Gaussian 09 GINC-KIMIK2063 CBGUSER 000090848 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:10,14,8,13,6,4,3,5,7,12,9,11,2,1/CRV:4.3,10.3,12.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32134.inp" -scrdir="/scratch/" chk=000090848.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090848 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 9 11 11 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 31 12 13 32 14 33 34 35 36 1.4208 1.3651 1.2208 1.5315 1.5303 1.097 1.0972 1.5302 1.0972 1.097 1.5279 1.0966 1.0967 1.5295 1.0968 1.0966 1.5222 1.0973 1.0972 1.5203 1.0963 1.0962 1.0965 1.0964 1.0947 1.0947 1.0944 1.4788 1.3393 1.0846 1.4936 1.0868 1.0942 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 1 1 1 7 7 27 8 8 8 29 29 30 1 1 2 11 11 13 12 12 14 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 2 12 12 13 32 32 14 33 33 34 35 36 35 36 36 115.8491 113.432 109.0191 108.9571 109.416 109.0455 106.7544 113.4475 108.7892 109.16 109.0924 109.3845 106.7484 111.2239 109.3673 109.5912 109.7586 109.6229 107.1884 111.2071 109.43 109.575 109.5191 109.8583 107.162 111.6621 110.2882 110.2393 109.221 109.4042 105.8536 111.4933 109.9047 109.8299 109.0319 109.2478 107.2314 108.867 109.4666 109.4071 110.0166 109.9947 109.0743 110.9796 111.0062 110.2626 108.3122 108.0853 108.0895 126.5642 108.0066 125.4293 119.9522 118.5871 121.4607 123.3675 120.6043 116.0282 109.8945 112.2978 109.898 108.1625 108.3331 108.1502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 2 2 11 11 32 32 12 12 12 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 11 11 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 7 27 28 2 12 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 34 35 36 34 35 36 179.9956 -59.7096 59.7633 0.0028 -179.9699 176.9617 55.3498 -60.7829 -60.8559 177.5322 61.3995 55.2993 -66.3126 177.5547 -179.0529 59.5531 -57.679 58.9855 -62.4085 -179.6407 -57.4399 -178.8339 63.9339 -177.0518 -55.9269 61.3003 -55.6095 65.5154 -177.2574 60.8174 -178.0577 -60.8305 -178.3131 -56.6793 59.854 -57.1479 64.4858 -178.9809 60.3316 -178.0347 -61.5014 178.4374 57.419 -60.3227 57.3647 -63.6537 178.6047 -60.08 178.9016 61.16 -179.3499 60.6954 -59.4813 58.4016 -61.5531 178.2702 -57.0366 -176.9913 62.832 60.1636 -60.3472 179.897 -178.31 61.1792 -58.5766 -61.4147 178.0745 58.3187 179.9593 -0.0265 -0.0138 -179.9997 -179.9758 0.0096 0.0095 179.995 120.4371 -0.0067 -120.4372 -59.549 -179.9928 59.5767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6498 LenP2D= 20691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.49D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00358 0.00366 0.00377 0.00380 0.00467 0.00497 0.00850 0.01046 0.01410 0.01663 0.02019 0.02151 0.02880 0.03455 0.03461 0.03463 0.03525 0.03548 0.03681 0.04770 0.04797 0.04809 0.04827 0.04861 0.04872 0.05002 0.05382 0.05541 0.05621 0.06057 0.07114 0.07354 0.08246 0.08371 0.08435 0.08437 0.08447 0.08466 0.10803 0.12094 0.12230 0.12269 0.12285 0.12287 0.12300 0.13618 0.15150 0.15930 0.16000 0.16000 0.16001 0.16004 0.16016 0.16082 0.20399 0.21387 0.21905 0.21908 0.21915 0.21950 0.21983 0.22086 0.22715 0.22786 0.24439 0.25678 0.29131 0.29316 0.29398 0.29527 0.29661 0.29894 0.30472 0.31753 0.33147 0.33626 0.33985 0.33997 0.34000 0.34020 0.34027 0.34045 0.34054 0.34059 0.34078 0.34086 0.34103 0.34139 0.34193 0.34272 0.34281 0.34300 0.34323 0.34335 0.34546 0.35165 0.35622 0.39588 0.51455 0.58221 0.84013 RFO step: Lambda=-1.02559493D-06. 1 2 3 0.00179049 0.00000182 0.00000000 0.00000168 0.00000135 0.00000135 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 A63 A64 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 2.81723 2.65319 2.37842 2.92003 2.91991 2.09750 2.09743 2.92007 2.09796 2.09799 2.92260 2.09756 2.09756 2.92120 2.09811 2.09817 2.88835 2.09204 2.09204 2.91761 2.09622 2.09619 2.09059 2.09058 2.09093 2.09089 2.08914 2.79710 2.57429 2.06947 2.84266 2.07995 2.09311 2.08446 2.09314 2.02067 1.97597 1.90741 1.90750 1.90750 1.90711 1.85441 1.97683 1.90756 1.90756 1.90690 1.90709 1.85387 1.96796 1.90604 1.90590 1.91260 1.91270 1.85520 1.97811 1.90837 1.90857 1.90553 1.90571 1.85340 1.95000 1.91719 1.91746 1.90581 1.90548 1.86592 1.97136 1.90481 1.90489 1.91254 1.91268 1.85383 1.87122 1.89444 1.89476 1.95939 1.95927 1.88299 1.93653 1.93647 1.94735 1.87752 1.88160 1.88159 2.14339 1.92114 2.21866 2.11268 2.03680 2.13370 2.18756 2.04465 2.05097 1.93082 1.95790 1.93070 1.89296 1.85501 1.89296 3.13892 -1.02393 1.01854 -0.00127 3.14017 3.14110 1.01066 -1.01141 -1.01157 3.14118 1.11910 1.01103 -1.11941 -3.14148 3.13916 1.00853 -1.01337 1.00870 -1.12193 3.13936 -1.01374 3.13882 1.11693 3.13977 -1.01328 1.00925 -1.01261 1.11753 3.14005 1.00883 3.13896 -1.12170 3.13988 -1.02553 1.02234 -1.01637 1.10140 -3.13392 1.01305 3.13083 -1.10449 -3.14134 1.00988 -1.00913 1.01012 -1.12184 -3.14085 -1.00922 -3.14119 1.12298 3.13962 1.06063 -1.06426 1.01526 -1.06372 3.09457 -1.01910 -3.09809 1.06020 1.04377 -1.04238 -3.14088 -3.11179 1.08524 -1.01325 -1.08407 3.11297 1.01448 3.14077 -0.00089 -0.00097 3.14055 3.14124 -0.00032 -0.00028 3.14135 2.11567 -0.00058 -2.11673 -1.02596 3.14098 1.02482 0.00023 -0.00024 -0.00055 0.00006 0.00006 0.00002 0.00004 0.00006 0.00004 0.00002 0.00010 0.00001 0.00002 0.00006 0.00002 0.00000 0.00003 0.00005 0.00005 0.00007 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00005 0.00031 0.00001 0.00004 0.00015 0.00001 0.00002 0.00006 0.00002 0.00009 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00005 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00009 -0.00004 -0.00005 0.00001 0.00006 -0.00007 -0.00004 0.00012 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00014 -0.00023 -0.00055 0.00011 -0.00010 -0.00005 0.00000 0.00006 -0.00001 -0.00006 -0.00020 -0.00006 -0.00005 0.00009 -0.00007 -0.00010 0.00011 0.00007 0.00007 0.00024 -0.00008 -0.00009 -0.00004 -0.00003 -0.00005 -0.00005 0.00000 0.00069 0.00006 0.00002 0.00032 -0.00007 -0.00005 0.00002 -0.00005 0.00055 -0.00001 0.00009 -0.00009 -0.00002 -0.00001 0.00004 0.00017 -0.00011 0.00001 -0.00011 -0.00001 0.00004 -0.00038 0.00017 0.00005 -0.00003 0.00001 0.00021 -0.00009 -0.00007 0.00004 -0.00001 -0.00002 0.00017 -0.00011 0.00000 -0.00010 0.00023 0.00032 -0.00035 0.00011 -0.00007 0.00001 -0.00008 -0.00006 0.00009 -0.00017 -0.00006 -0.00010 -0.00012 -0.00009 0.00052 0.00017 0.00006 0.00011 0.00000 -0.00018 -0.00018 0.00063 -0.00020 -0.00040 0.00009 0.00034 -0.00044 -0.00012 0.00050 -0.00038 0.00009 0.00006 0.00012 -0.00023 0.00017 -0.00023 -0.00024 -0.00051 0.00003 0.00035 0.00023 -0.00099 -0.00088 -0.00088 -0.00095 -0.00085 -0.00084 -0.00090 -0.00080 -0.00079 0.00038 0.00055 0.00017 0.00029 0.00046 0.00008 0.00026 0.00042 0.00005 0.00056 0.00043 0.00061 0.00046 0.00032 0.00051 0.00044 0.00030 0.00049 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0.00071 0.00063 0.00099 0.00077 0.00069 0.00105 0.00086 0.00077 0.00113 -0.00073 -0.00079 -0.00110 -0.00103 -0.00109 -0.00140 -0.00079 -0.00084 -0.00116 -0.00048 -0.00041 -0.00075 -0.00043 -0.00035 -0.00069 -0.00072 -0.00064 -0.00098 -0.00134 -0.00097 -0.00153 -0.00149 -0.00112 -0.00168 -0.00097 -0.00059 -0.00115 0.00013 -0.00012 0.00000 0.00011 -0.00014 -0.00002 0.00026 0.00001 0.00013 -0.00002 -0.00003 -0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00031 -0.00002 0.00023 -0.00031 -0.00002 0.00023 2.81806 2.65254 2.37757 2.92022 2.92008 2.09752 2.09752 2.92026 2.09807 2.09803 2.92299 2.09752 2.09757 2.92139 2.09813 2.09814 2.88837 2.09216 2.09216 2.91779 2.09624 2.09620 2.09057 2.09057 2.09098 2.09097 2.08927 2.79816 2.57424 2.06956 2.84311 2.07995 2.09315 2.08464 2.09316 2.02093 1.97611 1.90735 1.90742 1.90731 1.90722 1.85447 1.97697 1.90751 1.90744 1.90695 1.90697 1.85397 1.96767 1.90599 1.90598 1.91254 1.91292 1.85533 1.97784 1.90846 1.90858 1.90556 1.90564 1.85366 1.95027 1.91730 1.91757 1.90557 1.90557 1.86556 1.97139 1.90483 1.90491 1.91245 1.91245 1.85410 1.87122 1.89435 1.89471 1.95896 1.95906 1.88378 1.93663 1.93653 1.94729 1.87764 1.88148 1.88149 2.14398 1.92085 2.21836 2.11268 2.03736 2.13315 2.18727 2.04556 2.05036 1.93084 1.95787 1.93076 1.89274 1.85541 1.89274 3.13805 -1.02538 1.01796 -0.00118 3.14025 3.14064 1.01009 -1.01201 -1.01222 3.14042 1.11832 1.01038 -1.12017 3.14092 3.13883 1.00851 -1.01355 1.00848 -1.12185 3.13928 -1.01398 3.13888 1.11682 3.14048 -1.01265 1.01024 -1.01184 1.11821 3.14110 1.00968 3.13973 -1.12056 3.13915 -1.02632 1.02123 -1.01741 1.10031 -3.13532 1.01227 3.12999 -1.10565 3.14136 1.00948 -1.00988 1.00969 -1.12219 -3.14155 -1.00994 3.14136 1.12200 3.13827 1.05966 -1.06580 1.01377 -1.06484 3.09289 -1.02007 -3.09868 1.05905 1.04390 -1.04251 -3.14087 -3.11168 1.08510 -1.01327 -1.08381 3.11298 1.01461 3.14075 -0.00091 -0.00102 3.14050 3.14123 -0.00032 -0.00028 3.14135 2.11536 -0.00060 -2.11650 -1.02627 3.14096 1.02506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000060 0.007918 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.273700e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 9 11 11 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 31 12 13 32 14 33 34 35 36 1.4908 1.404 1.2586 1.5452 1.5452 1.1099 1.1099 1.5452 1.1102 1.1102 1.5466 1.11 1.11 1.5458 1.1103 1.1103 1.5284 1.1071 1.1071 1.5439 1.1093 1.1093 1.1063 1.1063 1.1065 1.1064 1.1055 1.4802 1.3623 1.0951 1.5043 1.1007 1.1076 1.103 1.1076 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 1 1 1 7 7 27 8 8 8 29 29 30 1 1 2 11 11 13 12 12 14 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 2 12 12 13 32 32 14 33 33 34 35 36 35 36 36 115.7761 113.2145 109.2864 109.2917 109.2919 109.2693 106.2499 113.2643 109.2951 109.295 109.2571 109.2681 106.219 112.7559 109.2082 109.2002 109.5839 109.5899 106.2951 113.3374 109.3415 109.3532 109.1786 109.1893 106.1919 111.7267 109.8471 109.8624 109.1949 109.1761 106.9093 112.9506 109.1378 109.1423 109.5802 109.5887 106.2166 107.2132 108.5432 108.5615 112.265 112.2582 107.8873 110.955 110.9514 111.5749 107.5739 107.8078 107.8073 122.807 110.0733 127.1197 121.0477 116.7002 122.2521 125.3381 117.1499 117.5119 110.628 112.1795 110.6209 108.4584 106.2842 108.4584 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 9 9 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 2 2 11 11 32 32 12 12 12 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 9 9 9 11 11 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 7 27 28 2 12 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 34 35 36 34 35 179.8467 -58.6669 58.358 -0.073 179.9187 179.9717 57.9068 -57.9493 -57.959 179.9762 64.12 57.9275 -64.1374 180.0064 179.8604 57.7843 -58.0616 57.7941 -64.2819 179.8722 -58.0829 179.841 63.9951 179.8956 -58.0566 57.8255 -58.0183 64.0295 179.9116 57.8016 179.8494 -64.2685 179.9019 -58.7586 58.5756 -58.234 63.1056 -179.5603 58.0437 179.3833 -63.2826 180.0144 57.8619 -57.8191 57.8758 -64.2766 -179.9577 -57.8243 180.0232 64.3422 179.8867 60.7697 -60.9779 58.1702 -60.9468 177.3057 -58.3904 -177.5073 60.7451 59.8034 -59.7242 -179.9589 -178.2926 62.1797 -58.0549 -62.1124 178.36 58.1253 179.9531 -0.0508 -0.0556 179.9405 179.9798 -0.0182 -0.0161 179.986 121.2188 -0.0331 -121.2799 -58.7833 179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:10,14,8,13,6,4,3,5,7,12,9,11,2,1/CRV:4.3,10.3,12.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310730 0.000000 4.918351 6.593150 0.000000 6.268788 7.699945 1.531461 0.000000 3.758014 5.164098 1.530277 2.559492 0.000000 7.476738 9.090122 2.559657 1.530203 3.928766 0.000000 2.394681 4.224245 2.523744 3.905701 1.527949 5.082267 0.000000 8.774960 10.205972 3.906428 2.524691 5.081829 1.529478 6.394089 0.000000 1.420828 2.728187 3.880738 5.082703 2.523624 6.408281 1.522169 7.604897 0.000000 9.993412 11.563347 5.078918 3.878236 6.403158 2.520848 7.599605 1.520334 8.906591 0.000000 1.365097 1.220819 6.165332 7.434007 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9.0386 -7.2575 -1.7811 9.9746 -0.1067 -0.1458 -211.7792 -5.0007 -0.4160 -9.2506 -32.9060 -0.3565 -13.1012 4.3054 -0.2530 0.2930 -10630.6747 -435.8716 -146.5677 229.8716 -14.7625 30.3170 -1.1071 -4.1642 0.4192 -2041.7026 -1936.0564 -89.1329 0.0232 0.0472 -16.2749 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 0 176.12719999999996 AuxInfo=1/0/N:10,14,8,13,6,4,3,5,7,12,9,11,2,1/CRV:4.3,10.3,12.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338841 0.000000 5.004726 6.664569 0.000000 6.361616 7.766960 1.545213 0.000000 3.827049 5.215023 1.545151 2.580200 0.000000 7.585563 9.176795 2.581006 1.545232 3.963151 0.000000 2.430494 4.246010 2.574506 3.959474 1.546576 5.155501 0.000000 8.924747 10.335363 3.964967 2.582606 5.162805 1.545830 6.504492 0.000000 1.490813 2.748995 3.928986 5.125420 2.545221 6.472593 1.528448 7.708025 0.000000 10.161175 11.715192 5.156771 3.960585 6.503615 2.575775 7.731247 1.543933 9.033089 0.000000 1.404006 1.258605 6.290841 7.564124 4.987221 8.865021 3.734030 10.145100 2.452378 11.437478 0.000000 2.364034 2.454276 7.347474 8.724779 6.187884 9.924289 4.780665 11.283692 3.744733 12.497227 1.480164 0.000000 3.644112 2.946835 8.648820 9.987009 7.423922 11.229580 6.074571 12.559486 4.913674 13.805094 2.475179 1.362255 0.000000 4.908775 4.450918 9.865525 11.264403 8.734708 12.433818 7.311147 13.815140 6.280487 15.000559 3.898783 2.547368 1.504270 0.000000 5.115684 6.931564 1.109947 2.180053 2.180070 2.809979 2.799898 4.252291 4.219484 5.273664 6.443742 7.385439 8.708253 9.852004 0.000000 5.117966 6.929274 1.109914 2.180097 2.179753 2.809803 2.801809 4.253286 4.219547 5.274468 6.444198 7.388048 8.709733 9.854932 1.775770 0.000000 6.553242 7.764744 2.180350 1.110194 2.808811 2.179874 4.250182 2.811866 5.244020 4.250385 7.672406 8.897212 10.114654 11.434671 3.095704 2.535830 0.000000 6.551498 7.766886 2.180361 1.110210 2.809149 2.180028 4.248952 2.810350 5.244046 4.249317 7.672084 8.895077 10.113423 11.432171 2.535657 3.095737 1.775845 0.000000 4.137247 5.216849 2.179010 2.806382 1.109981 4.248913 2.185123 5.277894 2.778240 6.681096 5.151718 6.428173 7.595512 8.952503 2.535370 3.094491 3.129238 2.577800 0.000000 4.137630 5.212758 2.178906 2.808429 1.109981 4.249920 2.185201 5.280706 2.776828 6.683181 5.150328 6.428650 7.594924 8.953115 3.094653 2.532943 2.579668 3.133165 1.776375 0.000000 7.663229 9.372994 2.811746 2.181025 4.252940 1.110271 5.275109 2.179437 6.655233 2.801530 8.976898 9.956915 11.279074 12.428018 3.135839 2.583548 2.535475 3.096274 4.785281 4.443352 0.000000 7.660035 9.373781 2.810133 2.181201 4.252249 1.110305 5.272443 2.179601 6.654040 2.801307 8.975162 9.953174 11.276261 12.423760 2.581955 3.132739 3.096296 2.537464 4.443960 4.785570 1.775666 0.000000 2.645043 4.643098 2.815398 4.256503 2.186335 5.285118 1.107058 6.693086 2.162032 7.820668 3.977194 4.831270 6.150222 7.285287 2.584661 3.139795 4.791900 4.447952 2.541146 3.101733 5.467504 5.166613 0.000000 2.646593 4.640371 2.814199 4.257249 2.186532 5.284765 1.107058 6.694472 2.161789 7.821279 3.976768 4.832776 6.150568 7.286808 3.134322 2.585424 4.451820 4.791486 3.101825 2.542647 5.168968 5.462187 1.778790 0.000000 9.060505 10.331768 4.250854 2.808555 5.278635 2.178166 6.683522 1.109272 7.785427 2.182227 10.224236 11.415790 12.659461 13.952630 4.784688 4.444579 2.581028 3.130662 5.454016 5.160695 2.533002 3.093337 7.043735 6.818251 0.000000 9.057573 10.332063 4.249624 2.808285 5.277718 2.178213 6.681202 1.109257 7.784066 2.182324 10.222411 11.412320 12.656710 13.948658 4.441682 4.784468 3.132754 2.579084 5.156884 5.457434 3.093237 2.533686 6.812877 7.042855 1.774316 0.000000 2.120240 2.692476 4.272856 5.304964 2.833157 6.711100 2.200314 7.849058 1.106294 9.223415 2.708781 4.066895 5.103403 6.514564 4.462206 4.803808 5.484957 5.188492 2.610715 3.158912 7.063236 6.834710 2.538724 3.102006 7.969652 7.767567 0.000000 2.120469 2.687618 4.272832 5.306961 2.834697 6.711827 2.200223 7.851631 1.106285 9.225041 2.706813 4.066744 5.102113 6.514284 4.803665 4.459575 5.190580 5.489149 3.163700 2.610936 6.834180 7.062733 3.102061 2.537035 7.771596 7.972757 1.788735 0.000000 10.255994 11.906050 5.313979 4.282676 6.719905 2.842229 7.848706 2.197706 9.201120 1.106472 11.561177 12.559786 13.882220 15.032302 5.196451 5.493627 4.814136 4.471914 6.840128 7.069627 3.163789 2.614512 7.781099 7.982510 3.108278 2.548113 9.348963 9.519069 0.000000 10.257832 11.905160 5.314240 4.282343 6.720001 2.841547 7.849940 2.197645 9.201602 1.106450 11.562074 12.562160 13.883966 15.035182 5.493530 5.197561 4.472175 4.812879 7.067713 6.841173 2.614014 3.162259 7.984461 7.782982 2.548369 3.108303 9.517971 9.349551 1.785443 0.000000 11.091686 12.540030 6.097548 4.781044 7.359332 3.539633 8.663376 2.204811 9.903700 1.105525 12.333615 13.442909 14.733116 15.962886 6.263836 6.264849 4.939743 4.938417 7.460082 7.462799 3.818046 3.818291 8.791292 8.792611 2.530774 2.531339 10.042360 10.044833 1.787360 1.787337 0.000000 2.477600 3.374993 7.170421 8.630500 6.191972 9.707520 4.684469 11.135372 3.967730 12.256589 2.201549 1.095115 2.155743 2.832762 7.110887 7.116043 8.884526 8.880399 6.538247 6.540841 9.670084 9.664105 4.587901 4.591882 11.331726 11.326515 4.432526 4.434321 12.263054 12.267034 13.246742 0.000000 4.006295 2.605364 8.930699 10.172005 7.591928 11.500582 6.377746 12.754539 5.046910 14.069923 2.643722 2.106086 1.100663 2.236946 9.068617 9.068023 10.226610 10.227205 7.667971 7.665500 11.609933 11.609069 6.559336 6.557890 12.796308 12.795194 5.094803 5.091746 14.196491 14.196787 14.950531 3.102940 0.000000 5.582470 4.944978 10.526284 11.906220 9.372566 13.091783 7.976369 14.458816 6.907889 15.656753 4.521518 3.270927 2.159549 1.107629 10.598079 10.450966 11.993318 12.121761 9.647215 9.482779 13.033810 13.150191 8.063428 7.866536 14.529021 14.633240 7.212058 6.988061 15.745638 15.647399 16.610479 3.605004 2.598580 0.000000 4.927139 4.985025 9.712046 11.171831 8.714300 12.242382 7.220933 13.676918 6.386805 14.783695 4.184678 2.710100 2.175392 1.103047 9.624852 9.629824 11.405933 11.401736 9.009692 9.012020 12.179941 12.173773 7.097388 7.100721 13.867183 13.861668 6.721715 6.722955 14.767927 14.772254 15.782000 2.542477 3.145009 1.793660 0.000000 5.583005 4.944201 10.527965 11.906519 9.372793 13.093338 7.977661 14.458931 6.907735 15.657903 4.521458 3.271176 2.159468 1.107640 10.451360 10.603259 12.123129 11.990524 9.481882 9.646629 13.156610 13.032630 7.867760 8.066649 14.636034 14.524574 6.987816 7.210391 15.646791 15.750144 16.610810 3.605645 2.598098 1.772493 1.793669 0.000000 3.8499826 0.1174377 0.1147034 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= 170 170 170 170 170 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6434 LenP2D= 20446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.60D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 170 170 170 170 170 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.670192397812 -619.719085067013 -0.048892669201 -619.942912289034 -0.223827222020 -619.013959043940 0.928953245093 -619.980075514073 -0.966116470133 -620.077679109299 -0.097603595226 -620.079462250139 -0.001783140839 -620.079647621941 -0.000185371802 -620.079678395627 -0.000030773686 -620.079681848482 -0.000003452855 -620.079946839133 -0.000264990652 -620.079946899550 -0.000000060417 -620.079946920690 -0.000000021140 -620.079946982373 -0.000000061683 -620.079946989317 -0.000000006944 -620.079946989643 -0.000000000326 -620.079946989645 -0.000000000002 -620.079946989639 0.000000000006 -620.079946990 18 6.177707454067e+02 -3.092178114454e+03 1.030354649257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.28075371e-02 -6.59992813e-01 -1.24474458e-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 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000282326 -0.021861460 -0.000411386 0.002551859 0.053242870 0.000715967 0.002789739 0.003600227 0.000476859 -0.004182783 -0.004044677 0.000284430 0.000572248 -0.005644770 -0.001092084 -0.003188423 0.009313768 0.000509018 -0.005177559 -0.000587704 -0.000330993 0.000116592 -0.005911901 -0.000546792 0.030264702 0.010532025 0.000147060 0.006487908 0.001637763 -0.000015678 -0.025697022 -0.049234063 -0.000403598 0.011882474 0.003884297 -0.000097027 -0.019108243 -0.005106288 0.000151224 0.001658093 -0.001356433 -0.000095509 -0.000956003 -0.005180926 -0.006258566 -0.000366166 -0.005795808 0.005721932 0.000666399 0.005379657 0.006237903 0.000737837 0.005730858 -0.005856215 0.000126380 0.006012975 -0.005650806 0.000711485 0.005284035 0.006129756 -0.000046603 -0.005724423 0.005754563 0.000790228 -0.005235952 -0.006200913 0.000101454 -0.002983675 -0.006267526 -0.000030539 -0.003189677 0.006130970 -0.001909122 0.005395015 0.005650316 -0.000803429 0.005948599 -0.005446846 -0.000371061 0.007041559 -0.003813286 -0.000304097 0.007080927 0.004098169 0.001184742 -0.004779610 -0.005432801 0.000423240 -0.005123298 0.005239592 0.008097830 0.001730963 0.000548048 0.003812989 -0.005779406 -0.000120698 0.002256912 0.009095902 0.000102704 -0.007359023 0.000894240 0.005121161 0.001988152 -0.005306987 -0.000089366 -0.007438864 0.001041377 -0.004889583 0.053242870 0.009465183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.090942783349 -620.091186973274 -0.000244189924 -620.091187687636 -0.000000714363 -620.091480122051 -0.000292434414 -620.091472818101 0.000007303950 -620.091480512878 -0.000007694777 -620.091480869435 -0.000000356557 -620.091480893337 -0.000000023902 -620.091480894198 -0.000000000861 -620.091480894294 -0.000000000096 -620.091480894299 -0.000000000005 -620.091480894 11 6.168248616474e+02 -3.065008174066e+03 1.017430977345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275006 -0.261569 -0.377258 -0.371260 -0.376835 -0.352522 -0.393042 -0.356587 -0.288511 -0.695911 0.248850 -0.338840 -0.070743 -0.733919 0.193887 0.193980 0.190199 0.190112 0.194367 0.194367 0.188188 0.188108 0.212086 0.212042 0.195213 0.195225 0.225833 0.225990 0.209758 0.209761 0.215635 0.256501 0.251570 0.234317 0.231709 0.234301 0.00000 -7.80996875e-03 -6.84001247e-01 -1.52138610e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0199 -1.7386 -0.0387 1.7391 -71.9441 -92.0292 -87.1763 10.4833 0.2455 -0.0820 11.7724 -8.3127 -3.4597 10.4833 0.2455 -0.0820 -238.4836 -3.1242 -0.6037 -9.2172 -40.2387 -1.3710 -12.2083 4.8880 -0.6159 0.0738 -10722.1339 -435.4946 -147.6368 240.3895 -2.0003 17.1411 -3.0960 -9.0064 -2.5117 -2111.3785 -2021.3795 -89.3937 -1.3462 -1.3507 -22.1218 0 -620.0914809 3.371E-9 1.143E-4 8.7525061,-6.1802682,-2.5722378,7.7941113,0.182552,-0.060972 C01 [X(C12H22O2)] -0.00781 -0.6840012 -0.0152139 @ -0.000426002 -0.000005351 -0.000024140 -0.000013847 -0.000553739 -0.000014803 -0.000018664 -0.000020302 0.000005403 0.000017378 0.000024950 0.000003905 0.000030367 0.000092739 0.000000959 -0.000013495 -0.000094208 0.000000306 -0.000003810 0.000051380 0.000004313 -0.000024774 0.000086914 0.000010633 0.000093184 0.000149245 0.000011185 -0.000008418 -0.000034058 -0.000008897 0.000457208 0.000674755 0.000020442 -0.000162185 -0.000200452 -0.000001179 0.000212899 0.000112543 0.000004445 -0.000143226 0.000021472 -0.000002916 -0.000011011 -0.000003254 -0.000024990 0.000010746 -0.000024076 0.000030623 -0.000002496 0.000030842 0.000029868 0.000000399 -0.000004744 -0.000035866 0.000001629 -0.000009887 -0.000016019 0.000007964 0.000013850 0.000007792 0.000002084 -0.000006144 0.000021443 0.000006782 0.000016775 -0.000017996 -0.000025673 -0.000045804 -0.000023657 -0.000001448 -0.000047879 0.000022711 0.000001155 -0.000000565 0.000022899 0.000013723 -0.000014420 -0.000032991 0.000038633 -0.000034955 -0.000049775 0.000017908 -0.000024351 0.000039291 0.000013481 -0.000012771 -0.000023672 0.000009955 -0.000013498 0.000035667 0.000046927 0.000020588 -0.000000807 -0.000053028 -0.000052400 0.000001773 -0.000091732 -0.000000493 -0.000003121 0.000005915 -0.000013608 0.000036611 0.000005711 -0.000061113 0.000002626 0.000005759 -0.000017979 -0.000032066 176.12719999999996 AuxInfo=1/0/N:10,14,8,13,6,4,3,5,7,12,9,11,2,1/CRV:4.3,10.3,12.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000090848 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:10,14,8,13,6,4,3,5,7,12,9,11,2,1/CRV:4.3,10.3,12.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32675.inp" -scrdir="/scratch/" chk=000090848-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090848 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000674 0.000114 0.027095 0.007300 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.553206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.6608391473 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:10,14,8,13,6,4,3,5,7,12,9,11,2,1/CRV:4.3,10.3,12.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338842 0.000000 5.004726 6.664569 0.000000 6.361616 7.766961 1.545213 0.000000 3.827049 5.215023 1.545151 2.580199 0.000000 7.585563 9.176796 2.581006 1.545233 3.963151 0.000000 2.430494 4.246011 2.574505 3.959473 1.546576 5.155500 0.000000 8.924748 10.335364 3.964967 2.582606 5.162805 1.545831 6.504492 0.000000 1.490814 2.748995 3.928986 5.125420 2.545221 6.472592 1.528448 7.708025 0.000000 10.161175 11.715192 5.156771 3.960585 6.503615 2.575774 7.731246 1.543932 9.033088 0.000000 1.404007 1.258604 6.290841 7.564124 4.987222 8.865022 3.734031 10.145100 2.452378 11.437478 0.000000 2.364034 2.454277 7.347474 8.724779 6.187885 9.924289 4.780666 11.283692 3.744734 12.497227 1.480164 0.000000 3.644112 2.946835 8.648821 9.987009 7.423922 11.229580 6.074572 12.559486 4.913675 13.805093 2.475178 1.362255 0.000000 4.908775 4.450918 9.865525 11.264403 8.734709 12.433818 7.311148 13.815141 6.280487 15.000559 3.898783 2.547368 1.504270 0.000000 5.115684 6.931564 1.109947 2.180052 2.180069 2.809979 2.799897 4.252291 4.219483 5.273664 6.443742 7.385439 8.708253 9.852004 0.000000 5.117967 6.929275 1.109914 2.180097 2.179753 2.809803 2.801808 4.253287 4.219546 5.274467 6.444199 7.388049 8.709733 9.854933 1.775770 0.000000 6.553242 7.764744 2.180350 1.110194 2.808811 2.179873 4.250181 2.811866 5.244020 4.250385 7.672407 8.897212 10.114654 11.434671 3.095704 2.535831 0.000000 6.551498 7.766886 2.180361 1.110210 2.809148 2.180029 4.248952 2.810350 5.244045 4.249317 7.672084 8.895077 10.113422 11.432171 2.535657 3.095737 1.775844 0.000000 4.137247 5.216849 2.179010 2.806382 1.109980 4.248913 2.185122 5.277894 2.778240 6.681096 5.151718 6.428173 7.595511 8.952503 2.535369 3.094491 3.129238 2.577800 0.000000 4.137630 5.212759 2.178905 2.808429 1.109982 4.249920 2.185201 5.280706 2.776827 6.683181 5.150327 6.428650 7.594924 8.953115 3.094652 2.532943 2.579668 3.133165 1.776376 0.000000 7.663229 9.372994 2.811746 2.181026 4.252940 1.110271 5.275108 2.179437 6.655233 2.801529 8.976899 9.956916 11.279074 12.428019 3.135839 2.583547 2.535475 3.096274 4.785281 4.443352 0.000000 7.660036 9.373782 2.810133 2.181202 4.252249 1.110306 5.272442 2.179602 6.654040 2.801307 8.975162 9.953175 11.276261 12.423760 2.581955 3.132739 3.096296 2.537464 4.443960 4.785570 1.775666 0.000000 2.645043 4.643098 2.815398 4.256503 2.186335 5.285118 1.107057 6.693087 2.162031 7.820668 3.977194 4.831270 6.150222 7.285287 2.584661 3.139795 4.791900 4.447952 2.541146 3.101732 5.467504 5.166613 0.000000 2.646593 4.640371 2.814199 4.257249 2.186532 5.284764 1.107057 6.694472 2.161788 7.821278 3.976769 4.832777 6.150568 7.286809 3.134322 2.585424 4.451820 4.791486 3.101825 2.542647 5.168968 5.462187 1.778789 0.000000 9.060505 10.331769 4.250854 2.808555 5.278635 2.178165 6.683521 1.109272 7.785426 2.182227 10.224236 11.415791 12.659461 13.952630 4.784688 4.444579 2.581028 3.130662 5.454017 5.160696 2.533002 3.093338 7.043735 6.818251 0.000000 9.057573 10.332063 4.249624 2.808285 5.277718 2.178212 6.681201 1.109256 7.784065 2.182324 10.222411 11.412320 12.656709 13.948658 4.441682 4.784467 3.132753 2.579084 5.156884 5.457434 3.093236 2.533686 6.812876 7.042854 1.774316 0.000000 2.120240 2.692477 4.272856 5.304963 2.833156 6.711099 2.200314 7.849057 1.106294 9.223414 2.708781 4.066895 5.103403 6.514565 4.462206 4.803808 5.484956 5.188491 2.610714 3.158911 7.063236 6.834710 2.538724 3.102005 7.969651 7.767566 0.000000 2.120469 2.687618 4.272832 5.306961 2.834698 6.711828 2.200223 7.851631 1.106285 9.225041 2.706813 4.066744 5.102112 6.514285 4.803665 4.459576 5.190581 5.489149 3.163700 2.610936 6.834181 7.062733 3.102062 2.537036 7.771596 7.972757 1.788734 0.000000 10.255995 11.906051 5.313979 4.282677 6.719905 2.842229 7.848706 2.197707 9.201120 1.106473 11.561177 12.559787 13.882220 15.032303 5.196452 5.493627 4.814136 4.471915 6.840128 7.069628 3.163789 2.614512 7.781099 7.982510 3.108278 2.548113 9.348963 9.519070 0.000000 10.257832 11.905160 5.314240 4.282343 6.720000 2.841546 7.849939 2.197645 9.201601 1.106450 11.562074 12.562160 13.883965 15.035182 5.493529 5.197560 4.472175 4.812879 7.067713 6.841173 2.614013 3.162259 7.984461 7.782981 2.548368 3.108303 9.517970 9.349551 1.785443 0.000000 11.091686 12.540030 6.097548 4.781044 7.359331 3.539633 8.663376 2.204811 9.903699 1.105525 12.333616 13.442909 14.733116 15.962886 6.263836 6.264849 4.939742 4.938417 7.460083 7.462799 3.818045 3.818291 8.791292 8.792611 2.530774 2.531339 10.042359 10.044833 1.787360 1.787337 0.000000 2.477599 3.374993 7.170421 8.630499 6.191972 9.707520 4.684469 11.135372 3.967729 12.256589 2.201548 1.095114 2.155743 2.832763 7.110887 7.116043 8.884526 8.880399 6.538246 6.540841 9.670084 9.664105 4.587901 4.591882 11.331726 11.326514 4.432525 4.434321 12.263054 12.267034 13.246742 0.000000 4.006295 2.605363 8.930699 10.172005 7.591928 11.500582 6.377747 12.754540 5.046910 14.069923 2.643721 2.106086 1.100662 2.236945 9.068617 9.068023 10.226610 10.227205 7.667971 7.665500 11.609933 11.609069 6.559336 6.557890 12.796308 12.795194 5.094804 5.091746 14.196491 14.196786 14.950531 3.102940 0.000000 5.582469 4.944977 10.526283 11.906220 9.372566 13.091782 7.976369 14.458815 6.907889 15.656753 4.521517 3.270926 2.159548 1.107628 10.598079 10.450966 11.993318 12.121760 9.647214 9.482778 13.033810 13.150191 8.063427 7.866536 14.529021 14.633239 7.212057 6.988060 15.745637 15.647398 16.610478 3.605003 2.598579 0.000000 4.927139 4.985024 9.712046 11.171831 8.714301 12.242383 7.220933 13.676919 6.386805 14.783695 4.184678 2.710099 2.175392 1.103047 9.624852 9.629824 11.405933 11.401736 9.009691 9.012020 12.179941 12.173773 7.097388 7.100721 13.867183 13.861668 6.721715 6.722955 14.767927 14.772254 15.782000 2.542478 3.145009 1.793660 0.000000 5.583005 4.944201 10.527966 11.906520 9.372793 13.093339 7.977662 14.458931 6.907735 15.657903 4.521458 3.271176 2.159469 1.107640 10.451360 10.603259 12.123130 11.990524 9.481882 9.646629 13.156610 13.032631 7.867761 8.066650 14.636035 14.524574 6.987816 7.210391 15.646792 15.750144 16.610810 3.605646 2.598099 1.772493 1.793669 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:10,14,8,13,6,4,3,5,7,12,9,11,2,1/CRV:4.3,10.3,12.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.8499828 0.1174377 0.1147034 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= 8256 NPrTT= 40830 LenC2= 6434 LenP2D= 20446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.60D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 169 169 170 170 170 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.703924422928 -619.708046914972 -0.004122492044 -619.919810720958 -0.211763805986 -619.211489634463 0.708321086495 -620.032874482907 -0.821384848444 -620.086903750051 -0.054029267144 -620.090819090777 -0.003915340726 -620.091135621628 -0.000316530851 -620.091171713362 -0.000036091735 -620.091175780650 -0.000004067288 -620.091483243591 -0.000307462941 -620.091483277147 -0.000000033556 -620.091483312223 -0.000000035076 -620.091483378432 -0.000000066209 -620.091483388239 -0.000000009807 -620.091483389046 -0.000000000807 -620.091483389062 -0.000000000016 -620.091483389069 -0.000000000008 -620.091483389 18 6.168248515000e+02 -3.065008124605e+03 1.017430950568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148025024. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 2.44D+02 1.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 8.68D+01 3.06D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.95D-01 4.15D-02. 106 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 8.63D-05 1.20D-03. 44 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 6.83D-09 9.85D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 6.93D-13 7.82D-08. 2 vectors produced by pass 6 Test12= 7.10D-15 1.00D-09 XBig12= 1.94D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.569 3.597 121.000 -0.018 0.016 98.092 280.295 -4.892 219.601 -0.065 0.119 164.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1272.500S 2017-06-20T10:05:36.000+02:00 -18.79573 -18.74768 -10.01803 -9.94599 -9.92649 -9.91273 -9.90428 -9.89471 -9.89368 -9.88867 -9.88652 -9.88606 -9.88465 -9.87795 -0.99383 -0.91672 -0.73803 -0.73106 -0.71181 -0.68082 -0.65475 -0.62816 -0.58528 -0.54568 -0.52439 -0.51595 -0.50911 -0.48267 -0.45441 -0.43824 -0.41950 -0.40563 -0.39628 -0.38193 -0.37948 -0.37535 -0.37264 -0.36805 -0.35635 -0.34620 -0.34491 -0.32330 -0.32202 -0.31602 -0.31569 -0.29526 -0.29100 -0.28989 -0.27845 -0.27775 -0.27165 -0.26350 -0.24640 -0.23647 -0.21894 -0.07882 0.03273 0.05986 0.08371 0.08766 0.09111 0.09508 0.10222 0.11547 0.11876 0.12869 0.12957 0.13902 0.14718 0.15299 0.15639 0.15679 0.15895 0.16336 0.16745 0.17459 0.17970 0.18401 0.18983 0.19562 0.19793 0.20189 0.21206 0.21643 0.22718 0.23382 0.24099 0.24158 0.24338 0.24659 0.24852 0.26539 0.26542 0.27251 0.28054 0.28945 0.30130 0.30456 0.30748 0.30942 0.31647 0.31954 0.32434 0.34176 0.35022 0.35637 0.36771 0.37097 0.37762 0.38305 0.39771 0.41250 0.42528 0.44635 0.44663 0.45247 0.47203 0.48536 0.49559 0.49948 0.50751 0.51501 0.52651 0.54682 0.56949 0.58298 0.63475 0.65004 0.71334 0.72529 0.75591 0.79591 0.82684 0.83877 0.84789 0.85962 0.87050 0.89763 0.91980 0.94048 0.95966 0.97000 0.97754 0.98022 1.00144 1.01149 1.01568 1.04695 1.04839 1.06348 1.08554 1.09396 1.09431 1.10751 1.11445 1.14778 1.16220 1.16453 1.17219 1.18904 1.19939 1.22596 1.25098 1.29596 1.31200 1.34480 1.42126 1.52980 1.66132 1.76252 22.32310 22.48055 22.49385 22.53791 22.57887 22.60262 22.61537 22.64494 22.66712 22.68009 22.68900 22.70236 41.51964 41.55924 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275006 -0.261571 -0.377257 -0.371262 -0.376835 -0.352520 -0.393046 -0.356591 -0.288508 -0.695910 0.248853 -0.338843 -0.070746 -0.733917 0.193888 0.193979 0.190201 0.190112 0.194366 0.194368 0.188187 0.188109 0.212088 0.212042 0.195214 0.195226 0.225835 0.225988 0.209759 0.209761 0.215635 0.256504 0.251571 0.234317 0.231708 0.234300 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 O O C C C C C C C C C C C C -0.275006 -0.261571 0.010610 0.009050 0.011900 0.023776 0.031084 0.033849 0.163314 -0.060755 0.248853 -0.082339 0.180826 -0.033592 0.00000 -1.11660290e-02 -6.84121097e-01 -1.67172554e-03 2.15568654e+02 3.59734007e+00 1.21000102e+02 -1.81942582e-02 1.63866820e-02 9.80917444e+01 -1.7844 -0.0009 0.0004 0.0009 5.7065 17.9080 20.4741 31.0981 48.0809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0546 31.0865 45.6888 50.2599 83.2387 83.3698 93.4798 112.2339 136.4048 148.7161 150.4736 162.1236 173.5250 203.0306 223.7769 227.4270 241.2852 309.2881 344.1265 380.7028 421.0191 472.0705 504.5717 660.5409 706.4248 723.4279 730.9689 753.3205 793.5415 844.0093 860.0143 880.3144 890.6633 910.3406 938.4259 983.3530 991.8627 998.4374 1011.1307 1024.3727 1048.9321 1053.4862 1078.0696 1079.9354 1086.7447 1099.6869 1126.2242 1150.9450 1157.5689 1188.5509 1221.0239 1223.6229 1258.4772 1263.6835 1276.9160 1284.1414 1289.0979 1296.1028 1296.3542 1298.2191 1305.3354 1337.4679 1355.0627 1358.3751 1375.7113 1390.3380 1394.3132 1457.5591 1462.7824 1464.0122 1464.8020 1467.8800 1469.7848 1475.4500 1477.0604 1481.4906 1487.6641 1490.9694 1613.4396 1669.8192 2952.2343 2954.0128 2957.1465 2964.2346 2969.9112 2970.2304 2972.9415 2986.6697 2989.8978 2994.5873 2998.6709 3006.7459 3023.1521 3037.3997 3042.7228 3045.5622 3069.3778 3071.8317 3072.6520 3086.0706 3109.1725 3152.0893 4.1891 3.9921 2.1459 2.9482 2.6417 2.2638 2.3725 1.9291 1.7102 3.7949 2.0930 1.7428 5.0258 1.6812 3.9227 1.1335 3.2631 3.6502 3.9314 3.8037 3.1546 3.3185 3.7928 3.3636 6.2985 1.0617 1.0800 1.1069 1.1614 1.8798 1.2097 3.8190 2.1457 2.3289 1.1969 3.7339 1.0781 4.6274 1.1134 3.6407 3.2183 1.5976 2.4305 2.2791 2.3526 2.0483 2.9735 1.4500 3.0167 1.6586 1.2858 1.3845 1.2435 1.2942 1.1149 1.0555 1.3828 1.1195 1.3963 1.0959 1.4234 1.4255 1.6119 1.6268 1.5876 1.2181 1.2329 1.0472 1.0729 1.0734 1.0712 1.0685 1.0795 1.0762 1.0422 1.0802 1.0885 1.0973 11.2004 5.8335 1.0589 1.0588 1.0592 1.0592 1.0587 1.0373 1.0365 1.0968 1.0598 1.0991 1.0566 1.1020 1.1040 1.1042 1.0957 1.1048 1.1007 1.0993 1.1074 1.0963 1.0939 1.0921 0.0009 0.0023 0.0026 0.0044 0.0108 0.0093 0.0122 0.0143 0.0187 0.0494 0.0279 0.0270 0.0892 0.0408 0.1157 0.0345 0.1119 0.2057 0.2743 0.3248 0.3295 0.4357 0.5689 0.8647 1.8519 0.3274 0.3400 0.3701 0.4309 0.7889 0.5271 1.7437 1.0029 1.1371 0.6210 2.1273 0.6249 2.7179 0.6707 2.2509 2.0862 1.0447 1.6643 1.5661 1.6370 1.4594 2.2221 1.1317 2.3816 1.3804 1.1294 1.2214 1.1603 1.2176 1.0710 1.0255 1.3539 1.1081 1.3825 1.0882 1.4290 1.5024 1.7438 1.7686 1.7703 1.3873 1.4122 1.3108 1.3526 1.3555 1.3542 1.3565 1.3740 1.3803 1.3396 1.3969 1.4194 1.4372 17.1787 9.5834 5.4374 5.4437 5.4573 5.4833 5.5020 5.3920 5.3977 5.7643 5.5818 5.8070 5.5980 5.8700 5.9446 6.0019 5.9769 6.0375 6.1097 6.1115 6.1598 6.1515 6.2301 6.3933 0.0716 0.2930 0.2780 0.9946 1.1691 1.4039 0.6050 0.6400 0.0258 0.9834 0.0095 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