -0.00069 -0.00072 0.00058 0.00067 0.00071 0.00040 0.00049 0.00053 0.00056 0.00065 0.00069 -0.00060 -0.00049 -0.00061 -0.00042 -0.00032 -0.00044 -0.00061 -0.00050 -0.00062 0.00004 -0.00003 0.00018 0.00011 0.00003 0.00002 -0.00011 -0.00012 0.00076 0.00090 0.00085 0.00058 0.00072 0.00067 -0.00008 -0.00010 0.00009 0.00007 0.00010 0.00009 -0.00007 -0.00007 -0.00034 -0.00043 -0.00042 -0.00045 -0.00054 -0.00053 -0.00044 -0.00054 -0.00052 0.00069 0.00074 0.00069 0.00086 0.00091 0.00086 0.00080 0.00085 0.00079 -0.00009 -0.00009 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 2.68354 1.86938 2.67499 1.86985 2.92328 2.93175 2.94739 2.94745 2.70080 2.66829 2.08881 2.08968 2.08969 2.08991 2.09150 2.08157 2.09144 2.08996 2.08149 2.89606 2.68063 2.67768 2.93350 2.93347 2.10356 2.66211 2.67198 2.06351 2.07798 2.08901 2.08973 2.08714 2.08708 2.08973 2.08897 1.91834 1.93011 1.95348 1.91391 1.91372 1.88258 1.88226 1.91735 2.13672 2.12636 2.02010 1.90173 1.95415 1.95421 1.87856 1.87849 1.89371 1.93069 1.91580 1.93983 1.88675 1.89522 1.89433 1.91564 1.93039 1.93992 1.88675 1.89466 1.89529 2.14969 2.10230 2.03119 1.94977 1.95005 1.90719 1.94118 1.85559 1.85481 2.06774 2.09490 2.12055 2.14497 2.10292 2.03530 2.16237 2.00694 2.11387 2.13568 2.07247 2.07503 1.93451 1.93257 1.94062 1.88133 1.87900 1.89374 1.94059 1.93239 1.93464 1.89380 1.87933 1.88103 3.14137 -0.00018 0.00089 -3.14052 -3.14045 0.00095 1.05417 -2.08761 -1.05242 2.08898 3.14054 1.06459 -1.06674 -1.03579 -3.11174 1.04011 1.03414 -1.04182 3.11004 1.06882 -3.13376 -1.03797 -1.06263 1.01797 3.11376 -3.10998 -1.02937 1.06641 3.13067 -1.07220 1.03453 -1.02138 1.05893 -3.11752 1.02616 3.10648 -1.06998 -0.00033 3.14123 3.14144 -0.00019 -3.14124 0.00029 0.00018 -3.14147 -2.04344 2.05250 0.00493 1.09788 -1.08936 -3.13694 0.00019 3.14159 -3.14114 0.00026 3.14157 0.00026 -0.00028 -3.14159 -1.09613 3.09999 0.99328 1.09601 -0.99105 -3.09776 3.10785 1.02079 -1.08592 -0.98827 -3.09492 1.10162 3.10293 0.99628 -1.09037 1.09060 -1.01604 -3.10269 -3.14138 -0.00006 0.00025 3.14157 3.14119 -0.00023 -0.00034 3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.003476 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.181410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 13 14 14 14 15 15 15 10 34 12 35 4 5 6 7 10 11 16 17 18 19 20 21 22 23 24 9 12 13 14 15 25 13 12 26 27 28 29 30 31 32 33 1.42 0.9893 1.4155 0.9895 1.5469 1.5514 1.5597 1.5597 1.4292 1.4119 1.1053 1.1058 1.1058 1.1059 1.1068 1.1015 1.1067 1.106 1.1015 1.5326 1.4185 1.4169 1.5523 1.5523 1.1132 1.4087 1.4139 1.092 1.0996 1.1054 1.1058 1.1044 1.1044 1.1058 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 4 4 4 5 5 6 3 3 10 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 9 9 12 8 8 8 14 14 15 1 1 4 4 4 12 2 2 8 8 8 10 9 9 9 28 28 29 9 9 9 31 31 32 1 2 3 3 3 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 34 35 5 6 7 6 7 7 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 13 13 14 15 25 15 25 25 4 13 13 12 26 26 8 11 11 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.9184 110.5914 111.9159 109.6562 109.6484 107.8697 107.8484 109.8597 122.4208 121.8257 115.7535 108.9626 111.9642 111.9674 107.6333 107.6303 108.501 110.6184 109.7664 111.1473 108.1005 108.5936 108.534 109.7563 110.6017 111.1531 108.0994 108.5542 108.5963 123.1622 120.4547 116.3831 111.7197 111.7295 109.2684 111.2245 106.3127 106.2733 118.4759 120.0342 121.4899 122.8946 120.4864 116.619 123.8927 114.9951 121.1122 122.3667 118.7443 118.889 110.8413 110.7239 111.1915 107.789 107.6603 108.5051 111.1906 110.7157 110.8448 108.5083 107.677 107.7749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 35 35 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 11 11 3 3 10 10 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 8 15 15 15 25 25 25 8 8 8 14 14 14 25 25 25 1 1 4 4 4 4 26 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 12 12 12 4 13 8 11 10 11 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 13 1 13 12 26 12 26 14 15 25 14 15 25 2 11 2 11 10 27 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 27 8 27 2 8 2 179.9933 -0.0084 0.0487 -179.9421 -179.943 0.0546 60.392 -119.6103 -60.31 119.6877 179.9762 61.0327 -61.0822 -59.3155 -178.259 59.6262 59.2916 -59.6519 178.2332 61.2056 -179.5894 -59.5123 -60.9075 58.2975 178.3747 -178.2206 -59.0156 61.0616 179.4084 -61.4047 59.3091 -58.4966 60.6903 -178.5959 58.8298 178.0167 -61.2695 -0.0212 179.9806 179.981 -0.0172 -179.9812 0.0158 0.0166 -179.9864 -117.1237 117.5483 0.2336 62.8706 -62.4573 -179.772 0.0152 180.0054 -179.9794 0.0109 179.9934 0.0095 -0.0119 -179.9957 -62.7845 177.6414 56.9348 62.8224 -56.7517 -177.4583 178.0921 58.518 -62.1887 -56.6633 -177.3679 63.0788 177.7352 57.0307 -62.5227 62.4411 -58.2634 -177.8168 -179.9824 0.0014 0.0158 179.9996 179.9769 -0.0142 -0.0201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:14,15,5,6,7,13,11,9,8,4,12,10,3,2,1/E:(1,2)(3,4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35OOCC3CCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s1s4;s4;s2s8s11;s8s10;s9;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s14;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.501640 0.000000 2.838576 4.903387 0.000000 2.389450 3.638962 1.531064 0.000000 4.362907 4.963207 1.541276 2.548792 0.000000 2.907076 5.838226 1.540834 2.494109 2.502500 0.000000 2.907062 5.838168 1.540825 2.494112 2.502484 2.531348 0.000000 3.688973 2.447943 4.406279 2.875563 5.207665 5.099191 5.099166 0.000000 4.960814 2.934199 5.919483 4.388576 6.670262 6.566301 6.566241 1.513411 0.000000 1.385608 4.117029 2.571348 1.419707 3.883993 3.072320 3.072341 2.423195 3.826712 0.000000 3.641886 2.342133 2.563367 1.392576 2.869413 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AuxInfo=1/0/N:14,15,5,6,7,13,11,9,8,4,12,10,3,2,1/E:(1,2)(3,4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35OOCC3CCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s1s4;s4;s2s8s11;s8s10;s9;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s14;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632943 0.000000 2.936157 4.966031 0.000000 2.448338 3.716913 1.546884 0.000000 4.466700 4.976989 1.551424 2.567343 0.000000 3.033673 5.936664 1.559700 2.539418 2.514876 0.000000 3.032463 5.936927 1.559734 2.539324 2.514563 2.553098 0.000000 3.764158 2.501075 4.460705 2.913859 5.234274 5.200887 5.200495 0.000000 5.008585 3.048122 5.992967 4.446083 6.727968 6.681132 6.680663 1.532559 0.000000 1.420012 4.213199 2.608848 1.429210 3.919793 3.148793 3.147951 2.475726 3.872297 0.000000 3.707660 2.386274 2.586467 1.411909 2.880487 3.642540 3.643021 2.466621 3.891330 2.406178 0.000000 4.222533 1.415521 3.902699 2.482159 4.289493 4.830321 4.830432 1.418534 2.596029 2.802586 1.413935 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2.562671 0.000000 3.892311 6.866333 2.196632 3.502170 2.730768 1.106775 2.781063 6.270225 7.765014 4.172448 4.555306 5.826174 5.521314 8.578264 8.188005 2.471661 3.753118 3.083552 1.791249 0.000000 2.324018 6.315661 2.210334 2.792230 3.491203 1.101502 2.816721 5.135042 6.542761 2.864111 4.072133 5.068655 4.147551 7.292447 6.811702 3.735610 4.378432 3.800897 1.792542 1.792566 0.000000 3.889473 6.867520 2.196508 3.501983 2.731873 2.779377 1.106744 6.269818 7.764524 4.170882 4.556337 5.826771 5.519899 8.187296 8.575758 2.472493 3.085837 3.753750 3.790081 2.547772 3.147887 0.000000 3.621673 5.670973 2.206771 2.801145 2.762866 3.521814 1.105951 5.143832 6.560726 3.472956 3.592875 4.689607 4.587561 6.820916 7.598874 3.086825 2.559967 3.796490 4.379250 3.790383 3.840207 1.791235 0.000000 2.321569 6.313474 2.210402 2.790539 3.491016 2.818496 1.101456 5.132079 6.539576 2.861284 4.070601 5.066346 4.144275 6.809604 7.286202 3.736088 3.799761 4.378455 3.840820 3.152971 2.634316 1.792730 1.792559 0.000000 5.899369 2.566251 6.463050 4.942777 6.968558 7.238946 7.240235 2.171138 1.113174 4.646243 4.089793 2.679346 3.466627 2.149336 2.148799 8.068306 6.780733 6.780329 7.030005 8.302340 7.243740 8.303735 7.034480 7.242317 0.000000 4.616579 2.520054 2.806576 2.179520 2.472485 3.914791 3.915869 3.427644 4.734208 3.414267 1.091983 2.138979 3.870103 5.697005 5.700522 3.554570 2.250381 2.249393 3.779171 4.658302 4.584295 4.660436 3.780996 4.583576 4.729479 0.000000 2.664054 4.657500 4.773791 3.460678 6.024343 5.157435 5.156321 2.171521 2.745844 2.165724 3.878883 3.410453 1.099637 3.006675 3.000042 6.914423 6.213812 6.214985 5.328284 6.197389 4.642370 6.195390 5.329580 4.638922 3.817167 4.969733 0.000000 4.867582 4.868980 6.617064 5.182670 7.641431 7.328171 6.842463 2.839553 2.202906 4.187726 5.099213 4.120482 2.910349 1.105436 2.843186 8.620663 7.524373 7.839877 7.495471 8.359742 6.943128 7.937611 6.664775 6.408786 3.084617 6.071736 2.425631 0.000000 6.433489 4.804345 7.795069 6.281209 8.595525 8.578613 8.186250 3.513338 2.201706 5.529943 5.820551 4.559758 4.179927 1.105826 2.792976 9.646747 8.373218 8.645529 8.594511 9.639972 8.327232 9.292991 7.913837 7.906454 2.479515 6.639267 3.925365 1.786552 0.000000 5.560289 3.952984 6.569021 5.137506 7.292155 7.579714 6.800848 2.798509 2.206595 4.576064 4.674529 3.591261 3.457360 1.104442 3.528392 8.316162 6.937556 7.484106 7.737446 8.575318 7.438547 7.896623 6.378993 6.613556 2.510385 5.442966 3.524260 1.783972 1.793854 0.000000 5.548626 3.963916 6.565801 5.134270 7.293622 6.795920 7.573965 2.796590 2.206556 4.567921 4.676348 3.595397 3.448415 3.528446 1.104414 8.317129 7.486300 6.942091 6.373406 7.891629 6.608542 8.569277 7.735191 7.427848 2.511449 5.447443 3.510768 3.861690 3.805281 4.383152 0.000000 6.431428 4.807049 7.795121 6.281162 8.596833 8.186815 8.577124 3.513285 2.201595 5.528779 5.821453 4.561018 4.178512 2.795030 1.105827 9.648036 8.645951 8.376309 7.912674 9.293586 7.909245 9.638203 8.595331 8.322487 2.477073 6.640706 3.922613 3.176307 2.569635 3.805501 1.793867 0.000000 4.865877 4.876611 6.621355 5.186631 7.648127 6.849434 7.327588 2.842140 2.202927 4.188494 5.105135 4.126390 2.909453 2.840783 1.105414 8.627294 7.844246 7.534941 6.672210 7.944736 6.416904 8.358960 7.495927 6.938180 3.084169 6.078808 2.419000 2.675530 3.169258 3.861013 1.784120 1.786375 0.000000 0.989260 6.056481 3.919192 3.275116 5.439821 3.942003 3.940579 3.893378 4.903885 1.988020 4.393704 4.646813 2.479068 5.137002 5.131096 6.048005 5.859702 5.860760 4.448622 4.786542 3.117471 4.783378 4.449488 3.114662 5.901255 5.382689 2.259457 4.444179 6.101749 5.421083 5.406987 6.099008 4.439796 0.000000 6.114427 0.989509 5.814188 4.461237 5.934936 6.733744 6.733483 2.566885 2.567911 4.710149 3.232431 1.992000 3.959896 3.620099 3.627461 7.033387 5.630259 5.630981 6.452570 7.709186 7.011526 7.709784 6.453492 7.008659 1.802170 3.495531 4.707068 4.506849 4.124564 3.537845 3.552030 4.128278 4.514541 6.400740 0.000000 1.0594231 0.3514212 0.2992531 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 8515 NPrTT= 42570 LenC2= 7882 LenP2D= 26050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.72D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.553489325982 -656.676391143661 -0.122901817680 -656.937551158037 -0.261160014376 -656.941362050932 -0.003810892895 -656.947337805990 -0.005975755057 -656.948265674604 -0.000927868614 -656.948288883362 -0.000023208759 -656.948293446928 -0.000004563566 -656.948305474793 -0.000012027865 -656.948305735382 -0.000000260589 -656.948305762460 -0.000000027078 -656.948305886564 -0.000000124103 -656.948305895620 -0.000000009057 -656.948305895720 -0.000000000100 -656.948305895767 -0.000000000048 -656.948305895750 0.000000000018 -656.948305896 16 6.542478138056e+02 -3.617882346423e+03 1.262993959796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12491898e+00 8.34778820e-01 1.31724159e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 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 -0.010607338 0.023981832 0.000414086 0.019380309 -0.021966430 -0.000403324 -0.001106744 -0.001774081 -0.000048241 -0.004615287 0.001613902 0.000045028 0.001352530 -0.000094223 0.000027584 -0.000764064 0.008416340 -0.003400335 -0.000746652 0.008354217 0.003712705 0.003248082 -0.004595739 -0.000090640 0.000530256 -0.006311927 -0.000105693 0.003126020 -0.003518002 -0.000056362 0.003529798 -0.003003755 -0.000058598 -0.007788743 0.000458390 -0.000003119 -0.002696847 -0.004236513 -0.000059554 0.003601262 -0.001969998 0.005927907 0.003584189 -0.001770448 -0.006013004 -0.006263022 0.002802245 0.000061792 0.002510809 -0.003708773 0.005854116 0.002510002 -0.003477567 -0.005986204 0.002513958 -0.004979572 -0.005935640 -0.008899220 -0.001929420 0.000956580 0.000446890 0.000954713 0.000339752 -0.008917742 -0.001919562 -0.001015815 0.002522776 -0.005194226 0.005734818 0.000453001 0.000926196 -0.000319952 0.001965849 0.011467537 0.000201890 0.000138150 -0.000057887 -0.000012777 0.002531716 0.007412551 0.000128006 -0.002420597 0.005932749 -0.001371975 0.007376993 -0.000127645 -0.000279003 -0.001967077 -0.002782567 0.004206677 -0.001981037 -0.002615339 -0.004305505 0.007364983 -0.000143117 0.000262343 -0.002393883 0.005874971 0.001600232 0.001078855 0.001104439 0.000032418 -0.008598175 -0.003123291 -0.000040191 0.023981832 0.005384082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.956027385603 -656.956363250574 -0.000335864971 -656.956360831913 0.000002418661 -656.956364511736 -0.000003679823 -656.956433295743 -0.000068784007 -656.956433570685 -0.000000274942 -656.956433528756 0.000000041929 -656.956433687590 -0.000000158834 -656.956433696183 -0.000000008592 -656.956433696264 -0.000000000081 -656.956433696355 -0.000000000091 -656.956433696319 0.000000000036 -656.956433696 12 6.535363117857e+02 -3.588532156555e+03 1.248735930865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 -18.785976 -18.781379 -9.956092 -9.954169 -9.925288 -9.911904 -9.909818 -9.907051 -9.903585 -9.892421 -9.892410 -9.892272 -9.872010 -9.864174 -9.864136 -0.961418 -0.957568 -0.777639 -0.742801 -0.715170 -0.664779 -0.653478 -0.622584 -0.604276 -0.597926 -0.576675 -0.552949 -0.518198 -0.505364 -0.480954 -0.458112 -0.427265 -0.406061 -0.393370 -0.387627 -0.380413 -0.379186 -0.373737 -0.365110 -0.354905 -0.345039 -0.341050 -0.329522 -0.326466 -0.318445 -0.314478 -0.307252 -0.306145 -0.299618 -0.297241 -0.293319 -0.277026 -0.270629 -0.261595 -0.248389 -0.211903 -0.171224 -0.032556 -0.009626 0.023856 0.035619 0.077770 0.097471 0.098648 0.103990 0.108061 0.118222 0.123700 0.130459 0.133948 0.142426 0.145279 0.161625 0.163220 0.171719 0.173179 0.177159 0.179405 0.180543 0.183632 0.190001 0.190064 0.202687 0.211030 0.212832 0.216569 0.225353 0.227595 0.240452 0.255575 0.257450 0.268672 0.270409 0.273011 0.291561 0.295067 0.306425 0.310527 0.319589 0.321012 0.328167 0.335051 0.337632 0.357666 0.374225 0.382255 0.382968 0.400933 0.402836 0.406970 0.408154 0.413437 0.423176 0.434099 0.436379 0.456579 0.457049 0.465712 0.477059 0.480933 0.496631 0.517921 0.533604 0.559868 0.562812 0.573973 0.600925 0.603787 0.610483 0.636638 0.668865 0.689084 0.715952 0.736880 0.744510 0.770951 0.781795 0.789481 0.845061 0.880527 0.888065 0.909475 0.931758 0.944848 0.961091 0.979310 0.990297 0.993985 1.028498 1.059780 1.064436 1.073941 1.085554 1.096928 1.097036 1.110133 1.123928 1.127208 1.141753 1.167645 1.176522 1.187878 1.189004 1.202230 1.216737 1.223827 1.276532 1.280071 1.302255 1.333320 1.362710 1.441860 1.492817 1.704672 1.791696 22.331600 22.547097 22.560959 22.598846 22.614850 22.647987 22.653821 22.660293 22.668466 22.707385 22.724329 22.747971 22.819289 41.520992 41.549540 29.116864 29.116937 15.955318 15.955578 15.959061 15.954470 15.960741 15.954807 15.952944 15.956521 15.957636 15.952924 15.956085 15.956315 15.956508 2.567571 2.572029 1.555494 1.394970 1.388355 1.750569 1.676696 1.350274 1.334149 1.332525 1.438613 1.766294 1.438042 1.410925 1.638190 1.586607 1.330512 1.147705 1.077680 1.246975 1.020151 1.353439 0.990844 1.102823 1.158487 1.029766 1.362477 1.395730 1.907316 1.107879 1.299468 1.248245 1.729183 1.134014 1.408668 1.671169 1.261554 1.448334 1.507360 1.857546 1.244779 1.862043 1.451223 1.802723 1.490805 1.486945 1.294369 1.431352 1.200976 1.432263 1.271486 1.167762 1.328006 1.281642 1.138387 1.140726 1.182903 1.412710 1.553493 1.140277 1.189968 1.118520 1.110096 1.014896 1.004116 1.073838 1.390311 1.331184 1.297708 1.415117 1.417557 1.236126 1.570691 1.417484 1.503639 1.507391 1.750671 1.503196 1.270322 1.466493 1.402714 1.297873 1.403636 1.878069 1.227448 1.008502 1.724905 1.614041 2.072753 1.588282 1.893985 2.037925 1.074727 2.111216 2.283706 1.276907 2.173409 2.577921 2.382212 2.438110 2.166818 1.903276 1.893691 2.590318 2.285396 1.826864 2.004813 1.915683 1.693262 2.189973 1.706871 2.909377 2.462680 1.723722 2.753679 2.476643 2.039276 2.484612 2.232239 2.625469 2.611130 2.320001 2.393668 2.593392 3.012764 3.012189 3.054326 3.030176 3.164749 2.915288 3.179841 2.784153 2.755035 2.844086 2.694553 2.735145 2.800913 2.740356 2.708185 2.711461 2.577078 2.586584 2.867698 2.903986 2.609567 2.916486 2.693720 2.617997 3.034479 2.789752 2.540230 2.560947 2.821898 2.783893 2.862244 3.166848 3.060981 3.064445 5.040193 5.091582 57.408162 57.412197 57.409609 57.399067 57.397194 57.406052 57.398220 57.397679 57.387980 57.397156 57.387302 57.400774 57.385809 105.847035 105.843487 6.535363117857D+02 PT1609.600S 2018-04-25T21:05:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.461082 -0.408289 0.216824 0.352414 -0.770494 -0.760298 -0.760316 0.514971 -0.187493 0.171480 -0.551065 -0.012170 -0.656411 -0.697917 -0.697995 0.223165 0.219635 0.219629 0.215837 0.207190 0.268700 0.207192 0.215849 0.268727 0.138610 0.279194 0.224105 0.215384 0.218936 0.236384 0.236395 0.218948 0.215321 0.349789 0.328851 0.00000 -9.91190 -9.90982 -9.90705 -9.90358 -9.89242 -9.89241 -9.89227 -9.87201 -9.86417 -9.86414 -0.96142 -0.95757 -0.77764 -0.74280 -0.71517 -0.66478 -0.65348 -0.62258 -0.60428 -0.59793 -0.57668 -0.55295 -0.51820 -0.50536 -0.48095 -0.45811 -0.42726 -0.40606 -0.39337 -0.38763 -0.38041 -0.37919 -0.37374 -0.36511 -0.35491 -0.34504 -0.34105 -0.32952 -0.32647 -0.31844 -0.31448 -0.30725 -0.30614 -0.29962 -0.29724 -0.29332 -0.27703 -0.27063 -0.26160 -0.24839 -0.21190 -0.17122 -0.03256 -0.00963 0.02386 0.03562 0.07777 0.09747 0.09865 0.10399 0.10806 0.11822 0.12370 0.13046 0.13395 0.14243 0.14528 0.16163 0.16322 0.17172 0.17318 0.17716 0.17941 0.18054 0.18363 0.19000 0.19006 0.20269 0.21103 0.21283 0.21657 0.22535 0.22760 0.24045 0.25557 0.25745 0.26867 0.27041 0.27301 0.29156 0.29507 0.30643 0.31053 0.31959 0.32101 0.32817 0.33505 0.33763 0.35767 0.37422 0.38225 0.38297 0.40093 0.40284 0.40697 0.40815 0.41344 0.42318 0.43410 0.43638 0.45658 0.45705 0.46571 0.47706 0.48093 0.49663 0.51792 0.53360 0.55987 0.56281 0.57397 0.60092 0.60379 0.61048 0.63664 0.66887 0.68908 0.71595 0.73688 0.74451 0.77095 0.78180 0.78948 0.84506 0.88053 0.88806 0.90948 0.93176 0.94485 0.96109 0.97931 0.99030 0.99399 1.02850 1.05978 1.06444 1.07394 1.08555 1.09693 1.09704 1.11013 1.12393 1.12721 1.14175 1.16764 1.17652 1.18788 1.18900 1.20223 1.21674 1.22383 1.27653 1.28007 1.30225 1.33332 1.36271 1.44186 1.49282 1.70467 1.79170 22.33160 22.54710 22.56096 22.59885 22.61485 22.64799 22.65382 22.66029 22.66847 22.70738 22.72433 22.74797 22.81929 41.52099 41.54954 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 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 -18.78598 -18.78138 -9.95609 -9.95417 -9.92529 -9.91190 -9.90982 -9.90705 -9.90358 -9.89242 -9.89241 -9.89227 -9.87201 -9.86417 -9.86414 -0.96142 -0.95757 -0.77764 -0.74280 -0.71517 -0.66478 -0.65348 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13230 0.85944 0.94521 0.90938 1.16097 0.96980 1.32288 0.40154 0.21792 0.54120 1.13231 0.85944 0.94813 0.89977 1.03530 1.09520 1.32211 0.22644 0.36460 0.53502 1.17440 0.81396 0.72587 0.51367 0.83456 0.86443 0.86000 0.05901 -0.02911 0.00400 1.17439 0.81385 0.75026 0.44892 0.90697 0.89681 0.77654 -0.14737 -0.21894 0.22839 1.17427 0.81421 0.72437 0.71470 0.91062 0.87355 0.91701 0.24506 0.14711 0.22968 1.17427 0.81426 0.72385 0.71165 0.90467 0.92547 0.87059 0.20827 0.23317 0.16407 1.17427 0.81426 0.72384 0.71172 0.90482 0.92713 0.86880 0.20845 0.23591 0.16119 1.17432 0.81395 0.74384 0.41121 0.89350 0.90037 0.80938 -0.15078 -0.36153 0.22751 1.17433 0.81408 0.72070 0.61096 0.86097 0.89017 0.86154 0.08119 0.14814 0.05068 1.17441 0.81378 0.76145 0.39410 0.90585 0.79659 0.83452 0.00884 -0.03058 0.20344 1.17431 0.81394 0.74443 0.58722 0.90504 0.94634 0.78754 0.11400 0.19711 0.26831 1.17441 0.81383 0.76189 0.39610 0.91872 0.78933 0.83005 0.13455 0.00700 0.21346 1.17427 0.81396 0.73625 0.58243 0.90630 0.92102 0.82098 0.14819 0.22826 0.29321 1.17427 0.81432 0.72677 0.68950 0.91294 0.90732 0.87811 0.20752 0.21276 0.15988 1.17427 0.81432 0.72677 0.68961 0.91304 0.90496 0.88041 0.20792 0.20828 0.16403 0.51154 0.27174 0.51185 0.27101 0.51186 0.27105 0.51119 0.27781 0.51149 0.28798 0.50914 0.22807 0.51150 0.28794 0.51118 0.27790 0.50915 0.22786 0.52153 0.31802 0.51418 0.21172 0.51463 0.27550 0.51154 0.27521 0.51096 0.27542 0.51042 0.25775 0.51041 0.25761 0.51097 0.27539 0.51157 0.27554 0.48559 0.16557 0.48610 0.17689 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.460650 -0.418329 0.179208 0.370171 -0.750579 -0.730274 -0.730395 0.538222 -0.212745 0.137597 -0.538236 -0.039333 -0.624868 -0.683401 -0.683621 0.216722 0.217140 0.217090 0.211006 0.200527 0.262785 0.200559 0.210914 0.262997 0.160458 0.274106 0.209870 0.213244 0.213618 0.231829 0.231984 0.213643 0.212890 0.348837 0.337012 0.00000 1.13462572e+00 7.32947802e-01 1.23228820e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8839 1.8630 0.0313 3.4335 -82.5786 -89.6148 -95.7315 2.3954 -0.0299 0.0578 6.7297 -0.3065 -6.4232 2.3954 -0.0299 0.0578 41.8140 41.4713 6.1077 11.8057 -23.2618 1.3777 3.4023 -3.6652 2.8252 0.0968 -3681.1386 -949.6763 -456.4035 -88.6956 -1.5054 -37.9313 -3.9269 0.2640 -4.7060 -804.4647 -741.7651 -252.8987 -0.4550 0.0590 -14.4982 0 -656.9564337 8.153E-9 2.092E-5 5.0034015,-0.2278997,-4.7755018,1.7809427,-0.0222027,0.0429967 C01 [X(C13H20O2)] 1.1346257 0.7329478 0.0123229 @ -0.000012105 0.000053212 0.000005417 0.000015368 -0.000019866 -0.000002559 -0.000000244 -0.000008175 -0.000001197 -0.000064572 0.000089722 0.000000400 -0.000020891 0.000023625 -0.000000918 -0.000027081 -0.000024420 0.000020215 -0.000022078 -0.000023966 -0.000016981 0.000042663 -0.000040472 -0.000003145 -0.000013822 -0.000020285 -0.000005063 0.000021238 -0.000078163 -0.000001379 0.000036506 -0.000055847 0.000002770 0.000015319 0.000032106 0.000007406 0.000014634 0.000053412 -0.000001622 0.000002931 0.000004295 -0.000023779 0.000001736 0.000001743 0.000027920 -0.000004554 0.000000949 0.000001960 0.000004722 -0.000008383 0.000012456 -0.000000005 -0.000006521 -0.000013475 0.000005231 0.000004280 -0.000008408 -0.000001541 0.000000789 0.000004464 0.000013745 0.000008870 -0.000003819 0.000001007 0.000003934 -0.000001170 0.000006925 0.000003041 0.000008094 0.000013941 0.000012266 0.000004024 0.000003777 0.000014796 -0.000009874 0.000017431 0.000008186 0.000001284 -0.000003430 -0.000010330 -0.000001591 -0.000007745 0.000012221 -0.000001372 0.000008055 -0.000004620 0.000007453 -0.000005906 -0.000007708 0.000012369 -0.000007655 -0.000007213 -0.000012262 0.000006001 -0.000002774 -0.000008631 -0.000000316 0.000015320 -0.000000752 -0.000013066 -0.000026476 0.000001929 -0.000026220 0.000002451 -0.000000162 188.13789999999995 AuxInfo=1/0/N:14,15,5,6,7,13,11,9,8,4,12,10,3,2,1/E:(1,2)(3,4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35OOCC3CCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s1s4;s4;s2s8s11;s8s10;s9;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s14;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000276331 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,5,6,7,13,11,9,8,4,12,10,3,2,1/E:(1,2)(3,4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35OOCC3CCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s1s4;s4;s2s8s11;s8s10;s9;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s14;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8600.inp" -scrdir="/scratch/" chk=000276331-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 000276331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 (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| 0.000097 0.000027 0.004873 0.001415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.647293e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.3034455829 190 440 190 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,5,6,7,13,11,9,8,4,12,10,3,2,1/E:(1,2)(3,4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35OOCC3CCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s1s4;s4;s2s8s11;s8s10;s9;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s14;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632944 0.000000 2.936158 4.966032 0.000000 2.448339 3.716914 1.546885 0.000000 4.466700 4.976989 1.551424 2.567343 0.000000 3.033674 5.936664 1.559699 2.539419 2.514876 0.000000 3.032464 5.936928 1.559734 2.539324 2.514563 2.553098 0.000000 3.764159 2.501075 4.460705 2.913859 5.234274 5.200887 5.200495 0.000000 5.008585 3.048122 5.992968 4.446083 6.727968 6.681132 6.680663 1.532559 0.000000 1.420013 4.213199 2.608848 1.429210 3.919793 3.148793 3.147951 2.475726 3.872297 0.000000 3.707660 2.386275 2.586467 1.411908 2.880486 3.642540 3.643020 2.466622 3.891331 2.406178 0.000000 4.222533 1.415521 3.902700 2.482159 4.289494 4.830321 4.830432 1.418534 2.596028 2.802586 1.413936 0.000000 2.450161 3.745188 3.905306 2.475958 5.037404 4.457848 4.456970 1.416936 2.560813 1.408694 2.779405 2.409625 0.000000 5.399456 4.122369 6.713807 5.213998 7.549453 7.529777 7.080555 2.553293 1.552339 4.465430 4.829424 3.655540 3.153888 0.000000 5.395113 4.128366 6.714015 5.214096 7.551937 7.081232 7.527478 2.553435 1.552331 4.462936 4.831771 3.658757 3.150496 2.562080 0.000000 5.058750 6.069692 2.177888 3.513214 1.105346 2.724134 2.723527 6.291644 7.799535 4.761353 3.978574 5.390333 5.982757 8.586451 8.588761 0.000000 4.923921 4.667854 2.216530 2.854712 1.105788 3.502838 2.772364 5.209642 6.640674 4.221887 2.834734 4.152260 5.190866 7.344100 7.654014 1.784677 0.000000 4.924788 4.668091 2.216574 2.855153 1.105794 2.772605 3.502634 5.210470 6.641583 4.222763 2.834751 4.152686 5.191916 7.652357 7.349120 1.784647 1.794874 0.000000 3.620683 5.669441 2.206932 2.799865 2.765325 1.105922 3.521976 5.142119 6.558988 3.471674 3.591106 4.687843 4.586193 7.598870 6.820630 3.090490 3.798390 2.562670 0.000000 3.892311 6.866333 2.196632 3.502170 2.730768 1.106775 2.781063 6.270225 7.765014 4.172448 4.555306 5.826175 5.521314 8.578265 8.188006 2.471661 3.753118 3.083551 1.791249 0.000000 2.324017 6.315662 2.210334 2.792230 3.491203 1.101502 2.816721 5.135042 6.542761 2.864111 4.072133 5.068655 4.147551 7.292447 6.811702 3.735611 4.378431 3.800897 1.792542 1.792566 0.000000 3.889472 6.867520 2.196508 3.501983 2.731873 2.779377 1.106743 6.269818 7.764524 4.170882 4.556337 5.826772 5.519898 8.187296 8.575758 2.472493 3.085837 3.753750 3.790081 2.547772 3.147886 0.000000 3.621673 5.670973 2.206771 2.801145 2.762866 3.521813 1.105950 5.143832 6.560726 3.472956 3.592875 4.689607 4.587560 6.820916 7.598874 3.086825 2.559967 3.796489 4.379249 3.790383 3.840206 1.791235 0.000000 2.321569 6.313474 2.210402 2.790539 3.491016 2.818496 1.101456 5.132079 6.539576 2.861285 4.070600 5.066347 4.144275 6.809605 7.286202 3.736087 3.799761 4.378454 3.840819 3.152971 2.634315 1.792729 1.792558 0.000000 5.899369 2.566251 6.463050 4.942777 6.968559 7.238946 7.240236 2.171138 1.113174 4.646243 4.089793 2.679346 3.466627 2.149336 2.148798 8.068306 6.780733 6.780330 7.030005 8.302340 7.243740 8.303735 7.034481 7.242317 0.000000 4.616579 2.520055 2.806575 2.179519 2.472485 3.914790 3.915869 3.427644 4.734208 3.414267 1.091983 2.138979 3.870102 5.697005 5.700522 3.554569 2.250380 2.249393 3.779170 4.658302 4.584294 4.660436 3.780995 4.583575 4.729479 0.000000 2.664054 4.657501 4.773792 3.460679 6.024343 5.157436 5.156321 2.171522 2.745844 2.165724 3.878884 3.410453 1.099638 3.006676 3.000042 6.914423 6.213812 6.214985 5.328285 6.197390 4.642370 6.195389 5.329580 4.638922 3.817167 4.969733 0.000000 4.867583 4.868980 6.617065 5.182670 7.641431 7.328171 6.842463 2.839554 2.202906 4.187726 5.099213 4.120482 2.910349 1.105436 2.843186 8.620664 7.524373 7.839877 7.495471 8.359742 6.943128 7.937610 6.664775 6.408787 3.084617 6.071736 2.425631 0.000000 6.433490 4.804345 7.795070 6.281210 8.595525 8.578613 8.186250 3.513338 2.201706 5.529943 5.820552 4.559758 4.179928 1.105826 2.792976 9.646747 8.373218 8.645530 8.594511 9.639972 8.327232 9.292991 7.913837 7.906455 2.479514 6.639267 3.925365 1.786553 0.000000 5.560290 3.952984 6.569022 5.137506 7.292155 7.579714 6.800848 2.798509 2.206595 4.576064 4.674529 3.591261 3.457360 1.104442 3.528391 8.316162 6.937557 7.484106 7.737446 8.575318 7.438546 7.896623 6.378993 6.613556 2.510385 5.442966 3.524260 1.783971 1.793854 0.000000 5.548626 3.963916 6.565801 5.134271 7.293622 6.795920 7.573965 2.796590 2.206556 4.567921 4.676349 3.595396 3.448416 3.528446 1.104413 8.317129 7.486300 6.942092 6.373407 7.891629 6.608542 8.569276 7.735191 7.427848 2.511448 5.447443 3.510768 3.861689 3.805280 4.383151 0.000000 6.431428 4.807049 7.795121 6.281162 8.596833 8.186816 8.577124 3.513286 2.201595 5.528779 5.821454 4.561017 4.178513 2.795031 1.105828 9.648037 8.645951 8.376309 7.912675 9.293586 7.909245 9.638203 8.595331 8.322487 2.477073 6.640706 3.922614 3.176307 2.569635 3.805501 1.793867 0.000000 4.865877 4.876611 6.621356 5.186631 7.648127 6.849434 7.327588 2.842140 2.202927 4.188494 5.105136 4.126390 2.909453 2.840783 1.105414 8.627295 7.844246 7.534942 6.672210 7.944736 6.416904 8.358960 7.495927 6.938180 3.084168 6.078808 2.419001 2.675530 3.169259 3.861013 1.784120 1.786375 0.000000 0.989260 6.056482 3.919193 3.275117 5.439822 3.942004 3.940580 3.893378 4.903885 1.988020 4.393705 4.646813 2.479068 5.137002 5.131096 6.048006 5.859702 5.860761 4.448623 4.786543 3.117471 4.783378 4.449488 3.114662 5.901254 5.382689 2.259457 4.444179 6.101749 5.421083 5.406987 6.099008 4.439796 0.000000 6.114427 0.989509 5.814188 4.461237 5.934936 6.733744 6.733483 2.566885 2.567911 4.710149 3.232431 1.992000 3.959896 3.620099 3.627461 7.033387 5.630259 5.630981 6.452569 7.709186 7.011525 7.709784 6.453493 7.008659 1.802170 3.495532 4.707068 4.506850 4.124565 3.537846 3.552030 4.128278 4.514541 6.400741 0.000000 C13H20O2 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,5,6,7,13,11,9,8,4,12,10,3,2,1/E:(1,2)(3,4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35OOCC3CCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s1s4;s4;s2s8s11;s8s10;s9;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s14;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0594231 0.3514211 0.2992530 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= 8515 NPrTT= 42570 LenC2= 7882 LenP2D= 26050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.72D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.581489078324 -656.694005016563 -0.112515938239 -656.943287220600 -0.249282204037 -656.948640446336 -0.005353225737 -656.955413412808 -0.006772966472 -656.956375147648 -0.000961734840 -656.956407758722 -0.000032611074 -656.956412792925 -0.000005034202 -656.956436181213 -0.000023388289 -656.956436396050 -0.000000214836 -656.956436442645 -0.000000046595 -656.956436598281 -0.000000155636 -656.956436604355 -0.000000006074 -656.956436604508 -0.000000000153 -656.956436604552 -0.000000000044 -656.956436604553 0.000000000000 -656.956436605 16 6.535362965035e+02 -3.588532128879e+03 1.248735950188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123607. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 2.94D+02 1.02D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 7.81D+01 2.03D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 1.81D-01 4.16D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 3.95D-05 6.79D-04. 52 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 4.80D-09 7.95D-06. 5 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 4.67D-13 7.93D-08. 2 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 4.94D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.975 -0.773 148.714 0.001 -0.014 104.578 315.702 -13.999 303.759 0.023 -0.115 159.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2141.500S 2018-04-25T21:14:53.000+02:00 -18.78598 -18.78138 -9.95609 -9.95417 -9.92529 -9.91190 -9.90982 -9.90705 -9.90358 -9.89242 -9.89241 -9.89227 -9.87201 -9.86417 -9.86414 -0.96142 -0.95757 -0.77764 -0.74280 -0.71517 -0.66478 -0.65348 -0.62258 -0.60428 -0.59793 -0.57667 -0.55295 -0.51820 -0.50536 -0.48095 -0.45811 -0.42726 -0.40606 -0.39337 -0.38763 -0.38041 -0.37919 -0.37374 -0.36511 -0.35490 -0.34504 -0.34105 -0.32952 -0.32647 -0.31844 -0.31448 -0.30725 -0.30614 -0.29962 -0.29724 -0.29332 -0.27703 -0.27063 -0.26160 -0.24839 -0.21190 -0.17122 -0.03255 -0.00962 0.02386 0.03562 0.07777 0.09747 0.09865 0.10399 0.10806 0.11822 0.12370 0.13046 0.13395 0.14243 0.14528 0.16162 0.16322 0.17172 0.17318 0.17716 0.17940 0.18054 0.18363 0.19000 0.19006 0.20269 0.21103 0.21283 0.21657 0.22535 0.22760 0.24046 0.25558 0.25745 0.26867 0.27041 0.27302 0.29157 0.29507 0.30642 0.31053 0.31960 0.32102 0.32817 0.33506 0.33763 0.35767 0.37423 0.38225 0.38297 0.40093 0.40284 0.40697 0.40816 0.41343 0.42318 0.43410 0.43638 0.45658 0.45705 0.46571 0.47706 0.48093 0.49663 0.51792 0.53360 0.55988 0.56281 0.57397 0.60092 0.60379 0.61049 0.63664 0.66887 0.68909 0.71595 0.73688 0.74451 0.77095 0.78179 0.78948 0.84506 0.88053 0.88807 0.90947 0.93176 0.94485 0.96109 0.97931 0.99030 0.99398 1.02850 1.05978 1.06444 1.07394 1.08555 1.09693 1.09704 1.11013 1.12393 1.12721 1.14176 1.16764 1.17652 1.18788 1.18900 1.20223 1.21674 1.22383 1.27653 1.28007 1.30225 1.33332 1.36271 1.44186 1.49282 1.70468 1.79170 22.33160 22.54710 22.56096 22.59885 22.61485 22.64799 22.65382 22.66029 22.66847 22.70739 22.72433 22.74797 22.81929 41.52099 41.54954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.460664 -0.418338 0.179259 0.370084 -0.750648 -0.730288 -0.730404 0.538076 -0.212762 0.137637 -0.538169 -0.039237 -0.624832 -0.683381 -0.683603 0.216739 0.217152 0.217104 0.211013 0.200532 0.262787 0.200559 0.210911 0.263001 0.160458 0.274102 0.209871 0.213241 0.213615 0.231828 0.231984 0.213641 0.212886 0.348839 0.337007 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 O O C C C C C C C C C C C C C -0.111825 -0.081331 0.179259 0.370084 -0.099653 -0.055956 -0.055934 0.538076 -0.052303 0.137637 -0.264066 -0.039237 -0.414961 -0.024697 -0.025093 0.00000 -1.14632444e+00 -7.14679765e-01 1.08317954e-03 1.97974978e+02 -7.73024942e-01 1.48713901e+02 1.23248150e-03 -1.40021741e-02 1.04578227e+02 -11.7266 -9.8378 -0.0005 -0.0004 0.0005 7.4170 11.5649 58.6380 70.9526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5331 58.6342 70.9491 136.1227 153.0228 168.0503 203.6704 207.0177 215.5423 235.1967 242.3815 244.4154 279.1459 294.2051 312.6697 313.0648 314.8759 317.9372 327.0675 375.8985 379.6850 399.5098 448.7588 461.3652 474.7971 491.4888 522.8992 581.3941 617.0479 685.9005 711.6933 727.4976 776.7720 824.8631 838.5516 884.9775 891.9956 910.4010 921.2906 930.5719 948.1156 953.3435 998.4360 1019.5647 1032.2951 1080.0583 1099.6849 1116.1019 1136.8448 1143.9740 1181.2144 1205.0676 1205.3087 1216.9122 1258.2881 1278.7253 1283.7588 1301.0207 1327.9123 1370.3411 1370.3956 1378.8868 1386.7057 1397.6637 1399.3679 1419.6735 1455.3145 1464.1861 1467.6091 1470.2147 1474.5249 1477.8127 1478.8380 1483.8532 1488.2911 1504.0176 1508.3041 1581.7207 1633.9885 2920.6310 2971.7729 2973.7015 2977.9519 2978.7431 2980.7066 3060.4091 3063.7537 3071.0024 3071.1453 3074.1034 3076.9319 3082.0904 3085.7345 3092.5109 3105.1496 3109.1389 3181.1973 3566.0101 3573.6772 2.6870 3.4064 3.4516 3.2920 3.1384 2.8550 1.1562 1.0950 2.3784 1.1358 2.9084 1.2266 2.9560 2.2649 3.5082 2.2591 1.4417 1.1679 1.1552 2.4267 2.8561 2.7473 3.0719 5.4033 2.8710 5.0183 2.9130 3.6211 3.5931 7.4891 5.6910 2.9881 4.4842 2.7016 1.5962 2.6172 1.4877 1.1601 1.6860 1.6768 1.2134 1.4582 2.8730 1.4192 1.3816 1.6071 2.4010 2.4325 1.7968 1.3563 2.5057 1.4189 2.9678 2.6909 2.1812 1.3767 1.6347 4.0077 1.8812 1.1830 1.2041 1.1923 2.4355 1.2811 1.3817 3.4487 1.0481 1.0457 1.0507 1.0962 1.0483 1.0622 1.0505 1.0812 1.0516 1.1258 2.3810 6.8514 7.0975 1.0813 1.0352 1.0364 1.0349 1.0370 1.0354 1.1001 1.0993 1.1000 1.0998 1.0985 1.0993 1.1005 1.0993 1.0903 1.0983 1.0975 1.0901 1.0652 1.0659 0.0000 0.0069 0.0102 0.0359 0.0433 0.0475 0.0283 0.0276 0.0651 0.0370 0.1007 0.0432 0.1357 0.1155 0.2021 0.1305 0.0842 0.0696 0.0728 0.2020 0.2426 0.2584 0.3645 0.6776 0.3813 0.7142 0.4693 0.7212 0.8060 2.0759 1.6984 0.9318 1.5941 1.0830 0.6613 1.2077 0.6974 0.5665 0.8432 0.8555 0.6427 0.7808 1.6874 0.8692 0.8675 1.1046 1.7107 1.7853 1.3682 1.0458 2.0598 1.2141 2.5403 2.3478 2.0348 1.3263 1.5873 3.9968 1.9545 1.3089 1.3324 1.3357 2.7593 1.4745 1.5942 4.0953 1.3079 1.3208 1.3334 1.3961 1.3429 1.3668 1.3536 1.4026 1.3724 1.5004 3.1915 10.0992 11.1649 5.4344 5.3863 5.3997 5.4076 5.4215 5.4202 6.0707 6.0797 6.1124 6.1118 6.1164 6.1322 6.1591 6.1670 6.1437 6.2395 6.2506 6.4997 7.9806 8.0206 0.2327 0.6431 0.0002 0.8749 0.2077 1.7473 0.0292 0.1018 2.3591 0.2220 0.8603 0.5709 1.5954 31.1754 2.3393 4.7574 3.6162 169.9154 12.8763 0.0360 0.7430 5.9524 1.2497 0.1942 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