Gaussian 09 GINC-KIMIK2026 CBGUSER 000250124 EM64L-G09RevD.01 10-Feb-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 248.14679999999987 0 1 AuxInfo=1/0/N:19,18,17,12,9,10,11,15,14,13,6,8,16,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:37OOOOO1C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s6;s8;s6;s9s10;s3;s4s13;s11;s3s5s15;s1;s2;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29742.inp" -scrdir="/scratch/" chk=000250124.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 000250124 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 16 16 16 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 15.9949146 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 7 17 8 18 13 16 14 19 16 7 9 11 8 10 12 20 12 21 15 22 23 14 24 25 26 27 16 28 29 30 31 32 33 34 35 36 37 1.3866 1.4568 1.3894 1.4557 1.4544 1.3839 1.4481 1.4386 1.211 1.4129 1.4064 1.4656 1.4124 1.3993 1.3961 1.0913 1.3976 1.09 1.3423 1.1053 1.0902 1.5296 1.1081 1.1028 1.1037 1.1044 1.4708 1.0923 1.0957 1.0935 1.0961 1.0959 1.0933 1.0954 1.094 1.0938 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 14 7 7 9 1 1 6 2 2 7 6 6 12 8 8 12 6 6 15 9 9 10 3 3 3 14 14 24 4 4 4 13 13 26 11 11 16 3 3 5 1 1 1 29 29 30 2 2 2 32 32 33 4 4 4 35 35 36 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 16 19 9 11 11 6 8 8 7 10 10 12 20 20 12 21 21 15 22 22 10 23 23 14 24 25 24 25 25 13 26 27 26 27 27 16 28 28 5 15 15 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 114.3506 113.8638 117.6095 113.3227 118.3535 118.8154 122.8282 116.9296 122.6441 120.2568 122.6146 116.7913 120.4344 121.0427 119.3815 119.5732 119.2507 119.3168 121.4325 124.8149 114.6672 120.5157 120.6251 119.8005 119.5723 109.5041 102.0915 109.3721 111.7614 112.7856 110.7762 102.8576 110.3447 109.3158 112.471 111.7068 109.9216 120.7751 123.9076 115.3169 121.3051 108.5471 130.1478 101.9765 108.9958 110.9174 111.3886 111.783 111.3848 110.7362 109.2153 102.1023 111.3551 111.7191 111.3347 110.6952 110.6472 102.4525 111.2985 110.7071 110.7235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 7 18 18 8 8 8 16 16 16 13 13 19 19 19 14 14 14 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 2 2 7 7 6 6 20 20 8 8 21 21 6 6 22 22 3 3 3 24 24 24 25 25 25 11 11 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 7 7 17 17 17 8 8 18 18 18 13 13 13 16 16 14 14 14 19 19 19 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 6 8 29 30 31 7 10 32 33 34 14 24 25 5 15 13 26 27 35 36 37 1 8 1 8 12 20 12 20 15 22 15 22 2 10 2 10 12 21 12 21 10 23 10 23 9 23 9 23 16 28 16 28 4 26 27 4 26 27 4 26 27 3 5 3 5 121.6454 -63.0815 173.032 -69.1088 53.8758 -66.6794 117.901 55.323 -67.6535 174.3919 75.717 -165.7208 -48.3427 -1.4685 178.5131 173.2755 53.0923 -67.9083 -61.9411 61.927 179.9916 176.7985 1.4062 -3.8012 -179.1934 0.3372 179.7329 -179.0376 0.3581 169.5622 -9.9061 -11.0657 169.4659 7.5536 -177.1888 -177.3257 -2.0682 176.4745 -3.5084 0.9489 -179.0339 -1.459 179.0841 179.1464 -0.3105 0.8022 -179.7396 -179.2153 0.2428 179.4987 -0.7161 -1.0621 178.7231 146.65 -94.6437 29.518 34.2748 152.9811 -82.8572 -91.3131 27.3932 151.5549 178.4949 -1.5256 -1.3079 178.6716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 222 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= 9120 LenP2D= 28738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.79D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00422 0.00847 0.00942 0.00992 0.01094 0.01148 0.01181 0.01743 0.01816 0.01904 0.01933 0.01968 0.02001 0.02034 0.02064 0.02069 0.02109 0.02111 0.02129 0.02134 0.02802 0.03577 0.05157 0.05553 0.05698 0.05913 0.06023 0.09954 0.10052 0.10091 0.10508 0.10602 0.10679 0.10801 0.11412 0.12823 0.13621 0.15213 0.15936 0.15985 0.15997 0.15999 0.15999 0.16000 0.16001 0.16005 0.16012 0.16029 0.16125 0.16197 0.16788 0.20422 0.21996 0.22067 0.22110 0.22440 0.23431 0.24123 0.24410 0.24901 0.24934 0.24992 0.25057 0.25267 0.25530 0.29031 0.29715 0.32740 0.33028 0.33114 0.33331 0.33349 0.33471 0.33883 0.33997 0.34128 0.34177 0.34214 0.34282 0.34368 0.34423 0.34451 0.34566 0.34673 0.34802 0.34816 0.35756 0.36404 0.37456 0.38220 0.38677 0.39474 0.40672 0.41678 0.43486 0.45184 0.45593 0.46028 0.46698 0.46996 0.48475 0.51315 0.56449 0.87420 RFO step: Lambda=-3.37699530D-08. 1 2 0.00081297 0.00000047 0.00000027 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 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 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 2.66579 2.80588 2.67112 2.80307 2.80715 2.66721 2.76795 2.76104 2.37708 2.70308 2.69505 2.77254 2.69193 2.66355 2.65701 2.06860 2.67457 2.06836 2.58713 2.07396 2.06895 2.89759 2.07984 2.08435 2.09805 2.10187 2.78615 2.06803 2.07900 2.08973 2.08685 2.08718 2.09067 2.07949 2.09907 2.09996 2.08110 2.00971 2.00618 2.02753 1.95800 2.06290 2.07103 2.14918 2.07061 2.10940 2.10225 2.12493 2.06241 2.09494 2.11349 2.08380 2.08585 2.09307 2.06501 2.12503 2.21038 2.02361 2.04918 2.09855 2.09591 2.08863 1.92334 1.83266 1.91723 1.92713 1.92839 1.93303 1.84141 1.93639 1.93189 1.92808 1.92266 1.90307 2.10381 2.15560 2.02377 2.14448 1.91387 2.22482 1.83685 1.91736 1.93324 1.91927 1.93352 1.92202 1.93802 1.91937 1.83775 1.91807 1.93093 1.91838 1.94527 1.94590 1.85507 1.89830 1.90946 1.90915 2.03736 -1.15025 3.09235 -1.12541 1.00182 -1.13645 2.05094 1.01575 -1.11102 3.10627 1.47907 -2.72875 -0.64954 -0.01326 3.12235 3.10374 1.01531 -1.09990 -1.05832 1.06662 -3.13746 3.12606 0.03030 -0.02855 -3.12431 0.01032 3.14151 -3.11763 0.01356 -3.12685 0.01916 0.00105 -3.13613 0.04210 3.13706 3.13683 -0.05140 3.12804 -0.02592 0.03143 -3.12253 -0.03020 3.12659 3.12181 -0.00458 0.00906 3.13552 -3.11972 0.00673 3.13665 -0.00303 -0.00942 3.13409 2.97660 -1.21268 0.89093 0.95989 3.05380 -1.12578 -1.18460 0.90931 3.01292 3.13374 -0.01418 -0.00963 3.12563 0.00003 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00005 0.00000 0.00002 -0.00002 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 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00001 0.00005 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00009 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00004 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 0.00009 0.00016 0.00012 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00010 -0.00011 -0.00003 -0.00014 0.00014 0.00003 0.00006 -0.00003 -0.00003 0.00011 -0.00016 0.00004 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00006 0.00004 0.00001 0.00004 -0.00004 -0.00007 0.00002 0.00004 -0.00002 0.00002 0.00004 -0.00004 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00035 0.00026 -0.00014 -0.00016 -0.00010 0.00029 0.00034 -0.00034 -0.00040 -0.00036 0.00035 0.00017 0.00013 -0.00003 -0.00001 0.00066 0.00050 0.00049 -0.00006 -0.00005 -0.00005 -0.00011 -0.00002 -0.00011 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00059 -0.00057 -0.00059 -0.00056 0.00018 0.00013 0.00009 0.00004 -0.00009 -0.00006 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00007 -0.00009 -0.00010 -0.00011 -0.00060 -0.00054 -0.00052 -0.00044 -0.00038 -0.00036 -0.00048 -0.00042 -0.00040 0.00004 0.00006 0.00005 0.00007 0.00005 0.00006 -0.00001 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00007 0.00009 0.00000 0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 0.00007 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00006 -0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00012 0.00012 0.00009 0.00029 0.00022 -0.00017 -0.00014 -0.00015 -0.00028 -0.00024 -0.00027 -0.00001 -0.00001 0.00029 0.00029 0.00034 0.00001 0.00001 0.00002 0.00013 0.00014 0.00004 0.00004 -0.00012 -0.00007 -0.00002 0.00003 -0.00044 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0.00005 -0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00004 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00003 0.00035 0.00026 -0.00001 -0.00004 -0.00001 0.00058 0.00056 -0.00051 -0.00054 -0.00051 0.00008 -0.00007 -0.00015 -0.00004 -0.00001 0.00094 0.00079 0.00083 -0.00005 -0.00004 -0.00002 0.00002 0.00011 -0.00007 0.00002 -0.00011 -0.00006 -0.00002 0.00003 -0.00104 -0.00091 -0.00113 -0.00100 0.00002 0.00003 -0.00008 -0.00007 0.00003 0.00002 0.00001 0.00000 0.00007 -0.00001 0.00002 -0.00006 -0.00001 0.00006 0.00000 0.00007 -0.00004 -0.00012 -0.00017 -0.00025 -0.00037 -0.00035 -0.00029 -0.00017 -0.00016 -0.00009 -0.00029 -0.00027 -0.00021 0.00000 0.00003 0.00007 0.00009 2.66587 2.80596 2.67111 2.80312 2.80722 2.66723 2.76794 2.76104 2.37708 2.70309 2.69508 2.77247 2.69192 2.66354 2.65693 2.06860 2.67457 2.06834 2.58715 2.07398 2.06894 2.89757 2.07986 2.08434 2.09800 2.10188 2.78602 2.06802 2.07901 2.08967 2.08681 2.08714 2.09062 2.07950 2.09902 2.09991 2.08109 2.00969 2.00628 2.02762 1.95822 2.06289 2.07111 2.14911 2.07058 2.10942 2.10226 2.12504 2.06232 2.09492 2.11349 2.08380 2.08585 2.09309 2.06502 2.12501 2.21038 2.02366 2.04914 2.09856 2.09590 2.08862 1.92341 1.83250 1.91717 1.92706 1.92856 1.93307 1.84143 1.93633 1.93186 1.92823 1.92257 1.90309 2.10386 2.15553 2.02380 2.14441 1.91386 2.22490 1.83689 1.91733 1.93329 1.91925 1.93347 1.92204 1.93805 1.91931 1.83779 1.91811 1.93089 1.91835 1.94526 1.94587 1.85507 1.89834 1.90944 1.90918 2.03772 -1.15000 3.09234 -1.12544 1.00181 -1.13587 2.05150 1.01524 -1.11157 3.10576 1.47915 -2.72882 -0.64968 -0.01330 3.12234 3.10468 1.01610 -1.09907 -1.05837 1.06658 -3.13748 3.12608 0.03041 -0.02862 -3.12429 0.01021 3.14145 -3.11765 0.01359 -3.12788 0.01825 -0.00008 -3.13714 0.04211 3.13709 3.13675 -0.05146 3.12807 -0.02590 0.03144 -3.12253 -0.03013 3.12659 3.12183 -0.00464 0.00905 3.13558 -3.11972 0.00681 3.13660 -0.00315 -0.00959 3.13385 2.97623 -1.21303 0.89064 0.95972 3.05364 -1.12587 -1.18489 0.90904 3.01271 3.13375 -0.01416 -0.00956 3.12573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.003243 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.650060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 7 17 8 18 13 16 14 19 16 7 9 11 8 10 12 20 12 21 15 22 23 14 24 25 26 27 16 28 29 30 31 32 33 34 35 36 37 1.4107 1.4848 1.4135 1.4833 1.4855 1.4114 1.4647 1.4611 1.2579 1.4304 1.4262 1.4672 1.4245 1.4095 1.406 1.0947 1.4153 1.0945 1.369 1.0975 1.0948 1.5333 1.1006 1.103 1.1102 1.1123 1.4744 1.0944 1.1002 1.1058 1.1043 1.1045 1.1063 1.1004 1.1108 1.1113 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 13 14 7 7 9 1 1 6 2 2 7 6 6 12 8 8 12 6 6 15 9 9 10 3 3 3 14 14 24 4 4 4 13 13 26 11 11 16 3 3 5 1 1 1 29 29 30 2 2 2 32 32 33 4 4 4 35 35 36 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 16 19 9 11 11 6 8 8 7 10 10 12 20 20 12 21 21 15 22 22 10 23 23 14 24 25 24 25 25 13 26 27 26 27 27 16 28 28 5 15 15 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.1481 114.9457 116.169 112.1854 118.1954 118.6611 123.1391 118.637 120.86 120.45 121.7494 118.1674 120.0312 121.094 119.393 119.5103 119.9243 118.3164 121.7553 126.6454 115.9446 117.4095 120.2383 120.0865 119.6695 110.1993 105.0035 109.8493 110.4165 110.4885 110.7546 105.5051 110.9472 110.6891 110.4708 110.1603 109.0376 120.5395 123.507 115.9535 122.8696 109.6567 127.4726 105.2436 109.8568 110.7667 109.9663 110.7826 110.1238 111.0401 109.9716 105.2951 109.8975 110.6344 109.9151 111.4557 111.492 106.2879 108.7647 109.4041 109.3862 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 7 7 7 18 18 8 8 8 16 16 16 13 13 19 19 19 14 14 14 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 2 2 7 7 6 6 20 20 8 8 21 21 6 6 22 22 3 3 3 24 24 24 25 25 25 11 11 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 7 7 17 17 17 8 8 18 18 18 13 13 13 16 16 14 14 14 19 19 19 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 6 8 29 30 31 7 10 32 33 34 14 24 25 5 15 13 26 27 35 36 37 1 8 1 8 12 20 12 20 15 22 15 22 2 10 2 10 12 21 12 21 10 23 10 23 9 23 9 23 16 28 16 28 4 26 27 4 26 27 4 26 27 3 5 3 116.7324 -65.9047 177.1787 -64.4811 57.4001 -65.1139 117.5101 58.1983 -63.657 177.9761 84.7445 -156.3459 -37.2157 -0.7598 178.8973 177.831 58.1731 -63.0196 -60.6373 61.1127 -179.7631 179.1101 1.7359 -1.6356 -179.0098 0.5915 179.9953 -178.627 0.7768 -179.1552 1.0976 0.0599 -179.6872 2.4119 179.74 179.7272 -2.9448 179.2235 -1.4851 1.8007 -178.9079 -1.7303 179.1405 178.8666 -0.2627 0.5193 179.6522 -178.747 0.3859 179.7166 -0.1736 -0.5395 179.5703 170.5464 -69.4814 51.0464 54.9975 174.9698 -64.5024 -67.8726 52.0996 172.6275 179.5502 -0.8127 -0.5516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.14679999999987 AuxInfo=1/0/N:19,18,17,12,9,10,11,15,14,13,6,8,16,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:37OOOOO1C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s6;s8;s6;s9s10;s3;s4s13;s11;s3s5s15;s1;s2;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913271 0.000000 6.206471 8.477451 0.000000 9.045794 11.579690 3.545410 0.000000 4.944819 7.641888 2.263447 4.428649 0.000000 2.386120 3.737269 4.803983 8.093907 4.412757 0.000000 1.386646 2.457730 6.030398 9.166902 5.248698 1.412870 0.000000 2.455683 1.389380 7.243022 10.443928 6.634537 2.449879 1.412358 0.000000 3.667836 4.179790 5.122581 8.526225 5.301909 1.406366 2.421027 2.792640 0.000000 3.723552 2.375067 7.447293 10.769814 7.245577 2.833446 2.440266 1.399275 2.426987 0.000000 2.748967 4.935551 3.581199 6.778036 2.947300 1.465599 2.477961 3.779455 2.522033 4.298597 0.000000 4.182516 3.657822 6.498697 9.881791 6.663208 2.439652 2.797690 2.412966 1.396090 1.397596 3.797960 0.000000 7.336700 9.778532 1.454371 2.328677 2.699280 6.166865 7.322536 8.591526 6.564014 8.867908 4.850976 7.945495 0.000000 7.599199 10.155135 2.437315 1.448131 3.073093 6.720905 7.748879 9.043879 7.251330 9.433302 5.382457 8.616454 1.529639 0.000000 4.072829 6.169831 2.318013 5.675966 2.434417 2.489178 3.730326 4.928838 3.003500 5.201575 1.342281 4.396109 3.684753 4.351345 0.000000 4.931082 7.369512 1.383895 4.426785 1.210982 3.831413 4.914256 6.218070 4.469571 6.620600 2.446456 5.862242 2.428147 3.082830 1.470771 0.000000 1.456812 3.033014 7.168786 9.993422 5.678320 3.464783 2.389753 3.050345 4.653729 4.361341 3.791155 5.009258 8.210583 8.558887 5.110360 5.839367 0.000000 3.084635 1.455697 8.858908 11.691415 7.897641 4.384810 3.072242 2.384513 4.999491 3.419878 5.398522 4.618327 10.100418 10.261878 6.629887 7.721699 3.368723 0.000000 9.756302 12.343691 4.773986 1.438551 5.338337 9.025420 9.995857 11.277702 9.540888 11.682564 7.713901 10.874432 3.666375 2.411646 6.717276 5.484980 10.726444 12.302281 0.000000 4.544514 5.270723 4.508291 7.928109 5.124621 2.162130 3.411970 3.883878 1.091307 3.410971 2.750676 2.154966 5.953101 6.747598 2.712191 4.124527 5.550354 6.064190 9.015627 0.000000 4.605087 2.576437 8.500638 11.821654 8.335117 3.923326 3.422632 2.153962 3.421984 1.089966 5.388289 2.174883 9.930018 10.495834 6.276007 7.703841 5.088481 3.601118 12.726927 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1.17433 0.81397 0.75039 0.55922 0.93742 0.85601 0.83889 0.14140 0.14362 0.18641 1.17436 0.81402 0.75363 0.54455 0.94652 0.85159 0.83220 0.15474 0.14655 0.14180 1.17441 0.81388 0.75957 0.54056 0.92231 0.90401 0.77782 -0.01598 0.16920 0.18846 1.17436 0.81409 0.75266 0.52260 0.91447 0.87179 0.84236 -0.03678 0.18927 0.18720 1.17441 0.81410 0.75365 0.60942 0.70739 0.96447 0.91975 0.06610 0.18237 0.11664 1.17441 0.81420 0.75120 0.59687 0.72222 0.96319 0.91195 0.02036 0.21669 0.09619 1.17431 0.81398 0.74918 0.55500 0.90836 0.90579 0.82890 0.05511 0.15513 0.21605 1.17453 0.81389 0.80377 0.21349 0.88753 0.83589 0.76958 0.07077 0.09389 0.13276 1.17433 0.81427 0.74888 0.69391 0.93039 0.74526 0.97321 0.16689 0.08361 0.20816 1.17433 0.81428 0.74890 0.69054 0.98877 0.97733 0.68281 0.19763 0.20929 0.05424 1.17433 0.81433 0.75225 0.64759 0.89712 0.96361 0.79186 0.17099 0.19102 0.09778 0.51873 0.24280 0.51287 0.22804 0.50374 0.21393 0.51788 0.24891 0.50875 0.25072 0.51241 0.25528 0.51555 0.25676 0.51534 0.27827 0.51308 0.23580 0.51606 0.25039 0.51765 0.25200 0.51270 0.22524 0.51418 0.23054 0.51800 0.25473 0.51643 0.25230 0.51900 0.27466 0.51939 0.27661 0.51571 0.25199 2.2870 -0.7335 -1.5716 2.8702 -102.9383 -107.5908 -106.4525 1.6768 3.1840 -2.8309 2.7223 -1.9303 -0.7920 1.6768 3.1840 -2.8309 17.8090 27.4169 -102.5807 45.8843 2.6809 -133.9199 12.3409 -0.2706 -25.5507 -19.6229 -10295.2643 -851.2496 -912.6676 -49.0759 295.0513 66.0263 153.8630 -28.2232 170.0307 -1855.1851 -1750.2995 -256.4081 47.3714 28.4756 -10.4407 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 0 248.14679999999987 AuxInfo=1/0/N:19,18,17,12,9,10,11,15,14,13,6,8,16,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:37OOOOO1C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s6;s8;s6;s9s10;s3;s4s13;s11;s3s5s15;s1;s2;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892353 0.000000 6.329031 8.601381 0.000000 9.204194 11.782321 3.709526 0.000000 4.907113 7.606492 2.345543 4.423554 0.000000 2.443400 3.781572 4.892727 8.281989 4.407048 0.000000 1.410676 2.479167 6.125895 9.342314 5.213380 1.430406 0.000000 2.465921 1.413498 7.365085 10.671003 6.618563 2.478016 1.424508 0.000000 3.735643 4.239507 5.243315 8.792695 5.351692 1.426157 2.451058 2.826554 0.000000 3.748780 2.421893 7.579827 11.048098 7.258656 2.855550 2.454709 1.409488 2.446293 0.000000 2.810842 4.971375 3.645067 6.907957 2.940911 1.467167 2.492343 3.805752 2.544451 4.322058 0.000000 4.239290 3.722627 6.634963 10.183882 6.711973 2.466172 2.828725 2.445424 1.406029 1.415320 3.826825 0.000000 7.423040 9.880154 1.485480 2.386914 2.763183 6.257399 7.403170 8.703773 6.708083 9.008161 4.913747 8.105607 0.000000 7.899130 10.399417 2.476031 1.464735 3.297693 6.876848 7.960744 9.265156 7.373888 9.618024 5.535248 8.758734 1.533339 0.000000 4.173076 6.255712 2.359214 5.836773 2.452076 2.534681 3.789739 5.005925 3.065436 5.276539 1.369048 4.469104 3.738075 4.460264 0.000000 4.995359 7.424549 1.411425 4.509250 1.257895 3.866703 4.950413 6.274079 4.536974 6.686018 2.469690 5.938272 2.459288 3.208948 1.474369 0.000000 1.484805 3.100056 7.171528 10.015310 5.601150 3.512582 2.444356 3.105760 4.707043 4.405182 3.830597 5.062625 8.175034 8.799702 5.127748 5.826957 0.000000 3.090124 1.483323 9.019561 11.914288 7.830466 4.432547 3.111561 2.442705 5.064181 3.494386 5.430099 4.697517 10.222250 10.541858 6.741283 7.785185 3.506356 0.000000 9.967763 12.548659 4.892676 1.461082 5.386335 9.171787 10.168728 11.484866 9.711093 11.898370 7.824016 11.077520 3.727697 2.428257 6.839907 5.566133 10.859818 12.529308 0.000000 4.620943 5.333917 4.638853 8.220355 5.213573 2.182800 3.445185 3.921100 1.094657 3.434643 2.779129 2.165980 6.124142 6.824811 2.772647 4.207065 5.602721 6.126685 9.173093 0.000000 4.619000 2.611393 8.644890 12.123073 8.351121 3.949802 3.435644 2.155970 3.448068 1.094529 5.415952 2.198111 10.083328 10.688273 6.358307 7.776299 5.125075 3.671885 12.960604 4.351549 0.000000 2.370922 5.004915 4.009563 6.882579 2.602187 2.183119 2.647098 4.069093 3.491902 4.881704 1.097495 4.649138 5.052783 5.582872 2.112381 2.640068 3.293429 5.286812 7.737553 3.856771 5.949709 0.000000 5.334116 4.596303 7.131854 10.697482 7.502465 3.456322 3.923534 3.434976 2.172323 2.176199 4.713448 1.094839 8.616798 9.286515 5.143836 6.614103 6.124384 5.582483 11.600654 2.494096 2.533395 5.619221 0.000000 8.283928 10.623145 2.065060 2.591639 3.776062 6.921914 8.147911 9.391985 7.199135 9.572176 5.666779 8.565117 1.100604 2.177124 4.397631 3.305703 9.006439 11.058135 3.989191 6.493297 10.624183 5.931681 8.965942 0.000000 7.281508 9.874974 2.129769 2.702155 2.467413 6.410379 7.428895 8.782773 7.031951 9.218786 5.000494 8.429961 1.102992 2.179832 4.001899 2.598161 7.867236 10.219511 4.048366 6.571007 10.305498 4.943915 9.029288 1.813364 0.000000 7.281496 9.873978 2.817071 2.130926 2.813912 6.548777 7.493232 8.829585 7.218969 9.317048 5.176889 8.592604 2.185063 1.110239 4.315052 3.045008 8.196117 9.894344 2.692631 6.818366 10.391427 5.048818 9.221764 3.098200 2.480831 0.000000 8.135055 10.455425 2.665784 2.129257 3.923842 6.884312 8.043811 9.265920 7.209030 9.490936 5.668909 8.549206 2.182620 1.112261 4.532758 3.547286 9.164946 10.587517 2.727813 6.572696 10.529682 5.879988 8.983729 2.553373 3.098407 1.809797 0.000000 4.925455 6.633280 2.452524 6.072325 3.364523 2.861140 4.265865 5.284798 2.849664 5.262588 2.173952 4.213744 3.937448 4.706581 1.094357 2.187153 5.899697 7.224524 7.101406 2.187907 6.293523 3.114866 4.679793 4.364231 4.414999 4.779134 4.574539 0.000000 2.067361 3.882666 7.519431 10.041130 5.680615 4.341697 3.331457 4.052569 5.634645 5.406998 4.403415 6.071682 8.375957 8.900156 5.653946 6.128288 1.100161 3.938834 10.806967 6.487674 6.108482 3.635365 7.149301 9.275505 7.974515 8.198049 9.348250 6.539643 0.000000 2.131425 3.781439 6.741518 9.680754 5.272184 3.484183 2.760288 3.535039 4.615635 4.639756 3.649408 5.087967 7.720918 8.512011 4.808940 5.457613 1.105838 4.456334 10.641024 5.397404 5.414635 3.189097 6.100424 8.479749 7.354951 8.007278 8.933867 5.553502 1.806679 0.000000 2.141706 2.416235 8.091377 11.053368 6.646765 3.990601 2.721359 2.837582 4.976324 4.111143 4.621523 5.023312 9.165330 9.806373 5.942882 6.781129 1.104314 2.975930 11.899453 5.967502 4.627847 4.242162 6.032920 9.963501 8.898076 9.222403 10.117202 6.604665 1.814395 1.811819 0.000000 2.409720 2.143952 8.408149 11.114843 7.032037 4.152837 2.853970 2.728262 5.048377 3.982612 4.893947 4.989170 9.522641 9.779343 6.220505 7.117139 2.963567 1.104491 11.689484 6.063255 4.408454 4.572932 5.973602 10.415766 9.467677 9.066923 9.888099 6.836185 3.194632 4.002344 2.740836 0.000000 3.751023 2.131959 9.188280 12.057133 8.179469 4.645537 3.522297 2.753116 5.072221 3.470122 5.707480 4.598355 10.429724 10.652536 6.931191 8.033306 4.444170 1.106336 12.603057 6.081580 3.539218 5.694851 5.370967 11.247282 10.536456 10.023212 10.586829 7.309415 4.899441 5.353593 4.007682 1.809869 0.000000 3.890914 2.066962 10.022337 12.875683 8.726900 5.442051 4.068161 3.332274 6.073820 4.319950 6.415742 5.619150 11.194902 11.526975 7.751140 8.755638 3.962129 1.100421 13.483902 7.151948 4.305632 6.195318 6.456444 12.044434 11.133972 10.848418 11.614377 8.263170 4.252122 4.935171 3.233954 1.813133 1.806734 0.000000 9.553103 12.189647 5.136473 2.134451 5.161962 9.003162 9.879849 11.211352 9.671556 11.734353 7.646381 11.025490 4.087500 2.718814 6.817803 5.538703 10.439820 12.060239 1.110781 9.245765 12.795583 7.428496 11.628655 4.598024 4.256283 2.507330 3.134196 7.223071 10.294362 10.303712 11.488022 11.168143 12.148365 12.977545 0.000000 10.229733 12.676774 5.081419 2.135262 5.858659 9.266410 10.317391 11.571590 9.682548 11.888393 8.004473 11.009488 4.115097 2.723310 6.977892 5.850883 11.233126 12.638846 1.111253 9.086595 12.923284 8.030740 11.459787 4.287340 4.675146 3.082483 2.550540 7.112010 11.245395 11.062039 12.234871 11.846264 12.617114 13.628227 1.806339 0.000000 10.929875 13.555586 5.744652 2.061580 6.240622 10.167512 11.163807 12.497366 10.711045 12.920164 8.794975 12.088406 4.447867 3.349749 7.792845 6.470746 11.756338 13.552784 1.101269 10.153663 13.988829 8.683026 12.603270 4.545082 4.644738 3.682429 3.706914 8.046086 11.671132 11.493385 12.812855 12.697417 13.656859 14.493103 1.805392 1.805578 0.000000 0.8955128 0.1131085 0.1060867 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 213 214 214 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 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= 9029 LenP2D= 28435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.09D-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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -918.876200417225 -918.883749757115 -0.007549339890 -919.067181339560 -0.183431582444 -919.108226863217 -0.041045523657 -919.167611777586 -0.059384914370 -919.171721383339 -0.004109605753 -919.172101988233 -0.000380604894 -919.172235019292 -0.000133031059 -919.172242464739 -0.000007445446 -919.172333240560 -0.000090775821 -919.172333275247 -0.000000034687 -919.172333477917 -0.000000202671 -919.172333570014 -0.000000092096 -919.172333578442 -0.000000008428 -919.172333578862 -0.000000000421 -919.172333578906 -0.000000000044 -919.172333578940 -0.000000000034 -919.172333579 17 9.158866233977e+02 -4.882765893263e+03 1.681070111652e+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. 8.99765223e-01 -2.88566966e-01 -6.18306255e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 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 -0.002059389 -0.002370229 -0.008636275 0.006640306 0.005727926 0.004529875 0.006430097 -0.019583533 0.014224293 -0.003442266 0.000080984 0.010546016 -0.004565367 0.064027617 -0.033386317 -0.007048009 0.001284847 -0.001445209 -0.002820295 -0.008227827 0.001292440 0.001412458 -0.001397661 0.009489845 -0.005507045 -0.007072691 0.006449938 0.003331724 -0.000885305 0.001380003 0.023538233 0.011850278 -0.008411420 -0.002343296 -0.010211456 0.008071619 0.001124652 -0.002922412 0.003627091 -0.009330067 0.002244156 0.006732780 -0.017717609 -0.003886427 0.005156407 0.011075957 -0.048564066 0.025064460 -0.001591726 0.006757492 -0.010023753 0.008927274 0.007056883 -0.002174715 -0.008845309 -0.002107442 0.010925486 -0.001059684 -0.000788620 0.001975234 0.003086432 0.000414062 -0.000588203 -0.004354789 -0.005389866 0.001957310 0.000231557 -0.002740471 0.002108445 -0.004026675 0.004594038 -0.007247319 -0.002580398 0.001131543 -0.001446776 0.003882424 0.002443463 -0.001474060 0.006163554 -0.002346488 -0.000420691 0.000319723 -0.001006560 -0.000244748 0.003400358 0.008722851 0.000790720 -0.000349838 0.005938552 0.006156880 0.004829944 0.002376309 0.001341142 -0.003424536 0.001129751 -0.005506029 0.000299751 -0.006740540 -0.005693249 0.001740160 -0.000134106 -0.009443705 -0.000927479 0.007259429 -0.008504603 0.001205017 -0.006184268 -0.009683429 -0.005645843 -0.000480216 -0.007489483 0.064027617 0.010645371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.188686075554 -919.188703777648 -0.000017702094 -919.188703839078 -0.000000061430 -919.188703874103 -0.000000035026 -919.188703930377 -0.000000056274 -919.188703937648 -0.000000007271 -919.188703937957 -0.000000000310 -919.188703937964 -0.000000000007 -919.188703937992 -0.000000000028 -919.188703938 9 9.148407434201e+02 -4.842743247529e+03 1.661747546994e+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. (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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799213 -18.792281 -18.789179 -18.761977 -18.750375 -10.020718 -9.974023 -9.971200 -9.947676 -9.946751 -9.946545 -9.941272 -9.934727 -9.932404 -9.924149 -9.919858 -9.919335 -9.918791 -9.916322 -0.996048 -0.974846 -0.953325 -0.931373 -0.919404 -0.791436 -0.738050 -0.702206 -0.692160 -0.680312 -0.642290 -0.623764 -0.621189 -0.591662 -0.561268 -0.545246 -0.526469 -0.487958 -0.477792 -0.467890 -0.451964 -0.439689 -0.434497 -0.424469 -0.419473 -0.419049 -0.407912 -0.405517 -0.399328 -0.389470 -0.386192 -0.384650 -0.376790 -0.370168 -0.360666 -0.346706 -0.341347 -0.340427 -0.328112 -0.324261 -0.309464 -0.297306 -0.291508 -0.273971 -0.267598 -0.260264 -0.248126 -0.228354 -0.222882 -0.212334 -0.209848 -0.202950 -0.102287 -0.047068 -0.025440 0.021456 0.028458 0.036012 0.048440 0.083122 0.091158 0.095560 0.096025 0.108422 0.114170 0.116591 0.122434 0.127616 0.132727 0.137962 0.149284 0.153581 0.156765 0.159414 0.160568 0.166088 0.172368 0.175422 0.176967 0.182076 0.184705 0.190769 0.206048 0.215704 0.220546 0.224355 0.229731 0.234985 0.241464 0.242448 0.242972 0.259282 0.262206 0.264859 0.277495 0.286280 0.290488 0.298683 0.302922 0.306612 0.315852 0.321475 0.324893 0.330680 0.332744 0.337113 0.339716 0.349176 0.352922 0.370603 0.372807 0.382978 0.386111 0.395741 0.399878 0.404875 0.412635 0.427774 0.433336 0.440887 0.452142 0.454525 0.479458 0.490738 0.495833 0.507628 0.530537 0.548076 0.555966 0.560946 0.574504 0.615301 0.617452 0.641699 0.680196 0.696981 0.717034 0.729636 0.733442 0.749574 0.775014 0.788556 0.801594 0.812828 0.821337 0.829004 0.840977 0.848866 0.863151 0.882433 0.898461 0.899123 0.917905 0.927191 0.946018 0.955158 0.963400 0.973543 0.978371 0.981277 1.008508 1.014344 1.044073 1.059796 1.069951 1.074291 1.094989 1.112580 1.114218 1.132140 1.134795 1.140545 1.166225 1.170725 1.180517 1.193471 1.201450 1.208448 1.272352 1.286896 1.364596 1.396988 1.457479 1.661383 1.705117 1.714922 1.747426 1.769504 22.262381 22.429983 22.480866 22.507223 22.525263 22.526820 22.533325 22.558634 22.596684 22.608211 22.649721 22.703240 22.739521 22.777133 41.518284 41.520725 41.540793 41.557631 41.558408 29.115920 29.117437 29.117548 29.118663 29.117249 15.956901 15.954965 15.955509 15.958487 15.958080 15.958570 15.958899 15.959006 15.953709 15.953902 15.954241 15.955218 15.954659 15.953584 2.475879 2.430605 2.619196 2.498671 2.804133 1.567664 1.608109 1.650029 1.712524 1.676380 1.644136 1.664253 1.662368 1.626351 1.643693 1.582709 1.592806 1.617773 1.400187 1.404732 1.632996 1.318448 1.546754 1.433754 1.270373 1.318298 1.247888 1.429403 1.528094 1.589276 1.281841 1.497590 1.423153 1.359238 1.324500 1.221205 1.421761 1.401161 1.496501 1.453915 1.720959 1.736794 1.969637 1.457177 2.119446 1.975063 2.326794 2.109732 2.411244 1.775795 1.597447 2.169388 1.635023 1.614980 1.812398 1.978689 2.016962 1.910303 1.953895 1.578663 1.536525 1.366797 1.478377 1.469584 1.618850 1.670473 1.383530 1.452935 1.361081 1.236803 1.387751 1.435240 1.598744 1.193201 1.232422 1.521328 1.401579 1.253236 1.133636 1.873931 1.866894 1.600470 1.666391 1.263742 1.398034 1.369076 1.618653 1.281549 1.599503 1.350843 1.216633 1.449312 1.613810 1.420809 1.596919 1.477470 2.000589 1.859313 1.509997 2.009431 1.581366 1.937987 1.829445 1.598591 1.795390 1.726948 2.120803 1.553441 1.451910 1.746721 1.734722 1.685880 1.735622 2.150234 2.324326 1.742793 1.838865 1.968439 2.160135 1.829734 2.112532 2.026083 1.782480 2.050955 2.449771 1.797467 2.024738 2.135899 2.087626 2.143907 2.705809 2.749064 2.632573 2.267524 2.773609 2.195907 2.711018 2.510934 2.597872 2.500555 2.513086 2.461966 2.706984 2.757027 2.698900 2.705821 2.606420 2.786494 2.956350 3.026287 2.911144 2.918958 2.841680 2.874808 2.824212 2.806652 2.676021 2.830678 2.824431 2.803347 2.779760 2.895064 2.633157 2.633429 2.636379 2.806309 2.780325 2.611763 2.675386 2.740517 2.659500 2.888705 2.784404 2.750088 2.680685 2.705415 2.859414 2.649104 3.001198 2.915890 2.937584 2.859242 2.898819 5.159566 5.138304 5.406305 5.407759 5.202938 57.408385 57.406767 57.398558 57.391610 57.394528 57.397946 57.402479 57.405522 57.382043 57.400248 57.396090 57.400369 57.396380 57.381465 105.847605 105.848907 105.842611 105.840596 105.840483 9.148407434201D+02 PT2845.100S 2018-02-10T21:06:28.000+01:00 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 36 37 O O O O O 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 -0.292720 -0.294994 -0.269080 -0.277348 -0.221941 0.373852 0.062511 0.205483 -0.401641 -0.359948 -0.234241 -0.232016 -0.308314 -0.267287 -0.361811 0.203890 -0.538921 -0.538123 -0.500878 0.238477 0.259081 0.282334 0.233207 0.240527 0.232311 0.227697 0.206392 0.251116 0.233544 0.230348 0.262059 0.255274 0.227266 0.231269 0.206334 0.203998 0.232293 0.00000 -10.02072 -9.97402 -9.97120 -9.94768 -9.94675 -9.94655 -9.94127 -9.93473 -9.93240 -9.92415 -9.91986 -9.91933 -9.91879 -9.91632 -0.99605 -0.97485 -0.95332 -0.93137 -0.91940 -0.79144 -0.73805 -0.70221 -0.69216 -0.68031 -0.64229 -0.62376 -0.62119 -0.59166 -0.56127 -0.54525 -0.52647 -0.48796 -0.47779 -0.46789 -0.45196 -0.43969 -0.43450 -0.42447 -0.41947 -0.41905 -0.40791 -0.40552 -0.39933 -0.38947 -0.38619 -0.38465 -0.37679 -0.37017 -0.36067 -0.34671 -0.34135 -0.34043 -0.32811 -0.32426 -0.30946 -0.29731 -0.29151 -0.27397 -0.26760 -0.26026 -0.24813 -0.22835 -0.22288 -0.21233 -0.20985 -0.20295 -0.10229 -0.04707 -0.02544 0.02146 0.02846 0.03601 0.04844 0.08312 0.09116 0.09556 0.09602 0.10842 0.11417 0.11659 0.12243 0.12762 0.13273 0.13796 0.14928 0.15358 0.15676 0.15941 0.16057 0.16609 0.17237 0.17542 0.17697 0.18208 0.18471 0.19077 0.20605 0.21570 0.22055 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0.25084 0.51232 0.25814 0.50931 0.23340 0.50950 0.23470 0.51264 0.26325 0.51383 0.25418 0.51227 0.28142 0.51242 0.28558 0.51393 0.25183 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 O O O 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 -0.304888 -0.304740 -0.280375 -0.277868 -0.253886 0.377051 0.068553 0.206470 -0.396845 -0.350557 -0.247989 -0.229505 -0.306418 -0.260757 -0.356069 0.220748 -0.527044 -0.528032 -0.495849 0.236178 0.255326 0.293962 0.232056 0.238160 0.242402 0.228897 0.198124 0.246025 0.235599 0.229539 0.257295 0.255793 0.224113 0.231984 0.206306 0.202000 0.234240 0.00000 9.19615450e-01 -6.87825013e-01 -4.25425290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3374 -1.7483 -1.0813 3.1128 -101.9683 -106.2807 -106.9561 8.0575 2.8566 -2.5434 3.1001 -1.2124 -1.8877 8.0575 2.8566 -2.5434 6.1612 25.8515 -101.5596 45.6912 -39.6923 -133.6250 14.2461 -0.7758 -19.5609 -20.6824 -10553.0860 -871.5685 -879.4200 236.3033 314.1681 116.1637 154.7327 -34.9415 174.4280 -1912.4293 -1784.6345 -263.0752 41.0134 22.1389 -6.0500 0 -919.1887039 5.115E-9 1.62E-5 2.3048191,-0.9013689,-1.4034502,5.9905207,2.1237896,-1.8909505 C01 [X(C14H18O5)] 0.9196154 -0.687825 -0.4254253 @ -0.000021910 -0.000007566 -0.000024537 0.000005662 -0.000023037 0.000019809 0.000028978 0.000015279 0.000006908 0.000010578 -0.000011479 -0.000029577 -0.000008167 0.000004447 -0.000000161 -0.000025945 0.000021335 -0.000022667 0.000023059 -0.000032392 0.000020449 -0.000016726 0.000016842 -0.000000576 0.000026800 -0.000014108 0.000023226 0.000015099 0.000006206 -0.000005719 0.000030963 -0.000019979 0.000017536 -0.000031945 0.000002156 -0.000007355 -0.000040288 0.000009481 -0.000033202 0.000026048 0.000019351 0.000010804 -0.000051843 0.000013850 -0.000011736 0.000043591 -0.000036129 0.000020065 0.000022005 0.000021390 0.000024637 -0.000010745 -0.000000117 -0.000023668 -0.000017257 -0.000009340 -0.000012018 -0.000000828 -0.000002696 -0.000004295 -0.000008947 -0.000001301 0.000000492 -0.000003307 0.000005063 0.000002114 -0.000000642 0.000000540 -0.000001423 0.000009646 -0.000012583 0.000006062 0.000003703 -0.000004006 0.000006914 -0.000015533 -0.000002673 0.000010555 -0.000006565 0.000001277 0.000001442 0.000006238 -0.000001465 -0.000005279 0.000003559 0.000005598 0.000004370 0.000005862 -0.000006510 -0.000013220 -0.000011600 0.000005758 -0.000001829 0.000012666 -0.000002245 0.000003714 0.000002975 0.000016518 0.000007216 -0.000002200 0.000001450 -0.000004661 -0.000006260 -0.000000065 0.000014483 0.000001045 0.000018425 0.000003581 0.000002231 0.000002725 -0.000002452 248.14679999999987 AuxInfo=1/0/N:19,18,17,12,9,10,11,15,14,13,6,8,16,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:37OOOOO1C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s6;s8;s6;s9s10;s3;s4s13;s11;s3s5s15;s1;s2;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000250124 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:19,18,17,12,9,10,11,15,14,13,6,8,16,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:37OOOOO1C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s6;s8;s6;s9s10;s3;s4s13;s11;s3s5s15;s1;s2;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30456.inp" -scrdir="/scratch/" chk=000250124-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 000250124 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 16 16 16 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 15.9949146 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 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| 0.000186 0.000033 0.083587 0.028354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008019e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.9662363755 226 528 226 71 71 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 0 248.14679999999987 AuxInfo=1/0/N:19,18,17,12,9,10,11,15,14,13,6,8,16,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:37OOOOO1C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s6;s8;s6;s9s10;s3;s4s13;s11;s3s5s15;s1;s2;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892354 0.000000 6.329031 8.601382 0.000000 9.204193 11.782321 3.709525 0.000000 4.907112 7.606492 2.345543 4.423554 0.000000 2.443400 3.781573 4.892726 8.281988 4.407047 0.000000 1.410676 2.479168 6.125895 9.342314 5.213379 1.430406 0.000000 2.465921 1.413499 7.365085 10.671002 6.618562 2.478016 1.424508 0.000000 3.735642 4.239507 5.243316 8.792695 5.351692 1.426157 2.451058 2.826553 0.000000 3.748780 2.421894 7.579827 11.048097 7.258656 2.855550 2.454709 1.409488 2.446292 0.000000 2.810841 4.971376 3.645067 6.907956 2.940910 1.467166 2.492343 3.805752 2.544451 4.322059 0.000000 4.239290 3.722627 6.634964 10.183882 6.711973 2.466173 2.828725 2.445423 1.406029 1.415319 3.826826 0.000000 7.423039 9.880154 1.485480 2.386914 2.763183 6.257399 7.403170 8.703773 6.708083 9.008161 4.913747 8.105608 0.000000 7.899129 10.399418 2.476030 1.464735 3.297694 6.876848 7.960744 9.265156 7.373888 9.618024 5.535248 8.758734 1.533339 0.000000 4.173077 6.255713 2.359214 5.836773 2.452076 2.534681 3.789740 5.005925 3.065436 5.276539 1.369048 4.469105 3.738075 4.460264 0.000000 4.995358 7.424549 1.411425 4.509250 1.257896 3.866702 4.950412 6.274078 4.536973 6.686017 2.469689 5.938272 2.459288 3.208949 1.474368 0.000000 1.484806 3.100056 7.171529 10.015311 5.601150 3.512583 2.444356 3.105760 4.707043 4.405183 3.830598 5.062625 8.175035 8.799703 5.127749 5.826957 0.000000 3.090123 1.483323 9.019561 11.914288 7.830465 4.432547 3.111560 2.442704 5.064181 3.494386 5.430099 4.697516 10.222250 10.541858 6.741283 7.785185 3.506355 0.000000 9.967762 12.548660 4.892675 1.461082 5.386335 9.171787 10.168728 11.484867 9.711093 11.898370 7.824016 11.077521 3.727697 2.428257 6.839908 5.566133 10.859819 12.529309 0.000000 4.620943 5.333917 4.638854 8.220355 5.213573 2.182800 3.445185 3.921100 1.094657 3.434643 2.779129 2.165981 6.124142 6.824811 2.772648 4.207065 5.602721 6.126685 9.173094 0.000000 4.619000 2.611393 8.644890 12.123073 8.351121 3.949802 3.435644 2.155969 3.448068 1.094530 5.415952 2.198111 10.083329 10.688274 6.358307 7.776299 5.125075 3.671885 12.960605 4.351549 0.000000 2.370921 5.004915 4.009564 6.882579 2.602187 2.183118 2.647097 4.069092 3.491902 4.881704 1.097494 4.649137 5.052784 5.582872 2.112381 2.640068 3.293430 5.286812 7.737553 3.856770 5.949709 0.000000 5.334116 4.596303 7.131854 10.697481 7.502464 3.456322 3.923534 3.434975 2.172323 2.176198 4.713449 1.094839 8.616798 9.286515 5.143835 6.614102 6.124384 5.582483 11.600655 2.494095 2.533395 5.619220 0.000000 8.283928 10.623146 2.065060 2.591638 3.776062 6.921914 8.147911 9.391985 7.199136 9.572176 5.666779 8.565118 1.100603 2.177124 4.397631 3.305703 9.006439 11.058135 3.989191 6.493298 10.624183 5.931681 8.965942 0.000000 7.281508 9.874974 2.129769 2.702154 2.467413 6.410379 7.428895 8.782773 7.031951 9.218786 5.000493 8.429962 1.102991 2.179832 4.001899 2.598161 7.867237 10.219511 4.048366 6.571007 10.305498 4.943916 9.029288 1.813363 0.000000 7.281495 9.873978 2.817070 2.130926 2.813912 6.548776 7.493232 8.829584 7.218969 9.317048 5.176888 8.592604 2.185063 1.110239 4.315051 3.045008 8.196118 9.894343 2.692632 6.818366 10.391427 5.048818 9.221763 3.098200 2.480831 0.000000 8.135055 10.455425 2.665783 2.129256 3.923842 6.884311 8.043811 9.265920 7.209030 9.490936 5.668909 8.549207 2.182620 1.112261 4.532758 3.547286 9.164947 10.587517 2.727813 6.572696 10.529682 5.879988 8.983729 2.553373 3.098406 1.809796 0.000000 4.925454 6.633280 2.452525 6.072325 3.364524 2.861139 4.265864 5.284797 2.849664 5.262587 2.173952 4.213744 3.937448 4.706581 1.094357 2.187153 5.899697 7.224524 7.101407 2.187907 6.293523 3.114866 4.679793 4.364232 4.415000 4.779134 4.574540 0.000000 2.067362 3.882667 7.519432 10.041130 5.680614 4.341697 3.331457 4.052570 5.634645 5.406999 4.403415 6.071682 8.375957 8.900156 5.653947 6.128288 1.100161 3.938834 10.806967 6.487674 6.108483 3.635365 7.149301 9.275505 7.974515 8.198049 9.348250 6.539643 0.000000 2.131425 3.781439 6.741518 9.680753 5.272183 3.484182 2.760288 3.535039 4.615635 4.639756 3.649408 5.087966 7.720918 8.512011 4.808939 5.457612 1.105838 4.456334 10.641024 5.397404 5.414634 3.189096 6.100424 8.479748 7.354951 8.007277 8.933867 5.553501 1.806679 0.000000 2.141707 2.416236 8.091377 11.053367 6.646764 3.990601 2.721359 2.837583 4.976324 4.111143 4.621523 5.023312 9.165330 9.806373 5.942882 6.781128 1.104313 2.975930 11.899453 5.967502 4.627847 4.242161 6.032920 9.963501 8.898076 9.222402 10.117201 6.604665 1.814395 1.811819 0.000000 2.409721 2.143952 8.408149 11.114842 7.032036 4.152837 2.853970 2.728262 5.048377 3.982612 4.893947 4.989170 9.522641 9.779343 6.220506 7.117138 2.963567 1.104491 11.689484 6.063255 4.408454 4.572932 5.973601 10.415766 9.467678 9.066922 9.888099 6.836185 3.194632 4.002344 2.740836 0.000000 3.751023 2.131959 9.188281 12.057133 8.179469 4.645538 3.522297 2.753116 5.072221 3.470123 5.707481 4.598355 10.429724 10.652536 6.931192 8.033306 4.444170 1.106336 12.603057 6.081580 3.539218 5.694851 5.370967 11.247282 10.536457 10.023212 10.586829 7.309415 4.899441 5.353593 4.007683 1.809869 0.000000 3.890915 2.066962 10.022338 12.875683 8.726899 5.442052 4.068161 3.332275 6.073820 4.319951 6.415743 5.619150 11.194902 11.526976 7.751141 8.755638 3.962130 1.100421 13.483903 7.151948 4.305631 6.195318 6.456444 12.044434 11.133973 10.848418 11.614378 8.263170 4.252123 4.935171 3.233955 1.813133 1.806734 0.000000 9.553103 12.189648 5.136473 2.134451 5.161963 9.003162 9.879849 11.211352 9.671556 11.734354 7.646381 11.025491 4.087500 2.718814 6.817803 5.538704 10.439821 12.060239 1.110781 9.245766 12.795583 7.428497 11.628655 4.598024 4.256284 2.507331 3.134196 7.223072 10.294362 10.303712 11.488022 11.168143 12.148366 12.977545 0.000000 10.229733 12.676774 5.081418 2.135262 5.858659 9.266410 10.317390 11.571590 9.682548 11.888393 8.004473 11.009489 4.115096 2.723309 6.977892 5.850883 11.233127 12.638846 1.111253 9.086595 12.923284 8.030740 11.459786 4.287340 4.675145 3.082483 2.550540 7.112011 11.245395 11.062039 12.234871 11.846265 12.617114 13.628227 1.806339 0.000000 10.929874 13.555585 5.744652 2.061580 6.240622 10.167511 11.163807 12.497366 10.711045 12.920163 8.794974 12.088406 4.447867 3.349749 7.792845 6.470746 11.756338 13.552783 1.101269 10.153663 13.988828 8.683025 12.603269 4.545081 4.644737 3.682429 3.706913 8.046086 11.671132 11.493384 12.812854 12.697417 13.656859 14.493103 1.805391 1.805578 0.000000 C14H18O5 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 0 248.14679999999987 AuxInfo=1/0/N:19,18,17,12,9,10,11,15,14,13,6,8,16,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:37OOOOO1C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s6;s8;s6;s9s10;s3;s4s13;s11;s3s5s15;s1;s2;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8955128 0.1131085 0.1060867 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= 9029 LenP2D= 28435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.09D-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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -918.903131640076 -918.853849789007 0.049281851069 -919.051617215204 -0.197767426197 -919.127111311257 -0.075494096053 -919.182477471300 -0.055366160044 -919.187858572984 -0.005381101684 -919.188383833118 -0.000525260134 -919.188558204333 -0.000174371216 -919.188572472329 -0.000014267996 -919.188675227504 -0.000102755175 -919.188675070436 0.000000157068 -919.188675484140 -0.000000413704 -919.188675553374 -0.000000069234 -919.188675563800 -0.000000010426 -919.188675564527 -0.000000000728 -919.188675564586 -0.000000000059 -919.188675564606 -0.000000000020 -919.188675565 17 9.148409797485e+02 -4.842743753252e+03 1.661747861563e+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=334859186. 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= 1.10D-14 1.00D-09 XBig12= 7.59D+02 2.22D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.85D+02 2.58D+00. 111 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 6.59D-01 7.29D-02. 111 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.07D-04 1.31D-03. 72 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 3.45D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.59D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 9.80D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 526 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.414 0.469 174.425 16.259 4.239 104.173 509.177 -3.537 348.991 38.834 10.161 158.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2263.300S 2018-02-10T21:16:03.000+01:00 -18.79922 -18.79227 -18.78918 -18.76197 -18.75038 -10.02072 -9.97401 -9.97119 -9.94767 -9.94675 -9.94654 -9.94127 -9.93472 -9.93240 -9.92415 -9.91985 -9.91933 -9.91879 -9.91632 -0.99605 -0.97484 -0.95332 -0.93137 -0.91941 -0.79143 -0.73805 -0.70220 -0.69216 -0.68031 -0.64229 -0.62376 -0.62119 -0.59166 -0.56127 -0.54524 -0.52647 -0.48796 -0.47779 -0.46789 -0.45196 -0.43969 -0.43449 -0.42447 -0.41947 -0.41905 -0.40791 -0.40551 -0.39933 -0.38947 -0.38619 -0.38465 -0.37679 -0.37017 -0.36067 -0.34671 -0.34135 -0.34043 -0.32811 -0.32426 -0.30946 -0.29730 -0.29151 -0.27397 -0.26759 -0.26026 -0.24813 -0.22835 -0.22289 -0.21233 -0.20984 -0.20294 -0.10229 -0.04706 -0.02544 0.02147 0.02846 0.03602 0.04845 0.08313 0.09115 0.09556 0.09603 0.10843 0.11418 0.11659 0.12245 0.12762 0.13272 0.13797 0.14930 0.15359 0.15678 0.15941 0.16060 0.16610 0.17239 0.17544 0.17697 0.18208 0.18470 0.19079 0.20605 0.21572 0.22056 0.22438 0.22973 0.23502 0.24148 0.24246 0.24299 0.25934 0.26224 0.26486 0.27753 0.28631 0.29052 0.29869 0.30293 0.30663 0.31587 0.32148 0.32491 0.33071 0.33274 0.33715 0.33973 0.34919 0.35295 0.37063 0.37282 0.38302 0.38612 0.39575 0.39989 0.40492 0.41262 0.42776 0.43335 0.44091 0.45214 0.45455 0.47948 0.49075 0.49583 0.50767 0.53054 0.54808 0.55596 0.56094 0.57450 0.61531 0.61746 0.64166 0.68021 0.69699 0.71703 0.72965 0.73345 0.74958 0.77502 0.78856 0.80159 0.81286 0.82133 0.82901 0.84098 0.84888 0.86315 0.88244 0.89847 0.89913 0.91793 0.92719 0.94602 0.95516 0.96343 0.97355 0.97838 0.98129 1.00852 1.01437 1.04407 1.05980 1.06995 1.07431 1.09499 1.11258 1.11423 1.13216 1.13480 1.14061 1.16623 1.17074 1.18053 1.19350 1.20146 1.20845 1.27235 1.28689 1.36459 1.39702 1.45749 1.66138 1.70512 1.71493 1.74742 1.76950 22.26239 22.42998 22.48087 22.50723 22.52527 22.52683 22.53333 22.55864 22.59669 22.60822 22.64973 22.70325 22.73952 22.77714 41.51829 41.52072 41.54080 41.55763 41.55841 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 O O O 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 -0.305015 -0.304737 -0.280364 -0.277897 -0.253853 0.376774 0.068910 0.206588 -0.396813 -0.350742 -0.247908 -0.229519 -0.306337 -0.260761 -0.356112 0.220656 -0.526923 -0.527991 -0.495839 0.236163 0.255414 0.293917 0.232057 0.238156 0.242381 0.228923 0.198102 0.246062 0.235564 0.229480 0.257274 0.255774 0.224102 0.231970 0.206314 0.201994 0.234236 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 O O O C C C C C C C C C C C C C C -0.305015 -0.304737 -0.280364 -0.277897 -0.253853 0.376774 0.068910 0.206588 -0.160650 -0.095328 0.046009 0.002538 0.174200 0.166264 -0.110051 0.220656 0.195396 0.183854 0.146704 0.00000 9.26676924e-01 2.33357808e-01 7.65564225e-01 3.04414419e+02 4.68574595e-01 1.74424906e+02 1.62589727e+01 4.23896333e+00 1.04173377e+02 -12.8158 -4.5554 -0.0008 -0.0007 -0.0003 3.5492 10.3185 24.5935 40.2722 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 -1.1417 24.4408 40.2191 55.4834 62.1233 67.0841 87.9162 98.4054 110.0793 123.8080 153.2636 156.8540 162.5664 168.5967 200.7487 211.9389 220.0797 235.4110 256.3529 274.2462 297.1786 350.0985 371.9355 388.2245 418.4321 448.1237 501.6695 534.0381 555.5653 576.7790 592.8940 642.0863 688.4026 708.4096 753.2411 779.0345 812.6952 824.5494 870.8034 892.6762 897.1081 906.6527 913.7420 944.8974 974.2585 979.9000 1000.2628 1034.3578 1059.9539 1067.8754 1084.7069 1104.7355 1113.1857 1115.0613 1122.6466 1132.1897 1146.3513 1153.6045 1160.5653 1168.5247 1187.0071 1199.1052 1235.9671 1258.0397 1273.2980 1288.5797 1308.4505 1330.2350 1368.4470 1386.0244 1412.2595 1429.3757 1437.3683 1443.5350 1454.9496 1457.2242 1458.2537 1460.6370 1463.8358 1469.5844 1477.5509 1486.7799 1493.8622 1575.1059 1591.4760 1613.3313 1641.3129 2925.8554 2940.1529 2975.9833 2978.8438 2997.7885 3002.1445 3044.3567 3074.3714 3078.2454 3104.4854 3124.4234 3127.3963 3127.9054 3132.6511 3138.8282 3154.6931 3159.4601 3172.1766 3.6597 5.1352 3.8645 2.9670 5.1325 3.0460 3.3655 3.2243 2.7453 3.9547 1.1815 2.3825 3.5003 1.1420 4.3451 1.5396 2.5146 4.0075 4.5659 3.6837 4.2948 5.0506 5.4718 4.4590 3.3212 5.9412 6.0959 4.4558 4.7997 4.3755 4.1950 5.8307 6.6714 4.8171 1.8726 5.4515 2.4812 1.1985 6.8509 1.9132 4.8010 1.5605 4.3313 9.1055 1.3678 5.2298 5.4054 1.1704 4.4031 2.0177 4.2746 1.3132 1.2460 1.2371 3.0760 1.5306 1.4211 1.3497 1.5032 2.3708 1.3199 1.1970 2.4528 1.7000 1.1196 1.7880 1.7029 1.3443 6.4110 1.3615 1.6569 1.2918 1.1523 1.7011 1.1066 1.0518 1.0647 1.2416 1.6867 1.0584 1.0714 1.0522 1.0759 6.6638 6.4388 10.2943 5.7985 1.0363 1.0537 1.0310 1.0305 1.1050 1.1036 1.0579 1.1034 1.1046 1.0974 1.1031 1.1084 1.1031 1.0910 1.0861 1.0922 1.0902 1.0990 0.0000 0.0018 0.0037 0.0054 0.0117 0.0081 0.0153 0.0184 0.0196 0.0357 0.0164 0.0345 0.0545 0.0191 0.1032 0.0407 0.0718 0.1309 0.1768 0.1632 0.2235 0.3647 0.4460 0.3960 0.3426 0.7029 0.9039 0.7487 0.8728 0.8576 0.8688 1.4163 1.8627 1.4243 0.6260 1.9493 0.9655 0.4801 3.0608 0.8983 2.2765 0.7558 2.1307 4.7899 0.7649 2.9587 3.1864 0.7378 2.9146 1.3557 2.9632 0.9442 0.9097 0.9063 2.2841 1.1560 1.1003 1.0583 1.1929 1.9073 1.0957 1.0140 2.2076 1.5853 1.0694 1.7492 1.7177 1.4015 7.0735 1.5411 1.9470 1.5550 1.4026 2.0885 1.3802 1.3160 1.3340 1.5607 2.1295 1.3468 1.3782 1.3703 1.4146 9.7407 9.6085 15.7869 9.2034 5.2270 5.3667 5.3797 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