Gaussian 09 GINC-KIMIK2063 CBGUSER 000193306 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:11,6,8,5,9,4,10,17,3,13,16,15,7,2,14,12,1/CRV:8.3,11.3,12.3,15.3,16.3,17.2/rA:42N2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s6;s8;s9;s2;s1s7;s10;s1s13;s12;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14538.inp" -scrdir="/scratch/" chk=000193306.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 000193306 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 12 14 3 7 11 18 4 19 20 5 21 22 6 23 24 8 25 26 12 27 28 9 29 30 10 31 32 13 33 34 35 36 37 15 14 38 39 16 17 40 17 41 42 1.3648 1.3619 1.5419 1.5483 1.5341 1.1206 1.5335 1.1068 1.1079 1.536 1.1121 1.1056 1.5365 1.1075 1.1069 1.5346 1.106 1.108 1.504 1.1082 1.1137 1.5342 1.1128 1.1062 1.5353 1.1077 1.1078 1.5407 1.1067 1.1089 1.0945 1.0956 1.0962 1.4095 1.5062 1.1127 1.1069 1.4103 1.3961 1.0855 1.3955 1.085 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 12 3 3 3 7 7 11 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 8 8 25 2 2 2 12 12 27 6 6 6 9 9 29 8 8 8 10 10 31 9 9 9 13 13 33 2 2 2 35 35 36 1 1 7 10 10 10 14 14 38 1 1 13 12 12 17 14 14 17 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 7 11 18 11 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 7 15 15 14 38 39 38 39 39 13 16 16 17 40 40 17 41 41 16 42 42 118.9332 112.8398 109.9697 108.1804 111.3677 106.4278 107.8214 112.6725 109.2514 109.9696 109.6353 109.4424 105.6271 112.4047 109.3897 109.9376 109.2342 109.4686 106.2128 113.3127 109.0632 109.8905 109.4853 109.2297 105.5683 112.1112 109.3948 109.6109 109.9905 109.4275 106.1275 113.874 109.6151 108.4038 109.6669 109.3899 105.5504 113.0232 108.8744 109.7593 109.7226 109.2732 105.9434 113.6995 109.0441 109.7056 109.5148 108.979 105.5809 113.3109 109.1698 109.1289 109.2185 110.1587 105.5588 111.6534 111.174 111.6337 107.3277 107.6286 107.1883 116.2843 121.7626 121.9509 110.9781 110.2168 110.3386 109.8061 110.0294 105.3244 116.8505 121.9835 121.1613 118.7954 120.3387 120.8658 118.6428 120.4152 120.942 119.8337 120.0691 120.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 14 14 12 12 7 7 7 11 11 11 18 18 18 3 3 3 11 11 11 18 18 18 3 3 3 7 7 7 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 27 27 28 28 6 6 6 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 1 1 7 7 10 10 38 38 39 39 1 1 13 13 12 12 40 40 14 14 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 14 14 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 7 15 13 16 4 19 20 4 19 20 4 19 20 12 27 28 12 27 28 12 27 28 35 36 37 35 36 37 35 36 37 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 9 29 30 9 29 30 9 29 30 1 15 1 15 1 15 10 31 32 10 31 32 10 31 32 13 33 34 13 33 34 13 33 34 14 38 39 14 38 39 14 38 39 17 40 17 40 1 16 1 16 1 16 17 41 17 41 16 42 16 42 15 42 15 42 -177.8272 2.694 177.4232 -1.7922 -64.6996 173.1841 57.6856 170.2928 48.1765 -67.322 52.772 -69.3444 175.1571 -49.7664 -173.0271 72.2317 74.4774 -48.7833 -163.5245 -168.2656 68.4738 -46.2674 178.171 -61.9988 57.6413 52.323 172.1532 -68.2068 -64.0853 55.745 175.385 -179.7757 58.7005 -57.5651 -57.8762 -179.4 64.3344 57.5431 -63.9806 179.7537 -76.7693 161.0082 45.7309 44.8432 -77.3793 167.3433 160.7548 38.5324 -76.745 -68.9165 168.7912 52.8112 53.0706 -69.2216 174.7984 168.2173 45.9251 -70.0549 -178.7428 59.063 -56.485 -56.7901 -178.9844 65.4676 59.4245 -62.7697 -178.3177 103.0821 -77.4402 -133.6855 45.7922 -18.37 161.1077 -72.2481 165.2407 50.061 49.47 -73.0412 171.7791 165.2226 42.7115 -72.4683 -66.1424 171.9014 56.9943 56.1091 -65.8471 179.2458 171.1483 49.1921 -65.7151 116.2945 -5.5704 -121.4746 -121.7765 116.3586 0.4545 -6.2729 -128.1378 115.9581 -1.7713 178.3289 178.7795 -1.1203 -97.1787 82.0437 24.9257 -155.8519 140.4107 -40.3669 -0.0112 179.9945 -179.1932 0.8125 -0.0909 -179.9465 179.8083 -0.0473 0.9439 -179.2006 -179.0619 0.7937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10924 LenP2D= 35771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00145 0.00280 0.00324 0.00368 0.00400 0.00644 0.00913 0.00976 0.01444 0.01539 0.01838 0.01858 0.02035 0.02074 0.02108 0.02147 0.02579 0.03015 0.03414 0.03419 0.03465 0.03639 0.03723 0.04133 0.04380 0.04589 0.04671 0.04726 0.04741 0.04759 0.04844 0.04914 0.05047 0.05170 0.05444 0.05517 0.05753 0.05930 0.06752 0.07721 0.08180 0.08386 0.08393 0.08449 0.08542 0.08576 0.08636 0.08675 0.09402 0.09721 0.09934 0.12298 0.12380 0.12408 0.12555 0.12648 0.12905 0.13722 0.14528 0.15820 0.15992 0.16000 0.16002 0.16020 0.16088 0.17254 0.19540 0.20704 0.21869 0.22125 0.22449 0.22544 0.22864 0.23556 0.24730 0.25269 0.27795 0.27965 0.28399 0.28688 0.28894 0.28915 0.29008 0.29115 0.29437 0.30677 0.31532 0.31738 0.32152 0.32236 0.32328 0.32373 0.32649 0.32758 0.32811 0.32814 0.32839 0.32861 0.32899 0.32918 0.32937 0.32950 0.33010 0.33023 0.33046 0.33156 0.33872 0.34204 0.34364 0.34673 0.34932 0.35414 0.35728 0.41028 0.43248 0.44865 0.46010 0.50588 0.51572 RFO step: Lambda=-2.22278598D-08. 1 2 0.00094965 0.00000037 0.00000098 0.00000096 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 A81 A82 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.59097 2.59101 2.93324 2.96567 2.92370 2.10153 2.92126 2.10003 2.09114 2.93272 2.08966 2.09854 2.93147 2.09820 2.09815 2.92815 2.09731 2.09372 2.86954 2.09237 2.08725 2.93237 2.09179 2.09624 2.93269 2.09609 2.09742 2.96696 2.09235 2.09083 2.09176 2.08981 2.09023 2.68436 2.86966 2.08917 2.08887 2.67995 2.66776 2.06897 2.67009 2.06919 2.07057 2.08728 1.98115 1.93150 1.87778 1.94475 1.84059 1.88190 2.00494 1.88483 1.89710 1.90012 1.91105 1.86032 1.98269 1.90378 1.90164 1.90888 1.89748 1.86580 2.00370 1.90177 1.89899 1.89598 1.90214 1.85560 1.99006 1.90290 1.90710 1.89601 1.91303 1.84945 2.00657 1.88251 1.89890 1.91000 1.88458 1.87742 1.97428 1.91025 1.89662 1.90095 1.91463 1.86391 1.97385 1.91938 1.90386 1.89746 1.90925 1.85635 1.97393 1.91516 1.90066 1.90777 1.90817 1.85429 1.94581 1.93151 1.93917 1.88233 1.88280 1.87966 2.03401 2.11897 2.13020 1.97706 1.89775 1.91788 1.87810 1.91593 1.87383 2.02254 2.12387 2.13658 2.07937 2.09238 2.11140 2.07598 2.09499 2.11221 2.08083 2.10085 2.10149 -3.13494 0.00926 3.10657 -0.01401 -1.07486 3.08436 1.07261 3.00663 0.88266 -1.12909 0.95470 -1.16927 3.10217 -1.04995 3.09716 1.06555 1.14472 -0.99136 -3.02297 -3.10125 1.04586 -0.98575 -3.10599 -1.01094 1.07637 0.95532 3.05036 -1.14551 -1.05658 1.03846 3.12578 -3.05949 1.08948 -0.94145 -0.94385 -3.07807 1.17418 1.08371 -1.05051 -3.08144 -1.14635 3.00631 0.99008 0.98505 -1.14548 3.12148 3.01648 0.88596 -1.13028 -1.19565 2.96550 0.95156 0.93800 -1.18403 3.08521 2.95281 0.83077 -1.18317 2.96343 0.84042 -1.18904 -1.19392 2.96625 0.93680 0.81945 -1.30356 2.95018 1.49953 -1.64469 -2.66245 0.47652 -0.62377 2.51520 -1.34579 2.81256 0.78297 0.78245 -1.34239 2.91120 2.81678 0.69195 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0.00006 0.00001 -0.00001 0.00003 -0.00049 -0.00050 -0.00051 -0.00050 -0.00051 -0.00052 -0.00045 -0.00047 -0.00048 0.00036 0.00030 0.00029 0.00037 0.00031 0.00030 0.00036 0.00030 0.00029 0.00079 0.00102 0.00083 0.00106 0.00088 0.00110 0.00038 0.00045 0.00052 0.00042 0.00049 0.00056 0.00041 0.00048 0.00055 0.00043 0.00042 0.00033 0.00037 0.00035 0.00026 0.00036 0.00034 0.00025 0.00015 0.00016 0.00008 0.00021 0.00022 0.00014 0.00018 0.00019 0.00011 0.00028 0.00017 0.00004 -0.00006 -0.00146 -0.00122 -0.00150 -0.00126 -0.00128 -0.00104 0.00050 0.00039 0.00025 0.00014 -0.00015 -0.00019 -0.00004 -0.00008 -0.00023 -0.00018 -0.00011 -0.00007 2.59100 2.59108 2.93323 2.96577 2.92366 2.10154 2.92127 2.10002 2.09116 2.93269 2.08963 2.09857 2.93145 2.09821 2.09815 2.92819 2.09731 2.09373 2.86950 2.09235 2.08721 2.93239 2.09178 2.09622 2.93265 2.09610 2.09743 2.96713 2.09233 2.09082 2.09176 2.08982 2.09022 2.68437 2.86959 2.08915 2.08886 2.67993 2.66773 2.06896 2.67007 2.06920 2.07057 2.08725 1.98111 1.93157 1.87779 1.94477 1.84058 1.88184 2.00491 1.88486 1.89717 1.90001 1.91114 1.86027 1.98274 1.90381 1.90162 1.90882 1.89748 1.86580 2.00371 1.90175 1.89893 1.89601 1.90220 1.85560 1.99002 1.90292 1.90712 1.89603 1.91301 1.84944 2.00653 1.88251 1.89890 1.91008 1.88449 1.87745 1.97432 1.91024 1.89662 1.90098 1.91455 1.86392 1.97385 1.91935 1.90386 1.89743 1.90935 1.85631 1.97389 1.91524 1.90070 1.90776 1.90809 1.85431 1.94575 1.93152 1.93927 1.88233 1.88280 1.87961 2.03388 2.11898 2.13032 1.97688 1.89777 1.91778 1.87817 1.91604 1.87393 2.02247 2.12386 2.13666 2.07936 2.09239 2.11139 2.07599 2.09501 2.11218 2.08085 2.10086 2.10147 -3.13473 0.00924 3.10644 -0.01439 -1.07544 3.08392 1.07218 3.00598 0.88216 -1.12958 0.95408 -1.16974 3.10170 -1.04943 3.09759 1.06594 1.14532 -0.99084 -3.02250 -3.10071 1.04631 -0.98534 -3.10609 -1.01108 1.07624 0.95519 3.05021 -1.14566 -1.05667 1.03834 3.12566 -3.05960 1.08939 -0.94155 -0.94403 -3.07823 1.17402 1.08347 -1.05073 -3.08167 -1.14634 3.00630 0.99012 0.98508 -1.14546 3.12154 3.01648 0.88594 -1.13024 -1.19614 2.96500 0.95104 0.93751 -1.18454 3.08469 2.95235 0.83031 -1.18365 2.96379 0.84072 -1.18875 -1.19355 2.96657 0.93710 0.81982 -1.30326 2.95047 1.50032 -1.64367 -2.66162 0.47758 -0.62289 2.51631 -1.34541 2.81301 0.78348 0.78287 -1.34190 2.91176 2.81719 0.69243 -1.33710 -1.26922 2.87884 0.85581 0.86782 -1.26730 2.99285 2.88815 0.75303 -1.26999 2.22611 0.13910 -1.90725 -1.91779 2.27839 0.23204 0.10522 -1.98179 2.25505 0.00008 3.13224 -3.13901 -0.00684 -1.35851 1.76214 0.73969 -2.42284 2.77389 -0.38864 0.01004 -3.12804 -3.10941 0.03569 -0.00433 3.13250 -3.13639 0.00044 -0.00052 -3.13735 3.13753 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.004749 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.446024e-08 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 12 14 3 7 11 18 4 19 20 5 21 22 6 23 24 8 25 26 12 27 28 9 29 30 10 31 32 13 33 34 35 36 37 15 14 38 39 16 17 40 17 41 42 1.3711 1.3711 1.5522 1.5694 1.5472 1.1121 1.5459 1.1113 1.1066 1.5519 1.1058 1.1105 1.5513 1.1103 1.1103 1.5495 1.1099 1.1079 1.5185 1.1072 1.1045 1.5517 1.1069 1.1093 1.5519 1.1092 1.1099 1.57 1.1072 1.1064 1.1069 1.1059 1.1061 1.4205 1.5186 1.1055 1.1054 1.4182 1.4117 1.0949 1.413 1.095 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 12 3 3 3 7 7 11 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 8 8 25 2 2 2 12 12 27 6 6 6 9 9 29 8 8 8 10 10 31 9 9 9 13 13 33 2 2 2 35 35 36 1 1 7 10 10 10 14 14 38 1 1 13 12 12 17 14 14 17 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 7 11 18 11 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 7 15 15 14 38 39 38 39 39 13 16 16 17 40 40 17 41 41 16 42 42 119.5924 113.5116 110.667 107.5889 111.4259 105.4582 107.8248 114.8748 107.9927 108.6958 108.8689 109.495 106.5883 113.5999 109.0783 108.9559 109.3706 108.7177 106.9022 114.8038 108.9634 108.8043 108.6319 108.9849 106.3181 114.0218 109.0282 109.2686 108.6336 109.6085 105.9656 114.9678 107.86 108.7991 109.4347 107.9783 107.568 113.1181 109.4492 108.6683 108.9163 109.7001 106.7942 113.0935 109.9725 109.083 108.7165 109.3919 106.361 113.0978 109.7309 108.9001 109.3072 109.3301 106.2432 111.4868 110.6676 111.106 107.8497 107.8765 107.6968 116.5404 121.4079 122.0515 113.2771 108.7331 109.8865 107.607 109.7747 107.3625 115.8831 121.6886 122.4168 119.139 119.8847 120.9741 118.9448 120.0343 121.0205 119.223 120.3701 120.4063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 14 14 12 12 7 7 7 11 11 11 18 18 18 3 3 3 11 11 11 18 18 18 3 3 3 7 7 7 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 27 27 28 28 6 6 6 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 1 1 7 7 10 10 38 38 39 39 1 1 13 13 12 12 40 40 14 14 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 14 14 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 7 15 13 16 4 19 20 4 19 20 4 19 20 12 27 28 12 27 28 12 27 28 35 36 37 35 36 37 35 36 37 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 9 29 30 9 29 30 9 29 30 1 15 1 15 1 15 10 31 32 10 31 32 10 31 32 13 33 34 13 33 34 13 33 34 14 38 39 14 38 39 14 38 39 17 40 17 40 1 16 1 16 1 16 17 41 17 41 16 42 16 42 15 42 15 -179.6187 0.5306 177.9934 -0.8027 -61.5849 176.7207 61.4562 172.2669 50.5726 -64.692 54.7 -66.9943 177.7411 -60.1579 177.454 61.0514 65.5875 -56.8006 -173.2032 -177.6885 59.9234 -56.4792 -177.96 -57.9227 61.6716 54.7356 174.773 -65.6327 -60.5378 59.4996 179.0939 -175.2958 62.4223 -53.9413 -54.0788 -176.3607 67.2757 62.092 -60.1899 -176.5536 -65.6811 172.249 56.7275 56.4389 -65.631 178.8475 172.8314 50.7615 -64.76 -68.5057 169.9109 54.5203 53.7437 -67.8397 176.7696 169.1833 47.5999 -67.7908 169.792 48.1524 -68.1267 -68.4066 169.9538 53.6747 46.9513 -74.6883 169.0326 85.9166 -94.2337 -152.5471 27.3027 -35.7391 144.1106 -77.108 161.1478 44.8607 44.8308 -76.9135 166.7995 161.3899 39.6456 -76.6415 -72.7459 164.9215 49.0157 49.7013 -72.6312 171.463 165.4587 43.1261 -72.7797 127.538 7.9607 -109.2821 -109.8932 130.5294 13.2867 6.0183 -113.559 129.1982 -0.0116 179.4543 -179.854 -0.3882 -77.7532 101.0334 42.467 -138.7465 159.0054 -22.2081 0.5467 -179.2457 -178.1703 2.0373 -0.2397 179.4899 -179.6995 0.0301 -0.0167 -179.7462 179.7736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:11,6,8,5,9,4,10,17,3,13,16,15,7,2,14,12,1/CRV:8.3,11.3,12.3,15.3,16.3,17.2/rA:42N2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s6;s8;s9;s2;s1s7;s10;s1s13;s12;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.430282 0.000000 3.376791 1.541904 0.000000 3.488011 2.559688 1.533512 0.000000 4.286520 3.929815 2.550780 1.535991 0.000000 3.866792 4.620941 3.245051 2.566720 1.536494 0.000000 2.437783 1.548319 2.574509 3.128473 4.532999 4.904645 0.000000 3.539904 5.189478 4.101688 3.158702 2.547696 1.534572 5.035242 0.000000 3.976191 6.294148 5.250690 4.561484 3.924190 2.559366 5.968347 1.534220 0.000000 3.335716 6.077167 5.210999 4.933010 4.602215 3.214221 5.596204 2.569963 1.535346 0.000000 4.356782 1.534143 2.519287 3.893961 5.063674 5.650300 2.545939 6.399109 7.357149 6.926324 0.000000 1.364845 2.558168 2.996502 3.611173 4.692361 4.579226 1.503992 4.606058 5.191584 4.501328 3.202740 0.000000 2.444638 5.718314 5.225080 4.998452 5.118982 4.023494 4.874857 3.161423 2.569665 1.540693 6.606257 3.707155 0.000000 1.361887 4.596729 4.351046 4.509498 4.972144 4.143028 3.699442 3.712576 3.597973 2.510753 5.307306 2.348626 1.506178 0.000000 2.423838 3.312569 3.817339 4.759751 5.725381 5.477071 2.548038 5.647255 6.000066 5.021548 3.307872 1.409539 4.271697 2.766274 0.000000 2.424502 5.092299 4.972260 5.484659 5.953349 5.096256 4.272199 4.917296 4.640308 3.288679 5.413346 2.769422 2.540801 1.410268 2.415597 0.000000 2.801430 4.553286 4.740905 5.583472 6.281573 5.694485 3.811799 5.767895 5.757302 4.512456 4.535129 2.414893 3.806489 2.413112 1.396111 1.395523 0.000000 4.243366 1.120588 2.170574 2.734312 4.176335 5.150305 2.152758 5.676495 6.931438 6.899112 2.159074 3.473009 6.524069 5.505595 4.324218 6.117953 5.609402 0.000000 4.439178 2.174375 1.106820 2.171962 2.780895 3.656942 3.518261 4.784216 5.939101 5.966660 2.658990 3.990387 6.164850 5.317204 4.611940 5.818011 5.503072 2.555810 0.000000 2.900943 2.184407 1.107869 2.170263 2.775669 2.913569 2.808654 3.797082 4.685618 4.413839 2.824841 2.634868 4.518079 3.602569 3.245905 4.081266 3.924964 3.095055 1.764382 0.000000 2.719872 2.794528 2.172776 1.112150 2.172935 2.700893 2.761669 2.729776 4.074767 4.400658 4.247814 3.105911 4.214848 3.807124 4.414470 4.943058 5.182806 3.048274 3.090061 2.527868 0.000000 4.330110 2.791529 2.174937 1.105617 2.171096 3.488259 3.487311 3.988803 5.471244 5.961636 4.146074 4.324468 5.952092 5.465714 5.507545 6.461422 6.471189 2.499370 2.537322 3.088427 1.773668 0.000000 4.995244 4.704915 3.474675 2.167231 1.107458 2.173124 5.229958 2.737796 4.177879 5.144243 5.946478 5.511072 5.656348 5.707352 6.651793 6.811217 7.225551 4.747543 3.678244 3.833581 2.616104 2.368714 0.000000 5.062436 4.165109 2.696042 2.177460 1.106883 2.169398 5.070924 3.488051 4.714899 5.307644 5.050063 5.275520 5.957582 5.703863 6.146571 6.516215 6.714129 4.390274 2.468528 2.947893 3.084229 2.622159 1.763418 0.000000 4.885122 5.579776 4.119302 3.503374 2.170892 1.106028 5.972238 2.176853 2.789306 3.596731 6.500371 5.603948 4.704017 4.987328 6.394971 5.833548 6.489813 6.091592 4.313540 3.755462 3.765194 4.319651 2.563784 2.410221 0.000000 3.368173 4.227253 2.896391 2.762395 2.175159 1.108019 4.495021 2.171112 2.801856 2.885702 5.049006 3.948227 3.660848 3.508387 4.639127 4.247144 4.763210 4.960478 3.344197 2.224211 2.893435 3.824557 3.088391 2.569771 1.769698 0.000000 3.241538 2.185715 3.521109 4.153684 5.602572 6.012287 1.108178 6.103164 6.986831 6.526077 2.704147 2.147534 5.659477 4.407304 2.767372 4.788544 4.109246 2.535121 4.335442 3.785967 3.801716 4.355926 6.266811 6.096461 7.077470 5.574585 0.000000 2.510391 2.174009 2.908866 2.883190 4.312233 4.763859 1.113666 4.651990 5.693518 5.547948 3.478409 2.148112 4.773657 3.867070 3.431311 4.736271 4.550504 2.369789 3.908449 3.297171 2.257756 3.085996 4.804976 5.020853 5.862090 4.591394 1.769187 0.000000 2.663829 4.534533 3.719161 2.797890 2.776532 2.167492 4.144076 1.112782 2.178164 2.746775 5.826076 3.767673 2.755250 3.088623 4.932740 4.417128 5.186915 5.007973 4.591292 3.496885 2.031744 3.602442 3.045809 3.821367 3.089097 2.513023 5.167712 3.669636 0.000000 4.423633 5.810203 4.732890 3.518822 2.767344 2.174003 5.702812 1.106178 2.167443 3.498311 7.121413 5.475061 4.040651 4.704063 6.614610 5.967533 6.815588 6.119077 5.341426 4.630187 3.131310 4.105526 2.493721 3.718800 2.548394 3.087954 6.750984 5.154045 1.771485 0.000000 4.465116 7.010739 6.083379 5.249555 4.698289 3.490065 6.521205 2.165643 1.107740 2.172708 8.163560 5.777171 2.787508 4.073054 6.650173 5.188988 6.389767 7.576044 6.839171 5.601284 4.613676 6.057316 4.759984 5.579195 3.718902 3.849548 7.486720 6.105402 2.590786 2.385613 0.000000 4.924198 6.969921 5.768301 5.110889 4.178528 2.735145 6.823981 2.174255 1.107850 2.165867 7.954284 6.054733 3.507922 4.487220 6.772717 5.364278 6.462759 7.610207 6.295512 5.172213 4.821997 6.011594 4.388013 4.782075 2.504985 3.038014 7.874047 6.609491 3.092101 2.586122 1.764559 0.000000 4.288735 7.113125 6.244365 6.015898 5.587774 4.125087 6.609325 3.507348 2.167500 1.106722 7.872378 5.419519 2.172815 3.254544 5.764887 3.724580 5.032420 7.970519 6.950979 5.385697 5.506059 7.049760 6.098239 6.225000 4.295574 3.788840 7.495724 6.599855 3.796154 4.317875 2.537161 2.421201 0.000000 3.242034 5.552434 4.601522 4.586157 4.240287 2.867361 5.277952 2.791951 2.168614 1.108935 6.236458 4.162880 2.186564 2.492563 4.528167 2.999848 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3.486114 6.949418 5.638433 3.529549 5.716808 4.781219 2.523288 3.717815 3.829840 5.049101 4.904243 6.942386 6.166394 7.561731 6.034095 2.531067 3.782314 6.613965 8.105624 8.769431 8.519237 7.937897 6.323696 0.000000 5.016616 2.196456 2.785763 4.199530 5.187130 5.777990 3.538279 6.715761 7.468578 6.885916 1.105879 4.193608 7.042859 5.971728 4.539747 6.264010 5.619532 2.503651 2.460067 3.173285 4.804806 4.340392 6.124854 4.984690 6.533887 5.133176 3.758988 4.356995 6.327440 7.558161 8.425882 7.846193 7.614507 5.896446 1.788477 0.000000 3.781074 2.202184 2.822804 4.307675 5.329782 5.513083 2.880828 6.153550 6.620616 5.743030 1.106100 2.902682 5.725582 4.512815 2.951668 4.585807 3.886812 3.097668 3.038595 2.635985 4.575251 4.794159 6.324793 5.421525 6.377412 4.713215 3.192604 3.895670 5.675358 7.131563 7.518163 7.098473 6.388231 4.796029 1.788962 1.786083 0.000000 2.593110 5.659982 5.108024 4.772543 4.978846 4.139872 4.877490 2.900094 2.567951 2.191388 6.598240 3.930629 1.105541 2.131640 4.742183 3.356986 4.511084 6.438052 6.062566 4.459712 3.921317 5.687551 5.275914 5.976976 4.928982 4.143433 5.758123 4.575517 2.302115 3.517782 2.461977 3.648762 2.976494 2.882749 7.236560 7.363199 6.199397 0.000000 3.347396 6.573311 6.100316 6.121004 6.295507 5.227474 5.796438 4.184440 3.259696 2.206266 7.179121 4.507982 1.105381 2.159560 4.831217 2.691959 4.088290 7.506313 6.976633 5.230564 5.398108 7.117495 6.756736 7.171329 5.892589 4.932250 6.577697 5.776132 3.845109 4.916913 3.147551 4.078734 2.324685 2.981438 7.776535 7.964374 6.532995 1.781415 0.000000 3.417197 3.614209 4.659052 5.676612 6.937428 6.979221 2.792369 6.997335 7.266312 6.153440 3.278913 2.183196 5.398666 3.882922 1.094851 3.437892 2.186905 4.382638 5.377639 4.384939 5.364807 6.145406 7.736557 7.410753 8.007292 6.328757 2.506993 3.728490 6.191239 7.938275 7.853778 8.041992 6.761888 5.589097 2.995134 4.332233 2.882745 5.805836 5.914374 0.000000 3.418860 6.228775 6.202373 6.770354 7.317340 6.460603 5.404412 5.865313 5.177017 3.714853 6.347234 3.887738 2.800547 2.182804 3.438116 1.094969 2.188608 7.265341 7.022232 5.288664 6.184873 7.715484 8.027101 8.030498 7.250403 5.815741 5.900985 5.806803 5.372512 6.808697 5.418028 5.880314 3.722043 3.799864 6.719159 7.217059 5.508143 3.693061 2.487846 4.358957 0.000000 3.918795 5.580746 6.128448 7.066136 8.003844 7.547782 4.747999 7.297493 7.021825 5.602458 5.256082 3.440993 4.751181 3.438259 2.181191 2.182688 1.095698 6.543555 6.866563 5.435587 6.622679 7.809238 8.826484 8.569071 8.467108 6.788511 4.807679 5.491485 6.631687 8.301701 7.462308 7.740191 5.834408 5.269283 5.252083 6.197599 4.444560 5.470357 4.811053 2.529159 2.531811 0.000000 0.5131228 0.4318468 0.2589605 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= 218 218 218 218 218 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10881 LenP2D= 35439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.10D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -678.102435383604 -678.223895024728 -0.121459641124 -678.497174950756 -0.273279926027 -678.498022457375 -0.000847506619 -678.500794142463 -0.002771685088 -678.501386147682 -0.000592005219 -678.501406754843 -0.000020607160 -678.501408799110 -0.000002044268 -678.501618521587 -0.000209722477 -678.501618970027 -0.000000448440 -678.501618832011 0.000000138015 -678.501619097123 -0.000000265112 -678.501619100079 -0.000000002955 -678.501619100704 -0.000000000625 -678.501619100736 -0.000000000032 -678.501619100726 0.000000000009 -678.501619101 16 6.753178587295e+02 -4.125682513296e+03 1.496324969992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86072433e-01 -3.81571808e-01 -4.32220397e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002433869 0.003283921 0.000803509 -0.006480974 0.007078395 -0.002742346 0.000396440 0.000519701 0.002418684 0.002433833 -0.001491173 0.004458307 0.002300983 0.006214821 -0.000737856 0.000061168 0.000485137 -0.001640815 0.000341502 0.003079997 0.015877264 -0.002357675 -0.000884136 0.005016888 0.007423945 0.000078914 0.001895155 0.008610815 -0.001749485 -0.010480653 -0.002376890 0.001451873 -0.001652405 -0.001153161 0.001262245 0.006770195 0.000022176 -0.005622067 0.012205656 0.001882068 -0.003632950 0.008066652 -0.003408950 0.003832799 0.001307262 0.004976847 -0.000357063 0.000574248 -0.005921504 -0.007827559 -0.008657418 0.001814547 -0.004140053 -0.003359594 -0.001019813 0.002408879 -0.000077585 -0.001600997 -0.000942741 0.000314454 -0.001630714 0.003322377 -0.002791117 -0.002650470 0.002166866 0.000029183 0.002926357 -0.000500295 0.000553105 -0.002307906 0.001479260 -0.001296203 0.002641374 -0.000021897 -0.000621474 -0.000177290 0.000583738 -0.000479393 -0.001578770 0.001407952 -0.002252637 -0.000190797 -0.004804196 -0.005279699 0.003780630 -0.000101978 -0.002263794 0.001446119 0.002702929 -0.000645548 0.000115704 -0.002518174 0.000841947 0.000466288 0.001674068 -0.001236562 0.001226256 0.000298598 -0.000833541 0.000831583 -0.000687303 0.001005523 -0.006945071 -0.002151149 0.004075025 -0.000505938 0.005939460 -0.003628993 0.002219817 -0.003739196 -0.003973846 -0.003401816 -0.000054198 -0.005165596 -0.001005772 -0.000387161 -0.002257075 -0.005443496 0.000387636 0.000166598 0.003976541 -0.005249048 -0.001893710 -0.002170856 -0.002797745 -0.002411797 0.015877264 0.003762583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.508294451505 -678.508303391598 -0.000008940093 -678.508303117528 0.000000274070 -678.508303457015 -0.000000339487 -678.508303470362 -0.000000013347 -678.508303471013 -0.000000000650 -678.508303471059 -0.000000000046 -678.508303471090 -0.000000000031 -678.508303471 8 6.747630801469e+02 -4.086481896457e+03 1.477101596080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.986062 -9.938132 -9.938089 -9.919546 -9.908315 -9.907757 -9.897336 -9.890180 -9.888842 -9.886342 -9.880933 -9.875848 -9.875114 -9.873571 -9.873145 -9.871070 -9.870564 -0.858538 -0.736921 -0.726278 -0.722307 -0.695896 -0.689053 -0.643878 -0.625981 -0.612062 -0.580205 -0.556216 -0.545982 -0.533038 -0.503477 -0.491606 -0.473871 -0.446274 -0.437429 -0.414511 -0.407144 -0.403524 -0.389003 -0.380715 -0.374805 -0.370873 -0.354576 -0.352953 -0.350752 -0.344864 -0.336556 -0.324475 -0.321354 -0.313503 -0.308344 -0.296285 -0.294504 -0.288237 -0.282674 -0.271687 -0.268063 -0.261845 -0.253663 -0.250021 -0.249845 -0.245873 -0.218640 -0.194292 -0.055863 -0.040983 0.076149 0.086416 0.089179 0.097636 0.104247 0.106758 0.112244 0.118595 0.120642 0.126482 0.127929 0.135287 0.139432 0.142167 0.144098 0.151646 0.154809 0.157747 0.162965 0.171209 0.173796 0.177907 0.180222 0.187882 0.195466 0.198187 0.203551 0.208247 0.214051 0.216723 0.220477 0.229674 0.230476 0.239903 0.242506 0.248970 0.257789 0.263605 0.269468 0.270323 0.278309 0.281678 0.286439 0.291559 0.293220 0.305383 0.312466 0.329778 0.333835 0.341125 0.344311 0.351653 0.356170 0.359408 0.370574 0.373484 0.378129 0.385613 0.389802 0.392863 0.404709 0.412793 0.418452 0.421085 0.432381 0.436458 0.442511 0.443018 0.469124 0.470763 0.474166 0.486690 0.492871 0.501378 0.506872 0.518429 0.526602 0.541434 0.549060 0.555238 0.568340 0.593169 0.601608 0.612110 0.617333 0.629047 0.659666 0.672187 0.688855 0.706704 0.734459 0.758109 0.779441 0.784932 0.810531 0.874486 0.892930 0.905862 0.915550 0.928569 0.930997 0.940343 0.966915 0.973993 0.987057 1.001380 1.018708 1.039903 1.047745 1.064824 1.081801 1.092770 1.100302 1.118666 1.125895 1.133940 1.145757 1.158378 1.163621 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-0.35910 0.47327 -0.30276 -0.43400 -0.26615 0.66264 0.14414 0.80895 0.69846 2.31776 -0.32413 -0.91260 -0.88946 0.11170 0.34877 0.10453 -0.03339 -0.26354 -0.57598 0.03815 0.14303 0.44560 0.19044 -0.36199 -0.04087 0.41406 1.25054 -0.07178 0.34036 -0.01228 0.42220 -0.65392 -0.82320 -1.19525 0.19358 -1.31722 -1.25935 -0.59817 -0.25332 1.31573 -1.49361 -0.15574 0.23691 -1.13215 0.58856 0.25541 -1.27321 0.13203 0.13021 -0.20539 -0.79110 -0.43532 -1.05865 -0.70046 0.12969 -0.13906 0.12232 0.07527 -0.09891 -0.62467 -0.46684 0.09301 -0.94923 0.10992 0.59917 1.20047 0.64453 -1.39945 -0.89137 0.13340 -1.16185 0.36463 1.12604 -1.58507 -0.73284 -0.39701 0.03023 -0.15699 0.13543 0.65754 0.17844 -0.61562 0.82835 0.69277 -2.09816 -1.65934 -0.23710 1.84723 0.32642 -0.48079 -0.03713 0.01950 0.02397 -0.04669 -0.05107 -0.04930 -0.01721 0.02086 0.00364 -0.01690 0.02329 0.00979 -0.01528 0.00487 -0.02486 -0.09266 0.03223 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.15973 0.83027 0.88278 0.76446 0.99698 1.04577 0.88916 -0.00887 0.18926 0.28726 1.17438 0.81411 0.72523 0.56714 0.86874 0.86811 0.85505 0.04597 0.08336 0.01467 1.17430 0.81418 0.72363 0.63041 0.86347 0.91286 0.87862 0.06915 0.18139 0.14693 1.17429 0.81423 0.72218 0.63577 0.86281 0.91202 0.88247 0.07694 0.14127 0.16499 1.17432 0.81421 0.72259 0.64451 0.86764 0.87837 0.89857 0.08509 0.15757 0.15199 1.17431 0.81424 0.72369 0.62731 0.89466 0.87580 0.87949 0.14636 0.09037 0.16717 1.17426 0.81411 0.72149 0.69806 0.92067 0.86033 0.89485 0.19877 0.10959 0.17976 1.17430 0.81425 0.72282 0.62795 0.90929 0.86614 0.88041 0.15537 0.07896 0.15725 1.17433 0.81422 0.72538 0.63513 0.87568 0.86959 0.89901 0.16266 0.08018 0.17202 1.17433 0.81422 0.72668 0.63281 0.89194 0.88151 0.86742 0.12647 0.12298 0.14792 1.17426 0.81429 0.72336 0.70708 0.89611 0.91777 0.88891 0.20343 0.23283 0.18295 1.17446 0.81396 0.77009 0.38102 0.86558 0.90484 0.77104 -0.03408 0.00542 0.17952 1.17427 0.81413 0.72329 0.69561 0.85737 0.91853 0.89852 0.10148 0.18200 0.16424 1.17447 0.81396 0.77170 0.37455 0.92189 0.85624 0.76274 -0.09076 0.08310 0.18638 1.17437 0.81407 0.75209 0.53236 0.93668 0.89141 0.79288 0.19829 0.04030 0.21351 1.17437 0.81409 0.75174 0.53149 0.91754 0.90911 0.79438 0.05523 0.18310 0.23053 1.17444 0.81412 0.75912 0.50947 0.92569 0.90670 0.76348 0.00099 0.10393 0.22417 0.51662 0.28887 0.51387 0.30425 0.51517 0.26557 0.51446 0.25933 0.51460 0.30637 0.51416 0.29806 0.51437 0.29935 0.51518 0.29551 0.51667 0.28544 0.51376 0.28162 0.51187 0.25736 0.51358 0.25274 0.51520 0.29355 0.51507 0.28231 0.51406 0.29682 0.51598 0.27680 0.51475 0.27090 0.51164 0.28441 0.51125 0.27346 0.51105 0.26317 0.51068 0.26949 0.51542 0.27297 0.51507 0.24529 0.51503 0.24579 0.51567 0.25237 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.036806 -0.016756 -0.394947 -0.386959 -0.394872 -0.393415 -0.571900 -0.386729 -0.408178 -0.386277 -0.741002 0.168145 -0.529426 0.145723 -0.345962 -0.361579 -0.182109 0.194505 0.181871 0.219264 0.226210 0.179030 0.187780 0.186286 0.189310 0.197894 0.204629 0.230772 0.233681 0.191243 0.202628 0.189116 0.207222 0.214354 0.203954 0.215298 0.225780 0.219830 0.211611 0.239640 0.239183 0.231961 0.00000 -3.31826446e-01 -4.52948459e-01 -2.69492920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8434 -1.1513 -0.6850 1.5830 -99.4565 -99.3991 -108.0024 -0.4797 -0.1389 2.6621 2.8295 2.8869 -5.7163 -0.4797 -0.1389 2.6621 -23.0453 -50.9879 5.5448 -7.0389 -18.2198 4.0480 1.5158 -2.5435 -10.0566 -4.3416 -3022.9067 -2559.7944 -446.3224 -49.7710 -6.4267 -79.9187 50.2856 2.1731 5.9206 -922.6586 -591.9640 -523.6763 16.4195 19.9948 -34.7263 0 -678.5083035 5.927E-9 1.429E-5 2.103643,2.1463156,-4.2499586,-0.3566581,-0.1032769,1.9792061 C01 [X(C16H25N1)] -0.3318264 -0.4529485 -0.2694929 @ -0.000004039 0.000033634 0.000038895 -0.000007268 0.000020644 -0.000032200 -0.000013433 -0.000012544 0.000008757 -0.000004415 0.000005529 -0.000020004 0.000011255 -0.000018246 0.000000605 -0.000001863 0.000022307 0.000008064 0.000007881 -0.000018830 0.000009283 -0.000003835 0.000003884 0.000023460 0.000001231 -0.000010085 -0.000009767 0.000031229 0.000026297 -0.000024962 0.000011712 -0.000003319 0.000010553 -0.000017091 0.000003136 0.000013035 -0.000042009 -0.000016390 0.000058441 0.000029561 -0.000028014 -0.000066235 0.000005525 -0.000021913 -0.000015442 0.000001285 0.000008874 0.000020425 -0.000002477 0.000018980 0.000003298 0.000000659 0.000000032 -0.000006777 0.000008200 -0.000001054 -0.000003137 0.000005612 -0.000006877 -0.000009906 0.000001918 0.000008897 -0.000002213 -0.000006445 0.000007638 0.000002632 -0.000004814 0.000005123 0.000002080 -0.000004057 0.000000913 -0.000001369 -0.000003615 -0.000001855 -0.000003016 -0.000003400 -0.000010929 -0.000007866 0.000000489 0.000001009 -0.000001325 -0.000003069 -0.000001634 -0.000009858 -0.000000293 -0.000001730 -0.000002495 -0.000009637 -0.000001086 0.000000184 0.000003756 0.000002104 0.000002402 0.000010226 0.000001051 0.000010433 -0.000007943 -0.000005416 0.000009575 -0.000003637 -0.000003445 0.000009405 -0.000000027 -0.000003803 -0.000002102 0.000000346 -0.000002093 -0.000014411 -0.000001872 0.000002270 -0.000009180 0.000003614 0.000007179 0.000001647 0.000007163 0.000003937 0.000004400 0.000001009 -0.000001930 -0.000006433 -0.000000722 -0.000007574 0.000009380 0.000003291 -0.000004671 0.000001747 206.1778999999999 AuxInfo=1/0/N:11,6,8,5,9,4,10,17,3,13,16,15,7,2,14,12,1/CRV:8.3,11.3,12.3,15.3,16.3,17.2/rA:42N2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s6;s8;s9;s2;s1s7;s10;s1s13;s12;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000193306 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:11,6,8,5,9,4,10,17,3,13,16,15,7,2,14,12,1/CRV:8.3,11.3,12.3,15.3,16.3,17.2/rA:42N2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s6;s8;s9;s2;s1s7;s10;s1s13;s12;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15314.inp" -scrdir="/scratch/" chk=000193306-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 000193306 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000228 0.000073 0.039998 0.012660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.880347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.1089302258 220 508 220 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 206.1778999999999 AuxInfo=1/0/N:11,6,8,5,9,4,10,17,3,13,16,15,7,2,14,12,1/CRV:8.3,11.3,12.3,15.3,16.3,17.2/rA:42N2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s6;s8;s9;s2;s1s7;s10;s1s13;s12;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329287 0.000000 3.262379 1.552205 0.000000 3.543565 2.611067 1.545864 0.000000 4.429103 3.993769 2.592120 1.551926 0.000000 4.129737 4.669835 3.210607 2.614351 1.551269 0.000000 2.458917 1.569364 2.610714 3.180816 4.639741 5.109477 0.000000 3.722784 5.240786 4.031017 3.248551 2.600857 1.549513 5.216456 0.000000 4.027548 6.162623 5.016770 4.576564 3.976202 2.587855 6.020571 1.551741 0.000000 3.215765 5.714033 4.794992 4.797938 4.591704 3.290505 5.452168 2.589491 1.551914 0.000000 4.128473 1.547156 2.549154 3.954754 5.130649 5.623345 2.574978 6.331115 7.032304 6.342496 0.000000 1.371082 2.603950 3.158688 3.819841 5.011575 5.012449 1.518494 4.890188 5.317579 4.444768 3.167626 0.000000 2.450260 5.584304 5.036075 5.016769 5.221537 4.232062 4.899689 3.257171 2.604850 1.570049 6.289842 3.727431 0.000000 1.371103 4.555814 4.367031 4.688965 5.296244 4.617339 3.733755 3.999293 3.759377 2.579817 5.104968 2.369910 1.518560 0.000000 2.434672 3.512752 4.252049 5.148864 6.296970 6.173040 2.571583 6.063793 6.239132 5.101916 3.482129 1.420504 4.305103 2.788528 0.000000 2.435978 5.169829 5.239597 5.841529 6.533235 5.849314 4.310592 5.350962 4.939325 3.546814 5.351495 2.793236 2.574137 1.418170 2.436603 0.000000 2.823122 4.735918 5.187968 6.030858 6.965194 6.533259 3.852369 6.255227 6.077872 4.731628 4.642276 2.442072 3.852788 2.438686 1.411718 1.412951 0.000000 4.224804 1.112083 2.165484 2.795793 4.222190 5.201092 2.151738 5.820606 6.916223 6.635460 2.164203 3.503741 6.494113 5.524489 4.422522 6.191138 5.721302 0.000000 4.303892 2.170243 1.111287 2.176190 2.785155 3.509213 3.547298 4.646240 5.617353 5.465954 2.688913 4.142688 5.925168 5.312288 5.084534 6.103814 6.001375 2.518900 0.000000 2.698687 2.176011 1.106582 2.180819 2.855793 2.893022 2.853789 3.611196 4.304278 3.864854 2.813174 2.824882 4.203629 3.564891 3.801753 4.398132 4.494479 3.077993 1.778100 0.000000 2.859069 2.875293 2.174848 1.105800 2.183956 2.837109 2.852240 2.900922 4.194893 4.382926 4.319935 3.323794 4.316101 4.024818 4.731940 5.261849 5.548343 3.166240 3.086964 2.505857 0.000000 4.383935 2.810003 2.176742 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3.112761 3.856020 3.091671 2.560414 1.770811 0.000000 3.333998 2.180531 3.539106 4.157912 5.663593 6.207780 1.107232 6.305961 7.085862 6.446468 2.764776 2.156537 5.770588 4.490205 2.697991 4.819753 4.083601 2.447629 4.338779 3.850919 3.860529 4.255684 6.259642 6.157406 7.284861 5.880294 0.000000 2.574368 2.190902 2.855361 2.841421 4.308378 4.893503 1.104523 4.823942 5.789162 5.461057 3.515771 2.135688 4.845668 3.916729 3.381106 4.744359 4.527133 2.437274 3.863287 3.226244 2.258208 3.009562 4.736356 5.006008 5.984057 4.822566 1.784434 0.000000 2.862628 4.608138 3.644241 2.846301 2.761185 2.183689 4.337872 1.106926 2.178731 2.713122 5.800011 4.029556 2.833349 3.330545 5.268134 4.739439 5.556415 5.183327 4.470376 3.295986 2.173041 3.751618 2.974319 3.819238 3.085831 2.616689 5.394787 3.860469 0.000000 4.627668 6.008998 4.803775 3.742036 2.904182 2.175287 5.970659 1.109285 2.190643 3.518177 7.210271 5.785149 4.086815 4.941318 7.019911 6.322180 7.247701 6.445036 5.367244 4.555905 3.385027 4.478306 2.654414 3.823844 2.450514 3.086965 7.034039 5.419248 1.779146 0.000000 4.536496 6.969794 5.919786 5.338921 4.783692 3.517956 6.640696 2.194093 1.109204 2.177960 7.917328 5.892295 2.756124 4.140473 6.793536 5.299379 6.539439 7.688829 6.597691 5.256354 4.798057 6.290425 4.898233 5.652329 3.762243 3.811827 7.666895 6.296982 2.632600 2.410755 0.000000 4.946485 6.775832 5.490009 5.109033 4.233617 2.716156 6.834390 2.183108 1.109907 2.187271 7.541411 6.167935 3.541471 4.654453 7.040715 5.722989 6.846419 7.523085 5.903799 4.762697 4.930331 6.114744 4.555360 4.823820 2.592373 2.830455 7.918441 6.667072 3.082863 2.631001 1.776459 0.000000 4.120526 6.635099 5.726214 5.838803 5.540965 4.138271 6.395686 3.524132 2.189656 1.107222 7.102900 5.273782 2.200122 3.234548 5.718031 3.857958 5.113622 7.602905 6.310440 4.727892 5.477765 6.939073 6.128965 6.184299 4.473769 3.680655 7.348794 6.487700 3.784249 4.355867 2.596548 2.419313 0.000000 2.938527 4.936803 3.975909 4.247218 4.117704 2.909760 4.898597 2.741968 2.178298 1.106420 5.426882 3.966193 2.199827 2.563680 4.610158 3.444731 4.392545 5.900422 4.552457 2.962470 4.031382 5.356199 4.889288 4.711892 3.524698 2.209483 5.902460 5.067871 2.845830 3.812567 3.083855 2.595374 1.770716 0.000000 4.670055 2.207605 3.523077 4.798268 6.092630 6.641860 2.799594 7.245171 7.942143 7.184964 1.106911 3.486114 6.949418 5.638433 3.529549 5.716808 4.781219 2.523287 3.717815 3.829840 5.049101 4.904243 6.942386 6.166393 7.561731 6.034094 2.531068 3.782313 6.613965 8.105624 8.769430 8.519237 7.937897 6.323696 0.000000 5.016616 2.196456 2.785763 4.199530 5.187129 5.777990 3.538278 6.715761 7.468577 6.885915 1.105878 4.193608 7.042859 5.971728 4.539747 6.264010 5.619533 2.503651 2.460067 3.173284 4.804806 4.340393 6.124854 4.984690 6.533887 5.133175 3.758988 4.356995 6.327440 7.558161 8.425881 7.846193 7.614506 5.896445 1.788477 0.000000 3.781075 2.202184 2.822805 4.307675 5.329782 5.513083 2.880828 6.153550 6.620616 5.743030 1.106100 2.902682 5.725582 4.512816 2.951669 4.585807 3.886813 3.097668 3.038596 2.635985 4.575251 4.794159 6.324794 5.421525 6.377413 4.713215 3.192604 3.895670 5.675358 7.131563 7.518163 7.098473 6.388231 4.796029 1.788962 1.786082 0.000000 2.593110 5.659982 5.108024 4.772543 4.978846 4.139872 4.877491 2.900094 2.567951 2.191388 6.598241 3.930629 1.105541 2.131640 4.742184 3.356985 4.511085 6.438052 6.062566 4.459712 3.921318 5.687551 5.275915 5.976976 4.928982 4.143433 5.758123 4.575517 2.302115 3.517782 2.461976 3.648763 2.976494 2.882749 7.236560 7.363199 6.199398 0.000000 3.347395 6.573310 6.100316 6.121004 6.295507 5.227474 5.796437 4.184440 3.259696 2.206266 7.179121 4.507982 1.105380 2.159559 4.831217 2.691959 4.088290 7.506312 6.976633 5.230564 5.398107 7.117495 6.756736 7.171328 5.892589 4.932249 6.577696 5.776131 3.845108 4.916913 3.147551 4.078734 2.324685 2.981438 7.776534 7.964373 6.532995 1.781415 0.000000 3.417197 3.614209 4.659052 5.676612 6.937428 6.979221 2.792369 6.997335 7.266311 6.153439 3.278913 2.183196 5.398666 3.882922 1.094850 3.437892 2.186905 4.382638 5.377639 4.384939 5.364807 6.145407 7.736557 7.410752 8.007292 6.328757 2.506992 3.728489 6.191239 7.938275 7.853778 8.041992 6.761887 5.589097 2.995134 4.332233 2.882745 5.805836 5.914373 0.000000 3.418860 6.228775 6.202373 6.770354 7.317340 6.460603 5.404412 5.865312 5.177018 3.714853 6.347235 3.887738 2.800547 2.182804 3.438117 1.094970 2.188608 7.265341 7.022232 5.288664 6.184873 7.715484 8.027101 8.030498 7.250402 5.815740 5.900985 5.806802 5.372512 6.808697 5.418028 5.880314 3.722042 3.799864 6.719159 7.217058 5.508143 3.693061 2.487846 4.358957 0.000000 3.918796 5.580746 6.128448 7.066136 8.003844 7.547783 4.747999 7.297493 7.021825 5.602458 5.256082 3.440993 4.751181 3.438260 2.181191 2.182689 1.095698 6.543555 6.866564 5.435587 6.622679 7.809238 8.826485 8.569071 8.467108 6.788511 4.807679 5.491485 6.631687 8.301701 7.462308 7.740191 5.834408 5.269284 5.252083 6.197599 4.444560 5.470358 4.811053 2.529159 2.531811 0.000000 C16H25N 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 0 206.1778999999999 AuxInfo=1/0/N:11,6,8,5,9,4,10,17,3,13,16,15,7,2,14,12,1/CRV:8.3,11.3,12.3,15.3,16.3,17.2/rA:42N2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s6;s8;s9;s2;s1s7;s10;s1s13;s12;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5131228 0.4318469 0.2589605 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= 11628 NPrTT= 57723 LenC2= 10881 LenP2D= 35439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.10D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -678.127679570916 -678.244076488947 -0.116396918031 -678.502752924446 -0.258676435499 -678.501687710190 0.001065214256 -678.506932528263 -0.005244818074 -678.508167413382 -0.001234885118 -678.508199081434 -0.000031668052 -678.508202897991 -0.000003816557 -678.508296584718 -0.000093686727 -678.508296729913 -0.000000145196 -678.508296868384 -0.000000138471 -678.508297073142 -0.000000204758 -678.508297077794 -0.000000004652 -678.508297078114 -0.000000000320 -678.508297078176 -0.000000000062 -678.508297078186 -0.000000000010 -678.508297078 16 6.747631845015e+02 -4.086482240023e+03 1.477101828217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 402653184 MDV= 106986134 LenX= 106986134 LenY= 106937293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909136. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.54D+02 7.10D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 6.57D+01 1.62D+00. 126 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 9.71D-02 3.42D-02. 126 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.66D-05 3.27D-04. 54 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.60D-09 4.84D-06. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.78D-13 4.05D-08. 1 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.53D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 562 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.116 4.132 193.572 -5.418 9.900 126.682 329.422 12.088 324.539 -17.061 32.108 227.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3537.900S 2017-10-22T16:43:17.000+02:00 -13.98606 -9.93812 -9.93809 -9.91954 -9.90830 -9.90775 -9.89734 -9.89018 -9.88884 -9.88634 -9.88093 -9.87585 -9.87512 -9.87356 -9.87315 -9.87106 -9.87057 -0.85853 -0.73692 -0.72627 -0.72230 -0.69589 -0.68905 -0.64388 -0.62598 -0.61206 -0.58020 -0.55621 -0.54598 -0.53304 -0.50348 -0.49161 -0.47387 -0.44627 -0.43742 -0.41451 -0.40714 -0.40352 -0.38901 -0.38071 -0.37480 -0.37087 -0.35457 -0.35295 -0.35075 -0.34486 -0.33655 -0.32448 -0.32135 -0.31350 -0.30834 -0.29629 -0.29450 -0.28823 -0.28267 -0.27168 -0.26806 -0.26184 -0.25366 -0.25002 -0.24984 -0.24587 -0.21864 -0.19429 -0.05586 -0.04098 0.07615 0.08641 0.08918 0.09763 0.10425 0.10676 0.11225 0.11860 0.12064 0.12648 0.12793 0.13529 0.13944 0.14217 0.14409 0.15164 0.15480 0.15775 0.16296 0.17121 0.17380 0.17790 0.18022 0.18788 0.19546 0.19818 0.20355 0.20825 0.21405 0.21673 0.22047 0.22968 0.23047 0.23990 0.24251 0.24896 0.25779 0.26361 0.26947 0.27034 0.27831 0.28167 0.28644 0.29157 0.29322 0.30539 0.31248 0.32978 0.33383 0.34114 0.34432 0.35165 0.35617 0.35941 0.37057 0.37349 0.37814 0.38566 0.38979 0.39286 0.40471 0.41280 0.41844 0.42109 0.43240 0.43648 0.44251 0.44302 0.46914 0.47079 0.47416 0.48671 0.49288 0.50136 0.50687 0.51844 0.52659 0.54143 0.54907 0.55524 0.56833 0.59317 0.60158 0.61212 0.61731 0.62905 0.65966 0.67221 0.68885 0.70672 0.73446 0.75811 0.77945 0.78493 0.81054 0.87449 0.89293 0.90586 0.91554 0.92856 0.93100 0.94035 0.96691 0.97401 0.98707 1.00139 1.01871 1.03992 1.04775 1.06483 1.08180 1.09277 1.10031 1.11868 1.12588 1.13394 1.14575 1.15838 1.16362 1.16467 1.16796 1.18209 1.20344 1.23992 1.25249 1.28342 1.31047 1.32735 1.33788 1.36438 1.37102 1.41113 1.43085 1.44387 1.46639 1.52768 1.54936 22.36748 22.49338 22.50250 22.54388 22.55309 22.59609 22.62724 22.65455 22.66446 22.68234 22.68846 22.69411 22.69726 22.70493 22.70760 22.75237 31.57816 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.036780 -0.016791 -0.395087 -0.386833 -0.395137 -0.393236 -0.571794 -0.386665 -0.408080 -0.386524 -0.741094 0.167995 -0.529252 0.145869 -0.345960 -0.361579 -0.182117 0.194531 0.181870 0.219306 0.226195 0.179040 0.187810 0.186342 0.189273 0.197865 0.204596 0.230760 0.233671 0.191215 0.202607 0.189088 0.207260 0.214415 0.203979 0.215321 0.225805 0.219786 0.211593 0.239642 0.239129 0.231965 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 C C C C C C C C C C C C C C C C -0.036780 0.177741 0.006090 0.018402 -0.020985 -0.006098 -0.136438 0.038221 -0.016386 0.035151 -0.095989 0.167995 -0.097873 0.145869 -0.106318 -0.122450 0.049849 0.00000 -4.52389387e-01 3.30453502e-01 2.72183946e-01 2.01115992e+02 4.13192182e+00 1.93571589e+02 -5.41762720e+00 9.89953795e+00 1.26681755e+02 -9.9020 -0.0008 -0.0008 -0.0007 4.1246 6.4622 27.8426 52.0518 88.2475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5424 51.7621 88.1937 106.8933 116.4249 144.7518 159.4973 202.0915 213.2423 222.1476 224.2836 233.6349 271.1763 289.8292 311.4495 348.9471 378.7840 383.1568 418.1834 433.7439 441.2205 466.1316 491.5694 538.0031 588.5114 671.3760 700.9224 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