Gaussian 09 GINC-KIMIK2030 CBGUSER 000224047 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,10,9,3,8,5,2,7,6,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37NC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1;s2s7;s4;s7s9;s1;s1;s5;s6;s13;s14s15;s11;s12;s3;s3;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11033.inp" -scrdir="/scratch/" chk=000224047.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 000224047 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 7 11 12 3 4 8 5 19 20 6 9 6 13 14 8 10 21 10 22 23 17 24 25 18 26 27 15 28 16 29 16 30 31 32 33 34 35 36 37 1.3968 1.4841 1.484 1.5142 1.4283 1.3789 1.512 1.1058 1.1058 1.4633 1.3893 1.4332 1.3822 1.3868 1.4278 1.4198 1.084 1.396 1.0891 1.0856 1.5296 1.1132 1.1157 1.5297 1.1133 1.1154 1.4094 1.086 1.4077 1.0858 1.3933 1.0877 1.0884 1.0985 1.0958 1.095 1.0984 1.0959 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 11 3 3 4 2 2 2 5 5 19 2 2 6 3 3 6 4 4 5 1 1 8 2 2 7 4 4 10 7 7 9 1 1 1 17 17 24 1 1 1 18 18 26 5 5 15 6 6 16 13 13 16 14 14 15 11 11 11 32 32 33 12 12 12 35 35 36 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 12 4 8 8 5 19 20 19 20 20 6 9 9 6 13 13 5 14 14 8 10 10 7 21 21 10 22 22 9 23 23 17 24 25 24 25 25 18 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.9138 122.0044 116.0788 110.089 128.1122 121.7988 102.9733 111.752 111.7606 111.8332 111.8359 106.794 108.5506 119.6359 131.8134 110.082 129.0877 120.8303 108.3051 131.3582 120.3367 120.0244 120.4601 119.5154 118.4827 120.5775 120.9396 119.5883 120.4465 119.9652 120.9786 120.215 118.8064 111.736 108.9412 109.5391 110.2749 110.0722 106.1132 111.6498 108.9803 109.643 110.2353 110.0987 106.0734 118.4288 121.3609 120.2102 118.5056 121.0425 120.452 120.8767 119.174 119.9494 121.0219 119.1436 119.8345 111.3987 111.8829 111.1996 106.7025 107.6575 107.7657 111.4142 111.8374 111.2147 106.6626 107.7144 107.7646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 12 12 7 7 7 12 12 12 7 7 7 11 11 11 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 19 19 20 20 2 2 9 9 2 2 6 6 3 3 13 13 3 3 6 6 4 4 5 5 1 1 10 10 1 1 8 8 4 4 22 22 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 5 5 28 28 6 6 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 13 13 13 13 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 8 10 8 10 17 24 25 17 24 25 18 26 27 18 26 27 5 19 20 5 19 20 6 9 6 9 7 21 7 21 6 13 6 13 6 13 5 14 5 14 10 22 10 22 4 14 4 14 15 28 15 28 16 29 16 29 2 21 2 21 9 23 9 23 7 23 7 23 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 30 16 30 15 31 15 31 14 31 14 31 177.9727 -1.9109 -2.6818 177.4347 88.3323 -149.5795 -33.9123 -91.0498 31.0384 146.7056 88.788 -149.2035 -33.5046 -91.8306 30.178 145.8769 -0.0046 -120.1917 120.19 -179.9121 59.9008 -59.7175 0.0066 -179.9843 179.921 -0.0699 -179.9654 0.1402 0.1368 -179.7576 0.0009 -179.9993 120.1321 -59.868 -120.1419 59.8579 -0.0059 179.9969 179.9834 -0.0137 -0.085 -179.9903 179.9266 0.0213 0.003 -179.9995 -179.9969 0.0006 179.999 0.0002 -0.0012 -179.9999 179.9972 -0.0018 0.0003 -179.9987 -179.9372 -0.0432 -0.0526 179.8415 179.7841 -0.2557 -0.1 179.8602 0.1686 -179.7922 -179.9257 0.1135 -57.8453 61.4982 -177.9397 -179.1642 -59.8207 60.7414 64.0931 -176.5633 -56.0012 -57.7816 61.4911 -177.9689 -179.0647 -59.792 60.748 64.2491 -176.4782 -55.9383 0.0008 -179.9991 179.9996 -0.0003 -0.0007 179.9999 179.9983 -0.0011 0.0002 179.9996 -180.0 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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= 10731 NPrTT= 54391 LenC2= 9519 LenP2D= 30998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00374 0.00579 0.00790 0.00877 0.00889 0.01332 0.01506 0.01590 0.01715 0.01763 0.01795 0.01919 0.01964 0.02037 0.02067 0.02080 0.02086 0.02135 0.02167 0.02169 0.02187 0.02195 0.02587 0.03928 0.04300 0.04863 0.05351 0.05372 0.05508 0.05537 0.05550 0.05590 0.07084 0.08508 0.09019 0.09299 0.09605 0.12653 0.12990 0.14470 0.15985 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16047 0.16055 0.16105 0.21748 0.21942 0.22002 0.22483 0.22660 0.23442 0.24127 0.24483 0.24589 0.24930 0.25015 0.25174 0.27253 0.29243 0.29462 0.30021 0.30392 0.32019 0.32197 0.32258 0.32552 0.33050 0.33055 0.33588 0.33856 0.33958 0.34108 0.34142 0.34163 0.34243 0.34336 0.34915 0.35011 0.35089 0.35263 0.35297 0.35365 0.35675 0.35802 0.36177 0.38900 0.40038 0.41487 0.41847 0.42736 0.44311 0.45295 0.46515 0.46882 0.48131 0.48716 0.52514 RFO step: Lambda=-1.42141333D-06. 1 2 3 0.00164306 0.00000125 0.00000000 0.00000096 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.65376 2.78699 2.78668 2.88611 2.69666 2.64607 2.88555 2.09379 2.09390 2.78066 2.66817 2.70369 2.65413 2.67201 2.71354 2.71520 2.06784 2.66045 2.07187 2.06662 2.92618 2.09170 2.08999 2.92597 2.09182 2.09052 2.68219 2.07262 2.67359 2.07152 2.67807 2.07096 2.07169 2.08569 2.08865 2.09049 2.08568 2.08864 2.09064 2.12393 2.12289 2.03633 1.91533 2.24481 2.12300 1.79696 1.95254 1.95290 1.95165 1.95121 1.86090 1.90128 2.07655 2.30535 1.91675 2.26055 2.10588 1.89445 2.29126 2.09747 2.11468 2.11248 2.05602 2.09413 2.08481 2.10411 2.09368 2.10931 2.08015 2.12294 2.09425 2.06588 1.98683 1.88114 1.91111 1.90453 1.92440 1.85035 1.98740 1.88151 1.91076 1.90559 1.92322 1.84984 2.07879 2.10876 2.09564 2.07627 2.10945 2.09747 2.10018 2.09249 2.09051 2.10777 2.08905 2.08637 1.93955 1.93188 1.93031 1.88119 1.89265 1.88651 1.93879 1.93303 1.93054 1.88087 1.89250 1.88634 3.03165 -0.10967 -0.11916 3.02271 1.52262 -2.64551 -0.64021 -1.61019 0.50486 2.51016 1.52941 -2.63674 -0.63202 -1.62096 0.49608 2.50079 -0.00292 -2.10122 2.09504 -3.13364 1.05124 -1.03568 0.00378 -3.13577 3.13540 -0.00415 3.13891 0.01537 0.00933 -3.11421 0.00100 -3.14112 2.09991 -1.04221 -2.09813 1.04294 -0.00310 3.13919 3.13609 -0.00481 -0.00480 -3.13663 3.13940 0.00757 0.00119 -3.14100 -3.13993 0.00106 3.14140 0.00012 -0.00077 3.14113 3.14032 -0.00099 -0.00051 3.14136 3.13638 -0.02346 -0.00548 3.11786 3.13791 -0.01984 -0.00341 3.12201 0.00859 -3.11709 3.14058 0.01490 -1.04899 1.04073 3.13109 3.13223 -1.06124 1.02912 1.10664 -3.08682 -0.99646 -1.04194 1.04764 3.13868 3.13766 -1.05595 1.03509 1.11273 -3.08087 -0.98983 -0.00005 -3.14136 3.14124 -0.00007 -0.00031 3.14145 3.14101 -0.00042 0.00060 -3.14116 -3.14128 0.00015 0.00024 0.00004 0.00004 0.00000 0.00016 0.00001 -0.00003 -0.00001 -0.00001 0.00015 -0.00007 0.00019 0.00002 -0.00003 0.00012 -0.00009 -0.00005 0.00017 -0.00002 -0.00004 -0.00011 0.00005 -0.00009 -0.00009 0.00005 -0.00009 0.00021 -0.00006 0.00020 -0.00004 -0.00009 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00027 0.00002 -0.00029 -0.00001 -0.00001 0.00002 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00014 0.00005 0.00009 -0.00007 0.00003 0.00004 0.00004 -0.00008 0.00004 -0.00007 0.00000 0.00007 -0.00009 0.00002 0.00007 0.00009 -0.00005 -0.00004 -0.00009 0.00003 0.00006 0.00009 -0.00004 -0.00004 -0.00003 -0.00002 0.00005 0.00001 -0.00004 0.00003 0.00004 0.00003 -0.00007 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00003 0.00005 -0.00003 -0.00003 -0.00002 -0.00007 -0.00008 -0.00006 -0.00007 -0.00006 0.00001 0.00001 -0.00007 0.00000 0.00000 -0.00007 0.00001 0.00001 -0.00006 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00042 -0.00004 -0.00015 -0.00002 -0.00003 0.00043 -0.00021 0.00056 -0.00005 -0.00016 0.00031 -0.00030 -0.00015 0.00039 -0.00005 -0.00012 -0.00043 0.00010 -0.00017 -0.00038 0.00011 -0.00017 0.00054 -0.00019 0.00052 -0.00011 -0.00032 0.00000 -0.00003 0.00004 -0.00007 -0.00004 0.00006 -0.00007 -0.00005 0.00101 0.00003 -0.00103 -0.00008 0.00000 0.00008 0.00031 -0.00017 -0.00005 -0.00009 0.00010 -0.00010 -0.00005 -0.00005 0.00010 -0.00009 0.00008 0.00002 -0.00009 0.00011 -0.00002 -0.00066 0.00019 0.00047 -0.00033 0.00024 0.00009 0.00018 -0.00045 0.00027 -0.00035 -0.00005 0.00039 -0.00032 0.00029 0.00019 0.00090 -0.00059 -0.00045 -0.00036 0.00041 -0.00003 0.00100 -0.00066 -0.00033 -0.00013 -0.00007 0.00020 0.00005 -0.00015 0.00010 0.00016 0.00014 -0.00031 -0.00007 0.00018 -0.00011 -0.00013 0.00032 0.00051 -0.00039 -0.00032 -0.00002 -0.00007 0.00022 0.00055 -0.00040 -0.00033 -0.00001 -0.00172 -0.00208 -0.00098 -0.00135 -0.00095 0.00019 -0.00009 -0.00166 -0.00052 -0.00080 -0.00101 0.00032 0.00014 -0.00030 0.00103 0.00085 0.00002 0.00002 0.00029 -0.00033 -0.00033 -0.00006 0.00001 -0.00016 0.00034 0.00017 -0.00024 -0.00020 -0.00063 -0.00059 -0.00005 -0.00003 -0.00010 -0.00008 -0.00022 -0.00020 -0.00004 0.00003 0.00016 0.00023 0.00031 0.00025 0.00010 0.00003 0.00006 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00006 -0.00007 0.00002 0.00000 0.00024 0.00020 0.00060 0.00056 0.00023 -0.00020 -0.00013 -0.00056 -0.00033 0.00010 -0.00027 0.00016 0.00028 -0.00008 0.00044 -0.00051 -0.00087 -0.00036 -0.00015 -0.00051 0.00000 0.00043 0.00003 0.00052 -0.00058 -0.00097 -0.00049 -0.00039 -0.00078 -0.00029 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00001 2.65416 2.78730 2.78696 2.88603 2.69709 2.64602 2.88540 2.09378 2.09387 2.78109 2.66796 2.70425 2.65408 2.67185 2.71385 2.71490 2.06769 2.66084 2.07182 2.06650 2.92575 2.09179 2.08983 2.92559 2.09194 2.09035 2.68273 2.07243 2.67411 2.07140 2.67776 2.07097 2.07166 2.08573 2.08859 2.09045 2.08574 2.08857 2.09059 2.12494 2.12291 2.03530 1.91525 2.24481 2.12308 1.79727 1.95237 1.95285 1.95156 1.95130 1.86080 1.90123 2.07651 2.30545 1.91665 2.26063 2.10590 1.89437 2.29137 2.09745 2.11402 2.11267 2.05649 2.09380 2.08505 2.10420 2.09386 2.10886 2.08042 2.12259 2.09420 2.06627 1.98651 1.88143 1.91131 1.90543 1.92381 1.84990 1.98704 1.88193 1.91073 1.90660 1.92256 1.84951 2.07866 2.10868 2.09584 2.07631 2.10930 2.09757 2.10035 2.09263 2.09021 2.10770 2.08923 2.08626 1.93943 1.93220 1.93082 1.88080 1.89232 1.88649 1.93872 1.93325 1.93110 1.88047 1.89216 1.88632 3.02993 -0.11175 -0.12014 3.02136 1.52167 -2.64533 -0.64030 -1.61185 0.50434 2.50937 1.52840 -2.63642 -0.63188 -1.62126 0.49711 2.50164 -0.00290 -2.10120 2.09534 -3.13398 1.05091 -1.03574 0.00379 -3.13593 3.13573 -0.00399 3.13867 0.01517 0.00870 -3.11480 0.00095 -3.14114 2.09981 -1.04229 -2.09835 1.04274 -0.00314 3.13922 3.13624 -0.00459 -0.00448 -3.13638 3.13950 0.00760 0.00125 -3.14101 -3.13989 0.00104 3.14139 0.00011 -0.00076 3.14115 3.14026 -0.00107 -0.00049 3.14136 3.13663 -0.02326 -0.00488 3.11842 3.13814 -0.02005 -0.00354 3.12146 0.00826 -3.11699 3.14031 0.01506 -1.04871 1.04066 3.13153 3.13171 -1.06211 1.02876 1.10648 -3.08734 -0.99647 -1.04151 1.04767 3.13920 3.13708 -1.05692 1.03461 1.11235 -3.08165 -0.99012 -0.00005 -3.14138 3.14124 -0.00009 -0.00031 3.14147 3.14103 -0.00039 0.00058 -3.14119 -3.14127 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000059 0.006717 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.629083e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 7 11 12 3 4 8 5 19 20 6 9 6 13 14 8 10 21 10 22 23 17 24 25 18 26 27 15 28 16 29 16 30 31 32 33 34 35 36 37 1.4043 1.4748 1.4746 1.5273 1.427 1.4002 1.527 1.108 1.108 1.4715 1.4119 1.4307 1.4045 1.414 1.4359 1.4368 1.0943 1.4079 1.0964 1.0936 1.5485 1.1069 1.106 1.5484 1.1069 1.1063 1.4194 1.0968 1.4148 1.0962 1.4172 1.0959 1.0963 1.1037 1.1053 1.1062 1.1037 1.1053 1.1063 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 11 3 3 4 2 2 2 5 5 19 2 2 6 3 3 6 4 4 5 1 1 8 2 2 7 4 4 10 7 7 9 1 1 1 17 17 24 1 1 1 18 18 26 5 5 15 6 6 16 13 13 16 14 14 15 11 11 11 32 32 33 12 12 12 35 35 36 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 12 4 8 8 5 19 20 19 20 20 6 9 9 6 13 13 5 14 14 8 10 10 7 21 21 10 22 22 9 23 23 17 24 25 24 25 25 18 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.6924 121.6324 116.6732 109.7403 128.6179 121.6388 102.9581 111.8721 111.8931 111.8212 111.7959 106.6217 108.9355 118.9777 132.0866 109.8215 129.5202 120.6583 108.5441 131.2794 120.1765 121.1624 121.0363 117.8013 119.9845 119.4506 120.5567 119.9591 120.8545 119.184 121.6356 119.9919 118.3662 113.8367 107.7815 109.4987 109.1217 110.2598 106.0174 113.8699 107.8027 109.4784 109.1824 110.1925 105.9882 119.1058 120.8229 120.0713 118.9614 120.8624 120.1762 120.3317 119.8907 119.7776 120.7663 119.6936 119.5401 111.1283 110.6886 110.5986 107.7841 108.4407 108.0891 111.0845 110.7546 110.612 107.7659 108.432 108.079 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 12 12 7 7 7 12 12 12 7 7 7 11 11 11 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 19 19 20 20 2 2 9 9 2 2 6 6 3 3 13 13 3 3 6 6 4 4 5 5 1 1 10 10 1 1 8 8 4 4 22 22 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 5 5 28 28 6 6 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 13 13 13 13 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 8 10 8 10 17 24 25 17 24 25 18 26 27 18 26 27 5 19 20 5 19 20 6 9 6 9 7 21 7 21 6 13 6 13 6 13 5 14 5 14 10 22 10 22 4 14 4 14 15 28 15 28 16 29 16 29 2 21 2 21 9 23 9 23 7 23 7 23 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 30 16 30 15 31 15 31 14 31 14 173.7007 -6.2835 -6.8274 173.1884 87.2395 -151.5767 -36.6813 -92.2573 28.9265 143.8218 87.6286 -151.0741 -36.2123 -92.8742 28.4231 143.2849 -0.1673 -120.3911 120.037 -179.5445 60.2318 -59.3402 0.2165 -179.6664 179.6449 -0.238 179.8462 0.8805 0.5348 -178.431 0.0574 -179.9729 120.3161 -59.7141 -120.2138 59.756 -0.1776 179.8621 179.6844 -0.2759 -0.2749 -179.7156 179.8743 0.4336 0.0682 -179.9663 -179.9047 0.0608 179.9891 0.0067 -0.0439 179.9736 179.9272 -0.0569 -0.0293 179.9867 179.7015 -1.3444 -0.3138 178.6403 179.7892 -1.137 -0.1955 178.8782 0.4922 -178.5961 179.9422 0.8539 -60.1028 59.6296 179.3984 179.4633 -60.8043 58.9645 63.4056 -176.862 -57.0932 -59.699 60.0253 179.8331 179.7745 -60.5013 59.3066 63.7549 -176.5208 -56.713 -0.0031 -179.9867 179.9795 -0.0042 -0.0176 179.9917 179.9666 -0.0241 0.0342 -179.9751 -179.9821 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,10,9,3,8,5,2,7,6,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37NC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1;s2s7;s4;s7s9;s1;s1;s5;s6;s13;s14s15;s11;s12;s3;s3;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689968 0.000000 5.044693 1.514231 0.000000 4.209521 1.428290 2.412185 0.000000 6.046801 2.367895 1.511975 2.347965 0.000000 5.648377 2.347608 2.414199 1.463341 1.433228 0.000000 1.396816 2.412063 3.866732 2.812778 4.721477 4.253565 0.000000 2.446565 1.378932 2.602271 2.452976 3.722996 3.662872 1.427830 0.000000 3.723752 2.435720 3.722984 1.389329 3.715643 2.604326 2.450488 2.842131 0.000000 2.444926 2.785012 4.283975 2.407116 4.699647 3.826144 1.419805 2.460084 1.395962 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10.245686 5.381189 1.106319 6.324822 6.029235 3.485147 7.729760 6.124552 3.914450 5.022377 2.521344 2.520124 9.015250 9.580561 11.049822 11.278402 6.017155 5.117224 6.140635 1.792823 1.790102 0.000000 1.0957016 0.1978270 0.1723723 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= 212 212 212 212 212 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 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= 10731 NPrTT= 54391 LenC2= 9490 LenP2D= 30822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.89D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 211 211 211 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -712.659859300783 -712.778175734099 -0.118316433316 -712.957681292716 -0.179505558618 -712.959376165891 -0.001694873175 -712.984521678292 -0.025145512401 -712.985018555216 -0.000496876925 -712.985105745345 -0.000087190128 -712.985125348672 -0.000019603327 -712.985100381999 0.000024966673 -712.985099967500 0.000000414499 -712.985100821605 -0.000000854105 -712.985100899982 -0.000000078377 -712.985100917924 -0.000000017942 -712.985100919127 -0.000000001203 -712.985100919349 -0.000000000222 -712.985100919351 -0.000000000002 -712.985100919 16 7.097861863261e+02 -4.101185204714e+03 1.455479375334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42835717e+00 -3.29722608e-01 6.50520878e-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 37 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014265967 -0.001090902 0.000538905 -0.010626426 0.002032847 0.000226723 0.000980067 -0.003740785 0.000636588 -0.008926154 -0.013073356 0.002573806 0.009976582 0.004497229 -0.000937583 0.011303112 -0.014109034 0.002856351 0.012609144 -0.005653533 0.000981862 0.006162282 0.003934712 -0.000759235 0.000497338 0.009796494 -0.002442087 0.001156683 0.004156460 -0.000898906 -0.005697042 -0.004005662 -0.006542957 -0.004680141 0.005545252 0.005719568 -0.006825653 -0.002870614 0.000572150 -0.007709179 0.008863968 -0.001749962 -0.010368102 -0.009626557 0.001972839 -0.001544023 0.013353828 -0.002689962 -0.000181575 0.004693532 0.003922405 -0.001043620 -0.004417968 -0.003852503 0.000052493 -0.001113743 0.001053407 0.000027042 -0.001456437 -0.000541279 0.001241523 -0.005702783 0.000095358 -0.000783357 0.004867421 -0.000876089 0.002396260 0.003940613 0.000263261 -0.003781131 0.000217576 0.001971637 0.003549877 -0.005051017 0.003199815 -0.003687032 0.000932168 -0.002094330 0.004786428 0.003763674 -0.002896466 -0.001690440 -0.006645795 0.001353186 0.001088591 0.006736588 -0.001362859 -0.005865544 -0.000681688 0.000154173 -0.004430454 0.003250525 -0.000644946 -0.004187233 0.001231553 0.000073250 0.003250515 -0.004894955 0.002867290 0.005155875 0.005520909 -0.001700060 -0.004381759 -0.000141518 -0.000349529 0.004521752 0.003716953 -0.002634246 0.003387334 -0.006775955 0.001940424 0.014265967 0.005091982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.990577015618 -712.990872347571 -0.000295331953 -712.990872057681 0.000000289891 -712.990943290459 -0.000071232778 -712.990941390082 0.000001900376 -712.990943885223 -0.000002495141 -712.990943868606 0.000000016617 -712.990943894183 -0.000000025576 -712.990943894757 -0.000000000574 -712.990943894922 -0.000000000166 -712.990943894929 -0.000000000007 -712.990943895 11 7.091735258969e+02 -4.079073732331e+03 1.444760123204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -14.013294 -9.940075 -9.934896 -9.934521 -9.900280 -9.898753 -9.897877 -9.897068 -9.894293 -9.892773 -9.892662 -9.891396 -9.890818 -9.890572 -9.889988 -9.889944 -9.889322 -9.888300 -0.862088 -0.792068 -0.751164 -0.713973 -0.701177 -0.684465 -0.663894 -0.658502 -0.625171 -0.612164 -0.580366 -0.571902 -0.541012 -0.514194 -0.509628 -0.494667 -0.464331 -0.449286 -0.439145 -0.411947 -0.404043 -0.400054 -0.390013 -0.388236 -0.378819 -0.377313 -0.368134 -0.363018 -0.353443 -0.348938 -0.345314 -0.333533 -0.327507 -0.317498 -0.315624 -0.307920 -0.306575 -0.302172 -0.296408 -0.279612 -0.276404 -0.255713 -0.213458 -0.205569 -0.205426 -0.148960 -0.040812 -0.030900 -0.015054 0.019947 0.071524 0.078859 0.091447 0.095727 0.098746 0.102887 0.106794 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1.173779 1.190394 1.212371 1.220682 1.231076 1.243927 1.290267 1.317056 1.408852 1.435364 1.461774 1.481075 1.486837 1.581026 22.291840 22.469959 22.515410 22.531277 22.554027 22.592512 22.611541 22.619768 22.638004 22.643509 22.663658 22.686320 22.721698 22.756544 22.779832 22.810033 22.842910 31.572159 22.046890 15.957411 15.959130 15.959146 15.952884 15.955782 15.953127 15.952595 15.954432 15.956150 15.954691 15.956438 15.954931 15.957151 15.957159 15.954685 15.953105 15.952037 1.792544 1.461445 1.505520 1.498720 1.401504 1.555492 1.558646 1.618129 1.633548 1.543837 1.398806 1.490333 1.437565 1.513047 1.427153 1.420013 1.135963 1.157946 1.233551 1.293636 1.202504 1.139090 1.149436 0.974374 1.243519 1.241925 1.243937 1.321705 1.217167 1.305990 1.306323 1.165132 1.195283 1.300983 1.083649 1.042825 1.300450 1.099727 1.411563 1.443909 1.479124 1.189822 1.149540 1.184828 1.287421 1.541397 1.444929 1.350673 1.461386 1.564833 1.140294 1.167661 1.402308 1.083309 1.324417 1.192188 1.245643 1.128413 1.198293 1.225154 1.284351 1.127155 1.238468 1.200375 1.449193 1.311968 1.055580 0.968016 1.096296 1.023430 1.200184 1.222177 1.344911 1.302835 1.208267 1.230535 1.288698 1.385633 1.673856 1.316717 1.120717 1.359313 1.189822 1.306935 1.585130 1.373688 1.279240 1.606426 1.504789 1.594408 1.263491 1.324029 1.683509 1.468699 1.740457 1.984938 1.753637 1.387448 1.582227 1.707082 1.651426 1.542112 1.637237 1.852599 1.896509 2.128058 2.092559 1.909548 1.802876 1.913327 1.481293 2.019464 1.826513 2.380721 2.242083 2.208984 2.189431 2.474932 1.816493 2.096359 1.793852 1.625625 1.771514 1.830427 1.924082 1.721234 2.032214 2.169538 1.803271 2.205183 2.320335 2.220517 3.077384 2.984511 2.503541 2.433969 2.474645 2.175841 2.359085 2.571202 2.584804 2.566313 2.300322 2.408505 2.406232 2.899698 2.938575 3.002910 2.978850 2.961255 2.903821 2.867599 2.951631 2.950532 2.865261 2.833131 2.800446 2.728889 2.844043 2.767141 2.563477 2.596765 2.656890 2.551705 2.658273 2.730740 2.689799 2.689045 2.803048 2.834975 2.770236 2.846601 2.709741 3.013594 2.825636 2.849181 2.958218 2.897889 2.809570 2.928557 2.907711 4.112336 57.411858 57.407643 57.407071 57.409003 57.412771 57.407409 57.389765 57.391768 57.402947 57.388863 57.412818 57.396112 57.390340 57.394642 57.402418 57.387552 57.383940 80.070607 7.091735258969D+02 PT1448.300S Sat Dec 2 20:17:48 2017 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.187245 0.326102 -0.711521 0.179478 0.292055 0.184506 0.523112 -0.633875 -0.441659 -0.412016 -0.383948 -0.383958 -0.443909 -0.418686 -0.247340 -0.243772 -0.674798 -0.676057 0.239844 0.239558 0.243007 0.237453 0.225198 0.217201 0.217330 0.219116 0.218198 0.243612 0.241056 0.224392 0.224193 0.245606 0.218973 0.216161 0.246692 0.220009 0.215931 0.00000 -9.89875 -9.89788 -9.89707 -9.89429 -9.89277 -9.89266 -9.89140 -9.89082 -9.89057 -9.88999 -9.88994 -9.88932 -9.88830 -0.86209 -0.79207 -0.75116 -0.71397 -0.70118 -0.68446 -0.66389 -0.65850 -0.62517 -0.61216 -0.58037 -0.57190 -0.54101 -0.51419 -0.50963 -0.49467 -0.46433 -0.44929 -0.43914 -0.41195 -0.40404 -0.40005 -0.39001 -0.38824 -0.37882 -0.37731 -0.36813 -0.36302 -0.35344 -0.34894 -0.34531 -0.33353 -0.32751 -0.31750 -0.31562 -0.30792 -0.30657 -0.30217 -0.29641 -0.27961 -0.27640 -0.25571 -0.21346 -0.20557 -0.20543 -0.14896 -0.04081 -0.03090 -0.01505 0.01995 0.07152 0.07886 0.09145 0.09573 0.09875 0.10289 0.10679 0.11202 0.11892 0.12589 0.12748 0.13895 0.14048 0.14704 0.15247 0.15459 0.15487 0.16189 0.16740 0.17251 0.17856 0.18636 0.18942 0.20005 0.20089 0.20612 0.22021 0.22535 0.22927 0.23477 0.23857 0.24458 0.25027 0.25414 0.27047 0.27632 0.27908 0.28085 0.28852 0.29128 0.29810 0.31075 0.31347 0.31783 0.32628 0.34333 0.34481 0.35037 0.35417 0.35925 0.36649 0.36850 0.37600 0.37811 0.38003 0.39088 0.40172 0.40654 0.41748 0.42009 0.42264 0.42693 0.42825 0.43604 0.44265 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15909 0.83118 0.80559 0.72787 0.93651 0.95307 1.20434 0.04592 0.09757 0.41034 1.17439 0.81368 0.75213 0.44690 0.92372 0.89732 0.75993 -0.11175 -0.16674 0.20062 1.17421 0.81413 0.72012 0.69103 0.86088 0.91039 0.92682 0.19570 0.16777 0.24400 1.17429 0.81377 0.74805 0.45503 0.90309 0.91427 0.81236 -0.05500 -0.16636 0.21679 1.17438 0.81377 0.75295 0.42611 0.91643 0.89594 0.77146 -0.08616 -0.14208 0.20608 1.17436 0.81373 0.75433 0.45308 0.91423 0.91734 0.77375 -0.06213 -0.13704 0.21301 1.17442 0.81407 0.76584 0.30930 0.83118 0.93894 0.79265 -0.10007 -0.19999 0.19067 1.17425 0.81395 0.73618 0.59314 0.91670 0.91284 0.82433 0.14181 0.21841 0.28511 1.17436 0.81398 0.74702 0.56374 0.91962 0.93367 0.76399 0.11493 0.15221 0.24637 1.17430 0.81409 0.74405 0.53797 0.92254 0.89945 0.81347 0.08683 0.11577 0.28294 1.17432 0.81428 0.73323 0.63569 0.87635 0.85249 0.90324 0.15316 0.11636 0.13678 1.17432 0.81428 0.73313 0.63595 0.92381 0.80767 0.90082 0.18642 0.08242 0.13668 1.17436 0.81404 0.74804 0.56573 0.91934 0.93064 0.77121 0.04888 0.20506 0.25020 1.17435 0.81405 0.74814 0.54639 0.91376 0.93098 0.77561 0.06014 0.18866 0.25228 1.17441 0.81417 0.75373 0.52005 0.93001 0.90478 0.76876 0.14222 -0.01386 0.25136 1.17442 0.81414 0.75461 0.52171 0.92224 0.91760 0.76109 0.06458 0.05757 0.24872 1.17426 0.81437 0.72656 0.67987 0.92189 0.89963 0.88291 0.22877 0.18466 0.15145 1.17426 0.81436 0.72661 0.68049 0.92583 0.89408 0.88447 0.23831 0.17358 0.15367 0.50616 0.25390 0.50613 0.25424 0.51835 0.24130 0.51704 0.25094 0.51870 0.25647 0.51665 0.26415 0.51591 0.25967 0.51667 0.26264 0.51603 0.25867 0.51693 0.24687 0.51683 0.24891 0.51647 0.26278 0.51661 0.26314 0.51052 0.24890 0.51026 0.27418 0.50909 0.27828 0.51091 0.24727 0.51021 0.27353 0.50908 0.27839 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.171482 0.309808 -0.705046 0.183710 0.271119 0.185351 0.482993 -0.616722 -0.429893 -0.391422 -0.395894 -0.395488 -0.427512 -0.404362 -0.245636 -0.236684 -0.664374 -0.665656 0.239939 0.239625 0.240355 0.232013 0.224825 0.219203 0.224423 0.220694 0.225299 0.236195 0.234256 0.220743 0.220241 0.240580 0.215556 0.212634 0.241815 0.216263 0.212529 0.00000 1.40846381e+00 -3.17794728e-01 4.70142722e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5800 -0.8078 0.1195 3.6719 -90.5908 -96.1179 -113.6649 0.3901 -0.1026 -3.0102 9.5337 4.0067 -13.5403 0.3901 -0.1026 -3.0102 3.5935 5.3926 0.2732 -19.1173 0.9873 -1.0462 -1.9389 -3.1466 -1.8253 0.4630 -6416.5504 -1258.3134 -265.6373 -3.1996 -13.6494 -5.7027 -38.8833 -9.8501 -20.5339 -1283.6109 -1289.8226 -273.7003 -45.7667 -0.6196 2.1280 0 -712.9909439 7.557E-9 9.447E-5 7.088067,2.9788486,-10.0669157,0.2900267,-0.076287,-2.2380086 C01 [X(C17H19N1)] 1.4084638 -0.3177947 0.0470143 @ -0.000113610 0.000082441 0.000010711 0.000091608 -0.000129883 -0.000000618 -0.000033381 0.000072151 -0.000043817 0.000079286 0.000247624 -0.000040318 -0.000033599 -0.000232175 0.000043189 -0.000105055 0.000215247 -0.000023928 -0.000341022 0.000244094 -0.000055377 0.000041660 -0.000263469 0.000026612 -0.000129504 -0.000083921 0.000027114 0.000248936 0.000007027 0.000012320 0.000197738 -0.000098750 0.000045747 0.000176132 0.000014746 -0.000035952 0.000062905 -0.000227214 0.000030799 0.000179484 0.000043351 -0.000012542 -0.000055287 0.000205879 -0.000030973 -0.000234302 -0.000096009 0.000012416 -0.000039103 -0.000074933 -0.000156398 -0.000024731 0.000070286 0.000152669 0.000004317 0.000008608 -0.000003519 0.000010098 0.000000757 0.000012724 -0.000019880 0.000046131 -0.000002381 -0.000046591 -0.000035884 0.000010236 0.000004979 -0.000044344 0.000033657 0.000020288 0.000004517 -0.000091654 0.000079655 -0.000014149 0.000068507 0.000015411 -0.000005462 0.000101165 0.000062976 0.000000789 -0.000077148 0.000048141 0.000050962 -0.000009201 0.000019833 -0.000043859 0.000006607 -0.000015566 0.000043824 -0.000010000 -0.000020652 -0.000031464 0.000001166 -0.000009365 0.000013395 0.000017467 -0.000029810 0.000032448 0.000017677 -0.000021610 0.000011065 0.000035267 -0.000012958 -0.000014452 -0.000021972 -0.000035228 -0.000016070 -0.000011486 -0.000022192 -0.000003302 -0.000038764 218.1885999999999 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,10,9,3,8,5,2,7,6,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37NC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1;s2s7;s4;s7s9;s1;s1;s5;s6;s13;s14s15;s11;s12;s3;s3;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000224047 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,10,9,3,8,5,2,7,6,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37NC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1;s2s7;s4;s7s9;s1;s1;s5;s6;s13;s14s15;s11;s12;s3;s3;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21068.inp" -scrdir="/scratch/" chk=000224047-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 000224047 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000340 0.000094 0.012266 0.003777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.405258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.1491251423 218 508 218 64 64 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 0 218.1885999999999 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,10,9,3,8,5,2,7,6,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37NC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1;s2s7;s4;s7s9;s1;s1;s5;s6;s13;s14s15;s11;s12;s3;s3;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744760 0.000000 5.109514 1.527262 0.000000 4.270859 1.427014 2.416843 0.000000 6.123430 2.389569 1.526966 2.356117 0.000000 5.718632 2.358889 2.420791 1.471461 1.430733 0.000000 1.404313 2.456077 3.920544 2.866599 4.788864 4.316304 0.000000 2.474060 1.400238 2.638676 2.468472 3.767563 3.693399 1.435942 0.000000 3.764985 2.445854 3.747501 1.411936 3.746168 2.635111 2.483648 2.845896 0.000000 2.473292 2.806487 4.319223 2.441504 4.743642 3.868063 1.436821 2.459870 1.407850 0.000000 1.474811 4.968945 6.419956 5.192182 7.279840 6.662508 2.514616 3.832604 4.329723 2.923188 0.000000 1.474648 4.323311 5.418659 5.205319 6.676685 6.561621 2.513739 2.924633 4.995303 3.831387 2.510422 0.000000 7.517681 3.774841 2.652119 3.689789 1.404504 2.463524 6.191825 5.128728 5.031283 6.114585 8.684094 8.011472 0.000000 6.864371 3.747192 3.760474 2.628647 2.465785 1.413969 5.466605 5.032011 3.350693 4.737273 7.643209 7.832337 2.857699 0.000000 8.418925 4.760145 3.905237 4.275017 2.434454 2.824483 7.037641 6.158410 5.432117 6.692418 9.454269 9.079465 1.419355 2.461981 0.000000 8.132961 4.744852 4.329096 3.862203 2.818225 2.436869 6.728653 6.114204 4.741587 6.109323 8.993100 8.997048 2.460603 1.414803 1.417176 0.000000 2.533504 5.706649 7.163512 5.785093 7.927591 7.218144 3.365594 4.675974 4.809597 3.489683 1.548467 3.394307 9.315410 8.094030 10.006252 9.460345 0.000000 2.533755 4.814837 5.716963 5.811135 7.046846 7.078437 3.368539 3.493694 5.742921 4.681154 3.400633 1.548360 8.315975 8.382406 9.449109 9.473704 4.612654 0.000000 5.406233 2.195669 1.107986 3.181953 2.194771 3.184794 4.342987 3.009229 4.441450 4.892842 6.781921 5.513198 3.021801 4.453336 4.331750 4.902421 7.387105 5.922461 0.000000 5.402539 2.195976 1.108044 3.179886 2.194500 3.183920 4.339198 3.004557 4.436934 4.889626 6.742419 5.557258 3.021667 4.452779 4.331582 4.902194 7.668712 5.550555 1.777011 0.000000 2.731393 2.159802 2.901478 3.452147 4.288474 4.515848 2.203854 1.094252 3.939749 3.462107 4.197955 2.587605 5.545129 5.906548 6.722883 6.869399 5.095604 2.931978 3.027196 3.009234 0.000000 4.637195 3.449568 4.603794 2.187115 4.292792 2.964329 3.467510 3.942157 1.096386 2.165508 4.948374 5.957609 5.426114 3.200473 5.549518 4.608925 5.269465 6.724466 5.316350 5.313037 5.036076 0.000000 2.719696 3.899826 5.410039 3.421434 5.765334 4.774600 2.198037 3.457720 2.154298 1.093608 2.573438 4.185653 7.110940 5.462073 7.584095 6.868860 2.922520 5.089337 5.968348 5.970938 4.380239 2.462093 0.000000 2.096972 5.759039 7.140379 6.119751 8.108359 7.584137 3.355519 4.520936 5.334925 3.941578 1.106877 2.557494 9.505918 8.611463 10.341624 9.941056 2.178494 3.101587 7.485142 7.334439 4.675714 5.975241 3.618326 0.000000 2.118284 4.997317 6.486992 4.981169 7.177047 6.414855 2.679919 4.055955 3.959709 2.638377 1.105976 3.364643 8.565031 7.269752 9.218933 8.645460 2.192484 3.998190 7.008993 6.789695 4.604491 4.423490 2.076220 1.767465 0.000000 2.097157 5.324608 6.442430 6.125905 7.680867 7.510838 3.353627 3.941914 5.778259 4.517400 2.555540 1.106945 9.020419 8.742882 10.067782 9.941032 3.092511 2.179237 6.461950 6.629911 3.632540 6.666859 4.660656 2.344770 3.588422 0.000000 2.118099 3.957168 4.870520 4.997846 6.200744 6.247546 2.676143 2.637399 5.024102 4.051476 3.362438 1.106258 7.479919 7.569874 8.613109 8.647443 3.987151 2.191737 4.771659 5.074753 2.089728 6.044411 4.591022 3.589089 4.205828 1.767406 0.000000 8.035951 4.327365 2.947632 4.535391 2.180402 3.462493 6.783404 5.576898 5.925531 6.894944 9.295243 8.351261 1.096781 3.954456 2.185766 3.453434 9.970266 8.556090 3.067640 3.067802 5.795824 6.418119 7.933777 10.053084 9.256723 9.367310 7.739032 0.000000 6.924966 4.283617 4.608942 2.951671 3.465326 2.188877 5.573045 5.417869 3.194823 4.594917 7.506590 8.044294 3.953879 1.096200 3.453841 2.182311 7.861917 8.668848 5.321229 5.320525 6.394817 2.692907 5.127683 8.509136 7.030041 8.889055 7.891120 5.050619 0.000000 9.488526 5.798855 4.821333 5.369311 3.428707 3.920346 8.114549 7.190041 6.522775 7.788318 10.543409 10.104037 2.183097 3.450438 1.095906 2.179918 11.093623 10.434563 5.145375 5.145338 7.693774 6.602727 8.675945 11.422101 10.310259 11.098562 9.602591 2.515067 4.352574 0.000000 9.039527 5.778398 5.424252 4.786898 3.914453 3.431736 7.639791 7.125017 5.492007 6.892386 9.807379 9.975136 3.449660 2.177193 2.177664 1.096289 10.215098 10.475971 5.982854 5.982750 7.920877 5.171285 7.553127 10.778059 9.394280 10.897123 9.658959 4.352918 2.508885 2.501949 0.000000 2.821100 5.297732 6.754396 5.188966 7.362108 6.557449 3.196195 4.475529 4.156804 2.997743 2.201810 3.881019 8.718663 7.335748 9.314296 8.698994 1.103697 5.204364 6.970977 7.390322 5.066039 4.515505 2.408627 3.104477 2.570127 3.781330 4.257174 9.433338 7.052308 10.393731 9.407337 0.000000 2.811503 6.040770 7.403672 6.311099 8.294277 7.727408 3.795320 4.916750 5.502965 4.208051 2.197419 3.208242 9.666847 8.690353 10.450069 10.011285 1.105267 4.540412 7.473163 7.907367 5.143530 6.063993 3.833867 2.530800 3.111173 2.629554 3.662148 10.237537 8.550393 11.521101 10.813397 1.784641 0.000000 3.479274 6.683018 8.168768 6.644993 8.865866 8.064640 4.321653 5.688140 5.543615 4.258994 2.197005 4.316839 10.251483 8.843677 10.871860 10.236193 1.106239 5.381670 8.444561 8.658205 6.132490 5.849496 3.481524 2.518031 2.523248 3.902120 5.010548 10.949289 8.506413 11.963249 10.930446 1.792859 1.790156 0.000000 2.817826 4.168327 4.938917 5.221650 6.259053 6.381639 3.197337 3.002023 5.337258 4.479469 3.883869 2.201160 7.479386 7.696105 8.626201 8.715870 5.202180 1.103693 5.251726 4.638535 2.414615 6.345241 5.058833 3.786514 4.265063 3.104650 2.570796 7.690287 8.058293 9.584921 9.729117 5.634925 5.273291 6.016570 0.000000 2.815877 5.508890 6.518664 6.338075 7.755317 7.651856 3.804893 4.217088 6.080499 4.929984 3.221231 2.198158 9.047306 8.882774 10.108114 10.031060 4.548246 1.105261 6.840326 6.331160 3.846145 6.969258 5.144807 2.643966 3.681341 2.530678 3.111194 9.352621 9.068517 11.112301 10.990475 5.283250 4.600044 5.125801 1.784425 0.000000 3.479583 5.549388 6.266759 6.670882 7.688439 7.872535 4.321466 4.258251 6.717249 5.690368 4.324133 2.197140 8.892297 9.221278 10.104957 10.245685 5.381188 1.106319 6.324822 6.029235 3.485147 7.729759 6.124551 3.914449 5.022376 2.521344 2.520124 9.015250 9.580560 11.049821 11.278402 6.017154 5.117224 6.140635 1.792823 1.790102 0.000000 C17H19N 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 0 218.1885999999999 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,10,9,3,8,5,2,7,6,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37NC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1;s2s7;s4;s7s9;s1;s1;s5;s6;s13;s14s15;s11;s12;s3;s3;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0957015 0.1978270 0.1723723 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= 10731 NPrTT= 54391 LenC2= 9490 LenP2D= 30822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.89D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 211 211 211 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -712.685566392555 -712.795625446008 -0.110059053453 -712.964173663494 -0.168548217486 -712.965863525662 -0.001689862169 -712.990115150720 -0.024251625058 -712.990708743241 -0.000593592521 -712.990801063780 -0.000092320539 -712.990820491436 -0.000019427656 -712.990944747700 -0.000124256264 -712.990944290247 0.000000457453 -712.990945104458 -0.000000814211 -712.990945160404 -0.000000055946 -712.990945177863 -0.000000017459 -712.990945178845 -0.000000000982 -712.990945178924 -0.000000000079 -712.990945178918 0.000000000006 -712.990945179 16 7.091735330169e+02 -4.079073627397e+03 1.444760024058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186759. 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= 23871 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= 9.86D-15 1.00D-09 XBig12= 9.45D+02 2.52D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 1.72D+02 2.86D+00. 111 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 6.55D-01 8.52D-02. 111 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 1.99D-04 1.02D-03. 65 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 3.50D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 4.94D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 1.73D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.227 -0.228 188.429 0.376 11.357 101.401 615.145 -0.362 382.571 2.067 41.235 164.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2531.500S Sat Dec 2 20:28:39 2017 -14.01331 -9.94008 -9.93490 -9.93452 -9.90028 -9.89875 -9.89788 -9.89707 -9.89429 -9.89277 -9.89266 -9.89139 -9.89082 -9.89057 -9.88998 -9.88994 -9.88932 -9.88830 -0.86209 -0.79207 -0.75116 -0.71397 -0.70118 -0.68447 -0.66389 -0.65850 -0.62517 -0.61216 -0.58037 -0.57190 -0.54101 -0.51419 -0.50963 -0.49467 -0.46433 -0.44929 -0.43915 -0.41195 -0.40404 -0.40005 -0.39001 -0.38824 -0.37882 -0.37731 -0.36813 -0.36302 -0.35344 -0.34894 -0.34531 -0.33353 -0.32751 -0.31750 -0.31562 -0.30792 -0.30657 -0.30217 -0.29641 -0.27961 -0.27640 -0.25571 -0.21346 -0.20557 -0.20543 -0.14896 -0.04081 -0.03090 -0.01505 0.01995 0.07153 0.07885 0.09145 0.09571 0.09874 0.10288 0.10679 0.11201 0.11891 0.12590 0.12748 0.13894 0.14048 0.14704 0.15246 0.15459 0.15487 0.16190 0.16740 0.17251 0.17856 0.18636 0.18943 0.20006 0.20089 0.20613 0.22022 0.22535 0.22927 0.23477 0.23856 0.24458 0.25025 0.25414 0.27047 0.27632 0.27908 0.28086 0.28851 0.29128 0.29810 0.31076 0.31347 0.31784 0.32628 0.34333 0.34481 0.35037 0.35417 0.35926 0.36648 0.36850 0.37599 0.37810 0.38002 0.39088 0.40172 0.40654 0.41747 0.42009 0.42263 0.42692 0.42827 0.43604 0.44263 0.45087 0.45636 0.46243 0.47959 0.48338 0.48769 0.50242 0.51299 0.53076 0.53275 0.54141 0.55181 0.55964 0.57314 0.58220 0.60710 0.61936 0.63121 0.65131 0.66013 0.67473 0.70665 0.72684 0.74286 0.74701 0.78286 0.79790 0.83604 0.84773 0.86826 0.88399 0.88563 0.93091 0.93636 0.94472 0.95617 0.96520 0.98499 0.99209 1.00805 1.02105 1.02996 1.03915 1.07086 1.08355 1.08635 1.10616 1.11633 1.11831 1.12506 1.14082 1.15272 1.16095 1.17378 1.19039 1.21237 1.22068 1.23108 1.24393 1.29026 1.31705 1.40884 1.43536 1.46177 1.48107 1.48683 1.58101 22.29184 22.46996 22.51541 22.53128 22.55403 22.59251 22.61154 22.61977 22.63800 22.64351 22.66366 22.68632 22.72170 22.75654 22.77983 22.81003 22.84291 31.57215 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.171503 0.309809 -0.705059 0.183731 0.271146 0.185345 0.483059 -0.616752 -0.429885 -0.391455 -0.395900 -0.395450 -0.427534 -0.404384 -0.245631 -0.236688 -0.664307 -0.665694 0.239943 0.239625 0.240356 0.232010 0.224828 0.219209 0.224418 0.220685 0.225294 0.236199 0.234260 0.220741 0.220240 0.240562 0.215541 0.212613 0.241821 0.216274 0.212534 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 N C C C C C C C C C C C C C C C C C -0.171503 0.309809 -0.225491 0.183731 0.271146 0.185345 0.483059 -0.376396 -0.197874 -0.166627 0.047726 0.050528 -0.191335 -0.170124 -0.024890 -0.016448 0.004409 0.004934 0.00000 -1.40805519e+00 3.17674588e-01 5.45212473e-02 3.45226729e+02 -2.27863147e-01 1.88429277e+02 3.75936723e-01 1.13572619e+01 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