Gaussian 09 GINC-KIMIK2063 CBGUSER 000262610 EM64L-G09RevD.01 7-Mar-2018 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 218.14729999999992 0 1 AuxInfo=1/0/N:17,13,10,11,8,9,12,14,6,7,15,16,4,5,3,1,2/CRV:11.3,12.3,14.2,17.1/rA:40OO1NNN2CCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s3;s11;s4s12;s5s14s15;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21341.inp" -scrdir="/scratch/" chk=000262610.chk nprocshared=4 mem=3GB #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 000262610 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 17 17 17 4 40 5 6 7 13 15 39 16 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 14 28 29 15 30 31 17 32 33 16 34 35 16 36 37 38 1.4152 1.0129 1.2097 1.499 1.5004 1.5011 1.4087 1.0474 1.4131 1.5425 1.1143 1.1103 1.5396 1.1142 1.1116 1.5322 1.1058 1.1091 1.5334 1.1066 1.1104 1.5391 1.1072 1.1211 1.5382 1.1183 1.1049 1.5038 1.1121 1.1086 1.5296 1.1116 1.1134 1.5078 1.1116 1.1091 1.3874 1.099 1.0954 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 7 1 1 15 2 3 3 3 8 8 18 3 3 3 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 14 14 28 10 10 10 15 15 30 3 3 3 17 17 32 11 11 11 16 16 34 4 4 12 5 5 14 13 13 13 36 36 37 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 40 7 13 13 15 39 39 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 17 32 33 32 33 33 16 34 35 34 35 35 12 16 16 14 15 15 36 37 38 37 38 38 104.0073 112.9638 111.0818 111.1493 113.5043 106.1127 117.3473 119.0439 109.5081 109.6798 112.9756 108.9264 109.6176 106.019 112.3117 106.746 112.621 108.9918 109.1728 106.7663 112.9687 109.1205 109.3842 110.6393 108.4545 106.0313 112.7361 108.9203 109.1477 110.0569 109.9024 105.837 112.8772 110.2448 108.4575 109.4255 109.1387 106.485 112.0772 109.1313 110.516 110.0195 110.059 104.7828 109.9786 109.7183 110.0278 110.1778 111.0654 105.793 110.1936 112.8205 108.0941 110.0839 108.8643 106.6341 112.1822 109.4828 111.011 109.774 109.1288 105.0138 117.4262 119.1495 123.2902 112.8891 124.965 122.0347 110.822 112.147 111.0398 106.9291 107.8583 107.8413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 1 1 39 39 2 2 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 3 3 3 32 32 32 33 33 33 11 11 34 34 35 35 4 4 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 4 4 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 15 39 8 18 19 8 18 19 9 20 21 9 20 21 17 32 33 17 32 33 12 16 12 16 14 15 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 34 35 16 34 35 16 34 35 4 16 4 16 4 16 36 37 38 36 37 38 36 37 38 5 15 5 15 5 15 5 14 5 14 108.8671 -120.8124 146.5036 27.0208 -91.0111 -87.8127 152.7045 34.6726 -58.1668 -177.5615 65.5838 176.1858 56.7911 -60.0636 160.0172 -76.4975 41.1618 -73.294 50.1913 167.8505 -29.0841 154.9856 -153.531 30.5387 -172.2151 11.5662 -61.4254 175.0619 59.4781 58.5198 -64.9929 179.4233 174.1094 50.5966 -64.9871 -57.5538 179.9852 64.8725 60.5202 -61.9407 -177.0534 176.794 54.333 -60.7796 -74.9509 162.3405 46.1121 47.7191 -74.9895 168.7821 163.6188 40.9102 -75.3182 158.694 36.5722 -78.1469 -79.4852 158.3929 43.6739 36.6924 -85.4294 159.8516 168.094 46.7496 -69.2505 -68.7412 169.9144 53.9142 47.419 -73.9255 170.0744 -144.7199 93.1537 -22.329 -23.1061 -145.2325 99.2848 91.8637 -30.2626 -145.7453 92.2112 -92.0412 -146.7196 29.028 -29.8301 145.9175 -48.7369 70.6786 -168.5924 -173.8003 -54.3849 66.3441 69.6469 -170.9377 -50.2087 -99.461 76.8837 22.4994 -161.1558 137.0859 -46.5694 -16.4743 167.6356 167.8476 -8.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 55041 LenC2= 10149 LenP2D= 33096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00281 0.00333 0.00368 0.00399 0.00452 0.00555 0.00752 0.00926 0.01010 0.01111 0.01388 0.01501 0.02077 0.02281 0.02533 0.03151 0.03388 0.03471 0.03667 0.03717 0.03914 0.04108 0.04450 0.04669 0.04693 0.04792 0.04895 0.04988 0.05234 0.05391 0.05435 0.05465 0.05638 0.05699 0.06137 0.06287 0.08176 0.08386 0.08402 0.08563 0.08611 0.09250 0.09300 0.09438 0.09483 0.09497 0.09760 0.10410 0.12213 0.12494 0.12662 0.12916 0.12954 0.13294 0.13931 0.14633 0.15746 0.15964 0.16023 0.16109 0.17483 0.18814 0.20114 0.20816 0.21356 0.22121 0.22229 0.22857 0.23485 0.23658 0.24753 0.25960 0.27440 0.28076 0.28702 0.28801 0.29079 0.29480 0.29542 0.30128 0.31388 0.31570 0.31984 0.32106 0.32216 0.32259 0.32337 0.32362 0.32444 0.32470 0.32542 0.32595 0.32652 0.32700 0.32757 0.32828 0.32930 0.32963 0.33054 0.33118 0.33173 0.33656 0.33837 0.34266 0.34746 0.38038 0.40433 0.42948 0.45789 0.52285 0.69623 1.37085 8.91421 RFO step: Lambda=-5.51866944D-07. 1 2 3 0.00150105 0.00000134 0.00000000 0.00000459 0.00000450 0.00000450 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 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 2.75806 1.87494 2.67379 2.80768 2.80861 2.80894 2.52538 2.92116 2.54252 2.93503 2.08703 2.11433 2.92986 2.08960 2.11785 2.92377 2.09756 2.09476 2.92524 2.09394 2.09695 2.95186 2.08710 2.08773 2.94674 2.08455 2.09119 2.86793 2.08027 2.09132 2.91281 2.11763 2.08956 2.87764 2.08565 2.09593 2.81219 2.08665 2.08752 2.08993 1.79499 1.99865 1.96760 1.97686 1.96774 2.47481 1.84060 2.05125 1.97631 1.88874 1.94806 1.90169 1.89657 1.84758 1.98143 1.87367 1.95071 1.89282 1.90032 1.85997 1.99468 1.88808 1.90970 1.92839 1.88578 1.85195 1.97189 1.88866 1.91068 1.94176 1.90455 1.84164 1.97623 1.92038 1.87759 1.89242 1.91720 1.87769 1.98944 1.86573 1.92815 1.92115 1.90556 1.84834 1.97406 1.91835 1.89079 1.90328 1.89233 1.88271 1.98287 1.94052 1.87603 1.91323 1.89052 1.85519 1.98306 1.93322 1.91195 1.86492 1.90796 1.85814 2.13395 2.00684 2.14236 1.98411 2.20107 2.09796 1.92406 1.95951 1.92394 1.88415 1.89613 1.87412 3.10047 -0.05061 2.60750 0.49743 -1.52879 -1.38168 2.79144 0.76521 -1.15833 3.03313 0.99950 2.83532 0.74359 -1.29004 2.70332 -1.41176 0.61197 -1.27504 0.89306 2.91679 0.01552 -3.11635 -3.11998 0.03134 -3.13829 -0.00608 -0.94285 -3.09883 1.17415 1.15989 -0.99609 -3.00630 -3.11793 1.00928 -1.00093 -0.93419 -3.09222 1.19213 1.14663 -1.01141 -3.01025 -3.11926 1.00589 -0.99295 -1.19182 2.97066 0.92997 0.94230 -1.17841 3.06409 2.96122 0.84051 -1.20017 2.71954 0.59275 -1.41050 -1.43517 2.72122 0.71798 0.58979 -1.53701 2.74293 2.90454 0.77280 -1.28039 -1.24230 2.90914 0.85595 0.80514 -1.32660 2.90339 -2.51868 1.66524 -0.37934 -0.42276 -2.52203 1.71658 1.59916 -0.50011 -2.54469 1.29554 -1.85653 -2.84750 0.28361 -0.80184 2.32927 -0.97909 1.12229 -3.07230 3.12131 -1.06050 1.02809 1.10402 -3.07778 -0.98919 -1.92639 1.22397 0.21104 -2.92178 2.21526 -0.91757 -0.02405 3.10760 3.12732 -0.02422 0.00006 -0.00004 0.00009 0.00003 -0.00002 0.00001 0.00004 0.00002 0.00026 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00006 -0.00005 0.00003 -0.00003 -0.00004 0.00001 0.00011 0.00001 0.00000 -0.00019 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00006 -0.00006 -0.00005 0.00008 -0.00002 0.00026 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00008 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00009 0.00016 -0.00007 -0.00019 0.00016 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 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0.00023 0.00019 0.00047 0.00045 0.00041 0.00057 0.00055 0.00051 -0.00016 -0.00054 -0.00042 -0.00023 -0.00061 -0.00049 -0.00021 -0.00059 -0.00047 0.00008 0.00037 0.00025 -0.00004 0.00026 0.00014 0.00000 0.00030 0.00017 0.00087 0.00146 0.00136 0.00129 0.00188 0.00178 0.00124 0.00183 0.00173 0.00084 0.00054 0.00066 0.00036 0.00057 0.00027 -0.00100 -0.00111 -0.00100 -0.00052 -0.00063 -0.00052 -0.00086 -0.00098 -0.00087 0.00057 0.00082 0.00023 0.00048 -0.00003 0.00022 -0.00079 -0.00107 -0.00051 -0.00079 0.00017 -0.00002 0.00009 0.00011 0.00011 0.00019 0.00017 0.00163 0.00047 0.00002 0.00004 -0.00008 -0.00025 0.00008 -0.00008 -0.00004 0.00000 0.00002 0.00007 0.00005 0.00000 -0.00008 -0.00001 -0.00002 0.00020 -0.00004 0.00002 0.00022 -0.00014 0.00007 -0.00008 -0.00012 0.00005 0.00028 0.00000 0.00001 -0.00097 -0.00001 0.00004 0.00004 -0.00023 -0.00005 0.00006 -0.00046 -0.00035 0.00103 -0.00069 -0.00001 -0.00037 0.00021 0.00002 0.00011 0.00005 0.00000 -0.00020 -0.00016 -0.00019 0.00021 0.00026 0.00010 -0.00003 0.00015 -0.00025 -0.00001 0.00004 0.00010 0.00008 0.00007 0.00008 -0.00028 0.00014 -0.00009 -0.00002 -0.00008 0.00005 0.00002 -0.00004 0.00009 0.00002 0.00023 -0.00022 0.00014 -0.00007 -0.00010 -0.00016 0.00021 0.00002 -0.00019 0.00011 0.00001 -0.00036 -0.00026 0.00020 0.00001 0.00033 0.00013 0.00026 -0.00011 0.00027 -0.00054 0.00018 -0.00010 -0.00014 0.00066 -0.00052 -0.00072 -0.00001 0.00072 -0.00003 -0.00011 0.00011 -0.00004 -0.00002 0.00009 -0.00022 -0.00090 0.00005 -0.00001 -0.00014 -0.00061 -0.00067 -0.00080 0.00022 0.00020 0.00028 0.00063 0.00061 0.00069 0.00225 0.00179 0.00193 0.00180 0.00134 0.00148 0.00004 0.00067 0.00047 0.00110 -0.00029 -0.00091 -0.00007 -0.00016 -0.00022 0.00003 -0.00005 -0.00012 0.00012 0.00004 -0.00003 -0.00187 -0.00161 -0.00158 -0.00205 -0.00180 -0.00176 -0.00168 -0.00143 -0.00139 0.00073 0.00078 0.00070 0.00090 0.00095 0.00086 0.00104 0.00110 0.00101 -0.00022 -0.00057 -0.00047 -0.00029 -0.00064 -0.00054 -0.00048 -0.00083 -0.00073 0.00064 0.00084 0.00069 0.00053 0.00073 0.00058 0.00062 0.00082 0.00068 0.00234 0.00294 0.00296 0.00276 0.00335 0.00338 0.00268 0.00327 0.00329 0.00020 -0.00047 0.00022 -0.00045 0.00019 -0.00048 -0.00140 -0.00154 -0.00143 -0.00080 -0.00095 -0.00083 -0.00115 -0.00129 -0.00118 -0.00027 0.00031 -0.00062 -0.00004 -0.00093 -0.00035 -0.00040 -0.00106 0.00023 -0.00043 2.75823 1.87492 2.67389 2.80779 2.80872 2.80912 2.52555 2.92280 2.54300 2.93505 2.08707 2.11425 2.92961 2.08969 2.11777 2.92374 2.09756 2.09478 2.92531 2.09399 2.09695 2.95178 2.08708 2.08771 2.94695 2.08450 2.09121 2.86815 2.08012 2.09140 2.91272 2.11751 2.08961 2.87792 2.08564 2.09593 2.81122 2.08664 2.08755 2.08997 1.79476 1.99861 1.96766 1.97640 1.96740 2.47585 1.83991 2.05124 1.97595 1.88895 1.94809 1.90180 1.89662 1.84758 1.98123 1.87351 1.95053 1.89302 1.90059 1.86007 1.99465 1.88822 1.90945 1.92838 1.88582 1.85206 1.97198 1.88873 1.91076 1.94147 1.90468 1.84155 1.97620 1.92030 1.87764 1.89244 1.91715 1.87778 1.98945 1.86596 1.92792 1.92129 1.90550 1.84824 1.97391 1.91856 1.89082 1.90309 1.89244 1.88273 1.98252 1.94027 1.87622 1.91324 1.89085 1.85533 1.98332 1.93312 1.91222 1.86438 1.90814 1.85804 2.13380 2.00749 2.14184 1.98339 2.20106 2.09869 1.92403 1.95939 1.92406 1.88411 1.89611 1.87421 3.10025 -0.05152 2.60755 0.49743 -1.52894 -1.38229 2.79077 0.76441 -1.15810 3.03332 0.99978 2.83596 0.74420 -1.28935 2.70557 -1.40997 0.61389 -1.27324 0.89440 2.91827 0.01557 -3.11568 -3.11951 0.03244 -3.13858 -0.00698 -0.94292 -3.09898 1.17392 1.15992 -0.99614 -3.00642 -3.11781 1.00931 -1.00097 -0.93605 -3.09383 1.19055 1.14457 -1.01320 -3.01201 -3.12094 1.00447 -0.99434 -1.19109 2.97144 0.93067 0.94319 -1.17746 3.06495 2.96226 0.84161 -1.19917 2.71932 0.59217 -1.41097 -1.43545 2.72058 0.71744 0.58930 -1.53784 2.74220 2.90518 0.77364 -1.27970 -1.24177 2.90987 0.85654 0.80576 -1.32578 2.90407 -2.51633 1.66818 -0.37638 -0.42000 -2.51867 1.71996 1.60183 -0.49684 -2.54139 1.29573 -1.85701 -2.84729 0.28316 -0.80165 2.32879 -0.98049 1.12075 -3.07373 3.12050 -1.06145 1.02726 1.10287 -3.07908 -0.99037 -1.92666 1.22428 0.21042 -2.92182 2.21432 -0.91792 -0.02445 3.10654 3.12755 -0.02465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000041 0.007504 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.973496e-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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 17 17 17 4 40 5 6 7 13 15 39 16 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 14 28 29 15 30 31 17 32 33 16 34 35 16 36 37 38 1.4595 0.9922 1.4149 1.4858 1.4863 1.4864 1.3364 1.5458 1.3454 1.5531 1.1044 1.1189 1.5504 1.1058 1.1207 1.5472 1.11 1.1085 1.548 1.1081 1.1097 1.5621 1.1044 1.1048 1.5593 1.1031 1.1066 1.5176 1.1008 1.1067 1.5414 1.1206 1.1057 1.5228 1.1037 1.1091 1.4881 1.1042 1.1047 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 4 6 6 7 1 1 15 2 3 3 3 8 8 18 3 3 3 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 14 14 28 10 10 10 15 15 30 3 3 3 17 17 32 11 11 11 16 16 34 4 4 12 5 5 14 13 13 13 36 36 37 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 40 7 13 13 15 39 39 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 17 32 33 32 33 33 16 34 35 34 35 35 12 16 16 14 15 15 36 37 38 37 38 38 102.8455 114.5144 112.7353 113.2657 112.7433 141.7964 105.4588 117.5279 113.2345 108.217 111.6157 108.959 108.6655 105.8584 113.5275 107.3532 111.7677 108.4505 108.8806 106.5687 114.2867 108.1788 109.4178 110.4885 108.0472 106.1091 112.9811 108.2124 109.4739 111.2544 109.1226 105.5185 113.2294 110.0299 107.5783 108.4276 109.8473 107.5836 113.9863 106.8983 110.4747 110.0738 109.1808 105.9018 113.1055 109.9133 108.3346 109.05 108.4223 107.8716 113.6103 111.1838 107.4885 109.6202 108.3191 106.2946 113.6208 110.7656 109.5467 106.852 109.3179 106.4635 122.2662 114.9833 122.748 113.6812 126.1122 120.2044 110.2407 112.2715 110.2338 107.9538 108.6401 107.3793 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 40 40 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 1 1 39 39 2 2 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 3 3 3 32 32 32 33 33 33 11 11 34 34 35 35 4 4 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 4 4 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 15 39 8 18 19 8 18 19 9 20 21 9 20 21 17 32 33 17 32 33 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64.3026 -176.03 178.8376 -60.7622 58.9052 63.2558 -176.344 -56.6766 -110.374 70.1284 12.092 -167.4056 126.9248 -52.5728 -1.378 178.0524 179.1821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 218.14729999999992 AuxInfo=1/0/N:17,13,10,11,8,9,12,14,6,7,15,16,4,5,3,1,2/CRV:11.3,12.3,14.2,17.1/rA:40OO1NNN2CCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s3;s11;s4s12;s5s14s15;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.822048 0.000000 6.090091 6.799241 0.000000 1.415160 2.597813 5.966255 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AuxInfo=1/0/N:17,13,10,11,8,9,12,14,6,7,15,16,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.2,14.2/rA:40OONN2N2CCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s3;s11;s4s12;s5s14s15;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.867316 0.000000 6.066965 6.934287 0.000000 1.459501 2.495194 5.766322 0.000000 4.304485 1.414910 6.030152 2.848385 0.000000 5.602965 7.131514 1.485761 5.558687 6.309228 0.000000 6.940288 7.126698 1.486251 6.383017 6.003227 2.499780 0.000000 4.442023 6.678033 2.537802 4.722578 6.140881 1.553149 3.815742 0.000000 6.442065 6.125782 2.540163 5.664281 4.874223 3.116856 1.550413 4.216303 0.000000 3.121498 5.206681 3.048721 3.247667 4.814259 2.604386 4.163615 1.547195 4.168764 0.000000 5.476209 4.684130 3.021739 4.499120 3.465593 3.688407 2.583418 4.290482 1.547971 3.685729 0.000000 2.711622 4.393668 3.788107 2.500918 3.899748 3.226886 4.468885 2.596205 3.926407 1.562059 3.350008 0.000000 6.949304 7.988816 1.486425 6.788114 7.191621 2.474667 2.482670 3.213291 3.851697 3.898289 4.273782 4.984764 0.000000 4.938578 3.719677 4.279456 3.785579 2.403097 4.533325 3.942815 4.867137 2.605823 4.012269 1.559349 3.075613 5.638148 0.000000 2.328975 2.876944 4.678408 1.336374 2.526835 4.492208 5.158111 3.935643 4.361416 2.569800 3.291560 1.517642 5.849789 2.610277 0.000000 3.695676 2.360483 4.889364 2.383352 1.345444 5.022664 4.959295 4.877654 3.871068 3.641776 2.579398 2.638416 6.136213 1.522779 1.488147 0.000000 7.358269 7.906126 2.533895 7.050070 7.171685 3.814321 3.158404 4.332141 4.393316 4.582993 4.464623 5.697021 1.541390 5.930621 6.228484 6.333973 0.000000 5.559737 6.841073 2.110248 5.382916 5.914899 1.104411 2.535152 2.178664 2.633270 2.897762 3.354796 2.942221 3.386465 3.943193 4.199601 4.598262 4.631617 0.000000 6.512235 8.240904 2.164274 6.593632 7.414027 1.118857 3.019224 2.185503 3.873360 3.548475 4.685090 4.216217 2.648989 5.559730 5.559208 6.118521 4.166794 1.773948 0.000000 7.518079 7.354331 2.100483 6.869746 6.236971 3.419855 1.105771 4.601914 2.170639 4.807795 2.859108 5.227178 2.575337 4.371153 5.711387 5.361095 2.700236 3.604305 3.903372 0.000000 7.774136 8.116044 2.168030 7.294413 6.953525 2.780495 1.120717 4.289627 2.187312 4.930021 3.537604 5.193979 2.890582 4.750538 6.036758 5.872575 3.786421 2.724606 2.905993 1.784803 0.000000 4.498438 7.128492 3.468580 4.988806 6.647517 2.172561 4.606971 1.109979 4.870380 2.197289 5.044319 2.810388 4.166149 5.384522 4.281972 5.355210 5.389464 2.470893 2.478248 5.502733 4.915815 0.000000 4.931960 7.328109 2.853619 5.351250 6.890659 2.187646 4.297787 1.108499 4.977787 2.164541 5.027269 3.525840 2.985819 5.763683 4.727300 5.699269 4.023891 3.090071 2.493613 4.920914 4.751914 1.773025 0.000000 7.405830 6.665450 3.468454 6.520939 5.321068 4.109837 2.169206 5.300131 1.108065 5.267622 2.206267 4.928883 4.625880 3.061552 5.224968 4.498624 5.035147 3.573943 4.731456 2.466568 2.478341 5.917367 6.045028 0.000000 6.187025 6.243044 2.866317 5.525281 5.027643 2.877557 2.186831 3.947168 1.109659 4.025699 2.180131 3.535902 4.294371 2.669318 4.190724 3.890393 5.116612 2.051452 3.576070 3.086241 2.493825 4.369304 4.860399 1.765529 0.000000 2.561880 5.303887 4.008737 3.105796 5.203887 3.542828 5.212743 2.187273 5.253095 1.104444 4.644997 2.179568 4.624023 4.845754 2.895940 4.179389 5.187540 3.917597 4.355452 5.789224 5.982033 2.585969 2.424112 6.346151 5.114705 0.000000 3.645975 4.978264 2.628778 3.447420 4.508337 2.771153 3.693552 2.155643 3.792905 1.104778 3.122873 2.198268 3.381730 3.746518 2.726259 3.450397 3.757213 3.182300 3.785036 4.122871 4.617742 3.086080 2.522557 4.857999 3.950274 1.782568 0.000000 4.813901 4.594452 2.469323 4.004364 3.614713 3.159098 2.602435 3.493034 2.146093 2.776739 1.103095 2.814000 3.622517 2.197538 2.885435 2.622285 3.797625 3.107438 4.224845 2.893789 3.666356 4.361478 4.119290 3.053664 2.668488 3.692005 2.064460 0.000000 6.181530 4.817009 3.620702 5.092573 3.597783 4.563340 3.015504 5.187803 2.195265 4.529848 1.106608 4.323679 4.634856 2.188614 4.027960 3.088387 4.474358 4.348824 5.514847 2.876229 3.984223 6.028848 5.798846 2.447233 3.075827 5.410531 3.780720 1.763609 0.000000 3.766438 4.843889 3.392063 3.364574 4.050252 2.810259 3.783546 2.733851 3.075813 2.196182 2.812250 1.100830 4.765140 2.571855 2.146079 2.709514 5.595408 2.205445 3.780111 4.646148 4.400417 2.941878 3.793798 4.029775 2.514388 3.083206 2.641356 2.564623 3.891223 0.000000 2.474944 4.881836 4.630037 2.718415 4.576282 3.782216 5.367901 2.936348 4.838315 2.179988 4.394761 1.106681 5.771507 3.942391 2.142316 3.408575 6.608160 3.448355 4.607498 6.206341 5.970712 2.728143 3.840137 5.812095 4.270671 2.421334 3.086661 3.914614 5.393139 1.784462 0.000000 7.942799 8.974530 2.160797 7.791661 8.094391 2.931740 2.703620 3.931758 4.223991 4.842210 4.959759 5.832275 1.120603 6.347108 6.786498 7.014475 2.188978 3.749864 2.710799 2.769435 2.672487 4.730080 3.710998 4.828979 4.618223 5.600181 4.430041 4.482949 5.298366 5.474103 6.562072 0.000000 6.632164 8.179518 2.102377 6.700248 7.532513 2.519978 3.401742 2.773315 4.637194 3.621439 4.931472 4.922985 1.105746 6.151862 5.899434 6.438420 2.161010 3.595960 2.570151 3.639056 3.774360 3.665140 2.208475 5.519927 4.913715 4.146335 3.284664 4.123900 5.399855 4.889257 5.569208 1.781503 0.000000 5.777165 3.812421 5.156491 4.498456 2.401663 5.531738 4.591474 5.956235 3.161727 5.095129 2.206814 4.140269 6.470940 1.103676 3.483789 2.124006 6.627413 4.907523 6.523024 4.865005 5.346230 6.477135 6.837092 3.253809 3.340039 5.896081 4.759090 3.050395 2.370658 3.636589 4.950843 7.125963 7.079252 0.000000 5.051759 4.390678 4.381158 4.080845 3.173099 4.315564 4.027519 4.718215 2.626504 4.081862 2.195223 2.923343 5.838865 1.109117 2.841526 2.160192 6.391767 3.509762 5.250841 4.681576 4.635132 5.036212 5.729279 3.078477 2.228958 4.961333 4.084818 2.795037 3.042093 2.154149 3.588333 6.444619 6.303368 1.772590 0.000000 6.581435 7.061071 2.774581 6.250464 6.456221 3.979607 3.548878 4.171959 4.488910 4.072327 4.182234 5.215889 2.184680 5.536725 5.561383 5.707133 1.104206 4.761631 4.554741 3.161198 4.392400 5.274424 3.879357 5.225202 5.212991 4.556117 3.120760 3.362160 4.161213 5.288496 6.152751 3.108492 2.520646 6.247855 6.116188 0.000000 7.940767 8.002721 2.867504 7.449399 7.143095 4.305930 2.940166 5.063377 4.118300 5.231386 4.264476 6.134689 2.210614 5.805269 6.542064 6.396364 1.104666 4.940202 4.685536 2.140325 3.543298 6.113110 4.927187 4.542562 4.998823 5.946191 4.345916 3.838677 4.065016 5.892886 7.118955 2.561942 3.100593 6.349701 6.321408 1.786491 0.000000 8.127603 8.844384 3.478247 7.929675 8.185781 4.609682 4.145528 5.021906 5.462045 5.386596 5.568796 6.626524 2.185897 7.028059 7.192482 7.374087 1.105946 5.521495 4.777497 3.657869 4.618512 6.032981 4.503210 6.066481 6.158685 5.859181 4.613723 4.878071 5.542586 6.588047 7.479976 2.519991 2.478159 7.723882 7.485163 1.795280 1.781358 0.000000 2.839979 1.051050 6.649218 1.545814 2.014666 6.691093 7.041468 6.044688 6.156883 4.539000 4.781306 3.773068 7.673762 3.893773 2.297103 2.381520 7.700041 6.461562 7.778818 7.365359 8.019242 6.421846 6.661361 6.841489 6.175613 4.487634 4.457762 4.495861 5.096581 4.415257 4.136074 8.689205 7.732010 4.255975 4.431977 6.835438 7.937887 8.604152 0.000000 0.992173 3.942345 6.983789 1.938668 4.675688 6.569512 7.860693 5.368489 7.343963 4.043337 6.287380 3.689516 7.805413 5.683671 3.108498 4.320018 8.114222 6.549925 7.472203 8.385508 8.725162 5.414612 5.770272 8.282131 7.125628 3.371246 4.481128 5.635486 6.908096 4.729163 3.423731 8.826213 7.458655 6.429422 5.861042 7.270114 8.703985 8.841886 2.895245 0.000000 0.6605053 0.2814538 0.2348311 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= 210 210 210 211 211 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 55041 LenC2= 10147 LenP2D= 32995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.36D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -784.222381973546 -784.346928262180 -0.124546288635 -784.433827170490 -0.086898908310 -782.581613536840 1.852213633650 -784.381529658695 -1.799916121855 -784.561639872687 -0.180110213993 -784.570609084704 -0.008969212017 -784.575189742699 -0.004580657995 -784.577030040748 -0.001840298049 -784.577054481434 -0.000024440686 -784.577057722707 -0.000003241273 -784.576942491602 0.000115231105 -784.576942783201 -0.000000291599 -784.576942438844 0.000000344357 -784.576942847772 -0.000000408928 -784.576942883401 -0.000000035629 -784.576942883833 -0.000000000432 -784.576942883891 -0.000000000059 -784.576942883895 -0.000000000004 -784.576942884 19 7.813805187416e+02 -4.483255959460e+03 1.590439841690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43647165e+00 -1.44394635e+00 -1.08384003e+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 39 40 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000875223 -0.052451103 -0.008112285 0.105344684 -0.056805059 0.059665942 -0.011983060 -0.000567440 -0.014074320 -0.007034267 0.028682386 0.011295695 -0.094750618 0.060243050 -0.049869950 0.005464743 0.002193104 0.001798090 0.001786310 0.001790564 0.008453034 -0.004667124 -0.004655911 0.001293660 -0.005830312 0.002931288 0.000453657 -0.003282338 0.000207108 0.013526274 -0.004918632 -0.005048943 0.006280992 0.000601187 -0.000921209 -0.007956299 0.012328355 -0.003504289 0.004448718 0.004942365 0.005803521 -0.002835702 0.022351981 -0.011463977 -0.006337112 -0.002590279 0.018755605 -0.008988458 -0.000406632 0.000509935 0.003911740 -0.004624834 -0.003685233 0.005571695 -0.003893098 0.000153325 -0.000284087 0.001258649 -0.002088012 -0.004475549 -0.004256956 -0.001748218 -0.002858159 0.001060684 -0.002437371 -0.001953982 -0.000809969 0.000854401 -0.000906019 -0.001376727 0.000581206 -0.001077313 0.000849997 0.003291881 0.000767822 0.000968350 0.000607490 -0.002088778 0.000063168 -0.013883652 -0.003949690 -0.001113902 0.011526048 -0.008970610 0.000066334 0.001811932 0.000002685 0.003444927 -0.000160389 0.005014995 0.000265975 0.000751864 0.002430673 -0.001857905 0.001085778 -0.004205241 0.001093955 0.004240068 -0.001528289 0.002824814 -0.004533940 0.002948732 -0.002318179 -0.000553530 0.001038239 0.003589196 -0.002276447 0.000314121 -0.002664867 0.005392251 -0.000743659 -0.006255082 -0.001986888 0.003679700 0.001018121 0.012882357 -0.015465888 -0.005564235 0.004476446 0.013784926 0.105344684 0.018383064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.628037962646 -784.628102380416 -0.000064417770 -784.628101204619 0.000001175797 -784.628103574859 -0.000002370240 -784.628056390572 0.000047184287 -784.628056048959 0.000000341613 -784.628056482184 -0.000000433225 -784.628056811570 -0.000000329386 -784.628056930214 -0.000000118644 -784.628056932676 -0.000000002462 -784.628056932990 -0.000000000314 -784.628056933032 -0.000000000042 -784.628056933016 0.000000000016 -784.628056933 13 7.807604307085e+02 -4.458642069591e+03 1.578474683032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 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 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 -18.823005 -18.778350 -14.071040 -14.046742 -13.986903 -9.969645 -9.943348 -9.920656 -9.920401 -9.919349 -9.912367 -9.900557 -9.897955 -9.895605 -9.895341 -9.886511 -9.884359 -1.003329 -0.976518 -0.835639 -0.825771 -0.773266 -0.724464 -0.715035 -0.682050 -0.662831 -0.646297 -0.596002 -0.589995 -0.566705 -0.541996 -0.527989 -0.505382 -0.490259 -0.481574 -0.454462 -0.433566 -0.425162 -0.413666 -0.407631 -0.397896 -0.395356 -0.393819 -0.383462 -0.377393 -0.358039 -0.354980 -0.346429 -0.343390 -0.334034 -0.329527 -0.320665 -0.318427 -0.316724 -0.303058 -0.297064 -0.296457 -0.291171 -0.288696 -0.282717 -0.272609 -0.269314 -0.248898 -0.204210 -0.201078 -0.161399 -0.092827 -0.004145 0.009613 0.047796 0.063015 0.069536 0.079151 0.080315 0.092392 0.094367 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1.307564 1.333648 1.354999 1.385873 1.399895 1.443252 1.464688 1.489343 1.511954 1.591415 1.610369 1.676100 22.411947 22.505506 22.549644 22.565806 22.609107 22.616266 22.642190 22.651033 22.663530 22.676733 22.683728 22.693865 31.467082 31.501507 31.546797 41.435019 41.501326 29.118071 29.116773 22.046927 22.047730 22.049651 15.954635 15.954160 15.958638 15.959193 15.958723 15.956030 15.956702 15.957930 15.957703 15.957893 15.957542 15.957074 2.464149 2.452993 1.705337 2.126040 2.109009 1.409372 1.465549 1.465096 1.529857 1.592301 1.585093 1.591684 1.501649 1.353442 1.441492 1.600591 1.378427 1.736579 1.363230 1.205007 1.130670 1.166713 1.336427 1.161049 1.034056 1.477616 1.280070 1.230906 1.234327 1.300325 1.381774 1.318718 1.431814 1.600919 1.276314 1.404481 1.368436 1.324712 1.375659 1.413054 1.277236 1.294727 1.331309 1.284164 1.908092 1.932942 2.361185 2.106154 1.694095 2.118228 2.656611 1.941790 1.908584 1.427053 1.989282 1.401965 1.312670 1.422381 1.067013 1.070947 1.057717 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2.761316 2.945104 3.019517 3.217595 3.926507 3.636831 3.133801 3.830204 4.491597 4.867357 57.423419 57.404750 57.418381 57.415253 57.402936 57.409431 57.386520 57.384626 57.388086 57.376521 57.380659 57.381942 80.065548 80.063103 80.072282 105.852897 105.847755 7.807604307085D+02 PT8599.500S Wed Mar 7 10:41:25 2018 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 39 40 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.395814 -0.270950 -0.129261 -0.324433 0.021349 -0.348422 -0.349575 -0.407250 -0.443349 -0.368982 -0.377827 -0.538373 -0.303672 -0.508538 0.347099 -0.028944 -0.707248 0.193837 0.201511 0.205036 0.187996 0.190242 0.210107 0.220991 0.181037 0.243948 0.228354 0.219771 0.229172 0.219514 0.214042 0.187753 0.202533 0.237180 0.183584 0.233061 0.218810 0.214844 0.344032 0.366835 0.00000 -9.96964 -9.94335 -9.92066 -9.92040 -9.91935 -9.91237 -9.90056 -9.89796 -9.89560 -9.89534 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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 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 -18.82300 -18.77835 -14.07104 -14.04674 -13.98690 -9.96964 -9.94335 -9.92066 -9.92040 -9.91935 -9.91237 -9.90056 -9.89796 -9.89560 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2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85922 0.96650 0.93367 1.17635 0.91346 1.28568 0.38313 0.26227 0.48732 1.13254 0.85915 0.96923 0.91627 1.10129 1.09532 1.17541 0.41125 0.25858 0.46479 1.15937 0.83095 0.82402 0.76231 1.11868 0.89423 1.00296 0.31485 0.05177 0.17203 1.16002 0.83003 0.89564 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0.251243 0.189107 0.224623 0.211419 0.210580 0.368881 0.371323 0.00000 -1.55763220e+00 -1.41593117e+00 -5.51998405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9591 -3.5989 -1.4030 5.5313 -111.7266 -103.2955 -103.3513 -17.5699 -2.0593 -5.4966 -5.6021 2.8290 2.7732 -17.5699 -2.0593 -5.4966 -28.6217 -8.5398 10.7314 3.7707 -78.5098 5.0568 6.3636 -4.3854 7.1408 -21.5831 -4304.4181 -1529.2646 -724.1719 -346.1550 -29.5156 -120.7353 9.7249 3.4192 41.2862 -921.8818 -812.8620 -372.4035 -84.5681 21.5616 -22.1546 0 -784.6280569 6.293E-9 6.445E-5 -4.1650548,2.1032816,2.0617732,-13.0627898,-1.5310302,-4.0866025 C01 [X(C12H23N3O2)] -1.5576322 -1.4159312 -0.5519984 @ -0.000023586 -0.000082100 -0.000026327 0.000089833 0.000052846 0.000089505 0.000025732 -0.000010639 0.000017167 0.000060240 -0.000075668 0.000050765 0.000085486 0.000137387 -0.000009556 -0.000010954 -0.000020290 -0.000051851 -0.000000964 0.000029578 -0.000037784 0.000017066 0.000014143 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0.000036600 -0.000009543 -0.000000932 -0.000012987 0.000002564 0.000010025 0.000015406 -0.000021383 -0.000013457 -0.000015577 0.000014611 -0.000012949 0.000049030 0.000002068 -0.000013698 0.000048565 -0.000026061 218.14729999999992 AuxInfo=1/0/N:17,13,10,11,8,9,12,14,6,7,15,16,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.2,14.2/rA:40OONN2N2CCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s3;s11;s4s12;s5s14s15;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000262610 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,13,10,11,8,9,12,14,6,7,15,16,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.2,14.2/rA:40OONN2N2CCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s3;s11;s4s12;s5s14s15;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8385.inp" -scrdir="/scratch/" chk=000262610-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 000262610 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000430 0.000110 0.074309 0.012737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.7788922732 216 500 216 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 40 40 40 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 0 0 218.14729999999992 AuxInfo=1/0/N:17,13,10,11,8,9,12,14,6,7,15,16,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.2,14.2/rA:40OONN2N2CCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s3;s11;s4s12;s5s14s15;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.867316 0.000000 6.066964 6.934287 0.000000 1.459501 2.495194 5.766322 0.000000 4.304485 1.414911 6.030151 2.848386 0.000000 5.602965 7.131514 1.485762 5.558686 6.309228 0.000000 6.940287 7.126698 1.486251 6.383017 6.003227 2.499780 0.000000 4.442022 6.678033 2.537802 4.722577 6.140881 1.553149 3.815742 0.000000 6.442064 6.125782 2.540164 5.664280 4.874222 3.116856 1.550414 4.216303 0.000000 3.121497 5.206681 3.048721 3.247666 4.814259 2.604386 4.163615 1.547195 4.168764 0.000000 5.476209 4.684130 3.021738 4.499120 3.465592 3.688407 2.583417 4.290481 1.547971 3.685729 0.000000 2.711622 4.393667 3.788107 2.500917 3.899748 3.226886 4.468885 2.596205 3.926407 1.562059 3.350007 0.000000 6.949304 7.988816 1.486425 6.788114 7.191621 2.474668 2.482670 3.213292 3.851697 3.898289 4.273781 4.984764 0.000000 4.938578 3.719678 4.279456 3.785579 2.403097 4.533325 3.942815 4.867137 2.605822 4.012269 1.559349 3.075614 5.638148 0.000000 2.328975 2.876944 4.678409 1.336373 2.526835 4.492209 5.158111 3.935643 4.361416 2.569800 3.291560 1.517642 5.849790 2.610278 0.000000 3.695676 2.360483 4.889364 2.383352 1.345444 5.022664 4.959295 4.877654 3.871068 3.641776 2.579398 2.638416 6.136214 1.522780 1.488148 0.000000 7.358269 7.906127 2.533894 7.050070 7.171685 3.814321 3.158404 4.332141 4.393316 4.582993 4.464623 5.697021 1.541389 5.930621 6.228484 6.333974 0.000000 5.559736 6.841073 2.110248 5.382916 5.914899 1.104411 2.535153 2.178664 2.633271 2.897762 3.354796 2.942221 3.386465 3.943193 4.199601 4.598263 4.631617 0.000000 6.512234 8.240904 2.164274 6.593632 7.414027 1.118857 3.019224 2.185503 3.873361 3.548475 4.685089 4.216217 2.648990 5.559730 5.559208 6.118521 4.166794 1.773948 0.000000 7.518079 7.354331 2.100483 6.869745 6.236971 3.419856 1.105771 4.601915 2.170640 4.807795 2.859108 5.227178 2.575338 4.371153 5.711387 5.361095 2.700236 3.604305 3.903372 0.000000 7.774135 8.116044 2.168030 7.294412 6.953525 2.780495 1.120717 4.289627 2.187312 4.930021 3.537603 5.193978 2.890582 4.750538 6.036758 5.872575 3.786421 2.724606 2.905994 1.784802 0.000000 4.498437 7.128492 3.468581 4.988806 6.647518 2.172562 4.606972 1.109980 4.870381 2.197290 5.044319 2.810389 4.166151 5.384523 4.281972 5.355210 5.389464 2.470894 2.478249 5.502734 4.915816 0.000000 4.931959 7.328110 2.853619 5.351250 6.890660 2.187645 4.297787 1.108499 4.977787 2.164541 5.027269 3.525840 2.985819 5.763683 4.727300 5.699269 4.023891 3.090071 2.493612 4.920914 4.751913 1.773025 0.000000 7.405830 6.665450 3.468454 6.520938 5.321067 4.109838 2.169206 5.300131 1.108065 5.267622 2.206267 4.928883 4.625880 3.061551 5.224968 4.498624 5.035147 3.573943 4.731456 2.466568 2.478341 5.917367 6.045028 0.000000 6.187024 6.243044 2.866316 5.525280 5.027643 2.877556 2.186831 3.947168 1.109658 4.025698 2.180131 3.535902 4.294371 2.669318 4.190723 3.890393 5.116612 2.051452 3.576070 3.086241 2.493824 4.369304 4.860399 1.765530 0.000000 2.561880 5.303887 4.008737 3.105796 5.203888 3.542828 5.212743 2.187273 5.253096 1.104444 4.644996 2.179568 4.624023 4.845754 2.895940 4.179389 5.187540 3.917597 4.355452 5.789224 5.982033 2.585969 2.424113 6.346151 5.114705 0.000000 3.645975 4.978264 2.628778 3.447420 4.508337 2.771153 3.693552 2.155643 3.792906 1.104778 3.122873 2.198268 3.381730 3.746518 2.726259 3.450398 3.757213 3.182300 3.785035 4.122872 4.617741 3.086080 2.522557 4.857999 3.950273 1.782568 0.000000 4.813901 4.594452 2.469323 4.004363 3.614713 3.159098 2.602435 3.493034 2.146093 2.776739 1.103095 2.813999 3.622517 2.197538 2.885436 2.622285 3.797625 3.107439 4.224845 2.893790 3.666356 4.361479 4.119290 3.053664 2.668488 3.692006 2.064460 0.000000 6.181530 4.817010 3.620701 5.092573 3.597783 4.563341 3.015504 5.187803 2.195265 4.529848 1.106609 4.323679 4.634855 2.188614 4.027960 3.088387 4.474358 4.348825 5.514848 2.876229 3.984222 6.028849 5.798846 2.447233 3.075827 5.410531 3.780720 1.763609 0.000000 3.766439 4.843889 3.392063 3.364574 4.050253 2.810258 3.783546 2.733851 3.075813 2.196182 2.812249 1.100831 4.765140 2.571855 2.146079 2.709515 5.595408 2.205444 3.780111 4.646148 4.400416 2.941878 3.793798 4.029775 2.514387 3.083207 2.641356 2.564623 3.891223 0.000000 2.474944 4.881836 4.630037 2.718415 4.576283 3.782215 5.367901 2.936348 4.838315 2.179988 4.394760 1.106681 5.771507 3.942391 2.142315 3.408575 6.608160 3.448355 4.607498 6.206341 5.970712 2.728143 3.840137 5.812095 4.270670 2.421334 3.086661 3.914614 5.393139 1.784463 0.000000 7.942799 8.974530 2.160797 7.791660 8.094391 2.931740 2.703620 3.931758 4.223992 4.842210 4.959759 5.832275 1.120603 6.347108 6.786498 7.014475 2.188977 3.749864 2.710799 2.769435 2.672487 4.730080 3.710997 4.828979 4.618223 5.600181 4.430040 4.482949 5.298366 5.474102 6.562071 0.000000 6.632163 8.179518 2.102376 6.700247 7.532513 2.519978 3.401742 2.773314 4.637194 3.621439 4.931471 4.922985 1.105746 6.151862 5.899434 6.438420 2.161010 3.595960 2.570150 3.639056 3.774360 3.665140 2.208474 5.519926 4.913714 4.146335 3.284664 4.123900 5.399854 4.889257 5.569208 1.781502 0.000000 5.777166 3.812422 5.156491 4.498457 2.401663 5.531738 4.591474 5.956235 3.161726 5.095129 2.206814 4.140269 6.470940 1.103676 3.483790 2.124006 6.627413 4.907523 6.523024 4.865004 5.346229 6.477135 6.837092 3.253809 3.340038 5.896081 4.759090 3.050395 2.370658 3.636588 4.950844 7.125962 7.079252 0.000000 5.051759 4.390678 4.381157 4.080845 3.173099 4.315563 4.027518 4.718215 2.626503 4.081861 2.195222 2.923342 5.838865 1.109116 2.841526 2.160192 6.391767 3.509762 5.250841 4.681576 4.635132 5.036212 5.729278 3.078476 2.228958 4.961332 4.084817 2.795036 3.042093 2.154148 3.588333 6.444618 6.303367 1.772590 0.000000 6.581434 7.061071 2.774581 6.250464 6.456220 3.979608 3.548878 4.171959 4.488910 4.072326 4.182234 5.215888 2.184679 5.536725 5.561383 5.707133 1.104207 4.761631 4.554741 3.161199 4.392400 5.274424 3.879357 5.225202 5.212990 4.556117 3.120760 3.362160 4.161213 5.288496 6.152751 3.108492 2.520646 6.247855 6.116188 0.000000 7.940766 8.002721 2.867504 7.449398 7.143095 4.305930 2.940166 5.063377 4.118301 5.231385 4.264476 6.134689 2.210614 5.805269 6.542064 6.396364 1.104665 4.940203 4.685536 2.140325 3.543298 6.113111 4.927187 4.542563 4.998823 5.946191 4.345915 3.838677 4.065016 5.892886 7.118954 2.561942 3.100593 6.349701 6.321407 1.786491 0.000000 8.127603 8.844384 3.478247 7.929674 8.185781 4.609682 4.145528 5.021906 5.462045 5.386597 5.568796 6.626524 2.185896 7.028060 7.192483 7.374087 1.105946 5.521495 4.777497 3.657870 4.618512 6.032982 4.503210 6.066481 6.158685 5.859182 4.613723 4.878071 5.542586 6.588047 7.479976 2.519991 2.478159 7.723882 7.485163 1.795280 1.781358 0.000000 2.839979 1.051050 6.649218 1.545814 2.014666 6.691092 7.041467 6.044688 6.156883 4.538999 4.781305 3.773067 7.673762 3.893773 2.297103 2.381520 7.700041 6.461562 7.778818 7.365359 8.019242 6.421846 6.661361 6.841489 6.175612 4.487634 4.457762 4.495861 5.096581 4.415258 4.136074 8.689205 7.732010 4.255976 4.431977 6.835438 7.937886 8.604152 0.000000 0.992174 3.942344 6.983789 1.938668 4.675689 6.569512 7.860693 5.368489 7.343963 4.043337 6.287380 3.689516 7.805413 5.683672 3.108498 4.320018 8.114222 6.549926 7.472203 8.385508 8.725162 5.414612 5.770273 8.282131 7.125628 3.371246 4.481128 5.635486 6.908096 4.729164 3.423731 8.826212 7.458655 6.429422 5.861043 7.270114 8.703985 8.841886 2.895244 0.000000 C12H23N3O2 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 0 0 218.14729999999992 AuxInfo=1/0/N:17,13,10,11,8,9,12,14,6,7,15,16,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.2,14.2/rA:40OONN2N2CCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s3;s11;s4s12;s5s14s15;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6605053 0.2814538 0.2348311 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= 55041 LenC2= 10147 LenP2D= 32995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.36D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -784.289852037870 -784.322054520186 -0.032202482316 -784.322514294204 -0.000459774018 -782.905518557032 1.416995737172 -784.593112303932 -1.687593746900 -784.607656058945 -0.014543755013 -784.625158513424 -0.017502454480 -784.626668039785 -0.001509526361 -784.627901309430 -0.001233269645 -784.628004208626 -0.000102899196 -784.628008156798 -0.000003948173 -784.628011151530 -0.000002994732 -784.628071309296 -0.000060157766 -784.628071478033 -0.000000168737 -784.628071644538 -0.000000166504 -784.628071749249 -0.000000104711 -784.628071793346 -0.000000044097 -784.628071798779 -0.000000005433 -784.628071799108 -0.000000000329 -784.628071799185 -0.000000000077 -784.628071799169 0.000000000016 -784.628071799 21 7.807603885433e+02 -4.458642075363e+03 1.578474722748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755412. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.34D+02 1.18D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.80D+02 3.44D+00. 120 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 4.26D-01 9.17D-02. 120 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 2.40D-04 1.16D-03. 56 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 2.72D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.28D-12 7.90D-08. 1 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 5.41D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 542 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.793 -1.675 174.567 -13.685 -0.924 127.959 297.819 6.226 344.238 -48.818 -12.248 229.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3134.400S Wed Mar 7 10:54:43 2018 -18.82301 -18.77835 -14.07103 -14.04674 -13.98689 -9.96964 -9.94336 -9.92066 -9.92039 -9.91935 -9.91236 -9.90056 -9.89796 -9.89560 -9.89536 -9.88651 -9.88435 -1.00333 -0.97652 -0.83564 -0.82577 -0.77327 -0.72447 -0.71504 -0.68205 -0.66283 -0.64630 -0.59600 -0.59000 -0.56670 -0.54199 -0.52799 -0.50538 -0.49026 -0.48157 -0.45446 -0.43357 -0.42516 -0.41367 -0.40763 -0.39790 -0.39536 -0.39382 -0.38346 -0.37739 -0.35804 -0.35498 -0.34643 -0.34339 -0.33403 -0.32953 -0.32066 -0.31843 -0.31672 -0.30306 -0.29706 -0.29646 -0.29117 -0.28870 -0.28272 -0.27261 -0.26931 -0.24890 -0.20421 -0.20108 -0.16139 -0.09282 -0.00414 0.00961 0.04780 0.06302 0.06953 0.07915 0.08032 0.09239 0.09437 0.10204 0.10599 0.11894 0.11999 0.12756 0.13166 0.13716 0.14427 0.15057 0.15313 0.15703 0.15849 0.17160 0.17498 0.18162 0.18434 0.19032 0.19184 0.19488 0.20489 0.20872 0.21180 0.21851 0.22067 0.22594 0.23757 0.24590 0.24887 0.25857 0.26838 0.27535 0.27955 0.29125 0.29672 0.30370 0.31220 0.32427 0.32994 0.34381 0.34975 0.35223 0.35523 0.36347 0.37380 0.37625 0.38464 0.39713 0.41146 0.42566 0.43003 0.43940 0.44078 0.45292 0.45514 0.46372 0.47009 0.48176 0.49100 0.49583 0.51015 0.51884 0.52679 0.53896 0.54830 0.55224 0.55581 0.58112 0.58579 0.60868 0.62633 0.63587 0.64284 0.67685 0.69199 0.70017 0.73055 0.75080 0.79331 0.81885 0.83146 0.85721 0.86884 0.88647 0.89488 0.92048 0.92200 0.93466 0.95609 0.97285 0.99087 0.99541 1.00912 1.02470 1.03638 1.04115 1.06752 1.07306 1.08288 1.08543 1.10374 1.11054 1.12389 1.13836 1.15341 1.15922 1.17131 1.18839 1.20975 1.22590 1.24852 1.27630 1.30756 1.33364 1.35501 1.38587 1.39988 1.44326 1.46469 1.48936 1.51196 1.59144 1.61036 1.67610 22.41195 22.50551 22.54964 22.56581 22.60910 22.61626 22.64220 22.65103 22.66353 22.67672 22.68373 22.69386 31.46709 31.50151 31.54681 41.43502 41.50133 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 39 40 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.400131 -0.383825 -0.131205 -0.273954 -0.012020 -0.357372 -0.352468 -0.412010 -0.428530 -0.373176 -0.372728 -0.490088 -0.305337 -0.503951 0.324676 -0.039558 -0.682260 0.203666 0.196937 0.201132 0.190090 0.198875 0.205683 0.220025 0.180842 0.233423 0.220388 0.240480 0.224150 0.223326 0.237322 0.184787 0.205589 0.251257 0.189109 0.224646 0.211438 0.210593 0.368861 0.371320 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 O O N N N C C C C C C C C C C C C -0.028811 -0.014964 -0.131205 -0.273954 -0.012020 0.043230 0.038754 -0.007453 -0.027662 0.080635 0.091902 -0.029440 0.085039 -0.063586 0.324676 -0.039558 -0.035584 0.00000 1.53633004e+00 1.37452798e+00 -6.97215485e-01 1.87792815e+02 -1.67521607e+00 1.74566708e+02 -1.36852063e+01 -9.24400099e-01 1.27958603e+02 -15.6872 0.0001 0.0006 0.0006 7.5287 11.3820 23.5331 34.5034 59.1270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6138 34.2141 59.0344 69.5753 110.6968 148.5839 170.7144 177.5266 188.7733 214.0136 223.2101 227.0635 255.1196 279.6901 285.5111 302.2785 313.8718 330.1306 353.7634 369.2404 379.4489 400.2457 428.2813 439.8811 506.3675 510.0053 534.7658 556.5311 644.0088 676.5634 688.8771 727.1684 767.8815 788.3555 803.7106 825.3017 835.1977 866.2998 882.7019 889.5010 907.5489 913.7361 954.3543 980.2848 985.1407 1025.0279 1036.9156 1053.6082 1059.2216 1064.8195 1082.8680 1090.2758 1101.9293 1118.8166 1132.5274 1145.6004 1177.8652 1203.0392 1219.3614 1238.0635 1249.6090 1257.0330 1258.7043 1276.8004 1280.3374 1287.0837 1291.5651 1301.9917 1330.1501 1333.3371 1343.5730 1349.5603 1354.0789 1362.9050 1367.7526 1375.9688 1383.8200 1423.0071 1455.6877 1457.4845 1462.4347 1463.5262 1468.0835 1471.6787 1477.2522 1477.7584 1488.6782 1489.5299 1497.5142 1539.5041 1603.3302 2534.5976 2843.9267 2850.5362 2869.7926 2967.8884 2969.3080 2978.0320 2984.1122 3001.2724 3003.1767 3008.8441 3016.8189 3021.6893 3026.1961 3036.6955 3049.0925 3056.5442 3067.2996 3076.4076 3077.4823 3089.2488 3095.0527 3561.5002 2.7966 4.1226 2.6543 4.0738 3.9547 2.7645 2.2679 2.7583 2.9644 3.5826 1.7621 3.9911 3.5067 2.3975 2.6005 2.1725 2.7703 2.7342 2.7776 2.3014 1.3679 2.6723 3.4277 2.6262 3.5023 3.9348 3.4557 3.7677 4.1957 2.1126 2.7483 1.3359 1.9298 1.1663 2.3436 1.8986 2.0919 1.1276 2.8993 3.4326 2.1433 1.8694 2.1255 4.2336 2.4771 2.3513 2.8865 2.5242 2.0200 2.4088 2.3871 2.1388 2.2255 1.8286 1.7038 1.6364 1.9091 1.6459 1.3350 1.3371 1.6108 1.4310 1.3551 1.1406 1.2583 1.2694 1.2285 1.2398 1.3949 1.4671 1.3848 1.4505 1.8701 1.3333 1.3158 1.3616 1.2318 4.8170 1.0945 1.0832 1.0858 1.0627 1.0939 1.0644 1.0711 1.0844 1.0702 1.0752 1.0883 3.6587 1.2840 1.0688 1.0722 1.0717 1.0721 1.0635 1.0607 1.0667 1.0356 1.0677 1.0659 1.0736 1.0891 1.0831 1.0865 1.0893 1.0881 1.0947 1.0993 1.0979 1.0982 1.1005 1.0980 1.0674 0.0008 0.0028 0.0055 0.0116 0.0286 0.0360 0.0389 0.0512 0.0622 0.0967 0.0517 0.1212 0.1345 0.1105 0.1249 0.1170 0.1608 0.1756 0.2048 0.1849 0.1160 0.2522 0.3704 0.2994 0.5291 0.6030 0.5823 0.6875 1.0253 0.5698 0.7684 0.4162 0.6704 0.4271 0.8919 0.7619 0.8598 0.4986 1.3310 1.6002 1.0401 0.9196 1.1406 2.3970 1.4164 1.4556 1.8285 1.6510 1.3353 1.6091 1.6492 1.4979 1.5922 1.3486 1.2875 1.2654 1.5605 1.4035 1.1695 1.2075 1.4819 1.3322 1.2650 1.0955 1.2153 1.2390 1.2074 1.2383 1.4541 1.5367 1.4729 1.5565 2.0202 1.4592 1.4503 1.5188 1.3898 5.7470 1.3665 1.3558 1.3682 1.3411 1.3891 1.3583 1.3771 1.3953 1.3974 1.4055 1.4379 5.1091 1.9447 4.0454 5.1093 5.1307 5.2021 5.5193 5.5103 5.5737 5.4336 5.6665 5.6638 5.7267 5.8398 5.8264 5.8626 5.9185 5.9603 6.0257 6.0935 6.1224 6.1282 6.1879 6.1968 7.9772 0.0099 1.3187 0.2061 2.2487 0.5592 0.1228 0.5242 0.5225 0.2828 3.1080 1.5224 4.8906 4.3639 1.4339 1.3921 2.5240 1.2465 4.7184 6.7864 1.7444 79.7780 39.6612 1.9937 7.9483 3.4189 11.3660 9.0890 3.7879 4.6109 14.4310 4.4679 15.7211 12.6061 12.2159 14.3816 7.0502 8.3245 116.9406 12.8101 69.4582 8.1204 5.1895 5.3820 85.3459 11.8386 17.5417 9.3934 6.2461 11.3099 19.6563 4.9534 9.4477 18.1535 15.6189 17.1235 34.9491 23.7646 24.6421 2.6030 4.3066 56.3225 8.0728 20.2808 3.1073 9.4464 9.1862 19.0751 0.4099 0.2054 9.2687 8.5353 3.4961 14.0864 2.3056 5.8388 1.8994 21.9800 31.4340 8.2266 6.4312 0.2743 3.8370 6.7541 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