Gaussian 09 GINC-KIMIK2030 CBGUSER 000203234 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:18,6,7,10,12,16,17,4,5,9,15,13,8,11,14,2,3,1/E:(2,3)(8,9)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3;s9;s3;s10;s11;s1s3s12;s8s13;s8;s11s16;s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14039.inp" -scrdir="/scratch/" chk=000203234.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 000203234 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 16 14 14 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 1 15.9949146 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 16 16 17 18 18 18 14 4 5 8 9 11 14 6 19 20 7 21 22 7 23 24 25 26 15 16 10 27 28 12 29 30 13 17 14 31 32 15 18 33 17 34 35 36 37 38 1.2149 1.4993 1.4994 1.4156 1.4921 1.4371 1.3988 1.5391 1.109 1.1119 1.5387 1.1104 1.1107 1.537 1.1046 1.1023 1.105 1.1021 1.4134 1.4162 1.5461 1.1094 1.1089 1.536 1.1036 1.1034 1.4167 1.4047 1.5242 1.105 1.1056 1.3979 1.4911 1.0866 1.3896 1.0858 1.0902 1.1097 1.0981 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 5 9 9 11 2 2 2 6 6 19 2 2 2 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 15 3 3 3 10 10 27 9 9 9 12 12 29 3 3 13 10 10 10 14 14 31 11 11 15 1 1 3 8 8 13 8 8 17 11 11 16 13 13 13 36 36 37 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 8 8 11 14 14 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 15 16 16 10 27 28 27 28 28 12 29 30 29 30 30 13 17 17 14 31 32 31 32 32 15 18 18 3 12 12 13 33 33 17 34 34 16 35 35 36 37 38 37 38 38 109.396 119.0891 118.7928 119.924 113.2885 126.7747 107.2531 112.5498 106.9631 111.1721 111.2724 107.5914 106.6658 107.7374 112.1304 111.6786 110.8434 107.7887 105.9069 110.7685 111.4388 110.7401 111.5455 106.5175 105.9346 110.6296 111.4634 110.5963 111.6795 106.6067 120.6251 120.1902 118.8918 105.075 109.9108 110.5582 112.0351 111.7456 107.5386 106.4968 110.8669 110.9405 111.0613 111.1444 106.4001 121.2691 118.8247 119.9062 106.7654 112.378 112.3045 109.816 109.5718 106.0109 119.0464 121.11 119.8359 125.3139 126.3419 108.339 121.2534 120.2913 118.4536 120.0817 120.6664 119.2511 120.815 119.7728 119.4116 109.7564 111.8641 113.2605 106.6281 107.3478 107.67 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 11 11 11 14 14 14 9 9 14 14 9 9 11 11 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 16 16 2 2 15 15 3 3 3 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 3 3 17 17 3 3 13 13 10 10 31 31 32 32 11 11 18 18 11 11 11 15 15 15 8 8 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 17 6 19 20 6 19 20 7 21 22 7 21 22 15 16 15 16 10 27 28 10 27 28 13 17 13 17 1 12 1 12 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 13 33 13 33 17 34 17 34 12 29 30 12 29 30 12 29 30 14 31 32 14 31 32 14 31 32 15 18 15 18 16 35 16 35 1 3 1 3 1 3 8 33 8 33 36 37 38 36 37 38 11 35 11 35 -2.7494 -125.3277 116.7166 138.5299 15.9515 -102.0041 -11.0721 -131.1116 110.4414 -152.4824 87.4781 -30.9689 -159.8676 26.4159 -22.1869 164.0966 -179.5241 59.7581 -58.8066 -0.7357 -121.4535 119.9818 -121.7402 58.2802 59.6492 -120.3304 178.7361 -0.4743 -2.5748 178.2147 15.4434 -104.6822 136.9204 138.8728 18.7472 -99.6502 -101.2202 138.6542 20.2568 20.4799 -99.4135 142.152 137.9458 18.0523 -100.3822 -101.8469 138.2596 19.8251 -21.9926 97.9226 -143.5258 98.1515 -141.9333 -23.3817 -143.4008 -23.4856 95.0659 -173.5614 5.961 0.2356 179.7581 174.122 -5.543 0.2973 -179.3677 1.6137 -119.3167 122.6875 120.9218 -0.0086 -118.0044 -118.3184 120.7511 2.7553 -1.9057 -122.3645 118.2092 118.9002 -1.5586 -120.9849 -122.8489 116.6923 -2.734 179.7287 -1.2858 -0.292 178.6936 -179.1901 1.0904 0.8301 -178.8895 -177.7017 1.4985 -55.6153 123.5848 60.442 -120.3578 -0.2353 -179.7663 -179.234 1.235 -67.1364 51.0111 172.914 111.8412 -130.0113 -8.1084 -0.8309 178.8896 178.8388 -1.4407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9726 LenP2D= 31456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00173 0.00298 0.00382 0.00756 0.00878 0.01048 0.01240 0.01513 0.01625 0.01797 0.01829 0.01963 0.02019 0.02085 0.02109 0.02133 0.02144 0.02406 0.02663 0.02830 0.03430 0.04081 0.04535 0.04832 0.04909 0.05141 0.05233 0.05525 0.05676 0.05886 0.05903 0.06117 0.06201 0.06784 0.06817 0.06908 0.07247 0.07311 0.07424 0.08084 0.08145 0.08409 0.08566 0.08852 0.09959 0.10192 0.10994 0.11188 0.15849 0.15971 0.16015 0.16032 0.16048 0.16110 0.20867 0.21707 0.22012 0.22402 0.23322 0.23878 0.24230 0.24567 0.24757 0.24976 0.25205 0.26695 0.27060 0.27457 0.27892 0.27995 0.28420 0.29466 0.30640 0.32097 0.32138 0.32355 0.32457 0.32532 0.32601 0.32647 0.32682 0.32783 0.33099 0.33155 0.33161 0.33255 0.33306 0.33346 0.33445 0.33452 0.33752 0.33935 0.34393 0.34762 0.34804 0.35472 0.35894 0.40007 0.41090 0.41696 0.43028 0.44544 0.45116 0.45416 0.48301 0.49638 0.84423 RFO step: Lambda=-6.74441567D-08. 1 2 0.00062830 0.00000033 0.00000140 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.38651 2.79236 2.79200 2.63042 2.80892 2.72244 2.64741 2.92483 2.09346 2.10186 2.92418 2.09327 2.10182 2.93019 2.08904 2.08450 2.08932 2.08441 2.70014 2.70193 2.93283 2.08542 2.09732 2.92510 2.08708 2.08398 2.69605 2.67719 2.90939 2.08244 2.09181 2.66919 2.86429 2.06921 2.65388 2.06733 2.07177 2.08839 2.09057 2.08521 1.96499 2.15702 2.16073 2.11997 1.96100 2.19035 1.80994 1.93920 1.94266 1.95188 1.94438 1.87686 1.80887 1.94043 1.94196 1.95271 1.94480 1.87620 1.80537 1.91747 1.96060 1.91994 1.97216 1.88748 1.80467 1.91809 1.95984 1.92103 1.97218 1.88727 2.11555 2.11411 2.05350 1.80505 1.92383 1.93460 1.97640 1.93931 1.88469 1.80848 1.91416 1.95473 1.92014 1.97864 1.88678 2.12058 2.07967 2.08268 1.82773 1.99296 1.95896 1.92157 1.88706 1.87331 2.07029 2.12304 2.08984 2.20227 2.20304 1.87765 2.13953 2.08637 2.05728 2.09564 2.10331 2.08422 2.12436 2.08227 2.07652 1.92626 1.94009 1.93848 1.86030 1.90370 1.89285 -0.19159 -2.29116 1.90084 2.91882 0.81925 -1.27194 -0.20794 -2.30848 1.88399 2.96491 0.86438 -1.22634 -3.04738 0.10162 0.05957 -3.07462 2.92460 0.80667 -1.27897 -0.37331 -2.49124 1.70630 -2.27760 0.83922 1.04178 -2.12458 -3.03194 0.08795 -0.05420 3.06570 0.51005 -1.53909 2.64231 2.60099 0.55186 -1.54993 -1.58120 2.65285 0.55106 0.51944 -1.53087 2.65088 2.61163 0.56132 -1.54013 -1.57055 2.66232 0.56088 -0.63939 1.40886 -2.76254 1.40802 -2.82692 -0.71514 -2.76391 -0.71566 1.39612 -3.13997 0.00437 -0.00554 3.13881 -3.12700 0.01222 0.02174 -3.12222 0.49313 -1.55637 2.63201 2.57523 0.52573 -1.56908 -1.58323 2.65045 0.55564 -0.44885 -2.55192 1.59416 1.59647 -0.50660 -2.64371 -2.57179 1.60832 -0.52878 3.14075 0.00616 0.02397 -3.11062 -3.12552 0.02588 -0.00815 -3.13994 -2.92634 0.23696 -0.77647 2.38683 1.26506 -1.85482 -0.01730 3.12158 3.11742 -0.02688 -1.27967 0.78066 2.88990 1.86900 -2.35385 -0.24461 -0.01527 3.11655 3.12867 -0.02270 -0.00006 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00037 0.00051 0.00041 0.00035 0.00049 0.00039 0.00034 0.00048 0.00037 -0.00008 -0.00013 -0.00015 0.00001 -0.00004 -0.00006 -0.00013 -0.00018 -0.00020 -0.00017 -0.00016 -0.00016 -0.00027 -0.00026 -0.00026 -0.00025 -0.00024 -0.00024 -0.00008 -0.00020 -0.00023 -0.00036 0.00001 0.00041 0.00017 0.00056 0.00062 0.00068 0.00050 0.00045 0.00050 0.00033 0.00059 0.00064 0.00047 -0.00083 -0.00086 -0.00097 -0.00091 -0.00094 -0.00105 -0.00082 -0.00085 -0.00096 -0.00014 0.00000 -0.00003 0.00011 0.00007 -0.00012 -0.00003 -0.00023 0.00065 0.00077 0.00066 0.00077 0.00098 0.00110 0.00017 0.00029 0.00003 0.00015 -0.00033 -0.00035 -0.00037 -0.00019 -0.00021 -0.00023 -0.00004 0.00016 -0.00043 -0.00024 -0.00006 -0.00004 0.00000 0.00005 0.00005 -0.00005 -0.00002 0.00003 -0.00004 -0.00001 0.00013 0.00007 -0.00004 -0.00003 -0.00003 0.00002 -0.00006 0.00004 0.00003 -0.00001 -0.00009 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00012 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00023 -0.00025 0.00014 -0.00005 0.00002 0.00001 -0.00005 0.00000 0.00003 -0.00002 0.00003 0.00011 0.00006 -0.00014 -0.00012 0.00018 -0.00008 0.00006 -0.00004 0.00009 -0.00015 -0.00001 0.00004 0.00006 0.00008 -0.00003 0.00007 -0.00013 -0.00004 -0.00003 0.00008 -0.00005 -0.00002 -0.00022 0.00006 0.00000 0.00012 0.00006 0.00003 -0.00003 0.00005 0.00002 -0.00025 0.00017 0.00007 -0.00004 -0.00003 -0.00020 0.00011 -0.00028 0.00010 0.00006 0.00020 -0.00002 0.00006 -0.00004 -0.00013 0.00007 0.00006 0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00012 0.00007 -0.00003 0.00000 0.00000 -0.00003 0.00007 -0.00002 -0.00058 -0.00059 -0.00059 -0.00110 -0.00111 -0.00111 0.00079 0.00083 0.00099 0.00130 0.00134 0.00150 0.00007 0.00053 -0.00050 -0.00005 -0.00056 -0.00044 -0.00041 0.00014 0.00026 0.00029 0.00025 -0.00005 -0.00055 -0.00085 -0.00046 -0.00046 0.00028 0.00028 0.00015 0.00030 0.00021 0.00010 0.00026 0.00017 0.00015 0.00030 0.00021 -0.00065 -0.00081 -0.00078 -0.00058 -0.00073 -0.00071 -0.00064 -0.00080 -0.00077 0.00034 0.00049 0.00040 0.00026 0.00041 0.00032 0.00020 0.00036 0.00027 0.00018 0.00003 -0.00026 -0.00040 -0.00021 0.00007 0.00023 0.00051 0.00027 0.00024 0.00001 -0.00001 -0.00004 -0.00027 0.00016 0.00013 -0.00010 -0.00049 -0.00055 -0.00068 -0.00050 -0.00056 -0.00069 -0.00044 -0.00049 -0.00062 -0.00027 -0.00024 0.00003 0.00006 0.00023 0.00014 -0.00006 -0.00016 0.00057 0.00057 0.00064 0.00064 0.00097 0.00097 0.00013 0.00027 0.00010 0.00025 -0.00015 -0.00020 -0.00022 -0.00012 -0.00017 -0.00019 -0.00008 0.00002 -0.00036 -0.00026 2.38645 2.79232 2.79200 2.63046 2.80896 2.72239 2.64738 2.92486 2.09342 2.10184 2.92432 2.09334 2.10178 2.93017 2.08901 2.08452 2.08926 2.08445 2.70018 2.70191 2.93274 2.08541 2.09734 2.92510 2.08708 2.08398 2.69605 2.67719 2.90950 2.08241 2.09185 2.66918 2.86429 2.06921 2.65387 2.06734 2.07179 2.08839 2.09059 2.08518 1.96501 2.15724 2.16047 2.12010 1.96095 2.19037 1.80995 1.93914 1.94266 1.95191 1.94437 1.87689 1.80898 1.94048 1.94182 1.95259 1.94498 1.87612 1.80542 1.91744 1.96069 1.91979 1.97215 1.88752 1.80473 1.91816 1.95981 1.92110 1.97205 1.88723 2.11552 2.11419 2.05345 1.80503 1.92361 1.93466 1.97640 1.93943 1.88475 1.80851 1.91412 1.95478 1.92016 1.97838 1.88695 2.12065 2.07963 2.08264 1.82753 1.99307 1.95868 1.92167 1.88712 1.87351 2.07027 2.12310 2.08980 2.20214 2.20311 1.87771 2.13958 2.08635 2.05725 2.09565 2.10332 2.08422 2.12440 2.08215 2.07659 1.92623 1.94009 1.93848 1.86028 1.90377 1.89283 -0.19217 -2.29175 1.90025 2.91772 0.81814 -1.27305 -0.20716 -2.30765 1.88498 2.96621 0.86572 -1.22484 -3.04730 0.10215 0.05907 -3.07467 2.92404 0.80623 -1.27938 -0.37317 -2.49098 1.70659 -2.27736 0.83917 1.04123 -2.12543 -3.03241 0.08749 -0.05391 3.06599 0.51019 -1.53878 2.64252 2.60109 0.55212 -1.54976 -1.58106 2.65315 0.55127 0.51879 -1.53167 2.65009 2.61105 0.56059 -1.54084 -1.57119 2.66153 0.56011 -0.63905 1.40935 -2.76214 1.40828 -2.82651 -0.71481 -2.76371 -0.71531 1.39638 -3.13979 0.00441 -0.00579 3.13840 -3.12721 0.01229 0.02197 -3.12171 0.49340 -1.55613 2.63202 2.57522 0.52569 -1.56935 -1.58308 2.65058 0.55554 -0.44934 -2.55247 1.59348 1.59597 -0.50716 -2.64440 -2.57223 1.60783 -0.52941 3.14048 0.00592 0.02400 -3.11056 -3.12529 0.02601 -0.00821 -3.14009 -2.92577 0.23754 -0.77583 2.38747 1.26603 -1.85385 -0.01717 3.12186 3.11753 -0.02663 -1.27982 0.78046 2.88968 1.86888 -2.35402 -0.24480 -0.01534 3.11657 3.12831 -0.02296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.002904 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362718e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 16 16 17 18 18 18 14 4 5 8 9 11 14 6 19 20 7 21 22 7 23 24 25 26 15 16 10 27 28 12 29 30 13 17 14 31 32 15 18 33 17 34 35 36 37 38 1.2629 1.4777 1.4775 1.392 1.4864 1.4407 1.4009 1.5478 1.1078 1.1123 1.5474 1.1077 1.1122 1.5506 1.1055 1.1031 1.1056 1.103 1.4289 1.4298 1.552 1.1036 1.1099 1.5479 1.1044 1.1028 1.4267 1.4167 1.5396 1.102 1.1069 1.4125 1.5157 1.095 1.4044 1.094 1.0963 1.1051 1.1063 1.1034 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 5 9 9 11 2 2 2 6 6 19 2 2 2 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 15 3 3 3 10 10 27 9 9 9 12 12 29 3 3 13 10 10 10 14 14 31 11 11 15 1 1 3 8 8 13 8 8 17 11 11 16 13 13 13 36 36 37 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 8 8 11 14 14 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 15 16 16 10 27 28 27 28 28 12 29 30 29 30 30 13 17 17 14 31 32 31 32 32 15 18 18 3 12 12 13 33 33 17 34 34 16 35 35 36 37 38 37 38 38 112.5859 123.5879 123.8004 121.4653 112.3571 125.4978 103.7021 111.1078 111.3061 111.8346 111.405 107.536 103.6404 111.1783 111.266 111.8819 111.4287 107.4983 103.4399 109.8631 112.3344 110.0043 112.9966 108.1446 103.4 109.8984 112.2905 110.0669 112.9976 108.1328 121.212 121.1297 117.657 103.4219 110.2273 110.8446 113.2392 111.1143 107.9848 103.6184 109.6732 111.9976 110.0159 113.3675 108.1044 121.5001 119.1563 119.3286 104.7211 114.1882 112.2403 110.0977 108.1205 107.333 118.619 121.641 119.7388 126.1807 126.225 107.5815 122.586 119.5403 117.8735 120.0716 120.511 119.4173 121.7167 119.3052 118.9757 110.3668 111.1589 111.0665 106.5875 109.0742 108.4524 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 11 11 11 14 14 14 9 9 14 14 9 9 11 11 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 16 16 2 2 15 15 3 3 3 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 3 3 17 17 3 3 13 13 10 10 31 31 32 32 11 11 18 18 11 11 11 15 15 15 8 8 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 6 19 20 6 19 20 7 21 22 7 21 22 15 16 15 16 10 27 28 10 27 28 13 17 13 17 1 12 1 12 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 13 33 13 33 17 34 17 34 12 29 30 12 29 30 12 29 30 14 31 32 14 31 32 14 31 32 15 18 15 18 16 35 16 35 1 3 1 3 1 3 8 33 8 33 36 37 38 36 37 38 11 35 11 -10.9773 -131.2738 108.9099 167.236 46.9395 -72.8768 -11.9141 -132.2661 107.9448 169.877 49.5251 -70.2641 -174.6018 5.8227 3.4129 -176.1626 167.5674 46.2189 -73.2795 -21.3892 -142.7377 97.7638 -130.4971 48.0838 59.6895 -121.7296 -173.7177 5.0393 -3.1051 175.6518 29.2235 -88.1832 151.3933 149.0258 31.6191 -88.8045 -90.5963 151.997 31.5734 29.7619 -87.7121 151.884 149.6353 32.1612 -88.2427 -89.986 152.54 32.1361 -36.6342 80.7217 -158.282 80.6735 -161.9706 -40.9743 -158.3605 -41.0046 79.9917 -179.907 0.2506 -0.3172 179.8404 -179.164 0.7001 1.2459 -178.8901 28.2543 -89.1735 150.8029 147.5498 30.1219 -89.9016 -90.7126 151.8596 31.836 -25.7172 -146.2143 91.3385 91.471 -29.026 -151.4732 -147.3528 92.1502 -30.297 179.9518 0.3531 1.3732 -178.2255 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 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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|38 H 1S|2S 1.13241 0.85928 0.96763 0.83841 1.28732 1.04188 1.09339 0.39783 0.37323 0.23074 1.15930 0.83091 0.82384 0.76325 0.93276 0.97952 1.12410 0.08101 0.17354 0.32851 1.15919 0.83100 0.81581 0.75192 0.95482 1.17568 0.95040 0.12016 0.45888 0.08473 1.17434 0.81422 0.73390 0.63393 0.86672 0.83060 0.93037 0.09321 0.12908 0.18490 1.17434 0.81422 0.73411 0.63503 0.84876 0.89485 0.88317 0.07763 0.16076 0.15734 1.17427 0.81425 0.72513 0.61913 0.88436 0.88134 0.90461 0.13572 0.12012 0.20377 1.17427 0.81423 0.72429 0.62700 0.88284 0.86050 0.92750 0.13598 0.08798 0.22945 1.17440 0.81401 0.76867 0.30625 0.83672 0.90559 0.83657 -0.10292 -0.06941 0.07433 1.17434 0.81422 0.73391 0.63296 0.84382 0.95344 0.82547 0.07220 0.23098 0.09890 1.17425 0.81428 0.72320 0.61715 0.87328 0.93484 0.86836 0.11184 0.24926 0.08087 1.17427 0.81399 0.75153 0.35342 0.79736 0.91318 0.89624 -0.12662 -0.05802 0.09969 1.17422 0.81421 0.72463 0.64273 0.88926 0.93556 0.86990 0.15154 0.26472 0.07075 1.17438 0.81378 0.75897 0.37879 0.92789 0.86006 0.80358 -0.13764 -0.08037 0.09456 1.17451 0.81408 0.79323 0.22562 0.90085 0.74766 0.85868 0.10921 0.13595 0.09463 1.17426 0.81396 0.74292 0.56621 0.92359 0.88944 0.84695 0.12571 0.26226 0.26635 1.17427 0.81408 0.74371 0.54227 0.92290 0.88926 0.84515 0.05634 0.18032 0.23468 1.17434 0.81398 0.75174 0.52981 0.93454 0.87752 0.82207 0.11716 0.16063 0.21847 1.17414 0.81424 0.72126 0.73859 0.93014 0.90101 0.92516 0.23737 0.19368 0.23128 0.51482 0.26278 0.51519 0.26070 0.51520 0.25183 0.51438 0.26962 0.51550 0.25766 0.51542 0.25236 0.51583 0.25738 0.51503 0.25593 0.51495 0.25201 0.51658 0.26471 0.51563 0.25027 0.51571 0.25102 0.50986 0.24220 0.50931 0.24423 0.52164 0.22701 0.52115 0.24575 0.51909 0.24792 0.49950 0.20890 0.51166 0.26940 0.51649 0.26121 -1.6554 -0.1897 -3.0581 3.4826 -80.7755 -102.6043 -115.9023 1.7684 -12.6243 4.5501 18.9852 -2.8436 -16.1416 1.7684 -12.6243 4.5501 9.7597 -67.0735 -32.5275 6.8585 -25.0970 -28.2470 -16.3427 -25.4034 -3.1192 -5.2016 -6464.3867 -721.9720 -768.3568 -110.3585 -168.5491 -138.1118 -137.9683 -183.3589 -142.8887 -1261.3382 -1352.7127 -228.0089 -35.1062 -36.4067 -38.4571 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 0 224.17329999999987 AuxInfo=1/0/N:18,6,7,10,12,16,17,4,5,9,15,13,8,11,14,2,3,1/E:(2,3)(8,9)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3;s9;s3;s10;s11;s1s3s12;s8s13;s8;s11s16;s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.579986 0.000000 2.376217 5.697886 0.000000 7.622143 1.477651 6.627095 0.000000 7.270470 1.477464 6.637786 2.458318 0.000000 8.755442 2.379595 7.977489 1.547753 2.431241 0.000000 8.729663 2.378173 7.990838 2.432176 1.547412 1.550592 0.000000 5.301857 1.391958 4.305944 2.529177 2.531520 3.720412 3.724403 0.000000 3.615078 6.576356 1.486414 7.351483 7.618891 8.795901 8.867600 5.218168 0.000000 3.665712 7.959105 2.385172 8.817765 8.905680 10.228128 10.231771 6.577598 1.551988 0.000000 2.987554 4.257768 1.440654 5.226759 5.221388 6.549530 6.555124 2.865852 2.553520 3.763633 0.000000 2.502639 8.007226 2.374022 8.923286 8.892713 10.260911 10.291332 6.621109 2.436374 1.547895 3.777085 0.000000 3.277830 3.760391 2.501754 5.019714 4.367067 6.118193 5.834961 2.492107 3.723391 4.725628 1.426687 4.610117 0.000000 1.262885 6.625567 1.400947 7.607925 7.456585 8.877237 8.879028 5.259535 2.399222 2.444884 2.526273 1.539582 3.221448 0.000000 4.482343 2.457742 3.774776 3.834764 2.955222 4.790856 4.430131 1.428855 4.891210 6.045500 2.441510 5.974743 1.412474 4.554870 0.000000 5.115774 2.457573 3.765296 2.951234 3.837230 4.424353 4.794958 1.429798 4.430798 5.896087 2.463991 6.048550 2.854271 4.846257 2.445925 0.000000 4.081334 3.732685 2.463990 4.354014 4.986494 5.812484 6.098580 2.455383 3.080830 4.527010 1.416706 4.694621 2.454084 3.603472 2.797327 1.404375 0.000000 3.078344 4.989157 2.975223 6.356204 5.266228 7.299245 6.795938 3.867450 4.195896 4.755617 2.569369 4.481844 1.515716 3.211813 2.533073 4.369457 3.857249 0.000000 7.370927 2.142362 6.487870 1.107811 3.280604 2.213192 3.372620 2.789442 7.218746 8.671708 5.157194 8.680183 5.160750 7.388418 4.138949 2.824695 4.147250 6.564274 0.000000 8.083825 2.148235 6.783094 1.112255 3.138419 2.211153 2.955374 2.956867 7.299323 8.817723 5.435776 9.109544 5.376481 7.901248 4.296978 3.087737 4.445249 6.752571 1.790775 0.000000 7.267343 2.142998 6.535047 3.286744 1.107712 3.374595 2.213407 2.808353 7.466559 8.693552 5.179404 8.774027 4.177881 7.385862 2.847669 4.159623 5.147783 4.881501 4.181336 3.717798 0.000000 7.020166 2.147558 6.761861 3.130766 1.112236 2.949043 2.211137 2.941555 7.900115 9.090504 5.391558 8.889995 4.422492 7.392415 3.073150 4.280697 5.311742 5.159337 3.699784 4.009078 1.790247 0.000000 8.736667 2.866276 8.233692 2.186393 2.840810 1.105473 2.190705 4.097905 9.166773 10.548931 6.828166 10.424856 6.377943 8.996023 5.079243 4.803623 6.135219 7.513599 2.402417 3.078979 3.907851 2.944740 0.000000 9.738713 3.322974 8.828988 2.215822 3.408036 1.103068 2.226550 4.626649 9.538532 11.014234 7.416172 11.131279 7.076961 9.793770 5.774290 5.160107 6.564205 8.297701 2.777442 2.437928 4.230685 4.000404 1.788385 0.000000 9.251871 2.861075 8.275970 2.843091 2.186658 2.191619 1.105622 4.112046 9.014780 10.405047 6.862669 10.620232 6.179665 9.275431 4.821617 5.095561 6.381483 7.131830 3.909581 2.954239 2.405736 3.080929 3.088134 2.468151 0.000000 9.370841 3.323193 8.833757 3.408606 2.214938 2.226528 1.103022 4.626520 9.793140 11.109047 7.408003 11.083646 6.571952 9.630354 5.161182 5.773852 7.046508 7.392505 4.227418 4.005735 2.773398 2.439478 2.466896 2.742934 1.788334 0.000000 4.419914 6.394221 2.135779 7.177126 7.388967 8.609675 8.581842 5.099979 1.103559 2.231162 2.772296 3.375988 3.759858 3.263523 4.800902 4.389201 3.210670 4.256445 7.189477 6.999218 7.123771 7.798001 9.102774 9.299946 8.599523 9.536957 0.000000 4.132632 6.695728 2.148311 7.267551 7.884727 8.769491 9.029281 5.387545 1.109852 2.209393 2.964264 2.956152 4.321341 2.990997 5.333446 4.350827 3.007954 5.039293 7.005682 7.164121 7.861593 8.200874 9.121001 9.442415 9.191439 9.995291 1.790518 0.000000 4.080109 8.236254 2.876823 9.203278 9.053396 10.563089 10.410434 6.875771 2.186902 1.104433 4.145599 2.187703 4.851830 2.956798 6.188631 6.365410 5.074514 4.619834 9.179483 9.182577 8.709124 9.255144 10.938224 11.363583 10.519993 11.261438 2.418982 3.074326 0.000000 4.575316 8.781822 3.324677 9.530404 9.808799 10.988827 11.079416 7.415445 2.215173 1.102795 4.659433 2.228505 5.734375 3.380604 7.008932 6.591672 5.211685 5.849309 9.329549 9.457695 9.627655 10.038057 11.326291 11.720632 11.222622 11.994011 2.798674 2.431309 1.786866 0.000000 2.775691 8.735767 3.217189 9.747552 9.499295 11.024871 10.952189 7.362224 3.376158 2.237888 4.562040 1.101977 5.155912 2.179595 6.553455 6.936602 5.627688 4.705759 9.548904 9.980456 9.314214 9.425479 11.163792 11.936658 11.294367 11.688142 4.179184 4.012390 2.432144 2.837208 0.000000 2.901254 8.447477 3.000032 9.239145 9.427232 10.601810 10.778538 7.081496 2.972655 2.217731 4.319089 1.106939 5.296676 2.157710 6.587363 6.365670 5.004633 5.339181 8.868816 9.440875 9.420940 9.398377 10.701392 11.446781 11.159615 11.580393 4.025675 3.102669 3.081147 2.462510 1.779466 0.000000 5.055074 2.700538 4.650921 4.174184 2.600992 4.808540 4.141115 2.187095 5.810466 6.853403 3.424874 6.719217 2.154119 5.283818 1.094981 3.442936 3.892202 2.698986 4.634040 4.728898 2.291183 2.533287 5.055554 5.828906 4.564015 4.693867 5.678843 6.343643 6.880468 7.864759 7.171573 7.393985 0.000000 6.028959 2.716297 4.626450 2.616118 4.191113 4.155625 4.827489 2.197589 5.094116 6.602118 3.445910 6.824697 3.947962 5.719266 3.448129 1.093985 2.162936 5.463117 2.297153 2.552868 4.661128 4.732844 4.572809 4.709712 5.079415 5.845884 5.032522 4.808489 7.146630 7.176421 7.776937 7.028843 4.363974 0.000000 4.420190 4.613800 2.672477 4.987793 5.953974 6.501851 6.952791 3.443306 2.852557 4.301735 2.174730 4.577367 3.445747 3.767774 3.893604 2.160085 1.096334 4.740407 4.632420 4.954446 6.163858 6.309472 6.818849 7.152549 7.201676 7.932571 3.105335 2.395432 5.015604 4.781549 5.613960 4.701321 4.988449 2.472914 0.000000 2.367486 5.569523 3.132485 6.897140 5.849397 7.806678 7.392681 4.452920 4.487045 4.832147 2.973589 4.203430 2.164402 2.891521 3.176367 4.883124 4.279857 1.105126 6.970912 7.405833 5.599312 5.561451 7.877035 8.845997 7.853913 7.920196 4.793353 5.280727 4.793921 5.918994 4.301958 4.970159 3.319296 5.960006 5.078781 0.000000 3.239462 5.760273 2.776803 7.084355 6.107938 8.115159 7.601525 4.575679 3.715424 4.073591 2.802357 4.010277 2.175261 3.039022 3.345986 4.878954 4.157864 1.106281 7.311112 7.344804 5.626133 6.121681 8.418106 9.064885 7.821513 8.253883 3.675429 4.702955 3.742163 5.162539 4.153094 4.997989 3.602670 5.947303 4.896298 1.772908 0.000000 4.074461 4.946584 4.042171 6.396464 4.912356 7.148503 6.430610 4.056790 5.198874 5.769623 3.469565 5.545090 2.171948 4.305657 2.634708 4.859045 4.615637 1.103447 6.753521 6.828266 4.378515 4.759586 7.379022 8.154985 6.738608 6.917627 5.123519 6.051002 5.524921 6.862479 5.687949 6.424879 2.347448 5.933787 5.587128 1.798864 1.792822 0.000000 1.2380004 0.1795622 0.1677075 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9691 LenP2D= 31288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.945865609342 -766.956733456969 -0.010867847627 -767.171782520699 -0.215049063730 -767.184046831939 -0.012264311240 -767.285517805103 -0.101470973164 -767.299802985900 -0.014285180797 -767.301223415261 -0.001420429361 -767.301442342867 -0.000218927606 -767.301447708216 -0.000005365349 -767.301517763999 -0.000070055783 -767.301517592307 0.000000171692 -767.301518137324 -0.000000545017 -767.301518265274 -0.000000127950 -767.301518314703 -0.000000049428 -767.301518316922 -0.000000002219 -767.301518317002 -0.000000000080 -767.301518316973 0.000000000029 -767.301518316984 -0.000000000011 -767.301518317 18 7.639076517890e+02 -4.376379989721e+03 1.549809670476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51301164e-01 -7.46372231e-02 -1.20314057e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 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 1 -0.022783805 -0.002818075 0.067856685 -0.004257990 -0.013889828 0.023591610 0.007988258 0.001222449 -0.012900377 0.003114428 0.002906915 -0.014966739 0.006091257 0.008339118 -0.006076058 -0.003167895 -0.007775665 0.001834284 -0.006957759 0.007381108 -0.002066018 -0.017067616 0.005347542 -0.011440293 -0.008028478 -0.000309928 0.000069079 0.009848224 -0.000165067 -0.006710359 0.008449750 0.000115510 0.004868486 0.009780989 -0.000561644 0.002378412 0.002433843 -0.000900448 0.000946625 0.015137983 0.001786369 -0.056949431 -0.002538794 -0.001206827 0.000264422 -0.003752206 -0.003600984 -0.002082437 0.004816417 -0.002253510 -0.001565207 0.008467464 0.004777400 0.012173030 0.000209122 0.003023659 0.000938935 -0.001087978 -0.004241452 0.001907345 -0.001169075 -0.000303536 0.004682064 0.001768107 -0.001933036 -0.001042876 0.002042871 0.000458645 0.000568499 -0.000635332 -0.000662097 -0.000607921 0.000864495 0.000002696 -0.000978743 0.000239386 0.000754247 0.000966423 -0.000805162 -0.001963823 0.000883691 -0.000212425 0.001551692 0.000692399 -0.001053343 0.000150568 -0.000258172 -0.000695074 -0.000040563 -0.000483464 -0.002020818 -0.000020527 0.001372149 -0.002235214 0.000168699 0.001261183 -0.002268108 0.003979250 0.001180490 -0.002126135 -0.002781150 -0.003554209 0.002473815 -0.002649972 -0.001064861 0.000076015 0.001377839 -0.002216263 0.004685415 0.001869772 -0.002708152 -0.005624633 0.002864654 -0.000764231 0.067856685 0.010081018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.317059878950 -767.317177445573 -0.000117566623 -767.317176394511 0.000001051062 -767.317178093546 -0.000001699035 -767.317229033617 -0.000050940071 -767.317229135658 -0.000000102042 -767.317229222207 -0.000000086548 -767.317229343512 -0.000000121306 -767.317229372333 -0.000000028821 -767.317229374070 -0.000000001737 -767.317229374112 -0.000000000042 -767.317229374140 -0.000000000028 -767.317229374 12 7.634055565108e+02 -4.360398345074e+03 1.542088989253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.717099 -14.023803 -14.008739 -9.981880 -9.935526 -9.934008 -9.931090 -9.930535 -9.920933 -9.907080 -9.905779 -9.905681 -9.903258 -9.900515 -9.894673 -9.887911 -9.883612 -9.869488 -0.930412 -0.867182 -0.857171 -0.766770 -0.730919 -0.704489 -0.684798 -0.670074 -0.644939 -0.641787 -0.604687 -0.573893 -0.550534 -0.541234 -0.521398 -0.514880 -0.483336 -0.467636 -0.448407 -0.447459 -0.433442 -0.412903 -0.392915 -0.384338 -0.383189 -0.374783 -0.374061 -0.366729 -0.359936 -0.354028 -0.350096 -0.345732 -0.338337 -0.331340 -0.323864 -0.317888 -0.312815 -0.311662 -0.305454 -0.301347 -0.293391 -0.290200 -0.279098 -0.243962 -0.204136 -0.200855 -0.185454 -0.148927 -0.023842 -0.015476 0.004724 0.073021 0.078556 0.081403 0.085065 0.091057 0.096335 0.098759 0.109936 0.117547 0.121090 0.123232 0.126289 0.130797 0.143834 0.147430 0.154444 0.158160 0.162993 0.170251 0.175005 0.180935 0.183655 0.185058 0.190381 0.195649 0.200892 0.201957 0.204379 0.215758 0.219755 0.229217 0.230547 0.242333 0.248497 0.252906 0.256583 0.266948 0.270853 0.282705 0.285551 0.289724 0.293438 0.301106 0.307395 0.314180 0.316800 0.326872 0.340898 0.345271 0.355490 0.356065 0.358556 0.371954 0.374220 0.383000 0.387526 0.391322 0.397162 0.401532 0.405668 0.417947 0.422760 0.424573 0.436565 0.442065 0.450264 0.454378 0.458720 0.478083 0.489992 0.495499 0.509317 0.517089 0.526903 0.540261 0.550116 0.553355 0.576882 0.590413 0.604723 0.621775 0.643731 0.652917 0.674052 0.684725 0.708478 0.751149 0.755792 0.785310 0.802660 0.831723 0.856207 0.873027 0.884859 0.890002 0.901014 0.909921 0.923430 0.932186 0.947723 0.963397 0.975856 0.983361 0.993659 0.997805 1.021614 1.042134 1.050329 1.068637 1.068981 1.084876 1.095361 1.106106 1.110122 1.123026 1.136072 1.158133 1.185750 1.188995 1.195462 1.215794 1.235033 1.258978 1.278214 1.295555 1.336971 1.361487 1.396717 1.412971 1.454162 1.529924 1.611794 1.742318 22.321989 22.450664 22.499711 22.536639 22.569018 22.592145 22.604613 22.610661 22.626577 22.657581 22.659651 22.663774 22.690379 22.757896 22.818374 31.545125 31.587799 41.596415 29.117277 22.045452 22.046165 15.957586 15.958531 15.956559 15.958780 15.958781 15.955611 15.957734 15.958148 15.957137 15.955154 15.956093 15.954259 15.954542 15.953616 15.955349 2.409525 1.757322 2.063997 1.480147 1.490772 1.554049 1.505978 1.474127 1.670313 1.642378 1.489472 1.573532 1.380994 1.383941 1.542788 1.430715 1.456052 1.221729 0.961286 1.111837 1.323658 1.350794 1.359086 1.173973 1.050931 1.406311 1.145908 1.189050 1.272430 1.318067 1.250213 1.234624 1.307110 1.363003 2.099975 1.279829 1.323625 1.301825 1.402200 1.081746 1.105808 1.374310 1.472359 1.388297 1.185649 1.866706 2.317449 1.600112 1.503434 1.718111 1.888668 1.024237 1.266482 1.337670 1.213978 1.204361 1.146907 1.460689 1.368216 1.457844 1.132490 1.201530 1.171137 1.151133 1.343009 1.418198 1.326675 1.187397 1.229613 1.525877 1.413254 1.700731 1.136263 1.200737 1.142543 1.101762 0.968561 1.216294 1.365386 1.395573 1.334406 1.627330 1.415901 1.303025 1.603553 1.284129 1.705202 1.463014 1.201407 1.273701 1.643224 1.623935 1.730634 1.683373 1.528494 1.588543 1.404655 1.560267 1.559635 1.708806 1.710899 2.227375 1.673328 2.001776 2.239940 1.966772 1.499607 1.480170 1.874587 1.711403 2.228073 2.249427 2.134477 2.176214 1.737053 1.916560 2.391876 2.187118 2.605315 2.176400 2.225295 2.303394 1.942875 2.175610 1.798797 2.261995 2.100474 2.051356 2.302207 2.198417 2.181639 2.033605 2.740834 2.708981 2.368002 2.068983 2.162507 2.384455 2.187926 2.309714 2.591653 2.665038 2.650427 2.612572 2.980231 2.907627 2.842224 2.916507 2.923029 3.074198 2.893912 3.017844 2.880629 2.871621 2.743123 2.966870 2.890860 2.833210 2.581515 2.648854 2.720444 2.655865 2.680054 2.699268 2.639522 2.868105 2.772043 2.850530 2.704523 2.782144 2.782219 2.835457 2.861478 2.740329 2.681881 2.765083 2.663919 2.769650 2.687500 2.825935 3.250586 3.879965 4.150859 5.194700 57.410318 57.407486 57.412033 57.410794 57.408886 57.408919 57.401397 57.397582 57.400156 57.380745 57.375780 57.382651 57.394658 57.399264 57.385421 80.073062 80.069812 105.843225 7.634055565108D+02 PT4966.800S Mon Nov 6 19:17:29 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 38 O N N 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 H -0.222116 -0.196723 -0.302603 -0.391268 -0.380233 -0.462709 -0.464044 0.455789 -0.380235 -0.447327 0.384972 -0.537509 0.406011 0.145587 -0.611640 -0.402987 -0.400268 -0.866871 0.222405 0.224112 0.232968 0.216004 0.226836 0.232221 0.226791 0.229039 0.233036 0.218713 0.234104 0.233273 0.247944 0.246452 0.251348 0.233100 0.232986 0.291608 0.218937 0.222297 0.00000 -9.93401 -9.93109 -9.93053 -9.92093 -9.90708 -9.90578 -9.90568 -9.90326 -9.90051 -9.89467 -9.88791 -9.88361 -9.86949 -0.93041 -0.86718 -0.85717 -0.76677 -0.73092 -0.70449 -0.68480 -0.67007 -0.64494 -0.64179 -0.60469 -0.57389 -0.55053 -0.54123 -0.52140 -0.51488 -0.48334 -0.46764 -0.44841 -0.44746 -0.43344 -0.41290 -0.39292 -0.38434 -0.38319 -0.37478 -0.37406 -0.36673 -0.35994 -0.35403 -0.35010 -0.34573 -0.33834 -0.33134 -0.32386 -0.31789 -0.31281 -0.31166 -0.30545 -0.30135 -0.29339 -0.29020 -0.27910 -0.24396 -0.20414 -0.20085 -0.18545 -0.14893 -0.02384 -0.01548 0.00472 0.07302 0.07856 0.08140 0.08507 0.09106 0.09634 0.09876 0.10994 0.11755 0.12109 0.12323 0.12629 0.13080 0.14383 0.14743 0.15444 0.15816 0.16299 0.17025 0.17500 0.18093 0.18366 0.18506 0.19038 0.19565 0.20089 0.20196 0.20438 0.21576 0.21976 0.22922 0.23055 0.24233 0.24850 0.25291 0.25658 0.26695 0.27085 0.28271 0.28555 0.28972 0.29344 0.30111 0.30740 0.31418 0.31680 0.32687 0.34090 0.34527 0.35549 0.35607 0.35856 0.37195 0.37422 0.38300 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211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|38 H 1S|2S 1.13250 0.85919 0.97139 0.86075 1.29340 1.03678 1.05224 0.42077 0.38719 0.23922 1.15909 0.83115 0.80888 0.70979 0.94791 0.99636 1.15247 0.08639 0.16785 0.33000 1.15920 0.83100 0.81782 0.74208 0.95862 1.16781 0.95097 0.12074 0.45812 0.07310 1.17433 0.81427 0.73318 0.63050 0.85064 0.85997 0.91945 0.07728 0.13751 0.17937 1.17433 0.81427 0.73317 0.63084 0.83744 0.87529 0.91761 0.06969 0.14489 0.17905 1.17429 0.81423 0.72383 0.63767 0.87391 0.86647 0.91940 0.12675 0.09801 0.22326 1.17429 0.81423 0.72379 0.63789 0.87786 0.86114 0.92073 0.13152 0.09082 0.22487 1.17439 0.81408 0.76660 0.29929 0.83818 0.89959 0.84077 -0.08600 -0.05110 0.06969 1.17434 0.81424 0.73473 0.62960 0.85347 0.94781 0.82413 0.07931 0.21261 0.10272 1.17428 0.81426 0.72391 0.63112 0.87011 0.92562 0.86838 0.11292 0.22098 0.09512 1.17429 0.81402 0.75033 0.36187 0.79206 0.90808 0.89657 -0.11571 -0.05769 0.10730 1.17425 0.81421 0.72417 0.65047 0.88528 0.92971 0.86810 0.15817 0.24248 0.07501 1.17442 0.81382 0.75688 0.41330 0.91742 0.85204 0.79963 -0.13015 -0.06839 0.09954 1.17458 0.81410 0.79048 0.25525 0.88702 0.73397 0.85010 0.11063 0.15738 0.07378 1.17429 0.81400 0.74104 0.57383 0.91478 0.88261 0.84553 0.11802 0.25344 0.26397 1.17429 0.81411 0.74176 0.55515 0.91461 0.88153 0.84540 0.04836 0.19310 0.23641 1.17437 0.81400 0.74999 0.54687 0.92754 0.86664 0.82576 0.09486 0.15262 0.21603 1.17418 0.81427 0.72141 0.74367 0.92541 0.88681 0.92535 0.22108 0.18870 0.23567 0.51510 0.25658 0.51439 0.27220 0.51529 0.25774 0.51393 0.26844 0.51420 0.26106 0.51406 0.25862 0.51430 0.26294 0.51398 0.25800 0.51532 0.24512 0.51549 0.27333 0.51434 0.25587 0.51372 0.26302 0.51025 0.24020 0.50844 0.25363 0.51853 0.24258 0.51822 0.24733 0.51666 0.26356 0.50172 0.21170 0.50840 0.27833 0.51326 0.27399 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 38 O N N 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 H -0.253427 -0.189879 -0.279455 -0.376492 -0.376567 -0.457824 -0.457158 0.434520 -0.372957 -0.436701 0.368893 -0.521837 0.371485 0.152722 -0.581512 -0.404712 -0.368670 -0.836549 0.228325 0.213407 0.226965 0.217629 0.224736 0.227316 0.222759 0.228018 0.239563 0.211178 0.229792 0.223259 0.249549 0.237925 0.238884 0.234445 0.219777 0.286576 0.213268 0.212750 0.00000 -9.34003287e-01 1.91738715e-02 -1.54824527e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3740 0.0487 -3.9352 4.5961 -80.9822 -103.0214 -115.6636 0.5733 -12.8204 4.3554 18.9069 -3.1324 -15.7745 0.5733 -12.8204 4.3554 -7.3204 -62.7965 -46.0945 3.5855 -22.0515 -43.5623 -22.3817 -21.2181 -7.0348 -3.8057 -6651.8532 -725.4008 -753.6799 -149.2587 -180.4018 -159.4514 -144.7412 -165.3836 -152.5315 -1295.7322 -1384.6527 -227.2791 -30.1932 -29.1305 -51.3952 0 -767.3172294 6.362E-9 1.93E-5 14.0568031,-2.328837,-11.7279661,0.4261983,-9.5316727,3.2380999 C01 [X(C15H20N2O1)] -0.9340033 0.0191739 -1.5482453 @ 0.000000040 0.000019508 -0.000061106 -0.000018555 -0.000049058 -0.000027290 -0.000046188 -0.000025881 0.000016055 0.000006891 0.000005920 0.000027490 0.000028269 -0.000031016 0.000016054 -0.000017867 -0.000009143 -0.000010496 -0.000019086 -0.000003060 -0.000033001 -0.000000764 -0.000012195 0.000047194 0.000058640 0.000001801 -0.000010874 -0.000040312 0.000010286 -0.000024574 0.000022330 0.000017984 0.000016295 0.000062969 0.000014587 0.000054232 -0.000001502 -0.000003348 -0.000013969 -0.000029090 0.000019304 0.000010070 0.000018041 0.000009569 -0.000002939 0.000025295 0.000005245 0.000011110 -0.000032639 -0.000003373 0.000003180 -0.000019120 0.000009395 0.000011527 -0.000000892 0.000006917 -0.000000071 -0.000003262 -0.000004012 0.000004871 -0.000006607 0.000022753 -0.000006688 0.000022658 0.000008268 -0.000013202 0.000009133 0.000017086 0.000001120 -0.000008347 -0.000005550 0.000003843 -0.000002434 -0.000012763 0.000017431 -0.000012713 -0.000006383 0.000004296 -0.000009186 0.000004200 0.000016235 -0.000003567 -0.000008049 -0.000003139 -0.000010850 0.000005346 -0.000000115 0.000004288 -0.000017472 0.000020783 -0.000006661 0.000007506 -0.000008054 0.000000003 -0.000009541 -0.000028384 -0.000000767 0.000005362 -0.000013423 0.000003023 0.000005723 -0.000008916 0.000015604 0.000001096 0.000007277 0.000002118 0.000000742 -0.000001913 0.000002661 0.000005617 -0.000007031 0.000008446 -0.000003370 -0.000013879 224.17329999999987 AuxInfo=1/0/N:18,6,7,10,12,16,17,4,5,9,15,13,8,11,14,2,3,1/E:(2,3)(8,9)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3;s9;s3;s10;s11;s1s3s12;s8s13;s8;s11s16;s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000203234 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,6,7,10,12,16,17,4,5,9,15,13,8,11,14,2,3,1/E:(2,3)(8,9)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3;s9;s3;s10;s11;s1s3s12;s8s13;s8;s11s16;s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19164.inp" -scrdir="/scratch/" chk=000203234-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 000203234 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 16 14 14 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 1 15.9949146 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000050 0.079076 0.023697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.5865417090 220 512 220 66 66 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 38 38 38 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 0 224.17329999999987 AuxInfo=1/0/N:18,6,7,10,12,16,17,4,5,9,15,13,8,11,14,2,3,1/E:(2,3)(8,9)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3;s9;s3;s10;s11;s1s3s12;s8s13;s8;s11s16;s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.579986 0.000000 2.376218 5.697885 0.000000 7.622144 1.477651 6.627095 0.000000 7.270471 1.477464 6.637785 2.458318 0.000000 8.755442 2.379595 7.977488 1.547753 2.431241 0.000000 8.729663 2.378174 7.990838 2.432176 1.547412 1.550592 0.000000 5.301857 1.391957 4.305943 2.529177 2.531520 3.720412 3.724404 0.000000 3.615079 6.576355 1.486414 7.351483 7.618891 8.795901 8.867601 5.218167 0.000000 3.665712 7.959105 2.385173 8.817766 8.905680 10.228129 10.231772 6.577598 1.551989 0.000000 2.987555 4.257768 1.440654 5.226759 5.221388 6.549530 6.555125 2.865852 2.553520 3.763633 0.000000 2.502639 8.007225 2.374022 8.923286 8.892713 10.260911 10.291332 6.621108 2.436374 1.547895 3.777084 0.000000 3.277831 3.760390 2.501755 5.019714 4.367067 6.118192 5.834961 2.492106 3.723392 4.725629 1.426688 4.610117 0.000000 1.262885 6.625566 1.400947 7.607925 7.456584 8.877236 8.879028 5.259534 2.399222 2.444885 2.526273 1.539582 3.221448 0.000000 4.482344 2.457742 3.774776 3.834764 2.955221 4.790856 4.430132 1.428854 4.891210 6.045501 2.441510 5.974743 1.412474 4.554870 0.000000 5.115774 2.457572 3.765296 2.951234 3.837230 4.424353 4.794959 1.429798 4.430798 5.896087 2.463991 6.048549 2.854271 4.846257 2.445925 0.000000 4.081334 3.732684 2.463990 4.354014 4.986494 5.812484 6.098580 2.455383 3.080830 4.527010 1.416706 4.694620 2.454084 3.603472 2.797327 1.404375 0.000000 3.078344 4.989157 2.975224 6.356203 5.266227 7.299244 6.795938 3.867450 4.195896 4.755618 2.569369 4.481844 1.515715 3.211813 2.533072 4.369456 3.857249 0.000000 7.370927 2.142362 6.487870 1.107812 3.280604 2.213192 3.372621 2.789442 7.218747 8.671708 5.157194 8.680183 5.160750 7.388417 4.138949 2.824695 4.147250 6.564273 0.000000 8.083825 2.148235 6.783093 1.112255 3.138418 2.211153 2.955374 2.956867 7.299323 8.817723 5.435776 9.109543 5.376480 7.901248 4.296977 3.087737 4.445249 6.752570 1.790775 0.000000 7.267344 2.142999 6.535047 3.286744 1.107712 3.374595 2.213407 2.808354 7.466559 8.693553 5.179404 8.774027 4.177881 7.385862 2.847669 4.159623 5.147784 4.881500 4.181337 3.717798 0.000000 7.020167 2.147559 6.761861 3.130766 1.112236 2.949043 2.211137 2.941555 7.900115 9.090505 5.391558 8.889995 4.422492 7.392415 3.073150 4.280697 5.311742 5.159337 3.699785 4.009078 1.790248 0.000000 8.736667 2.866276 8.233691 2.186392 2.840810 1.105473 2.190704 4.097905 9.166773 10.548931 6.828165 10.424855 6.377942 8.996023 5.079243 4.803623 6.135219 7.513598 2.402417 3.078979 3.907851 2.944740 0.000000 9.738714 3.322974 8.828988 2.215822 3.408036 1.103069 2.226550 4.626650 9.538533 11.014235 7.416172 11.131278 7.076961 9.793770 5.774290 5.160108 6.564205 8.297701 2.777443 2.437928 4.230685 4.000404 1.788385 0.000000 9.251872 2.861076 8.275970 2.843092 2.186658 2.191619 1.105622 4.112047 9.014781 10.405048 6.862670 10.620231 6.179665 9.275431 4.821617 5.095562 6.381484 7.131830 3.909582 2.954239 2.405736 3.080929 3.088135 2.468152 0.000000 9.370842 3.323193 8.833757 3.408606 2.214938 2.226528 1.103022 4.626520 9.793141 11.109047 7.408003 11.083646 6.571952 9.630354 5.161182 5.773852 7.046508 7.392505 4.227418 4.005735 2.773399 2.439478 2.466896 2.742934 1.788335 0.000000 4.419914 6.394221 2.135779 7.177126 7.388967 8.609675 8.581843 5.099979 1.103559 2.231162 2.772296 3.375987 3.759859 3.263523 4.800902 4.389201 3.210671 4.256446 7.189477 6.999218 7.123772 7.798001 9.102773 9.299947 8.599523 9.536957 0.000000 4.132632 6.695727 2.148311 7.267551 7.884726 8.769490 9.029281 5.387544 1.109852 2.209393 2.964264 2.956151 4.321341 2.990997 5.333446 4.350826 3.007954 5.039293 7.005682 7.164121 7.861593 8.200874 9.121000 9.442415 9.191439 9.995291 1.790518 0.000000 4.080110 8.236254 2.876823 9.203278 9.053395 10.563089 10.410435 6.875770 2.186902 1.104433 4.145599 2.187703 4.851830 2.956798 6.188631 6.365410 5.074514 4.619835 9.179483 9.182577 8.709124 9.255145 10.938223 11.363583 10.519993 11.261438 2.418982 3.074326 0.000000 4.575316 8.781822 3.324677 9.530405 9.808799 10.988827 11.079417 7.415445 2.215173 1.102795 4.659433 2.228505 5.734376 3.380605 7.008933 6.591672 5.211685 5.849310 9.329549 9.457695 9.627656 10.038058 11.326291 11.720633 11.222623 11.994012 2.798674 2.431309 1.786867 0.000000 2.775690 8.735766 3.217188 9.747551 9.499294 11.024870 10.952189 7.362223 3.376158 2.237888 4.562039 1.101978 5.155912 2.179594 6.553455 6.936601 5.627688 4.705759 9.548903 9.980456 9.314214 9.425479 11.163791 11.936657 11.294367 11.688142 4.179183 4.012390 2.432144 2.837208 0.000000 2.901254 8.447477 3.000033 9.239144 9.427232 10.601810 10.778538 7.081496 2.972655 2.217732 4.319089 1.106940 5.296677 2.157710 6.587363 6.365669 5.004633 5.339182 8.868816 9.440875 9.420940 9.398378 10.701391 11.446781 11.159615 11.580393 4.025675 3.102670 3.081148 2.462511 1.779466 0.000000 5.055074 2.700538 4.650921 4.174183 2.600991 4.808540 4.141115 2.187095 5.810466 6.853403 3.424873 6.719217 2.154119 5.283818 1.094980 3.442936 3.892202 2.698985 4.634040 4.728897 2.291183 2.533287 5.055554 5.828906 4.564015 4.693867 5.678843 6.343643 6.880468 7.864759 7.171573 7.393985 0.000000 6.028960 2.716297 4.626450 2.616118 4.191113 4.155625 4.827489 2.197590 5.094116 6.602118 3.445911 6.824697 3.947962 5.719266 3.448129 1.093985 2.162936 5.463117 2.297153 2.552868 4.661129 4.732844 4.572808 4.709712 5.079416 5.845884 5.032522 4.808489 7.146630 7.176421 7.776936 7.028843 4.363973 0.000000 4.420191 4.613800 2.672477 4.987793 5.953974 6.501851 6.952792 3.443306 2.852557 4.301735 2.174731 4.577367 3.445748 3.767775 3.893604 2.160084 1.096335 4.740408 4.632420 4.954446 6.163859 6.309472 6.818849 7.152549 7.201677 7.932571 3.105336 2.395432 5.015604 4.781549 5.613960 4.701321 4.988449 2.472914 0.000000 2.367487 5.569522 3.132485 6.897140 5.849397 7.806678 7.392681 4.452919 4.487045 4.832147 2.973589 4.203429 2.164402 2.891520 3.176367 4.883124 4.279857 1.105126 6.970912 7.405832 5.599312 5.561452 7.877035 8.845998 7.853914 7.920196 4.793353 5.280727 4.793921 5.918994 4.301958 4.970159 3.319296 5.960006 5.078781 0.000000 3.239463 5.760273 2.776803 7.084354 6.107937 8.115159 7.601525 4.575679 3.715424 4.073591 2.802357 4.010277 2.175260 3.039021 3.345986 4.878954 4.157863 1.106281 7.311112 7.344804 5.626133 6.121681 8.418106 9.064885 7.821513 8.253882 3.675429 4.702954 3.742163 5.162539 4.153093 4.997989 3.602670 5.947302 4.896298 1.772908 0.000000 4.074462 4.946584 4.042171 6.396463 4.912355 7.148503 6.430610 4.056790 5.198874 5.769623 3.469565 5.545090 2.171948 4.305657 2.634707 4.859045 4.615637 1.103447 6.753521 6.828265 4.378514 4.759586 7.379021 8.154985 6.738607 6.917627 5.123519 6.051001 5.524921 6.862479 5.687949 6.424880 2.347448 5.933787 5.587128 1.798865 1.792822 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:18,6,7,10,12,16,17,4,5,9,15,13,8,11,14,2,3,1/E:(2,3)(8,9)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3;s9;s3;s10;s11;s1s3s12;s8s13;s8;s11s16;s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2380002 0.1795622 0.1677075 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= 11026 NPrTT= 55716 LenC2= 9691 LenP2D= 31288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.966230438856 -766.935343149790 0.030887289066 -767.164956524782 -0.229613374991 -767.198264223029 -0.033307698247 -767.310939752676 -0.112675529647 -767.315387107693 -0.004447355017 -767.317037396006 -0.001650288313 -767.317226827946 -0.000189431939 -767.317231658566 -0.000004830620 -767.317205300576 0.000026357990 -767.317205114772 0.000000185804 -767.317205647367 -0.000000532595 -767.317205726036 -0.000000078669 -767.317205780069 -0.000000054033 -767.317205783271 -0.000000003202 -767.317205783334 -0.000000000063 -767.317205783338 -0.000000000004 -767.317205783331 0.000000000007 -767.317205783 18 7.634055098132e+02 -4.360397979997e+03 1.542088722691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908182. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 4.60D+02 1.20D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.27D+02 2.41D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.13D-01 7.78D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.59D-04 9.38D-04. 62 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.64D-08 8.89D-06. 5 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.16D-12 7.53D-08. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 6.00D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.244 2.333 164.890 0.976 -1.369 118.239 415.905 9.037 321.840 6.917 5.784 209.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2619.100S Mon Nov 6 19:28:31 2017 -18.71710 -14.02379 -14.00876 -9.98187 -9.93553 -9.93401 -9.93110 -9.93053 -9.92095 -9.90708 -9.90578 -9.90568 -9.90328 -9.90051 -9.89469 -9.88792 -9.88362 -9.86949 -0.93041 -0.86719 -0.85717 -0.76677 -0.73092 -0.70449 -0.68480 -0.67008 -0.64494 -0.64179 -0.60469 -0.57390 -0.55054 -0.54123 -0.52140 -0.51488 -0.48334 -0.46764 -0.44841 -0.44746 -0.43344 -0.41291 -0.39291 -0.38434 -0.38319 -0.37479 -0.37406 -0.36673 -0.35994 -0.35403 -0.35010 -0.34573 -0.33833 -0.33134 -0.32386 -0.31789 -0.31282 -0.31166 -0.30546 -0.30135 -0.29339 -0.29020 -0.27910 -0.24397 -0.20414 -0.20085 -0.18545 -0.14894 -0.02385 -0.01548 0.00471 0.07301 0.07856 0.08140 0.08507 0.09105 0.09633 0.09875 0.10993 0.11754 0.12109 0.12323 0.12629 0.13078 0.14383 0.14741 0.15444 0.15816 0.16298 0.17025 0.17500 0.18092 0.18363 0.18505 0.19036 0.19563 0.20090 0.20195 0.20437 0.21575 0.21975 0.22921 0.23054 0.24232 0.24850 0.25289 0.25658 0.26693 0.27084 0.28266 0.28555 0.28972 0.29341 0.30109 0.30739 0.31418 0.31681 0.32685 0.34086 0.34527 0.35552 0.35607 0.35859 0.37194 0.37420 0.38298 0.38754 0.39129 0.39717 0.40152 0.40566 0.41793 0.42276 0.42455 0.43655 0.44208 0.45024 0.45435 0.45872 0.47807 0.48999 0.49547 0.50932 0.51713 0.52690 0.54026 0.55011 0.55337 0.57686 0.59039 0.60472 0.62181 0.64375 0.65294 0.67407 0.68471 0.70849 0.75115 0.75584 0.78532 0.80269 0.83170 0.85622 0.87302 0.88486 0.89001 0.90104 0.90993 0.92345 0.93217 0.94771 0.96340 0.97586 0.98335 0.99365 0.99779 1.02162 1.04213 1.05032 1.06861 1.06896 1.08489 1.09539 1.10613 1.11012 1.12302 1.13605 1.15813 1.18575 1.18901 1.19546 1.21581 1.23505 1.25896 1.27821 1.29555 1.33694 1.36147 1.39670 1.41298 1.45412 1.52995 1.61181 1.74232 22.32198 22.45067 22.49971 22.53664 22.56902 22.59214 22.60461 22.61066 22.62658 22.65758 22.65965 22.66377 22.69037 22.75789 22.81836 31.54513 31.58779 41.59641 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 38 O N N 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 H -0.253399 -0.189683 -0.279404 -0.376839 -0.376682 -0.457677 -0.457033 0.434610 -0.372988 -0.436754 0.368467 -0.521761 0.371653 0.152671 -0.581513 -0.404747 -0.368575 -0.836534 0.228350 0.213462 0.226924 0.217636 0.224717 0.227294 0.222732 0.227989 0.239566 0.211180 0.229796 0.223263 0.249538 0.237909 0.238896 0.234468 0.219800 0.286623 0.213281 0.212765 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 O N N C C C C C C C C C C C C C C C -0.253399 -0.189683 -0.279404 0.064973 0.067878 -0.005666 -0.006312 0.434610 0.077757 0.016305 0.368467 -0.034314 0.371653 0.152671 -0.342617 -0.170279 -0.148776 -0.123865 0.00000 -9.77796666e-01 -1.04145759e+00 -1.10879498e+00 2.74243522e+02 2.33338482e+00 1.64889697e+02 9.76197482e-01 -1.36943168e+00 1.18239157e+02 -10.7791 -6.0242 -0.0007 -0.0003 0.0000 4.6313 30.9130 47.5720 69.3700 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7483 47.5338 69.3691 77.6736 95.1176 127.3066 152.9038 162.0260 164.9538 194.2636 203.1360 215.5257 236.3411 245.6451 300.9131 354.1694 381.4054 422.2182 450.2329 506.4743 514.0252 548.4399 572.6549 582.9453 586.4964 620.5434 657.6202 701.4886 725.8678 736.5792 797.1100 832.2480 843.9741 852.2747 864.8397 876.2964 892.6509 915.3951 919.2191 924.0010 926.9699 939.9485 973.8551 985.9438 1024.4478 1029.9103 1049.7076 1064.3244 1069.6447 1084.1718 1122.2758 1145.2235 1150.8781 1159.5242 1166.0340 1184.1998 1192.2285 1200.5402 1212.5462 1220.2386 1222.5225 1241.5025 1276.7326 1285.0198 1299.9774 1304.7809 1311.3629 1316.0745 1324.6302 1343.4944 1365.0986 1383.0071 1395.7609 1398.9037 1436.7016 1452.4125 1454.9353 1468.1540 1473.9520 1476.5241 1484.6495 1494.5472 1497.0796 1503.1246 1518.1051 1566.4782 1632.3271 1635.5639 2926.5104 2931.6713 2959.3815 2976.3093 2993.7077 2994.2127 3006.6205 3013.5732 3015.0178 3017.3542 3054.4442 3058.9818 3075.6939 3079.4574 3084.3470 3088.9678 3093.2980 3127.5361 3142.8848 3160.1214 4.1296 3.4725 3.4767 3.3227 3.3360 3.4525 2.4702 1.2389 2.1736 2.5048 3.2458 3.6905 3.0531 1.8945 3.0768 5.4307 5.4723 4.5202 3.0623 4.5737 3.3599 3.4300 2.0775 3.2758 3.0957 3.2532 5.6262 3.2470 3.4890 3.1405 1.5156 2.0834 1.7620 1.7171 1.8350 2.2072 1.5257 2.5591 4.3084 1.3912 1.4674 2.2494 2.0495 1.6291 1.9955 1.9937 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