Gaussian 09 GINC-KIMIK2030 CBGUSER 000292323 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1658999999999 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,4,2,1,3/CRV:12.3,13.3,15.2,17.2/rA:43NN2N2NCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s2s13;s14;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32345.inp" -scrdir="/scratch/" chk=000292323.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 000292323 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 14 14 14 14 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 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 1 1 1 2 2 3 4 4 4 5 5 5 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 16 16 16 3 15 41 15 17 17 17 42 43 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 40 1.374 1.4062 1.008 1.359 1.4181 1.3796 1.4021 1.0141 1.0153 1.5346 1.5348 1.1073 1.1076 1.5347 1.1071 1.107 1.5339 1.1071 1.107 1.5347 1.1073 1.1071 1.534 1.1081 1.1085 1.5345 1.107 1.1071 1.5346 1.1062 1.1095 1.5352 1.107 1.1069 1.4858 1.1125 1.1175 1.5271 1.1076 1.1076 1.096 1.0956 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 3 3 15 15 1 17 17 42 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 1 1 2 14 14 14 38 38 39 2 2 3 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 15 41 41 17 17 42 43 43 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 2 13 13 38 39 40 39 40 40 3 4 4 110.3402 119.6217 129.9592 104.6097 104.05 114.597 114.1288 112.7204 111.4481 109.8817 109.879 109.9143 109.8888 105.6681 111.381 109.9057 109.9147 109.8236 109.8419 105.8241 111.2509 109.792 109.7497 109.9991 110.0435 105.8648 111.4541 109.8775 109.8942 109.8575 109.8632 105.7362 111.4456 110.0256 110.0286 109.8914 110.0859 105.1802 111.4181 109.8764 109.8675 109.8641 109.8567 105.8053 112.167 110.1399 109.6674 110.527 108.6624 105.444 111.5018 109.9589 109.9669 109.7801 109.7842 105.6853 113.5904 110.1556 109.7167 109.3981 108.5178 105.1038 111.7104 109.8603 109.8552 109.7049 109.7008 105.8403 108.8072 124.8368 126.3318 111.6032 111.1968 111.6089 107.4227 107.3517 107.4284 112.1792 122.742 124.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 15 41 3 3 41 41 17 17 15 15 1 1 42 42 43 43 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 12 12 12 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 15 15 15 15 15 15 17 17 17 17 17 17 17 17 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 2 13 2 13 1 13 3 4 2 4 2 3 2 3 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 1 2 1 2 1 2 38 39 40 38 39 40 38 39 40 -0.0659 -177.1486 0.7961 179.1023 177.487 -4.2068 -1.1351 -179.4094 1.1508 -173.9452 -0.6705 174.301 -155.7702 29.7673 -23.665 161.8724 179.9151 57.9703 -58.1108 -57.9966 -179.9413 63.9776 57.8611 -64.0837 179.8352 179.8447 57.8429 -58.1264 57.7752 -64.2265 179.8041 -58.107 179.8913 63.922 179.9611 -58.0216 57.9249 -58.0466 63.9707 179.9172 57.9449 179.9622 -64.0913 179.4534 -58.3895 57.0471 -58.6651 63.492 178.9286 57.595 179.7521 -64.8114 179.9867 -58.0125 58.0015 57.9578 179.9586 -64.0274 -57.9592 64.0416 -179.9444 178.4991 -57.9477 57.6651 56.2646 179.8178 -64.5693 -59.1275 64.4257 -179.9615 -179.9989 -57.9913 57.9828 57.9932 -179.9992 -64.0251 -58.0074 64.0002 179.9742 61.2955 -175.5879 -60.3489 -62.0405 61.0761 176.3151 -177.292 -54.1754 61.0636 179.9916 -58.024 58.016 57.8809 179.8652 -64.0948 -57.8847 64.0997 -179.8603 49.261 -132.7293 -74.2698 103.7399 171.5711 -10.4193 -60.0594 -179.9918 60.0646 177.8669 57.9345 -62.0091 62.0051 -57.9274 -177.871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 9146 LenP2D= 28460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.23D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00305 0.00306 0.00308 0.00309 0.00311 0.00314 0.00315 0.00329 0.00407 0.00482 0.00928 0.01410 0.01478 0.01626 0.01706 0.03398 0.03404 0.03404 0.03407 0.03411 0.03425 0.03436 0.03467 0.03477 0.04025 0.04695 0.04766 0.04768 0.04769 0.04770 0.04772 0.04776 0.04779 0.04806 0.04912 0.05042 0.05453 0.05478 0.05563 0.08404 0.08406 0.08412 0.08429 0.08440 0.08442 0.08444 0.08445 0.08488 0.09767 0.12253 0.12258 0.12263 0.12280 0.12288 0.12288 0.12291 0.12293 0.12325 0.13098 0.14940 0.15829 0.16000 0.16011 0.16017 0.16080 0.21798 0.21900 0.21904 0.21907 0.21909 0.21909 0.21910 0.21914 0.22135 0.23283 0.23850 0.24988 0.25517 0.28950 0.28987 0.28993 0.28996 0.29003 0.29012 0.29055 0.29090 0.29647 0.31138 0.31786 0.32105 0.32572 0.32656 0.32762 0.32810 0.32858 0.32861 0.32865 0.32888 0.32896 0.32904 0.32907 0.32914 0.32917 0.32918 0.32920 0.32923 0.32927 0.33013 0.33724 0.33945 0.34136 0.34294 0.34550 0.38868 0.41490 0.45169 0.45436 0.46040 0.46198 0.47257 0.50107 0.61040 RFO step: Lambda=-2.96006785D-07. 1 2 3 0.00205742 0.00000220 0.00000000 0.00000834 0.00000815 0.00000815 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 R41 R42 R43 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 A76 A77 A78 A79 A80 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 D112 2.66836 2.60438 1.92151 2.56797 2.64618 2.59048 2.60437 1.91667 1.91648 2.92008 2.92040 2.09774 2.09785 2.92035 2.09836 2.09837 2.91959 2.09853 2.09889 2.92043 2.09820 2.09808 2.91925 2.09667 2.09541 2.92042 2.09840 2.09839 2.93481 2.09908 2.09418 2.92125 2.09834 2.09827 2.84047 2.09534 2.08621 2.91787 2.09644 2.09642 2.09114 2.08956 2.09111 1.94867 2.06820 2.26630 1.81230 1.75455 2.09748 2.07508 2.11063 1.97919 1.90851 1.90575 1.90772 1.90528 1.85315 1.97769 1.90563 1.90906 1.90601 1.90760 1.85376 1.97496 1.90830 1.90499 1.91191 1.90593 1.85381 1.97931 1.90597 1.90772 1.90583 1.90747 1.85331 1.97308 1.91226 1.90751 1.90340 1.91170 1.85197 1.97901 1.90778 1.90591 1.90709 1.90631 1.85357 1.97986 1.90978 1.90865 1.92073 1.89125 1.84887 1.97877 1.90771 1.90868 1.90531 1.90592 1.85325 1.98848 1.91147 1.91976 1.91368 1.86216 1.86378 1.97282 1.90497 1.90438 1.91207 1.91193 1.85386 1.90008 2.17684 2.20619 1.93666 1.94750 1.93705 1.88123 1.87744 1.88114 2.00918 2.12371 2.15029 -0.00254 -3.13934 0.00056 3.12952 3.13667 -0.01755 0.00167 -3.12702 -0.00359 3.14062 0.00376 -3.14049 3.13716 -0.00160 -0.00592 3.13850 3.14101 1.01253 -1.00916 -1.00837 -3.13685 1.12464 1.01236 -1.11612 -3.13781 -3.10041 1.04663 -0.97435 1.04853 -1.08761 -3.10859 -0.97150 -3.10764 1.15456 -3.11802 -0.98842 1.03219 -0.98975 1.13985 -3.12274 1.03134 -3.12224 -1.10164 -3.13260 -1.00582 1.01658 -0.99847 1.12830 -3.13248 1.02504 -3.13136 -1.10896 3.13944 -1.01142 1.00949 1.00976 -3.14110 -1.12019 -1.01062 1.12171 -3.14057 -3.09956 -0.94752 1.07042 1.05187 -3.07926 -1.06133 -0.96790 1.18415 -3.08111 -3.13039 -1.00056 1.02147 1.02008 -3.13327 -1.11124 -1.00066 1.12917 -3.13198 1.10782 -3.02509 -0.98186 -1.03820 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0.00072 0.00038 0.00030 0.00044 0.00035 0.00026 0.00040 0.00026 0.00017 0.00031 0.00164 0.00183 0.00197 0.00215 0.00149 0.00168 -0.00008 -0.00009 -0.00011 -0.00001 -0.00002 -0.00004 -0.00013 -0.00014 -0.00016 0.00024 -0.00002 -0.00004 0.00009 -0.00022 0.00012 -0.00002 -0.00013 -0.00008 -0.00008 -0.00008 -0.00002 0.00001 -0.00008 0.00002 -0.00001 -0.00007 0.00000 0.00003 -0.00008 0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00007 -0.00001 0.00002 0.00010 0.00004 -0.00006 -0.00002 0.00000 -0.00001 0.00014 -0.00012 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00030 -0.00026 -0.00020 -0.00024 0.00002 -0.00021 0.00018 -0.00017 -0.00002 0.00009 -0.00003 0.00008 0.00006 -0.00015 0.00006 0.00000 0.00012 -0.00005 0.00004 -0.00009 -0.00002 0.00011 -0.00003 0.00000 0.00004 -0.00014 0.00008 -0.00002 0.00010 -0.00005 0.00005 -0.00019 -0.00004 0.00007 -0.00003 0.00006 0.00017 -0.00013 0.00001 0.00004 -0.00004 0.00009 0.00004 0.00002 0.00006 0.00006 0.00009 -0.00029 0.00005 -0.00013 0.00004 0.00000 0.00008 -0.00005 0.00008 -0.00026 -0.00013 -0.00004 -0.00003 -0.00001 0.00052 -0.00013 0.00002 0.00002 -0.00003 -0.00001 0.00014 0.00015 -0.00038 0.00023 -0.00005 -0.00015 -0.00005 0.00012 0.00003 0.00013 0.00033 -0.00026 -0.00007 0.00082 0.00026 -0.00072 -0.00032 -0.00008 0.00033 0.00027 -0.00013 0.00027 0.00049 -0.00067 -0.00088 0.00298 0.00321 -0.00067 -0.00044 0.00078 0.00069 0.00061 0.00061 0.00052 0.00045 0.00073 0.00064 0.00056 -0.00053 -0.00042 -0.00052 -0.00037 -0.00026 -0.00035 -0.00047 -0.00036 -0.00046 -0.00033 -0.00023 -0.00015 -0.00027 -0.00018 -0.00009 -0.00018 -0.00009 -0.00001 0.00026 0.00006 0.00027 0.00015 -0.00005 0.00016 0.00018 -0.00002 0.00020 0.00078 0.00065 0.00073 0.00070 0.00057 0.00065 0.00062 0.00048 0.00056 -0.00046 -0.00027 -0.00014 -0.00025 -0.00007 0.00006 -0.00046 -0.00028 -0.00015 -0.00028 -0.00024 -0.00013 -0.00017 -0.00013 -0.00002 -0.00025 -0.00021 -0.00010 0.00082 0.00051 0.00104 0.00066 0.00034 0.00087 0.00071 0.00039 0.00092 0.00035 0.00025 0.00044 0.00033 0.00023 0.00041 0.00023 0.00012 0.00031 0.00111 0.00159 0.00149 0.00196 0.00090 0.00137 -0.00010 -0.00011 -0.00013 -0.00002 -0.00004 -0.00006 -0.00016 -0.00018 -0.00020 2.66860 2.60437 1.92148 2.56806 2.64596 2.59059 2.60436 1.91654 1.91640 2.92000 2.92033 2.09772 2.09786 2.92027 2.09839 2.09836 2.91951 2.09853 2.09892 2.92035 2.09821 2.09806 2.91928 2.09664 2.09539 2.92034 2.09840 2.09841 2.93491 2.09913 2.09412 2.92123 2.09834 2.09826 2.84061 2.09522 2.08621 2.91790 2.09643 2.09641 2.09113 2.08950 2.09109 1.94863 2.06850 2.26604 1.81209 1.75431 2.09750 2.07487 2.11080 1.97902 1.90849 1.90584 1.90769 1.90536 1.85321 1.97754 1.90569 1.90905 1.90612 1.90756 1.85380 1.97487 1.90828 1.90510 1.91188 1.90593 1.85385 1.97916 1.90605 1.90770 1.90594 1.90742 1.85335 1.97288 1.91221 1.90758 1.90337 1.91176 1.85214 1.97887 1.90779 1.90595 1.90704 1.90640 1.85361 1.97988 1.90984 1.90871 1.92083 1.89096 1.84893 1.97864 1.90775 1.90868 1.90539 1.90587 1.85332 1.98822 1.91135 1.91972 1.91366 1.86215 1.86430 1.97269 1.90500 1.90440 1.91204 1.91192 1.85400 1.90023 2.17647 2.20642 1.93661 1.94735 1.93699 1.88135 1.87746 1.88126 2.00951 2.12346 2.15022 -0.00171 -3.13908 -0.00017 3.12920 3.13659 -0.01723 0.00195 -3.12715 -0.00331 3.14111 0.00309 -3.14138 3.14014 0.00161 -0.00659 3.13806 -3.14140 1.01322 -1.00855 -1.00776 -3.13633 1.12509 1.01308 -1.11548 -3.13725 -3.10095 1.04621 -0.97486 1.04816 -1.08787 -3.10895 -0.97198 -3.10800 1.15411 -3.11834 -0.98865 1.03204 -0.99002 1.13967 -3.12283 1.03116 -3.12233 -1.10165 -3.13234 -1.00576 1.01685 -0.99833 1.12825 -3.13232 1.02523 -3.13138 -1.10877 3.14023 -1.01077 1.01021 1.01047 -3.14053 -1.11955 -1.01000 1.12219 -3.14001 -3.10002 -0.94779 1.07027 1.05162 -3.07933 -1.06127 -0.96837 1.18386 -3.08126 -3.13067 -1.00080 1.02135 1.01991 -3.13340 -1.11125 -1.00091 1.12896 -3.13208 1.10864 -3.02459 -0.98082 -1.03754 1.11241 -3.12701 -3.05170 -0.90175 1.14202 3.14099 -1.00984 1.00921 1.00981 -3.14102 -1.12197 -1.00946 1.12289 -3.14125 0.88945 -2.26652 -1.25925 1.86796 3.01114 -0.14483 -1.04033 -3.13861 1.04615 3.11445 1.01617 -1.08226 1.08723 -1.01104 -3.10947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000024 0.008307 0.002058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.667800e-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 R41 R42 R43 1 1 1 2 2 3 4 4 4 5 5 5 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 16 16 16 3 15 41 15 17 17 17 42 43 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 40 1.412 1.3782 1.0168 1.3589 1.4003 1.3708 1.3782 1.0143 1.0142 1.5452 1.5454 1.1101 1.1101 1.5454 1.1104 1.1104 1.545 1.1105 1.1107 1.5454 1.1103 1.1103 1.5448 1.1095 1.1088 1.5454 1.1104 1.1104 1.553 1.1108 1.1082 1.5459 1.1104 1.1104 1.5031 1.1088 1.104 1.5441 1.1094 1.1094 1.1066 1.1057 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 3 3 15 15 1 17 17 42 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 1 1 2 14 14 14 38 38 39 2 2 3 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 15 41 41 17 17 42 43 43 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 2 13 13 38 39 40 39 40 40 3 4 4 111.6506 118.4992 129.8496 103.8369 100.5283 120.1766 118.8933 120.93 113.3993 109.3498 109.1912 109.3042 109.1647 106.1777 113.3131 109.1845 109.3808 109.2062 109.2976 106.2126 113.1571 109.3377 109.1478 109.5444 109.2016 106.2156 113.406 109.2043 109.3046 109.196 109.2898 106.1866 113.0489 109.5644 109.2924 109.0567 109.5325 106.1102 113.3888 109.3076 109.2003 109.268 109.2233 106.2015 113.4376 109.4221 109.3576 110.0499 108.3607 105.9327 113.3753 109.3035 109.3595 109.1664 109.2009 106.1833 113.9317 109.5194 109.9942 109.6459 106.6937 106.7867 113.034 109.1469 109.1132 109.5535 109.5455 106.2182 108.8664 124.724 126.4051 110.9626 111.5836 110.9847 107.7863 107.5692 107.7811 115.1174 121.6798 123.2026 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 D111 15 41 3 3 41 41 17 17 15 15 1 1 42 42 43 43 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 12 12 12 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 15 15 15 15 15 15 17 17 17 17 17 17 17 17 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 2 13 2 13 1 13 3 4 2 4 2 3 2 3 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 1 2 1 2 1 2 38 39 40 38 39 40 38 39 -0.1453 -179.8711 0.032 179.3081 179.7181 -1.0057 0.0959 -179.1648 -0.2055 179.9443 0.2155 -179.9369 179.7461 -0.0918 -0.3392 179.823 -180.0335 58.0139 -57.8206 -57.7755 -179.7281 64.4374 58.0037 -63.9489 -179.7834 -177.6405 59.9676 -55.826 60.0762 -62.3157 -178.1093 -55.663 -178.0548 66.1516 -178.6491 -56.6321 59.1399 -56.7087 65.3084 -178.9196 59.0916 -178.8913 -63.1193 -179.485 -57.6295 58.2455 -57.2084 64.6471 -179.4779 58.7306 -179.4139 -63.5389 179.8768 -57.9499 57.8394 57.8552 -179.9716 -64.1822 -57.904 64.2692 -179.9414 -177.5918 -54.2886 61.3304 60.2679 -176.4288 -60.8098 -55.4566 67.8466 -176.5344 -179.3584 -57.3281 58.526 58.4463 -179.5234 -63.6693 -57.3337 64.6966 -179.4493 63.4735 -173.3251 -56.2562 -59.4846 63.7168 -179.2144 -174.89 -51.6885 65.3803 179.9453 -57.8734 57.7985 57.8387 -179.98 -64.3081 -57.851 64.3303 -179.9977 50.8978 -129.9532 -72.2348 106.9142 172.4745 -8.3766 -59.6009 -179.8224 59.9476 178.4457 58.2242 -62.0058 62.3033 -57.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 212.1658999999999 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,4,2,1,3/CRV:12.3,13.3,15.2,17.2/rA:43NN2N2NCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s2s13;s14;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248628 0.000000 1.373999 2.321943 0.000000 3.532088 2.475446 2.466051 0.000000 5.676283 6.075884 6.443646 7.538094 0.000000 6.954231 7.562360 7.749897 8.978782 1.534572 0.000000 4.753141 5.389819 5.762396 7.174229 1.534800 2.536329 0.000000 8.024621 8.453451 8.647229 9.610634 2.535260 1.534733 3.900847 0.000000 3.593944 3.901458 4.596682 5.841149 2.532819 3.898760 1.533928 5.068076 0.000000 9.326540 9.908355 9.988108 11.072493 3.900751 2.536451 5.072778 1.534677 6.396090 0.000000 3.101602 3.702128 4.371674 5.920398 3.898444 5.071449 2.535137 6.396333 1.534048 7.607888 0.000000 10.461063 10.902354 10.994998 11.864079 5.070966 3.901054 6.398607 2.535707 7.603779 1.534491 8.916002 0.000000 2.563544 2.539104 3.708817 4.944936 5.079315 6.405416 3.907034 7.614551 2.546562 8.925063 1.534649 10.150244 0.000000 11.768134 12.330359 12.342626 13.321004 6.399422 5.073882 7.610209 3.902036 8.916296 2.537432 10.145310 1.535236 11.452943 0.000000 1.406157 1.359009 2.282167 3.542791 5.421164 6.823453 4.479449 7.892573 3.057404 9.268677 2.527393 10.395097 1.485784 11.753231 0.000000 12.934776 13.383614 13.411012 14.213785 7.605458 6.396312 8.915906 5.070199 10.138274 3.897696 11.441011 2.534497 12.684728 1.527145 12.909860 0.000000 2.170588 1.418128 1.379575 1.402107 6.630379 8.062342 6.061751 8.866612 4.707116 10.300456 4.609711 11.230656 3.653082 12.651906 2.197777 13.656611 0.000000 6.092901 6.089825 6.815572 7.598196 1.107313 2.176423 2.177041 2.766495 2.762450 4.194493 4.193940 5.190025 5.194167 6.582113 5.603887 7.685727 6.780768 0.000000 5.326799 5.765809 5.896873 6.909199 1.107580 2.176588 2.176913 2.765481 2.764802 4.194247 4.189624 5.189104 5.204556 6.581648 5.234658 7.684797 6.111096 1.765024 0.000000 6.861052 7.786826 7.664455 9.128023 2.176533 1.107051 2.767884 2.175623 4.194942 2.767397 5.190864 4.194734 6.592972 5.193344 6.939831 6.578754 8.160777 3.093688 2.540889 0.000000 7.472566 8.030286 8.392772 9.660497 2.176618 1.107011 2.769124 2.175827 4.194180 2.766855 5.195501 4.194633 6.585705 5.192899 7.223281 6.578619 8.674274 2.540192 3.093943 1.766180 0.000000 5.483017 6.029419 6.601438 8.011666 2.175350 2.765202 1.107149 4.193616 2.177237 5.190386 2.773816 6.580814 4.196015 7.688923 5.067735 9.046778 6.855021 2.540800 3.093217 3.088089 2.535780 0.000000 4.613385 5.698207 5.644100 7.357090 2.174684 2.766734 1.106985 4.193430 2.177681 5.191661 2.765935 6.580967 4.206671 7.690008 4.652882 9.047047 6.189256 3.092681 2.537804 2.536153 3.092990 1.766712 0.000000 7.780356 8.233107 8.247067 9.125592 2.766647 2.176463 4.194437 1.107251 5.187373 2.176157 6.576925 2.766439 7.697938 4.195424 7.764986 5.190074 8.484910 3.089986 2.534156 2.538864 3.093103 4.734436 4.391370 0.000000 8.323793 8.462694 8.926933 9.656828 2.766093 2.176593 4.195059 1.107138 5.186204 2.176146 6.580282 2.766494 7.691197 4.195495 8.018514 5.190237 8.978711 2.534823 3.087274 3.093024 2.540112 4.394400 4.734756 1.765417 0.000000 4.225212 3.927715 5.110402 5.925106 2.769144 4.195861 2.178266 5.191650 1.108069 6.582245 2.176653 7.687397 2.767903 9.051249 3.373927 10.202152 4.922496 2.535791 3.094944 4.738752 4.394311 2.540232 3.096355 5.372477 5.070610 0.000000 3.023015 3.397498 3.799643 5.001290 2.758704 4.190658 2.178658 5.180992 1.108540 6.575165 2.179495 7.676902 2.793608 9.043288 2.718499 10.191738 3.943363 3.074159 2.526693 4.396973 4.733527 3.096487 2.549916 5.060805 5.354929 1.760674 0.000000 9.719156 10.269755 10.494719 11.631953 4.195145 2.767916 5.193188 2.176224 6.580283 1.107015 7.691122 2.175903 9.055217 2.768632 9.566746 4.190692 10.786008 4.394147 4.735746 3.091318 2.536200 5.071980 5.372874 3.093197 2.539782 6.710320 6.933743 0.000000 9.257695 10.081170 9.922512 11.194509 4.195359 2.767705 5.192565 2.176138 6.581060 1.107054 7.688126 2.175836 9.060805 2.768645 9.355046 4.190569 10.378247 4.736102 4.394939 2.536526 3.089993 5.369274 5.072675 2.539549 3.093101 6.941155 6.708960 1.765967 0.000000 2.877208 4.132839 4.208924 6.135089 4.194549 5.194380 2.769934 6.582096 2.178411 7.691571 1.106174 9.051221 2.183869 10.209222 2.817881 11.547074 4.770434 4.736578 4.389483 5.075230 5.379734 3.101514 2.539096 6.706698 6.939760 3.095382 2.549288 7.818030 7.611735 0.000000 4.129428 4.585320 5.427763 6.913969 4.192100 5.188186 2.761651 6.579702 2.174835 7.686457 1.109484 9.048755 2.162355 10.204734 3.462640 11.544595 5.612908 4.396681 4.731415 5.364540 5.072942 2.537181 3.081254 6.934842 6.711792 2.541859 3.096216 7.609131 7.806541 1.763014 0.000000 10.275995 10.733425 10.684248 11.475705 5.191615 4.196322 6.582770 2.768125 7.684851 2.177092 9.047465 1.106982 10.213962 2.175455 10.299617 2.766044 10.932867 5.370404 5.070782 4.395294 4.736742 6.938946 6.709949 2.536628 3.090327 7.811618 7.597400 3.093624 2.540404 9.143309 9.311155 0.000000 10.693254 10.910538 11.217187 11.902354 5.191446 4.196532 6.583322 2.768161 7.684204 2.177156 9.050065 1.106932 10.209033 2.175471 10.492102 2.766118 11.320275 5.071621 5.368565 4.737014 4.395994 6.711844 6.939579 3.090254 2.536798 7.607405 7.796424 2.540753 3.093618 9.315684 9.146505 1.764445 0.000000 2.973936 3.150143 4.143147 5.486447 6.012668 7.247262 4.712877 8.537070 3.507356 9.782724 2.183886 11.067009 1.112497 12.319538 2.131473 13.597538 4.183831 6.171513 6.199933 7.362601 7.339777 4.853661 4.888184 8.669066 8.649316 3.770758 3.827431 9.851372 9.868594 2.536603 2.465178 11.170153 11.155001 0.000000 3.444519 2.653301 4.390655 5.114529 5.219951 6.601018 4.211432 7.713938 2.801527 9.070399 2.181966 10.228489 1.117460 11.569555 2.123886 12.750575 3.996539 5.095005 5.419023 6.962733 6.714260 4.387483 4.757736 7.849637 7.629534 2.559901 3.155977 9.152947 9.337115 3.105249 2.505851 10.332165 10.166185 1.770375 0.000000 12.082681 12.623514 12.757085 13.790468 6.583881 5.194361 7.691906 4.196834 9.050232 2.769237 10.208793 2.176914 11.555561 1.107558 11.990638 2.167823 13.051218 6.711857 6.940200 5.373953 5.074559 7.610338 7.814483 4.737277 4.395728 9.145616 9.308190 2.538359 3.092660 10.305811 10.147483 3.093008 2.539439 12.375032 11.635218 0.000000 11.714309 12.470387 12.290229 13.423249 6.583904 5.194093 7.691329 4.196705 9.050670 2.769105 10.206377 2.176869 11.559810 1.107584 11.822190 2.167789 12.715992 6.940626 6.712021 5.074726 5.372813 7.811580 7.610871 4.395531 4.737206 9.316324 9.141755 3.092399 2.538201 10.149916 10.296271 2.539309 3.092978 12.388605 11.780631 1.767232 0.000000 12.832486 13.296136 13.205501 13.941975 7.731764 6.621563 9.092158 5.234207 10.245234 4.228089 11.588082 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0.11476 0.21259 1.17429 0.81427 0.72490 0.59898 0.86372 0.89103 0.90526 0.06126 0.14498 0.18126 1.17444 0.81408 0.77616 0.30552 0.83312 0.91329 0.78620 0.15213 -0.05839 0.03536 1.17423 0.81433 0.72649 0.67256 0.90034 0.90112 0.91720 0.18695 0.19151 0.22537 1.17441 0.81431 0.78236 0.27702 0.84676 0.84690 0.83729 0.19997 0.04981 0.19304 0.51511 0.28490 0.51479 0.28240 0.51555 0.28661 0.51556 0.28690 0.51527 0.28921 0.51547 0.29147 0.51519 0.28596 0.51531 0.28678 0.51371 0.28390 0.51385 0.26564 0.51531 0.29047 0.51528 0.29028 0.51713 0.29804 0.51351 0.27016 0.51500 0.29261 0.51505 0.29296 0.50843 0.26375 0.50334 0.25599 0.51514 0.28862 0.51511 0.28847 0.51515 0.27149 0.51583 0.26646 0.51518 0.27166 0.49443 0.18272 0.49922 0.19530 0.49699 0.19352 0.0512 1.9829 0.6879 2.0995 -103.9835 -102.0418 -106.9550 0.4450 -0.8192 2.9241 0.3433 2.2850 -2.6283 0.4450 -0.8192 2.9241 -178.1098 -7.4434 6.2978 -76.0634 -40.3580 -10.3903 -19.6641 8.2038 -8.5196 -25.0718 -14281.3967 -1216.6593 -373.1755 480.7267 37.7528 29.3080 1.2471 -112.1396 31.0873 -2307.8601 -2527.7863 -277.9005 119.6956 18.0328 -58.3051 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 0 0 0 212.1658999999999 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,4,2,1,3/CRV:12.3,13.3,15.2,17.2/rA:43NN2N2NCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s2s13;s14;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.226483 0.000000 1.412037 2.338716 0.000000 3.484261 2.426357 2.418183 0.000000 5.815221 6.160906 6.607607 7.686408 0.000000 7.057019 7.632844 7.857907 9.083863 1.545238 0.000000 4.820572 5.426762 5.848991 7.229628 1.545411 2.583177 0.000000 8.187087 8.567892 8.822619 9.796015 2.581874 1.545380 3.965805 0.000000 3.692324 3.955151 4.730544 5.923806 2.579367 3.963446 1.544978 5.160896 0.000000 9.461364 10.014140 10.117146 11.217500 3.965708 2.583407 5.166469 1.545425 6.508949 0.000000 3.128160 3.721077 4.437284 5.919808 3.960169 5.160226 2.577252 6.506025 1.544803 7.743209 0.000000 10.648766 11.049349 11.184510 12.079778 5.164928 3.966736 6.512958 2.583183 7.743510 1.545418 9.073449 0.000000 2.553183 2.555486 3.752759 4.913499 5.168904 6.515228 3.969605 7.749895 2.589756 9.081135 1.553033 10.331856 0.000000 11.936172 12.473374 12.496638 13.503804 6.512408 5.166718 7.749646 3.966857 9.075532 2.583346 10.326081 1.545858 11.654236 0.000000 1.378180 1.358911 2.308505 3.494210 5.538496 6.927952 4.546307 8.040527 3.141654 9.410489 2.562250 10.576851 1.503112 11.933309 0.000000 13.147422 13.559667 13.615746 14.452976 7.741911 6.508454 9.074966 5.160302 10.320104 3.962081 11.642063 2.577152 12.907856 1.544069 13.122993 0.000000 2.140179 1.400298 1.370821 1.378175 6.733785 8.124839 6.092209 8.993344 4.772751 10.393578 4.614860 11.381640 3.645329 12.777583 2.172017 13.829336 0.000000 6.292509 6.265533 7.069809 7.869250 1.110075 2.180991 2.180552 2.810638 2.825029 4.260668 4.257250 5.288888 5.313797 6.702878 5.786834 7.830468 6.989106 0.000000 5.475212 5.795027 6.060698 7.025311 1.110136 2.178981 2.178789 2.809949 2.788264 4.245212 4.237418 5.275887 5.258985 6.678861 5.320806 7.809311 6.184616 1.775210 0.000000 6.898401 7.779230 7.679432 9.121439 2.179094 1.110406 2.811682 2.179500 4.239225 2.802125 5.270949 4.247015 6.672005 5.271098 6.982377 6.676908 8.127315 3.095585 2.531637 0.000000 7.566034 8.140223 8.501907 9.791460 2.181641 1.110408 2.813265 2.180687 4.266003 2.822192 5.287974 4.262156 6.717636 5.298817 7.346943 6.700286 8.759538 2.540233 3.095987 1.776098 0.000000 5.528395 6.096218 6.678967 8.082240 2.181299 2.829565 1.110496 4.266349 2.183594 5.309807 2.803821 6.713186 4.268819 7.858841 5.142201 9.231279 6.898431 2.524758 3.095354 3.162598 2.604527 0.000000 4.620219 5.665903 5.644838 7.315863 2.178975 2.794271 1.110683 4.241468 2.179294 5.260746 2.810452 6.672657 4.246007 7.800993 4.661715 9.180643 6.133727 3.095016 2.546095 2.564312 3.108480 1.776425 0.000000 7.941515 8.294858 8.412924 9.273680 2.799576 2.179412 4.245453 1.110321 5.256692 2.179344 6.669021 2.810560 7.798450 4.250079 7.880788 5.273488 8.578249 3.116114 2.569592 2.541671 3.095551 4.791686 4.439679 0.000000 8.547707 8.660998 9.191435 9.960921 2.820752 2.180664 4.260471 1.110254 5.299226 2.180511 6.699823 2.812394 7.858826 4.258538 8.228526 5.281222 9.205023 2.593444 3.149742 3.095575 2.529595 4.452933 4.782965 1.775604 0.000000 4.366028 4.063530 5.312794 6.107159 2.809473 4.265157 2.183118 5.289343 1.109510 6.708624 2.176388 7.839985 2.832394 9.230016 3.515180 10.401367 5.075921 2.599937 3.100072 4.786961 4.482919 2.546807 3.097230 5.433455 5.192836 0.000000 3.145894 3.400719 3.946830 5.067666 2.809754 4.239131 2.179105 5.269946 1.108844 6.667810 2.182056 7.805464 2.801984 9.179087 2.776359 10.356376 3.991494 3.161335 2.560487 4.409998 4.787495 3.097134 2.529866 5.129613 5.480664 1.772939 0.000000 9.853953 10.417160 10.632094 11.807808 4.261988 2.813404 5.292222 2.180870 6.707175 1.110426 7.837715 2.180350 9.237869 2.816388 9.732768 4.254472 10.906358 4.467122 4.787923 3.121186 2.596242 5.200677 5.437189 3.095682 2.537371 6.861582 7.038237 0.000000 9.330270 10.111723 9.963881 11.230918 4.245617 2.810847 5.277964 2.179474 6.671047 1.110420 7.809031 2.179765 9.183924 2.806979 9.437756 4.247420 10.379719 4.787095 4.425151 2.571618 3.149458 5.491759 5.135867 2.533807 3.095495 7.042778 6.765651 1.775994 0.000000 2.882349 4.127692 4.239462 6.099187 4.233906 5.243037 2.779482 6.659672 2.182076 7.781207 1.110788 9.169214 2.197411 10.340004 2.826720 11.704345 4.743484 4.777108 4.442521 5.117755 5.410686 3.077998 2.553541 6.788656 7.025539 3.093905 2.566056 7.901215 7.689172 0.000000 4.136946 4.609151 5.480980 6.909211 4.262979 5.315236 2.832554 6.713028 2.179310 7.867225 1.108191 9.240251 2.173536 10.436091 3.490232 11.787704 5.614921 4.441239 4.784820 5.505334 5.209442 2.605112 3.179720 7.046647 6.832952 2.509234 3.094828 7.805322 7.990951 1.771371 0.000000 10.457872 10.833740 10.860914 11.655253 5.272784 4.251658 6.683476 2.808173 7.803127 2.180787 9.187136 1.110396 10.363704 2.179396 10.451481 2.802791 11.052017 5.451288 5.147494 4.443810 4.792973 7.055358 6.798517 2.578096 3.128831 7.932128 7.706894 3.096351 2.539294 9.260613 9.481477 0.000000 10.937434 11.131589 11.487479 12.224829 5.295947 4.260060 6.703048 2.818399 7.844216 2.181484 9.220498 1.110357 10.421789 2.179815 10.729494 2.803416 11.559941 5.184510 5.473558 4.786973 4.453718 6.838324 7.035473 3.142800 2.591273 7.783202 7.958180 2.533792 3.096409 9.445059 9.333769 1.775708 0.000000 2.955057 3.185361 4.182611 5.446557 6.085101 7.343452 4.761652 8.656486 3.533372 9.925852 2.189088 11.233857 1.108807 12.508359 2.146970 13.807452 4.183580 6.259649 6.251580 7.440693 7.449019 4.900597 4.930059 8.763675 8.789990 3.801544 3.839269 10.014141 9.988557 2.554450 2.449541 11.312396 11.344507 0.000000 3.400550 2.631678 4.397195 5.051218 5.294457 6.717894 4.273099 7.845586 2.815739 9.240027 2.191608 10.415036 1.103976 11.789470 2.105100 12.984165 3.953994 5.207078 5.422595 7.045094 6.883746 4.497161 4.793208 7.917866 7.798922 2.607657 3.097580 9.373804 9.470251 3.110018 2.543600 10.464002 10.388087 1.776310 0.000000 12.250489 12.801404 12.917816 13.999872 6.698440 5.285734 7.835159 4.255472 9.220577 2.809697 10.398658 2.178397 11.778788 1.109391 12.190766 2.182091 13.199672 6.838759 7.037518 5.446000 5.182536 7.786867 7.920993 4.785363 4.454450 9.344585 9.453206 2.586320 3.125670 10.431238 10.391254 3.093417 2.533969 12.580381 11.897377 0.000000 11.823646 12.542400 12.363352 13.504637 6.679242 5.278179 7.817574 4.247874 9.184731 2.808574 10.368217 2.177948 11.726508 1.109377 11.945983 2.181977 12.756467 7.042078 6.786214 5.146465 5.475964 7.977227 7.710643 4.434313 4.786105 9.467930 9.241818 3.138782 2.574866 10.263804 10.523199 2.532810 3.093376 12.550533 11.962688 1.774526 0.000000 13.030311 13.423773 13.388277 14.138647 7.852275 6.721537 9.234591 5.314337 10.402925 4.283447 11.767762 2.842530 12.971336 2.198009 13.060472 1.106586 13.597814 7.979958 7.762104 6.837030 7.083061 9.518112 9.307326 5.192964 5.494963 10.509864 10.320871 4.817335 4.471776 11.811614 12.013774 2.614952 3.163347 13.908715 13.062255 3.108432 2.549068 0.000000 14.053676 14.551943 14.543003 15.457226 8.672781 7.363810 9.945684 6.100613 11.246028 4.782318 12.521322 3.540913 13.830061 2.205210 14.069010 1.105747 14.809008 8.803795 8.776775 7.452686 7.482301 10.053807 9.993665 6.261863 6.272818 11.364075 11.309717 4.945290 4.934405 12.536140 12.634186 3.818839 3.820956 14.700150 13.939837 2.531856 2.529800 1.787386 0.000000 13.424163 13.671091 13.908190 14.618987 7.871706 6.729957 9.252217 5.323381 10.437804 4.286177 11.797505 2.845563 13.021942 2.198273 13.289307 1.106566 14.020454 7.803346 7.987333 7.068618 6.859385 9.360533 9.485692 5.500867 5.210281 10.401485 10.514945 4.476204 4.813346 11.960755 11.900218 3.167307 2.619035 13.938679 13.005359 2.547568 3.108468 1.785574 1.787311 0.000000 1.016821 3.219832 2.097126 4.402200 5.801323 6.888269 4.692292 8.107886 3.818438 9.274772 3.110718 10.533866 2.921605 11.739857 2.174677 13.010932 3.104224 6.417112 5.533917 6.595184 7.353464 5.347803 4.282191 7.914006 8.572362 4.670303 3.400968 9.630497 9.046969 2.513463 4.050113 10.383028 10.903712 3.154439 3.931983 12.023027 11.552336 12.924818 13.867679 13.352437 0.000000 3.951095 3.340770 2.652473 1.014259 8.251386 9.577000 7.839375 10.245896 6.630464 11.618035 6.642727 12.444892 5.726137 13.834919 4.251102 14.756183 2.081674 8.518491 7.511118 9.526764 10.344698 8.745491 7.817671 9.648735 10.483450 6.909631 5.707244 12.267391 11.559023 6.693183 7.671271 11.953654 12.652264 6.223277 5.968001 14.385971 13.774936 14.382010 15.743267 14.975467 4.747655 0.000000 4.195487 2.621257 3.316532 1.014159 7.966380 9.419206 7.582448 10.065815 6.209793 11.534792 6.272581 12.340862 5.173903 13.806111 3.898770 14.706775 2.068466 8.010649 7.333719 9.567646 10.101604 8.392593 7.804297 9.558071 10.122146 6.213242 5.411596 12.109921 11.639261 6.610451 7.195896 11.924625 12.397977 5.728990 5.094781 14.292535 13.883110 14.398492 15.738678 14.799958 5.172026 1.764834 0.000000 0.9513089 0.0905167 0.0854932 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 9073 LenP2D= 28200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.25D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -728.555285230265 -728.669007167645 -0.113721937380 -728.942835160362 -0.273827992716 -728.936915502167 0.005919658195 -728.983122534415 -0.046207032249 -728.987028955396 -0.003906420981 -728.987535373793 -0.000506418397 -728.987591625064 -0.000056251271 -728.987605718882 -0.000014093819 -728.987605476162 0.000000242720 -728.987606000674 -0.000000524512 -728.987606011013 -0.000000010339 -728.987606019560 -0.000000008547 -728.987606020929 -0.000000001370 -728.987606021009 -0.000000000079 -728.987606021054 -0.000000000045 -728.987606021 16 7.254631569327e+02 -3.931140383386e+03 1.358169734737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01256823e-02 7.80150732e-01 2.70641449e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 7 7 7 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 1 1 1 1 1 1 0.000076657 0.011097913 -0.034271490 0.000019665 -0.008870686 0.005444047 -0.011466983 -0.032862254 0.002148105 -0.005114035 0.014510314 0.006323161 0.000836580 0.004665275 0.003622295 -0.001039235 -0.005500215 -0.003907045 -0.001281284 -0.004878066 -0.003863447 0.001014332 0.005152250 0.003785687 -0.000513775 0.001792530 0.002278046 -0.000846357 -0.005326045 -0.003719553 0.000452101 0.003927588 -0.002217902 0.002152188 0.004522571 0.003515124 -0.007757331 0.012051333 -0.010545548 0.001018066 -0.000723301 -0.000294095 -0.006303772 -0.012291830 0.009262497 0.005972795 0.000371048 0.001470449 0.013059104 0.021318604 0.004575662 0.000292786 0.001247919 -0.001483681 -0.000262688 -0.000699070 0.001584831 -0.000361474 -0.001071988 0.001788631 0.000314411 0.001286611 -0.001665906 0.000277412 0.001337016 -0.001504857 -0.000397235 -0.000994432 0.001995311 -0.000307792 -0.001019970 0.001646588 0.000315019 0.001167784 -0.001676467 0.000083153 0.001823629 -0.000800062 0.000333206 0.000331368 0.001330946 0.000344327 0.001256459 -0.001667501 -0.000321896 -0.001082776 0.001775588 0.000392841 -0.000841312 0.002892916 0.000104994 -0.000945482 -0.000219794 -0.000358782 -0.001277810 0.001771659 0.000351350 0.001166078 -0.001911219 0.001282930 -0.000534790 0.000615999 -0.000318855 -0.003451268 0.008045361 -0.000677678 0.000908725 -0.001044415 -0.001071216 -0.000475661 0.000998374 -0.002123531 -0.006025147 0.002513360 0.006793642 0.001128331 0.002129635 -0.000198341 0.000236095 -0.006852896 0.001599661 0.003483024 0.006848150 0.001241548 -0.006897283 0.007381287 0.002393490 0.000986919 -0.008097830 0.034271490 0.006217878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.996860493634 -728.996882401793 -0.000021908159 -728.996882539001 -0.000000137208 -728.996882592152 -0.000000053151 -728.996882659474 -0.000000067321 -728.996882661987 -0.000000002513 -728.996882662060 -0.000000000073 -728.996882662105 -0.000000000045 -728.996882662101 0.000000000005 -728.996882662 9 7.251932710767e+02 -3.912424739587e+03 1.349011180070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.059984 -14.005816 -14.000542 -13.980585 -9.973536 -9.964757 -9.911503 -9.903308 -9.888864 -9.887748 -9.884701 -9.884566 -9.883800 -9.882773 -9.882428 -9.881987 -9.876543 -0.971790 -0.838342 -0.799386 -0.749067 -0.729036 -0.717649 -0.699707 -0.674887 -0.643716 -0.608724 -0.576602 -0.556467 -0.544365 -0.531734 -0.515552 -0.507944 -0.505119 -0.490742 -0.446293 -0.431697 -0.424512 -0.415702 -0.410798 -0.400115 -0.382074 -0.380071 -0.374202 -0.369328 -0.357061 -0.352883 -0.335346 -0.332816 -0.328218 -0.308586 -0.306624 -0.294465 -0.290957 -0.288396 -0.284272 -0.280256 -0.276625 -0.273704 -0.270638 -0.268343 -0.259826 -0.252352 -0.232245 -0.209896 -0.170538 -0.018449 0.042217 0.046674 0.071165 0.084767 0.086802 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2.838819 2.530843 2.574186 2.629751 2.557384 2.656775 2.640836 2.585980 2.652748 2.646592 2.555210 2.564754 2.606685 2.792831 2.604736 2.615762 3.078200 2.948255 2.877886 2.883148 2.744403 3.811901 3.841795 3.341829 3.461320 2.844548 57.408647 57.404758 57.415091 57.416247 57.414982 57.411203 57.405444 57.396499 57.383649 57.378872 57.377094 57.375177 57.370994 80.087824 80.068021 80.059391 80.070233 7.251932710767D+02 PT2275.900S 2018-04-10T04:28:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N N 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 H H H H H H -0.420305 -0.158294 -0.070547 -0.564793 -0.395705 -0.395138 -0.382219 -0.392227 -0.369758 -0.382047 -0.406589 -0.360050 -0.502264 -0.359948 0.268075 -0.710113 -0.021886 0.199993 0.202813 0.197838 0.197541 0.195515 0.193066 0.198841 0.197908 0.202389 0.220504 0.194220 0.194439 0.184831 0.216326 0.192389 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05998 -14.00582 -14.00054 -13.98059 -9.97354 -9.96476 -9.91150 -9.90331 -9.88886 -9.88775 -9.88470 -9.88457 -9.88380 -9.88277 -9.88243 -9.88199 -9.87654 -0.97179 -0.83834 -0.79939 -0.74907 -0.72904 -0.71765 -0.69971 -0.67489 -0.64372 -0.60872 -0.57660 -0.55647 -0.54437 -0.53173 -0.51555 -0.50794 -0.50512 -0.49074 -0.44629 -0.43170 -0.42451 -0.41570 -0.41080 -0.40011 -0.38207 -0.38007 -0.37420 -0.36933 -0.35706 -0.35288 -0.33535 -0.33282 -0.32822 -0.30859 -0.30662 -0.29446 -0.29096 -0.28840 -0.28427 -0.28026 -0.27662 -0.27370 -0.27064 -0.26834 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5PZ 6PX 6PY 6PZ 4 N 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 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 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 N 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 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15925 0.83103 0.83778 0.73372 1.11959 0.95590 1.00273 0.41352 0.18653 0.19072 1.15981 0.83030 0.88949 0.74490 0.91776 0.88827 1.10936 0.27314 0.00626 0.33856 1.16003 0.83011 0.90434 0.79797 0.95217 0.82102 1.05462 0.28181 0.05107 0.22418 1.15899 0.83148 0.81423 0.70963 1.19258 0.98824 0.99085 0.50458 0.23367 0.18865 1.17431 0.81421 0.72337 0.62028 0.86111 0.89148 0.89938 0.05637 0.16286 0.18208 1.17431 0.81421 0.72358 0.61855 0.86177 0.89135 0.89784 0.05809 0.16504 0.17977 1.17431 0.81421 0.72334 0.62054 0.86178 0.89147 0.89846 0.05116 0.16161 0.17537 1.17431 0.81421 0.72357 0.61872 0.86182 0.89141 0.89778 0.05647 0.16425 0.17910 1.17429 0.81422 0.72292 0.62336 0.85821 0.89584 0.90320 0.04121 0.15647 0.17684 1.17431 0.81422 0.72389 0.61768 0.86222 0.89146 0.89717 0.05693 0.16003 0.17493 1.17432 0.81423 0.72356 0.62921 0.84822 0.90089 0.89858 0.04661 0.18642 0.17805 1.17432 0.81423 0.72489 0.61177 0.86142 0.89103 0.89666 0.04739 0.16019 0.17130 1.17423 0.81421 0.72227 0.65599 0.88470 0.86912 0.93399 0.11597 0.11422 0.21110 1.17431 0.81428 0.72450 0.60691 0.85676 0.89252 0.89922 0.06207 0.15211 0.17389 1.17442 0.81411 0.77569 0.30112 0.82968 0.91275 0.79712 0.15696 -0.06687 0.02945 1.17427 0.81436 0.72498 0.68415 0.89161 0.89663 0.91013 0.18335 0.19590 0.22122 1.17439 0.81427 0.78474 0.24676 0.83777 0.85594 0.85297 0.17573 0.05945 0.19334 0.51378 0.29106 0.51349 0.29072 0.51384 0.29432 0.51389 0.29317 0.51371 0.29546 0.51371 0.29879 0.51367 0.29392 0.51378 0.29326 0.51320 0.28924 0.51335 0.26981 0.51369 0.29686 0.51364 0.29753 0.51497 0.30370 0.51389 0.27215 0.51349 0.29876 0.51354 0.29846 0.50963 0.26315 0.50855 0.24908 0.51418 0.29126 0.51418 0.29121 0.51092 0.27927 0.51141 0.27376 0.51094 0.27935 0.49137 0.18943 0.49084 0.18735 0.48959 0.18355 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 41 42 43 N N N N 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 H H H H H H -0.430758 -0.157845 -0.077306 -0.612896 -0.385460 -0.384499 -0.372269 -0.381643 -0.366569 -0.372829 -0.400089 -0.353210 -0.495793 -0.356561 0.275569 -0.696584 0.004627 0.195168 0.195787 0.191845 0.192940 0.190823 0.187491 0.192405 0.192960 0.197563 0.216838 0.189453 0.188824 0.181331 0.213957 0.187748 0.188009 0.227226 0.242365 0.194557 0.194613 0.209810 0.214830 0.209707 0.319198 0.321805 0.326860 0.00000 3.43504072e-01 4.88710792e-01 1.40178403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8731 1.2422 0.3563 1.5596 -114.1615 -96.3908 -107.3266 0.9270 -0.0988 3.5067 -8.2019 9.5688 -1.3669 0.9270 -0.0988 3.5067 -65.6334 -36.6663 0.2718 -94.7011 -23.7829 -10.0309 -18.4215 7.3751 -12.1222 -28.0155 -15458.2074 -1107.6429 -392.2236 282.3278 31.6825 171.4249 38.4903 -78.5136 58.7136 -2335.3058 -2612.6659 -276.9909 120.2591 32.7614 -47.7201 0 -728.9968827 2.239E-9 4.121E-5 -6.0978928,7.1141737,-1.0162808,0.6892196,-0.073444,2.6071448 C01 [X(C13H26N4)] 0.3435041 0.4887108 0.1401784 @ 0.000135016 0.000105393 0.000009137 -0.000016698 -0.000132001 -0.000057094 -0.000117454 -0.000140444 0.000127399 0.000019311 -0.000083993 -0.000007828 -0.000001715 -0.000028022 -0.000028336 0.000006627 0.000030251 0.000018861 0.000016630 0.000023958 0.000011331 -0.000006014 -0.000024823 -0.000024124 0.000016175 -0.000059018 -0.000036471 0.000003366 0.000026631 0.000015827 0.000064509 0.000002779 0.000034887 -0.000021942 -0.000029393 -0.000029912 -0.000080255 0.000124607 -0.000052973 -0.000016893 0.000055715 0.000035050 -0.000094054 -0.000032406 0.000036158 0.000036348 -0.000033915 -0.000019364 0.000042488 0.000109312 -0.000098504 0.000000829 0.000002421 0.000007417 -0.000002464 -0.000001530 0.000001895 -0.000003273 0.000000704 0.000006895 0.000000642 -0.000003939 0.000001239 -0.000000251 -0.000002343 -0.000000542 -0.000008078 -0.000000134 0.000007344 -0.000003497 -0.000002345 -0.000000536 0.000003197 0.000002258 0.000005514 0.000005492 0.000012646 0.000008761 -0.000000189 0.000006823 0.000007080 0.000001383 -0.000002737 0.000001524 -0.000002777 -0.000001297 0.000005996 0.000000767 -0.000003924 0.000011257 -0.000030478 -0.000013683 -0.000004577 -0.000002136 0.000002472 0.000002006 0.000003659 0.000005037 0.000004641 0.000050590 -0.000024478 0.000045097 0.000021198 -0.000024914 -0.000005838 0.000003079 -0.000008372 -0.000005794 0.000000573 -0.000012190 -0.000003372 -0.000007376 0.000015545 -0.000003405 -0.000035475 0.000012832 0.000001086 -0.000012955 0.000001820 0.000011516 0.000011377 0.000008843 -0.000043524 -0.000014294 0.000081344 -0.000040574 0.000035015 0.000034512 0.000044850 212.1658999999999 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,4,2,1,3/CRV:12.3,13.3,15.2,17.2/rA:43NN2N2NCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s2s13;s14;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292323 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H26N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1658999999999 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,4,2,1,3/CRV:12.3,13.3,15.2,17.2/rA:43NN2N2NCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s2s13;s14;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-552.inp" -scrdir="/scratch/" chk=000292323-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292323 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 14 14 14 14 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 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0.000054 0.095132 0.026252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044023e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.2234353308 222 512 222 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 43 43 43 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 0 0 0 212.1658999999999 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,4,2,1,3/CRV:12.3,13.3,15.2,17.2/rA:43NN2N2NCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s2s13;s14;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.226482 0.000000 1.412038 2.338716 0.000000 3.484261 2.426357 2.418182 0.000000 5.815222 6.160906 6.607608 7.686408 0.000000 7.057020 7.632845 7.857907 9.083863 1.545238 0.000000 4.820572 5.426762 5.848991 7.229628 1.545411 2.583177 0.000000 8.187087 8.567892 8.822619 9.796016 2.581875 1.545380 3.965805 0.000000 3.692324 3.955151 4.730545 5.923807 2.579367 3.963446 1.544978 5.160897 0.000000 9.461365 10.014140 10.117146 11.217500 3.965708 2.583407 5.166469 1.545425 6.508949 0.000000 3.128160 3.721077 4.437284 5.919808 3.960169 5.160227 2.577252 6.506025 1.544802 7.743209 0.000000 10.648766 11.049349 11.184510 12.079778 5.164927 3.966735 6.512958 2.583182 7.743510 1.545417 9.073448 0.000000 2.553183 2.555487 3.752759 4.913499 5.168904 6.515228 3.969605 7.749895 2.589756 9.081135 1.553033 10.331856 0.000000 11.936172 12.473374 12.496638 13.503804 6.512408 5.166718 7.749646 3.966857 9.075531 2.583345 10.326081 1.545858 11.654235 0.000000 1.378180 1.358911 2.308505 3.494209 5.538497 6.927953 4.546307 8.040528 3.141654 9.410490 2.562250 10.576851 1.503112 11.933309 0.000000 13.147421 13.559666 13.615746 14.452976 7.741910 6.508453 9.074965 5.160302 10.320103 3.962080 11.642062 2.577152 12.907856 1.544068 13.122993 0.000000 2.140179 1.400298 1.370821 1.378174 6.733786 8.124840 6.092209 8.993344 4.772751 10.393578 4.614860 11.381640 3.645330 12.777583 2.172017 13.829335 0.000000 6.292510 6.265534 7.069810 7.869251 1.110076 2.180991 2.180553 2.810638 2.825030 4.260668 4.257250 5.288887 5.313797 6.702877 5.786835 7.830468 6.989107 0.000000 5.475213 5.795027 6.060698 7.025312 1.110136 2.178981 2.178788 2.809949 2.788263 4.245212 4.237418 5.275887 5.258985 6.678861 5.320807 7.809310 6.184617 1.775210 0.000000 6.898402 7.779230 7.679433 9.121440 2.179094 1.110406 2.811682 2.179500 4.239225 2.802124 5.270949 4.247014 6.672005 5.271098 6.982377 6.676907 8.127315 3.095585 2.531637 0.000000 7.566034 8.140223 8.501908 9.791461 2.181640 1.110409 2.813265 2.180688 4.266003 2.822192 5.287974 4.262155 6.717636 5.298817 7.346943 6.700285 8.759539 2.540232 3.095986 1.776098 0.000000 5.528395 6.096218 6.678968 8.082239 2.181299 2.829565 1.110496 4.266349 2.183594 5.309807 2.803821 6.713186 4.268818 7.858840 5.142201 9.231278 6.898432 2.524758 3.095353 3.162598 2.604527 0.000000 4.620220 5.665903 5.644838 7.315863 2.178974 2.794272 1.110683 4.241468 2.179294 5.260746 2.810452 6.672656 4.246007 7.800992 4.661716 9.180643 6.133727 3.095016 2.546095 2.564312 3.108480 1.776424 0.000000 7.941515 8.294858 8.412924 9.273680 2.799576 2.179412 4.245453 1.110321 5.256692 2.179344 6.669021 2.810560 7.798449 4.250079 7.880788 5.273487 8.578249 3.116114 2.569592 2.541671 3.095552 4.791685 4.439678 0.000000 8.547707 8.660998 9.191435 9.960921 2.820752 2.180663 4.260471 1.110254 5.299226 2.180511 6.699823 2.812393 7.858825 4.258537 8.228526 5.281221 9.205023 2.593444 3.149741 3.095575 2.529595 4.452933 4.782965 1.775603 0.000000 4.366029 4.063531 5.312794 6.107159 2.809474 4.265158 2.183118 5.289344 1.109511 6.708624 2.176387 7.839985 2.832393 9.230016 3.515180 10.401366 5.075921 2.599938 3.100072 4.786961 4.482920 2.546807 3.097230 5.433455 5.192836 0.000000 3.145894 3.400719 3.946830 5.067666 2.809755 4.239131 2.179105 5.269947 1.108844 6.667810 2.182056 7.805464 2.801984 9.179087 2.776360 10.356375 3.991494 3.161336 2.560487 4.409999 4.787496 3.097134 2.529866 5.129612 5.480664 1.772940 0.000000 9.853953 10.417160 10.632094 11.807808 4.261987 2.813403 5.292222 2.180869 6.707174 1.110426 7.837714 2.180350 9.237868 2.816389 9.732768 4.254471 10.906358 4.467121 4.787923 3.121186 2.596242 5.200677 5.437188 3.095682 2.537371 6.861582 7.038237 0.000000 9.330271 10.111723 9.963882 11.230919 4.245617 2.810847 5.277964 2.179474 6.671047 1.110420 7.809031 2.179765 9.183924 2.806978 9.437757 4.247419 10.379720 4.787095 4.425151 2.571617 3.149458 5.491759 5.135867 2.533807 3.095495 7.042778 6.765652 1.775994 0.000000 2.882349 4.127692 4.239463 6.099187 4.233907 5.243038 2.779482 6.659672 2.182076 7.781208 1.110788 9.169214 2.197411 10.340004 2.826720 11.704345 4.743485 4.777109 4.442521 5.117756 5.410686 3.077998 2.553541 6.788656 7.025539 3.093905 2.566056 7.901215 7.689172 0.000000 4.136946 4.609151 5.480980 6.909211 4.262979 5.315237 2.832554 6.713029 2.179310 7.867225 1.108191 9.240251 2.173536 10.436091 3.490232 11.787704 5.614922 4.441239 4.784820 5.505334 5.209443 2.605113 3.179720 7.046647 6.832952 2.509234 3.094828 7.805322 7.990952 1.771370 0.000000 10.457873 10.833740 10.860914 11.655254 5.272784 4.251658 6.683476 2.808173 7.803127 2.180787 9.187136 1.110395 10.363704 2.179395 10.451481 2.802790 11.052018 5.451288 5.147494 4.443809 4.792973 7.055358 6.798517 2.578096 3.128831 7.932129 7.706894 3.096351 2.539294 9.260614 9.481478 0.000000 10.937435 11.131589 11.487480 12.224830 5.295947 4.260059 6.703048 2.818399 7.844216 2.181484 9.220498 1.110357 10.421789 2.179814 10.729495 2.803415 11.559942 5.184510 5.473559 4.786973 4.453718 6.838324 7.035473 3.142801 2.591274 7.783202 7.958181 2.533792 3.096409 9.445059 9.333769 1.775708 0.000000 2.955056 3.185361 4.182611 5.446556 6.085102 7.343453 4.761652 8.656487 3.533372 9.925853 2.189088 11.233857 1.108807 12.508359 2.146970 13.807452 4.183580 6.259650 6.251580 7.440693 7.449020 4.900598 4.930060 8.763675 8.789991 3.801544 3.839269 10.014141 9.988557 2.554449 2.449541 11.312397 11.344508 0.000000 3.400549 2.631679 4.397195 5.051218 5.294458 6.717895 4.273099 7.845587 2.815740 9.240028 2.191608 10.415036 1.103976 11.789470 2.105100 12.984165 3.953994 5.207078 5.422595 7.045095 6.883746 4.497161 4.793208 7.917866 7.798923 2.607657 3.097580 9.373804 9.470251 3.110018 2.543600 10.464002 10.388087 1.776310 0.000000 12.250489 12.801404 12.917817 13.999872 6.698439 5.285734 7.835159 4.255472 9.220577 2.809697 10.398658 2.178397 11.778788 1.109391 12.190766 2.182091 13.199672 6.838759 7.037518 5.445999 5.182535 7.786866 7.920993 4.785364 4.454450 9.344585 9.453206 2.586320 3.125670 10.431238 10.391254 3.093416 2.533969 12.580381 11.897377 0.000000 11.823646 12.542401 12.363353 13.504638 6.679242 5.278179 7.817574 4.247874 9.184732 2.808574 10.368217 2.177948 11.726509 1.109377 11.945984 2.181976 12.756468 7.042078 6.786214 5.146465 5.475965 7.977227 7.710643 4.434313 4.786106 9.467931 9.241819 3.138783 2.574866 10.263804 10.523200 2.532810 3.093377 12.550534 11.962689 1.774526 0.000000 13.030311 13.423772 13.388277 14.138646 7.852274 6.721536 9.234590 5.314336 10.402925 4.283446 11.767761 2.842530 12.971335 2.198008 13.060472 1.106585 13.597814 7.979958 7.762103 6.837029 7.083060 9.518111 9.307325 5.192963 5.494962 10.509863 10.320871 4.817335 4.471775 11.811613 12.013774 2.614952 3.163346 13.908715 13.062255 3.108432 2.549068 0.000000 14.053676 14.551944 14.543003 15.457226 8.672781 7.363810 9.945685 6.100613 11.246028 4.782318 12.521322 3.540913 13.830061 2.205211 14.069011 1.105747 14.809009 8.803795 8.776775 7.452686 7.482301 10.053807 9.993665 6.261864 6.272819 11.364076 11.309717 4.945290 4.934405 12.536140 12.634187 3.818839 3.820956 14.700151 13.939837 2.531857 2.529800 1.787386 0.000000 13.424163 13.671091 13.908191 14.618987 7.871706 6.729957 9.252218 5.323380 10.437804 4.286177 11.797505 2.845563 13.021941 2.198273 13.289308 1.106566 14.020454 7.803346 7.987334 7.068618 6.859384 9.360533 9.485691 5.500868 5.210281 10.401486 10.514946 4.476204 4.813346 11.960755 11.900219 3.167307 2.619035 13.938679 13.005359 2.547568 3.108468 1.785574 1.787311 0.000000 1.016822 3.219833 2.097127 4.402200 5.801323 6.888270 4.692291 8.107886 3.818438 9.274772 3.110718 10.533865 2.921606 11.739856 2.174678 13.010931 3.104224 6.417112 5.533917 6.595185 7.353464 5.347803 4.282192 7.914006 8.572362 4.670304 3.400968 9.630496 9.046969 2.513463 4.050113 10.383028 10.903712 3.154439 3.931983 12.023026 11.552336 12.924817 13.867679 13.352437 0.000000 3.951095 3.340769 2.652472 1.014259 8.251386 9.577001 7.839375 10.245897 6.630464 11.618035 6.642727 12.444892 5.726137 13.834919 4.251102 14.756183 2.081674 8.518492 7.511118 9.526765 10.344699 8.745491 7.817671 9.648735 10.483450 6.909632 5.707244 12.267391 11.559024 6.693183 7.671271 11.953655 12.652265 6.223276 5.968002 14.385971 13.774937 14.382010 15.743267 14.975467 4.747656 0.000000 4.195486 2.621256 3.316531 1.014158 7.966380 9.419206 7.582448 10.065815 6.209792 11.534792 6.272580 12.340862 5.173903 13.806111 3.898769 14.706774 2.068466 8.010649 7.333719 9.567646 10.101604 8.392593 7.804297 9.558070 10.122146 6.213242 5.411596 12.109920 11.639261 6.610451 7.195895 11.924626 12.397977 5.728989 5.094781 14.292534 13.883109 14.398491 15.738678 14.799958 5.172026 1.764834 0.000000 C13H26N4 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 0 0 0 212.1658999999999 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,4,2,1,3/CRV:12.3,13.3,15.2,17.2/rA:43NN2N2NCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s2s13;s14;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9513090 0.0905167 0.0854932 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= 11935 NPrTT= 59088 LenC2= 9073 LenP2D= 28200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.25D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -728.580543381651 -728.688838540233 -0.108295158582 -728.949276572268 -0.260438032035 -728.946644672226 0.002631900041 -728.993607396303 -0.046962724077 -728.996092355815 -0.002484959512 -728.996569408273 -0.000477052458 -728.996612933136 -0.000043524863 -728.996866766036 -0.000253832900 -728.996866447628 0.000000318408 -728.996867044733 -0.000000597104 -728.996867043425 0.000000001308 -728.996867053127 -0.000000009702 -728.996867053626 -0.000000000498 -728.996867053663 -0.000000000037 -728.996867053637 0.000000000026 -728.996867054 16 7.251933864546e+02 -3.912424924707e+03 1.349011235868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925148. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.92D+02 7.32D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 6.20D+01 1.98D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.61D-01 5.38D-02. 127 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.76D-05 7.52D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.05D-09 8.19D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.66D-13 6.56D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.99D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 575 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.619 11.634 166.439 -5.074 -3.644 143.902 226.951 30.270 280.101 -12.424 -2.315 283.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2326.300S 2018-04-10T04:38:21.000+02:00 -14.05999 -14.00582 -14.00054 -13.98059 -9.97354 -9.96476 -9.91150 -9.90330 -9.88886 -9.88775 -9.88470 -9.88456 -9.88380 -9.88277 -9.88243 -9.88198 -9.87654 -0.97179 -0.83834 -0.79939 -0.74907 -0.72904 -0.71765 -0.69971 -0.67489 -0.64372 -0.60872 -0.57660 -0.55647 -0.54437 -0.53173 -0.51555 -0.50794 -0.50512 -0.49074 -0.44629 -0.43170 -0.42451 -0.41570 -0.41080 -0.40011 -0.38207 -0.38007 -0.37420 -0.36933 -0.35706 -0.35288 -0.33534 -0.33282 -0.32822 -0.30859 -0.30662 -0.29446 -0.29096 -0.28840 -0.28427 -0.28026 -0.27662 -0.27370 -0.27064 -0.26834 -0.25983 -0.25235 -0.23225 -0.20990 -0.17054 -0.01845 0.04221 0.04667 0.07116 0.08477 0.08680 0.09228 0.09834 0.10190 0.10910 0.11459 0.12037 0.12819 0.13532 0.13772 0.13998 0.14637 0.15052 0.15136 0.15788 0.16629 0.16760 0.17132 0.17345 0.17882 0.18153 0.18681 0.18888 0.19466 0.19872 0.19924 0.20241 0.20618 0.21569 0.22162 0.22800 0.23180 0.23808 0.24380 0.24528 0.24991 0.25907 0.26041 0.27139 0.28169 0.28946 0.29807 0.30005 0.30753 0.30950 0.31110 0.31849 0.32171 0.33233 0.33593 0.34937 0.35140 0.35495 0.36568 0.37396 0.38212 0.38309 0.38696 0.38897 0.41131 0.41943 0.42128 0.43734 0.45113 0.46262 0.46301 0.47358 0.48084 0.48315 0.48869 0.49553 0.50151 0.50867 0.51956 0.52838 0.53219 0.54173 0.55564 0.55678 0.58391 0.58705 0.59735 0.60475 0.62374 0.63845 0.67125 0.72961 0.74081 0.79282 0.82282 0.82979 0.84293 0.85782 0.87311 0.88804 0.90777 0.92812 0.94375 0.94749 0.96584 0.97441 0.97618 0.99260 0.99795 1.00455 1.01833 1.02827 1.03185 1.03976 1.08119 1.08652 1.10175 1.10374 1.12755 1.13352 1.13731 1.14820 1.16566 1.17545 1.17656 1.18243 1.18871 1.19895 1.23255 1.27699 1.30224 1.31163 1.33475 1.38962 1.41669 1.43106 1.46507 1.48518 1.55925 22.44260 22.47472 22.50345 22.54867 22.57971 22.60383 22.62714 22.64852 22.66211 22.67238 22.68494 22.69344 22.69586 31.42717 31.47769 31.51864 31.55234 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 41 42 43 N N N N 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 H H H H H H -0.430735 -0.157768 -0.077297 -0.612903 -0.385462 -0.384481 -0.372221 -0.381634 -0.366694 -0.372820 -0.399839 -0.353194 -0.495943 -0.356548 0.275517 -0.696603 0.004631 0.195165 0.195792 0.191831 0.192936 0.190812 0.187472 0.192407 0.192952 0.197560 0.216862 0.189451 0.188812 0.181270 0.213934 0.187746 0.187999 0.227242 0.242373 0.194553 0.194604 0.209816 0.214835 0.209711 0.319197 0.321805 0.326858 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 N N N N C C C C C C C C C C C C C -0.111539 -0.157768 -0.077297 0.035760 0.005495 0.000286 0.006063 0.003726 0.047727 0.005443 -0.004635 0.022552 -0.026329 0.032608 0.275517 -0.062241 0.004631 0.00000 -3.52456132e-01 -4.73259686e-01 1.68131721e-01 1.90619352e+02 1.16336826e+01 1.66438903e+02 -5.07434610e+00 -3.64404914e+00 1.43901848e+02 -7.3818 -1.2421 -0.0008 0.0008 0.0008 3.4213 16.0502 22.8131 29.6238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1847 22.4139 29.1846 38.2822 43.1712 67.3243 76.1377 102.9388 110.2863 115.9878 142.9607 147.4224 161.0534 180.3754 203.7522 231.2735 237.6056 288.7552 307.0297 317.2192 334.3713 380.2716 390.8785 404.4705 450.2745 483.4400 513.0573 592.7963 626.3091 665.7587 718.8938 721.1928 723.6246 731.2593 745.1881 756.4963 792.0230 838.4005 857.2467 888.3249 902.8301 941.6298 957.0161 972.1742 986.0467 994.5370 1004.9379 1019.5201 1030.8053 1043.4197 1058.8189 1067.0342 1073.0875 1080.3874 1082.9812 1095.4605 1121.6143 1128.6374 1178.9987 1187.8829 1208.6769 1218.5560 1239.2595 1248.3564 1265.5391 1272.4795 1279.0184 1282.0798 1285.6707 1287.1905 1294.4888 1295.9550 1305.9186 1315.8762 1332.2340 1349.5657 1354.5924 1356.3318 1357.2589 1364.9363 1389.0282 1394.9123 1459.4338 1459.5835 1460.1428 1463.3533 1463.9974 1467.3102 1471.4257 1476.7520 1477.4440 1482.0675 1486.5646 1488.5993 1521.3702 1553.4136 1625.5302 2947.4130 2948.3286 2949.8013 2951.2757 2955.8972 2957.7696 2961.6047 2967.0791 2970.5820 2970.9687 2981.1551 2981.8939 2984.6980 2990.4291 2999.7031 3008.0861 3016.3258 3027.6846 3037.6007 3044.2123 3067.2244 3067.3767 3069.5779 3588.5199 3621.6404 3740.1413 4.2108 4.5878 2.2328 2.7850 3.6818 1.8175 2.5784 3.2980 1.7408 2.6934 1.8106 2.2866 4.9117 2.5529 3.3804 1.1132 3.6768 2.3179 3.7161 1.2214 3.1870 2.3397 1.4494 2.4977 3.2383 2.9418 3.2759 2.5314 1.5477 2.5821 1.0667 1.2841 2.3240 1.2940 2.3187 1.6341 1.2888 1.4483 1.6684 1.8934 1.3033 7.2452 1.6520 2.0885 2.0381 3.6219 3.4565 1.2192 3.3943 2.9260 2.0216 2.5624 2.3996 2.0680 2.2716 2.3497 2.5832 3.4124 1.7088 1.4606 1.4655 1.3655 1.3747 1.3263 1.3090 1.4697 1.0261 1.3728 1.1737 1.0733 1.0862 1.1428 1.3276 1.5139 1.4257 1.5739 1.9191 1.9147 1.6504 1.6665 1.2172 3.7001 1.0776 1.0742 1.0965 1.0671 1.0760 1.0771 1.0820 1.0824 1.0429 1.0884 1.0925 1.0942 4.5668 1.8864 2.1326 1.0589 1.0586 1.0591 1.0593 1.0594 1.0622 1.0590 1.0587 1.0595 1.0367 1.0958 1.0678 1.0971 1.0992 1.1009 1.0995 1.1032 1.1045 1.1044 1.1040 1.0949 1.1006 1.0993 1.0443 1.0824 1.1056 0.0006 0.0014 0.0011 0.0024 0.0040 0.0049 0.0088 0.0206 0.0125 0.0213 0.0218 0.0293 0.0751 0.0489 0.0827 0.0351 0.1223 0.1139 0.2064 0.0724 0.2099 0.1993 0.1305 0.2407 0.3868 0.4051 0.5081 0.5241 0.3577 0.6743 0.3248 0.3935 0.7170 0.4077 0.7586 0.5510 0.4763 0.5998 0.7224 0.8803 0.6259 3.7850 0.8915 1.1630 1.1675 2.1107 2.0567 0.7467 2.1250 1.8769 1.3354 1.7189 1.6280 1.4222 1.5697 1.6613 1.9147 2.5610 1.3995 1.2143 1.2614 1.1946 1.2439 1.2178 1.2352 1.4021 0.9890 1.3295 1.1431 1.0477 1.0724 1.1308 1.3339 1.5445 1.4909 1.6890 2.0748 2.0753 1.7913 1.8292 1.3837 4.2419 1.3524 1.3484 1.3773 1.3464 1.3587 1.3663 1.3803 1.3907 1.3413 1.4086 1.4225 1.4286 6.2278 2.6820 3.3200 5.4197 5.4217 5.4295 5.4360 5.4536 5.4752 5.4729 5.4912 5.5087 5.3913 5.7381 5.5941 5.7585 5.7915 5.8365 5.8617 5.9136 5.9652 6.0039 6.0277 6.0687 6.1009 6.1025 7.9232 8.3647 9.1125 0.0733 0.2876 0.0537 0.0533 0.0163 0.0143 0.0849 0.0535 0.0195 0.2610 0.0013 0.2888 2.1570 1.0229 0.3413 0.0073 6.4964 4.5708 1.8266 324.5010 22.1707 3.0625 2.2129 4.0966 4.1396 0.0213 2.7178 41.8914 76.8573 24.1415 16.1793 1.5679 2.7387 3.3949 0.8086 0.3628 3.2211 0.6839 1.6629 5.1841 2.8515 5.6301 0.2830 1.8404 8.9094 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