Gaussian 09 GINC-KIMIK2022 CBGUSER 000221700 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,11,5,6,12,10,4,3,1,2/E:(7,8)(10,11)/CRV:13.3,15.1/rA:43OOO1CCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;;s2s11;s11;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6034.inp" -scrdir="/scratch/" chk=000221700.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 000221700 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 28 10 12 10 5 6 10 7 18 19 8 20 21 9 22 23 9 24 25 26 27 12 13 29 30 31 32 14 33 34 15 35 36 16 37 38 17 39 40 41 42 43 1.4277 0.9861 1.3646 1.4663 1.2092 1.5339 1.5392 1.5552 1.5331 1.109 1.1094 1.5335 1.1088 1.1065 1.5342 1.1102 1.1054 1.5346 1.1055 1.1095 1.106 1.1064 1.5245 1.5334 1.1103 1.108 1.1043 1.1047 1.5335 1.1073 1.1113 1.5346 1.107 1.107 1.5351 1.107 1.1073 1.5271 1.1075 1.1076 1.096 1.0956 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 4 10 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 2 2 3 12 12 12 13 13 29 2 2 2 11 11 31 11 11 11 14 14 33 13 13 13 15 15 35 14 14 14 16 16 37 15 15 15 17 17 39 16 16 16 41 41 42 1 2 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 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 28 12 5 6 10 6 10 10 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 3 4 4 13 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 111.2915 118.6209 105.2691 111.7953 105.745 114.0225 112.3216 107.4324 111.311 109.17 109.1241 109.7828 110.73 106.5975 110.7646 109.3748 110.4015 109.8849 110.0123 106.302 111.6057 108.9733 109.7472 109.6079 110.3323 106.4297 111.1927 109.8316 109.2771 110.3498 109.5611 106.511 110.5867 109.9088 110.1006 109.9158 110.1222 106.1114 123.3056 111.0567 125.6312 112.4346 108.9801 109.6247 110.1298 109.927 105.5069 109.017 109.0367 100.9044 113.5635 112.9427 110.5635 111.544 109.9455 109.7462 110.0098 110.2355 105.1686 111.2622 109.9442 110.0027 109.7998 109.8486 105.8411 111.5197 109.984 109.9405 109.8123 109.8347 105.5801 111.6797 109.8765 109.8775 109.6928 109.696 105.8517 111.6058 111.2151 111.6088 107.4353 107.3149 107.4304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 12 12 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 13 13 13 29 29 29 30 30 30 12 12 12 29 29 29 30 30 30 11 11 11 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 10 10 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 6 10 3 4 11 31 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 2 3 2 3 2 3 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 2 31 32 2 31 32 2 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 41 42 43 41 42 43 41 42 43 -173.0893 62.6027 -54.0103 0.969 -178.1544 90.4954 -33.9924 -150.4075 -72.1982 49.1505 165.2945 50.6931 172.0417 -71.8142 173.21 -65.4414 50.7026 67.7324 -171.007 -54.375 -51.5259 69.7347 -173.6333 -176.6808 -55.4201 61.2118 -148.4175 32.484 -34.116 146.7854 92.0535 -87.0451 -53.0671 68.1204 -175.6994 -174.0575 -52.87 63.3102 68.51 -170.3025 -54.1223 54.7362 177.1698 -66.3303 -66.2229 56.2107 172.7106 177.071 -60.4954 56.0045 57.3866 178.9229 -64.5368 -63.4313 58.1051 174.6453 179.6834 -58.7802 57.76 -58.3121 -179.8443 63.5986 179.5543 58.0222 -58.535 62.5877 -58.9445 -175.5016 -95.3622 26.4208 153.3427 27.0318 148.8148 -84.2633 142.0433 -96.1736 30.7482 173.6728 -64.0086 51.2062 51.9306 174.2492 -70.536 -63.9032 58.4154 173.6302 179.6649 -58.4736 57.7017 57.3833 179.2448 -64.5799 -58.1497 63.7118 179.8871 179.6633 -58.2588 57.5872 57.7181 179.796 -64.3581 -58.2841 63.7938 179.6397 179.9941 -58.0462 58.0298 57.8173 179.7769 -64.1471 -57.8687 64.0909 -179.833 59.98 179.9427 -60.0987 -62.0853 57.8774 177.8359 -177.9512 -57.9885 61.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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= 10329 LenP2D= 32420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.52D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00278 0.00301 0.00314 0.00334 0.00382 0.00410 0.00466 0.00507 0.00518 0.00614 0.01231 0.01882 0.02003 0.02896 0.03413 0.03430 0.03449 0.03484 0.03671 0.03800 0.04005 0.04159 0.04426 0.04646 0.04764 0.04779 0.04788 0.04821 0.04839 0.04856 0.04907 0.05059 0.05436 0.05485 0.05557 0.05613 0.05829 0.06129 0.06489 0.07622 0.07909 0.07989 0.08004 0.08071 0.08082 0.08123 0.08329 0.08400 0.08418 0.08423 0.08471 0.08628 0.08839 0.11517 0.11999 0.12067 0.12131 0.12258 0.12275 0.12305 0.12344 0.13698 0.13867 0.15688 0.15983 0.16011 0.16035 0.16143 0.16615 0.20847 0.21834 0.21905 0.21926 0.22035 0.22677 0.24421 0.24789 0.25909 0.26841 0.27403 0.27648 0.27946 0.28565 0.28893 0.28956 0.29020 0.29072 0.29215 0.29500 0.30000 0.30896 0.31575 0.32471 0.32577 0.32652 0.32664 0.32717 0.32752 0.32760 0.32850 0.32864 0.32868 0.32892 0.32912 0.32921 0.32930 0.32962 0.32986 0.33068 0.33084 0.33116 0.33135 0.33343 0.34129 0.34149 0.34438 0.35348 0.39260 0.40099 0.50216 0.53215 0.90022 RFO step: Lambda=-1.85884990D-08. 1 2 0.00028965 0.00000006 0.00000005 0.00000004 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 A83 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 2.78017 1.88553 2.60789 2.83911 2.38039 2.93571 2.94562 2.90572 2.92026 2.08988 2.09116 2.91859 2.09231 2.09145 2.92433 2.09078 2.09211 2.92403 2.09239 2.09089 2.09180 2.09868 2.89593 2.91876 2.09337 2.09764 2.08707 2.08433 2.91972 2.09604 2.09488 2.92003 2.09830 2.09865 2.92129 2.09770 2.09809 2.91756 2.09631 2.09646 2.09099 2.08925 2.09087 1.86899 2.06261 1.88984 1.90118 1.87738 1.93290 1.94794 1.91309 1.93215 1.89753 1.89664 1.92663 1.92594 1.88386 1.93075 1.89681 1.90012 1.92378 1.92581 1.88565 1.94503 1.89625 1.90821 1.90872 1.92791 1.87615 1.94306 1.90958 1.89601 1.92825 1.90890 1.87656 1.93407 1.92073 1.91036 1.92089 1.91022 1.86631 2.17171 1.96719 2.14413 1.98768 1.90413 1.87347 1.91818 1.91530 1.86036 1.90335 1.88914 1.82738 1.95968 1.95387 1.92450 1.96743 1.91143 1.90758 1.91271 1.90411 1.85732 1.97601 1.90688 1.91000 1.90631 1.90643 1.85425 1.97646 1.90931 1.90811 1.90651 1.90609 1.85331 1.97196 1.90508 1.90525 1.91204 1.91149 1.85429 1.93754 1.94659 1.93705 1.88115 1.87743 1.88126 -2.21434 1.96556 -0.10677 0.04683 -3.07664 2.01993 -0.11675 -2.16950 -1.10147 1.01771 3.06397 0.98195 3.10114 -1.13579 3.11856 -1.04544 1.00082 1.09194 -3.07694 -1.02702 -0.98464 1.12967 -3.10360 -3.14143 -1.02712 1.02280 -3.07566 0.08373 -1.00506 2.15433 1.14286 -1.98093 -0.98073 1.12344 -3.11698 -3.08267 -0.97849 1.06427 1.11963 -3.05939 -1.01662 0.98428 3.12058 -1.11873 -1.11397 1.02233 3.06620 3.08800 -1.05889 0.98498 0.97563 3.10425 -1.13273 -1.12121 1.00741 3.05362 3.10050 -1.05407 0.99214 -0.97802 -3.10655 1.13041 -3.10352 1.05114 -0.99509 1.11739 -1.01114 -3.05736 -1.16934 0.92432 3.10004 0.98064 3.07431 -1.03316 2.99005 -1.19947 0.97625 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0.00009 0.00008 0.00009 0.00010 0.00009 0.00010 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00006 0.00005 0.00004 0.00003 0.00002 0.00001 0.00025 0.00039 0.00022 0.00027 0.00041 0.00023 0.00032 0.00046 0.00028 -0.00021 -0.00022 -0.00021 -0.00029 -0.00029 -0.00029 -0.00033 -0.00034 -0.00033 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00009 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00007 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 2.78007 1.88554 2.60793 2.83887 2.38042 2.93577 2.94561 2.90564 2.92026 2.08987 2.09116 2.91859 2.09232 2.09145 2.92433 2.09078 2.09212 2.92403 2.09238 2.09088 2.09179 2.09867 2.89596 2.91878 2.09336 2.09763 2.08707 2.08434 2.91970 2.09604 2.09487 2.92004 2.09830 2.09864 2.92128 2.09770 2.09808 2.91756 2.09631 2.09645 2.09098 2.08924 2.09087 1.86919 2.06267 1.88989 1.90129 1.87744 1.93281 1.94785 1.91306 1.93212 1.89750 1.89665 1.92663 1.92594 1.88393 1.93071 1.89684 1.90014 1.92377 1.92581 1.88564 1.94502 1.89623 1.90820 1.90872 1.92793 1.87617 1.94305 1.90955 1.89602 1.92826 1.90890 1.87657 1.93407 1.92074 1.91035 1.92089 1.91021 1.86632 2.17170 1.96722 2.14412 1.98767 1.90422 1.87338 1.91815 1.91531 1.86041 1.90345 1.88924 1.82740 1.95958 1.95378 1.92448 1.96738 1.91142 1.90757 1.91273 1.90414 1.85733 1.97601 1.90687 1.91000 1.90631 1.90643 1.85426 1.97643 1.90931 1.90811 1.90651 1.90610 1.85332 1.97195 1.90508 1.90524 1.91206 1.91149 1.85430 1.93754 1.94658 1.93705 1.88116 1.87743 1.88127 -2.21470 1.96521 -0.10717 0.04662 -3.07677 2.02010 -0.11659 -2.16937 -1.10141 1.01773 3.06405 0.98212 3.10126 -1.13561 3.11856 -1.04548 1.00084 1.09183 -3.07706 -1.02712 -0.98483 1.12946 -3.10378 -3.14142 -1.02713 1.02281 -3.07552 0.08394 -1.00486 2.15460 1.14287 -1.98086 -0.98080 1.12337 -3.11705 -3.08267 -0.97850 1.06426 1.11955 -3.05947 -1.01671 0.98439 3.12067 -1.11863 -1.11388 1.02241 3.06629 3.08810 -1.05880 0.98509 0.97559 3.10421 -1.13275 -1.12122 1.00740 3.05362 3.10045 -1.05411 0.99212 -0.97800 -3.10653 1.13042 -3.10346 1.05119 -0.99504 1.11742 -1.01112 -3.05735 -1.16909 0.92471 3.10026 0.98091 3.07472 -1.03292 2.99037 -1.19901 0.97653 3.13323 -1.01570 1.01270 0.99083 3.12509 -1.12970 -1.04962 1.08463 3.11303 -3.13534 -1.00672 1.01680 1.01432 -3.14024 -1.11672 -1.01286 1.11576 3.13928 3.12968 -1.02257 1.00014 1.00074 3.13168 -1.12880 -1.02047 1.11047 3.13318 3.13876 -1.01248 1.00743 1.00625 3.13820 -1.12507 -1.01377 1.11818 3.13809 1.04297 3.14112 -1.04411 -1.08505 1.01309 3.11105 -3.11240 -1.01425 1.08371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000006 0.001194 0.000290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.799418e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 28 10 12 10 5 6 10 7 18 19 8 20 21 9 22 23 9 24 25 26 27 12 13 29 30 31 32 14 33 34 15 35 36 16 37 38 17 39 40 41 42 43 1.4712 0.9978 1.38 1.5024 1.2596 1.5535 1.5588 1.5376 1.5453 1.1059 1.1066 1.5445 1.1072 1.1067 1.5475 1.1064 1.1071 1.5473 1.1072 1.1064 1.1069 1.1106 1.5325 1.5445 1.1078 1.11 1.1044 1.103 1.545 1.1092 1.1086 1.5452 1.1104 1.1106 1.5459 1.1101 1.1103 1.5439 1.1093 1.1094 1.1065 1.1056 1.1064 -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 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 A83 4 10 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 2 2 3 12 12 12 13 13 29 2 2 2 11 11 31 11 11 11 14 14 33 13 13 13 15 15 35 14 14 14 16 16 37 15 15 15 17 17 39 16 16 16 41 41 42 1 2 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 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 28 12 5 6 10 6 10 10 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 3 4 4 13 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 107.0851 118.179 108.2796 108.9298 107.5657 110.7467 111.6086 109.6121 110.7043 108.7207 108.6696 110.3879 110.348 107.9374 110.6238 108.6791 108.8689 110.2246 110.3405 108.0397 111.4417 108.6473 109.3326 109.3616 110.4614 107.4956 111.3293 109.4109 108.6332 110.4804 109.3717 107.5187 110.8139 110.0499 109.4554 110.0587 109.4476 106.9315 124.4297 112.7119 122.8499 113.8858 109.0987 107.3419 109.9034 109.7385 106.5908 109.0538 108.2395 104.7014 112.2812 111.9487 110.2658 112.7252 109.517 109.2961 109.59 109.0972 106.4165 113.2169 109.2563 109.4349 109.2234 109.2303 106.241 113.2427 109.3953 109.3265 109.2352 109.2109 106.187 112.9851 109.1531 109.1627 109.5521 109.5202 106.2431 111.0128 111.5311 110.9848 107.7822 107.5689 107.7881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 12 12 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 13 13 13 29 29 29 30 30 30 12 12 12 29 29 29 30 30 30 11 11 11 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 10 10 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 6 10 3 4 11 31 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 2 3 2 3 2 3 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 2 31 32 2 31 32 2 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 41 42 43 41 42 43 41 42 -126.8725 112.618 -6.1173 2.6829 -176.2785 115.7337 -6.6895 -124.3031 -63.1096 58.3108 175.5527 56.2617 177.6821 -65.076 178.6803 -59.8994 57.3426 62.5635 -176.2956 -58.8438 -56.4158 64.7251 -177.8231 -179.9908 -58.8499 58.6019 -176.2225 4.7972 -57.5857 123.434 65.4813 -113.499 -56.1919 64.3684 -178.5899 -176.6238 -56.0635 60.9782 64.1498 -175.2899 -58.2482 56.3952 178.7963 -64.0985 -63.8257 58.5754 175.6806 176.9291 -60.6698 56.4354 55.8995 177.8602 -64.9004 -64.2406 57.7201 174.9595 177.6455 -60.3938 56.8456 -56.0366 -177.9921 64.7679 -177.8188 60.2257 -57.0142 64.0215 -57.9341 -175.174 -66.9985 52.9597 177.6193 56.1867 176.145 -59.1955 171.3173 -68.7245 55.9351 179.5328 -58.1829 58.0355 56.787 179.0712 -64.7104 -60.1199 62.1644 178.3827 -179.64 -57.6787 58.2602 58.1168 -179.9219 -63.983 -58.0299 63.9314 179.8703 179.3169 -58.5882 57.3032 57.3373 179.4322 -64.6764 -58.4692 63.6257 179.5172 179.8424 -58.007 57.7255 57.6582 179.8088 -64.4587 -58.0795 64.0712 179.8037 59.7573 179.9724 -59.8241 -62.1694 58.0457 178.2492 -178.3265 -58.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,11,5,6,12,10,4,3,1,2/E:(7,8)(10,11)/CRV:13.3,15.1/rA:43OOO1CCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;;s2s11;s11;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.522872 0.000000 2.753738 2.266368 0.000000 1.427741 2.409513 2.464201 0.000000 2.354744 2.747730 3.659467 1.533909 0.000000 2.457545 3.193024 3.221280 1.539215 2.577670 0.000000 2.969934 4.201217 4.947769 2.532274 1.533059 2.976272 0.000000 3.033223 4.502310 4.632908 2.528690 2.974681 1.533455 2.522784 0.000000 3.595177 4.646418 5.350750 2.945915 2.536928 2.531402 1.534166 1.534622 0.000000 2.379558 1.364552 1.209249 1.555240 2.565885 2.494444 3.922025 3.873232 4.353543 0.000000 5.580998 2.435371 3.391998 4.499280 5.089856 4.693135 6.426224 6.130800 6.511967 3.223225 0.000000 4.757630 1.466338 2.744982 3.793704 4.176278 4.474423 5.650395 5.873604 6.079163 2.434964 1.524491 0.000000 5.724398 3.315600 3.204304 4.883496 5.840990 4.930658 7.142163 6.438860 7.137191 3.534738 1.533434 2.541607 0.000000 6.820668 4.554239 4.495532 5.917603 6.916078 5.599419 8.072058 7.008310 7.803823 4.768741 2.535795 3.897345 1.533543 0.000000 7.387752 5.676548 5.037883 6.713376 7.905017 6.333758 9.019140 7.713032 8.714160 5.591848 3.898477 5.071902 2.532478 1.534565 0.000000 8.643522 6.958186 6.459920 7.914428 9.089690 7.317260 10.094228 8.574100 9.606443 6.923332 5.073436 6.396789 3.899542 2.537655 1.535105 0.000000 9.443472 8.141056 7.301886 8.892760 10.180938 8.288090 11.155475 9.501019 10.662063 7.928302 6.394121 7.604892 5.066369 3.897521 2.533899 1.527110 0.000000 2.505674 3.019487 3.787318 2.167946 1.109013 3.516378 2.175097 3.949077 3.493120 2.847518 5.453404 4.286577 6.209587 7.439948 8.402196 9.685902 10.744219 0.000000 3.310084 2.355615 3.927711 2.167632 1.109389 2.919896 2.187470 3.460045 2.868813 2.729237 4.531260 3.696534 5.517558 6.534217 7.684763 8.817380 10.023124 1.778632 0.000000 3.395644 2.923552 3.509085 2.175062 2.906939 1.108770 3.428725 2.176574 2.830094 2.676752 4.060288 4.083487 4.469970 4.993416 5.908581 6.801845 7.913014 3.914920 2.815931 0.000000 2.694192 3.673050 3.052936 2.186561 3.525079 1.106531 3.966308 2.176527 3.490757 2.740690 4.799266 4.752425 4.683855 5.240329 5.730854 6.688331 7.517852 4.332876 3.921626 1.772726 0.000000 2.703768 4.834666 5.144594 2.834762 2.165519 3.384770 1.110177 2.792517 2.174691 4.292856 7.126001 6.273783 7.690176 8.673228 9.489566 10.607613 11.564033 2.453275 3.091145 4.100325 4.186854 0.000000 3.953133 4.762459 5.808808 3.487279 2.171953 3.983765 1.105420 3.486781 2.180401 4.724775 6.987086 6.145557 7.867300 8.813729 9.860538 10.928548 12.055326 2.530455 2.485995 4.264647 5.018729 1.774443 0.000000 4.035573 5.223409 5.350964 3.487901 3.989587 2.173409 3.486852 1.105454 2.181051 4.662740 6.527062 6.505700 6.755406 7.091454 7.736019 8.417596 9.316059 5.010153 4.311458 2.487280 2.515663 3.795351 4.334876 0.000000 2.760040 5.094212 4.819201 2.817463 3.363179 2.169282 2.784557 1.109481 2.173967 4.233379 6.842037 6.469543 7.010455 7.652526 8.209290 9.118971 9.918731 4.137132 4.108844 3.087766 2.480189 2.594085 3.792565 1.774854 0.000000 4.390553 5.746584 6.379117 3.961129 3.493454 3.489840 2.175462 2.175953 1.106043 5.421768 7.601201 7.181556 8.208797 8.818162 9.689552 10.518433 11.537712 4.327568 3.863811 3.826299 4.329244 2.497923 2.510975 2.506943 2.502816 0.000000 4.308767 4.496640 5.588896 3.342425 2.825385 2.810971 2.178215 2.178892 1.106444 4.504476 6.134085 5.840407 6.909175 7.473466 8.513007 9.326929 10.485900 3.849686 2.712096 2.658445 3.826183 3.093115 2.507607 2.513568 3.093055 1.768264 0.000000 0.986130 3.838533 2.463580 2.008326 3.244774 2.689834 3.885700 3.427367 4.298331 2.518534 5.586169 4.900205 5.461479 6.506263 6.883807 8.139881 8.816938 3.413553 4.099159 3.644128 2.507443 3.597611 4.906104 4.279859 3.065751 5.075190 4.991819 0.000000 5.467925 2.452925 3.697312 4.226581 4.755670 4.136647 5.932485 5.470206 5.811726 3.260279 1.110278 2.158194 2.180822 2.726060 4.170777 5.150409 6.546506 5.319539 4.111008 3.317770 4.341312 6.723282 6.481979 5.753775 6.297368 6.867967 5.321192 5.552364 0.000000 6.625108 3.306110 4.423862 5.518995 5.952423 5.726068 7.288952 7.118262 7.389924 4.254815 1.107981 2.164786 2.176504 2.816761 4.225189 5.247281 6.619631 6.262487 5.272789 5.013638 5.875894 8.047793 7.746458 7.481243 7.878690 8.466968 6.910247 6.664965 1.765820 0.000000 4.741944 2.103811 2.435464 4.072340 4.607699 4.921337 6.123609 6.358064 6.679630 2.569497 2.211250 1.104319 2.640508 4.150590 5.068495 6.511897 7.567326 4.529221 4.348703 4.736074 5.045790 6.586372 6.678341 7.054168 6.798375 7.775412 6.592458 4.748824 3.059505 2.794213 0.000000 5.370501 1.995810 3.695592 4.366545 4.372492 5.146255 5.824828 6.419848 6.372912 3.208576 2.203920 1.104660 3.474787 4.714180 5.986046 7.243525 8.511424 4.365968 3.717151 4.695380 5.592636 6.524921 6.128970 7.087437 7.065272 7.447725 6.038989 5.664762 2.699715 2.390638 1.815699 0.000000 6.225120 3.871026 3.520643 5.540267 6.474802 5.793320 7.860519 7.323087 8.006355 4.065590 2.176225 2.828124 1.107294 2.177144 2.760305 4.193147 5.183828 6.681061 6.195682 5.438450 5.518515 8.343152 8.566875 7.715953 7.811496 9.091107 7.834065 5.909667 3.096514 2.504245 2.544485 3.670291 0.000000 4.835370 3.071181 2.347005 4.143789 5.298291 4.175132 6.543535 5.692714 6.536088 2.862092 2.176657 2.726952 1.111285 2.183026 2.771517 4.199034 5.192120 5.683808 5.170643 3.916328 3.788433 6.976813 7.369864 6.045649 6.149055 7.587317 6.459086 4.468827 2.588955 3.093976 2.681839 3.805558 1.762104 0.000000 6.638687 4.513072 4.652257 5.633798 6.604555 5.065964 7.613393 6.363843 7.163556 4.720921 2.772546 4.157704 2.176112 1.107036 2.175160 2.765781 4.188238 7.271092 6.194792 4.350337 4.741913 8.265099 8.353942 6.319513 7.086005 8.128144 6.769264 6.383676 2.498589 3.173003 4.619955 4.948585 3.094366 2.545284 0.000000 7.711074 5.087713 5.343243 6.727479 7.578239 6.465841 8.768793 7.856865 8.524715 5.533563 2.767298 4.220016 2.176804 1.106962 2.175730 2.771012 4.191956 8.071548 7.068595 5.758631 6.215124 9.445555 9.423123 7.933740 8.570250 9.545703 8.088947 7.466334 3.016337 2.592608 4.538782 4.838179 2.546466 3.100420 1.766329 0.000000 7.790904 6.021196 5.253424 7.211958 8.389182 7.032741 9.603231 8.471629 9.444114 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0.72419 0.61041 0.88378 0.89797 0.88141 0.09576 0.15130 0.13150 1.17430 0.81423 0.72527 0.60631 0.88144 0.89948 0.87921 0.09349 0.15771 0.13017 1.17429 0.81427 0.72510 0.59812 0.87934 0.89961 0.88136 0.10269 0.16491 0.11912 1.17423 0.81434 0.72644 0.67290 0.90779 0.92089 0.89022 0.20301 0.23138 0.16793 0.51096 0.26553 0.50938 0.26223 0.51168 0.27279 0.51403 0.26467 0.51071 0.26628 0.51581 0.28844 0.51549 0.28574 0.51102 0.27688 0.51588 0.27919 0.51491 0.29128 0.48390 0.16715 0.50919 0.26981 0.51309 0.27601 0.51059 0.25855 0.51612 0.26314 0.51494 0.28547 0.51049 0.24823 0.51492 0.29574 0.51527 0.29650 0.51473 0.29318 0.51444 0.28942 0.51516 0.28853 0.51510 0.28901 0.51503 0.27105 0.51577 0.26639 0.51508 0.27118 1.4514 0.5227 1.9657 2.4987 -110.1208 -101.3983 -106.7636 -3.6385 -1.3873 -4.5022 -4.0266 4.6959 -0.6693 -3.6385 -1.3873 -4.5022 -75.7965 -62.0248 2.8758 -27.4777 -20.3825 22.2952 -28.4210 -13.6048 8.7135 1.0390 -7743.5687 -1365.2161 -715.8452 211.5310 256.7771 248.3713 77.2635 303.8319 67.6093 -1487.4384 -1431.7247 -353.9865 34.7588 98.2277 72.9090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,11,5,6,12,10,4,3,1,2/E:(7,8)(10,11)/CRV:13.3,15.1/rA:43OOO1CCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;;s2s11;s11;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.670674 0.000000 2.689028 2.336010 0.000000 1.471202 2.430525 2.460153 0.000000 2.451847 2.952743 3.562469 1.553508 0.000000 2.466180 2.992036 3.470611 1.558753 2.560996 0.000000 2.962209 4.377517 4.865076 2.549302 1.545333 2.984462 0.000000 2.971340 4.404393 4.796772 2.551661 2.985882 1.544451 2.547669 0.000000 3.557823 4.718118 5.446012 2.989000 2.555610 2.553039 1.547489 1.547328 0.000000 2.427804 1.380038 1.259649 1.537643 2.556777 2.530422 3.920882 3.902971 4.407903 0.000000 5.805631 2.471608 3.862908 4.674841 5.373596 4.697570 6.701538 6.176299 6.725910 3.486220 0.000000 4.901623 1.502391 2.816735 3.835905 4.384061 4.349232 5.853689 5.828001 6.207849 2.473838 1.532460 0.000000 5.592600 3.075293 3.800379 4.668542 5.729650 4.395135 6.915808 5.864294 6.742750 3.613064 1.544541 2.578926 0.000000 6.912903 4.465677 5.312916 5.972234 7.010875 5.401360 8.071431 6.729335 7.669054 5.080658 2.572267 3.951728 1.545047 0.000000 7.218120 5.475382 5.873558 6.505011 7.733561 5.752288 8.646106 6.941094 8.104856 5.782022 3.957221 5.158850 2.580150 1.545215 0.000000 8.671430 6.862167 7.412327 7.922384 9.093067 7.035251 9.928680 8.097708 9.247386 7.267413 5.153419 6.499856 3.963439 2.581228 1.545880 0.000000 9.277324 7.982121 8.232442 8.717238 9.995832 7.746615 10.713004 8.664532 9.949548 8.185820 6.496685 7.735053 5.156438 3.960003 2.576307 1.543907 0.000000 2.669787 3.285846 3.526798 2.176987 1.105915 3.511072 2.191313 3.980710 3.515958 2.786230 5.748485 4.530927 6.225892 7.613670 8.391532 9.807993 10.733465 0.000000 3.403507 2.602919 3.930072 2.176819 1.106594 2.826137 2.191312 3.397139 2.842015 2.765135 4.863600 3.974189 5.433544 6.631563 7.518265 8.805099 9.831841 1.789247 0.000000 3.415425 2.652430 3.848745 2.181991 2.824740 1.107204 3.391196 2.189415 2.834781 2.743844 4.083148 3.938805 3.954057 4.839987 5.387617 6.585156 7.455107 3.827068 2.638776 0.000000 2.693765 3.344133 3.367585 2.184134 3.511990 1.106749 3.981515 2.190557 3.514459 2.744569 4.636334 4.471911 3.982958 4.910864 5.015329 6.322354 6.900031 4.336939 3.827930 1.791576 0.000000 2.628836 4.971222 4.948968 2.808383 2.169220 3.385370 1.106394 2.817992 2.180384 4.229541 7.340535 6.420960 7.423961 8.632383 9.081041 10.410307 11.085661 2.485665 3.091851 4.062407 4.199241 0.000000 3.961004 5.007092 5.693798 3.506456 2.178640 3.988188 1.107099 3.512489 2.195038 4.727113 7.325669 6.426317 7.712834 8.859038 9.538906 10.792244 11.643139 2.528224 2.510288 4.216010 5.029988 1.785009 0.000000 3.972721 5.049581 5.594947 3.510558 3.991381 2.178985 3.512858 1.107244 2.195249 4.703296 6.489994 6.388624 6.042332 6.671423 6.746757 7.745788 8.223793 5.030853 4.225413 2.511280 2.526384 3.831737 4.362047 0.000000 2.635481 4.992635 4.875667 2.806974 3.382413 2.168306 2.816285 1.106449 2.180414 4.208756 6.844587 6.393611 6.417020 7.344116 7.412307 8.614097 9.044536 4.192941 4.063652 3.090753 2.486701 2.634607 3.830971 1.785435 0.000000 4.308353 5.823554 6.440398 3.989503 3.514119 3.512085 2.189648 2.189619 1.106930 5.460173 7.810048 7.314407 7.773426 8.635952 8.980456 10.061996 10.673378 4.355707 3.852613 3.845732 4.354851 2.504589 2.538909 2.538175 2.506129 0.000000 4.313493 4.584452 5.771825 3.408431 2.837150 2.833129 2.184704 2.184461 1.110572 4.606492 6.396494 6.008904 6.552556 7.370055 7.934682 8.989524 9.801570 3.851011 2.674307 2.664242 3.846978 3.095365 2.508919 2.510082 3.095429 1.781767 0.000000 0.997778 3.661779 2.062780 2.005625 3.137464 3.052581 3.890898 3.820218 4.515991 2.289988 5.604507 4.656068 5.327276 6.706702 6.979294 8.480837 9.066889 3.153119 3.993582 3.927708 3.009892 3.563812 4.842384 4.745219 3.479839 5.297115 5.204067 0.000000 6.104895 2.673568 4.543747 4.812941 5.309160 4.638382 6.522840 5.994004 6.405654 3.885660 1.107763 2.164826 2.185796 2.798694 4.243871 5.263387 6.670910 5.810614 4.623684 3.811242 4.737455 7.290866 7.060698 6.209449 6.802732 7.462091 5.910568 6.078230 0.000000 6.778472 3.413868 4.607887 5.699637 6.347957 5.800605 7.725157 7.285078 7.808142 4.410248 1.110025 2.143519 2.185363 2.823248 4.263169 5.297886 6.699006 6.621828 5.808276 5.189094 5.706366 8.362053 8.302326 7.593432 7.940147 8.896259 7.451107 6.492725 1.778062 0.000000 4.811433 2.124998 2.316740 4.033572 4.762008 4.728169 6.256660 6.230499 6.728984 2.508830 2.202639 1.104428 2.817628 4.272640 5.298016 6.714301 7.840049 4.749672 4.580230 4.548701 4.690414 6.658290 6.896619 6.858031 6.629426 7.820946 6.689614 4.350813 3.102890 2.566932 0.000000 5.524765 2.077216 3.571271 4.409389 4.601951 5.054950 6.092631 6.440406 6.580346 3.163096 2.197399 1.102978 3.540302 4.765473 6.091893 7.345719 8.657006 4.608609 4.040151 4.567679 5.350557 6.734202 6.491679 7.045501 7.058059 7.677714 6.287769 5.341424 2.523613 2.476547 1.811134 0.000000 5.614248 3.478398 3.525776 4.924965 6.107188 4.862614 7.350084 6.358890 7.314891 3.718619 2.181875 2.817997 1.109178 2.183262 2.814621 4.260604 5.282459 6.466975 5.962446 4.639720 4.322642 7.726753 8.193777 6.625855 6.753122 8.343584 7.261361 5.160785 3.099959 2.531514 2.606066 3.821722 0.000000 4.739837 2.725390 3.398942 3.827640 4.987805 3.363796 6.045724 4.802158 5.771907 3.037742 2.178559 2.813137 1.108561 2.176425 2.805954 4.244458 5.269008 5.600292 4.790689 2.999933 2.895507 6.520866 6.906764 4.962958 5.342072 6.772792 5.652852 4.586583 2.546251 3.097812 3.108315 3.836666 1.776005 0.000000 7.147680 4.566687 5.813406 6.062461 6.943399 5.329806 7.904015 6.541539 7.369277 5.347142 2.796630 4.229394 2.179833 1.110372 2.179554 2.804297 4.245774 7.643652 6.440402 4.592952 4.986799 8.570246 8.622071 6.378018 7.284350 8.301838 6.932710 7.090460 2.564700 3.149883 4.792352 4.918271 3.097465 2.530187 0.000000 7.763084 5.060090 5.896958 6.816277 7.794685 6.388102 8.948839 7.761860 8.637244 5.769442 2.804097 4.240398 2.182283 1.110555 2.179779 2.813352 4.250165 8.308670 7.361557 5.803356 5.935084 9.527873 9.691537 7.746393 8.379838 9.631976 8.302064 7.482861 3.118334 2.598666 4.491237 4.914548 2.540984 3.094221 1.776518 0.000000 7.249310 5.724042 5.713408 6.705488 8.031461 6.129620 9.011331 7.376068 8.599584 5.862336 4.254349 5.293132 2.815659 2.181547 1.110058 2.180057 2.801312 8.586542 7.922405 5.920946 5.301300 9.344685 9.945934 7.284858 7.717843 9.490957 8.541505 6.867373 4.786301 4.455622 5.199605 6.269939 2.594348 3.139990 3.096280 2.533198 0.000000 6.570144 5.281435 5.611452 5.923307 7.195587 5.003992 7.962554 6.066961 7.314475 5.432840 4.242922 5.274549 2.804596 2.180806 1.110259 2.179891 2.804319 7.931599 7.063857 4.730016 4.197866 8.352707 8.895777 5.798802 6.498663 8.127630 7.209009 6.420831 4.441522 4.793760 5.450323 6.264500 3.130041 2.573058 2.539223 3.096060 1.775402 0.000000 8.848445 6.919936 7.769694 7.979854 9.030551 6.969447 9.781826 7.930833 8.989096 7.446572 5.264372 6.665968 4.245853 2.808187 2.178441 1.109318 2.181875 9.820853 8.652202 6.395508 6.370454 10.347153 10.587590 7.483285 8.551328 9.765308 8.624062 8.776598 5.138349 5.476586 7.050029 7.440038 4.788701 4.428407 2.573701 3.138729 3.093753 2.532375 0.000000 9.364421 7.261852 7.843730 8.576289 9.708903 7.816928 10.652435 8.972162 10.062100 7.764986 5.270863 6.678636 4.251663 2.806166 2.178626 1.109397 2.181523 10.356194 9.364803 7.319485 7.146512 11.163265 11.483159 8.686029 9.511701 10.925906 9.764286 9.109224 5.435744 5.179875 6.856682 7.442010 4.456498 4.779392 3.120990 2.581243 2.535460 3.093867 1.774773 0.000000 8.824705 7.892750 8.091607 8.334503 9.627029 7.248552 10.208548 8.018058 9.353252 7.986680 6.713576 7.854163 5.313232 4.284304 2.843431 2.198440 1.106504 10.420215 9.529390 7.033841 6.371606 10.536823 11.161075 7.499090 8.348897 10.000623 9.259057 8.687223 6.835179 7.085022 7.986033 8.819744 5.498411 5.191533 4.473215 4.815975 3.162439 2.618555 2.548818 3.108357 0.000000 10.333845 8.944168 9.302821 9.734118 10.970569 8.712285 11.658009 9.576046 10.830410 9.218613 7.350017 8.662062 6.096267 4.779349 3.539727 2.204282 1.105583 11.734875 10.756978 8.363279 7.900290 12.065358 12.563596 9.065690 9.990817 11.523729 10.626097 10.150301 7.444616 7.479581 8.814036 9.536994 6.273365 6.256795 4.931978 4.939614 3.818424 3.820245 2.529647 2.529607 1.787141 0.000000 9.345404 8.195807 8.163376 8.910729 10.269806 8.071612 11.050523 9.055447 10.394732 8.286212 6.718277 7.864712 5.317689 4.282530 2.843495 2.198039 1.106441 10.929253 10.184453 7.888172 7.152274 11.344186 12.018943 8.706608 9.336126 11.143360 10.335480 9.025568 7.062265 6.856328 7.814709 8.821036 5.209845 5.495703 4.810329 4.469906 2.615514 3.168010 3.108267 2.547422 1.785405 1.787157 0.000000 0.6345126 0.1841902 0.1614309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 212 212 212 212 MxSgAt= 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 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= 10387 LenP2D= 32508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.61D-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= 216 216 216 216 216 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -773.259253896209 -773.432557610270 -0.173303714061 -773.631567352781 -0.199009742511 -772.540439854813 1.091127497968 -773.616602827718 -1.076162972905 -773.744620162808 -0.128017335091 -773.745253082546 -0.000632919738 -773.745565637419 -0.000312554873 -773.745605367152 -0.000039729733 -773.745912299961 -0.000306932809 -773.745912714732 -0.000000414771 -773.745912699839 0.000000014892 -773.745913094833 -0.000000394994 -773.745913128731 -0.000000033897 -773.745913129809 -0.000000001078 -773.745913129930 -0.000000000121 -773.745913129934 -0.000000000005 -773.745913130 17 7.704560038907e+02 -4.362265563365e+03 1.538996440956e+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. 5.71010485e-01 2.05648673e-01 7.73360468e-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 8 8 8 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 1 -0.019793438 0.004036217 -0.023172141 -0.011026190 0.003974221 0.012436367 0.031907709 -0.013468448 -0.060150278 0.016173480 -0.016363164 0.004938891 -0.000674735 -0.004538928 0.010292331 0.004342987 0.005964446 0.004978835 -0.008283437 -0.001049907 -0.001563402 0.000138593 0.007543180 -0.003100681 -0.005370766 0.005363223 0.001369797 -0.038038252 0.020014229 0.045260700 0.004714739 -0.003601102 0.002431514 -0.003269209 -0.008487590 0.012102047 -0.001035435 0.004756805 -0.001479439 -0.001100277 -0.003215494 -0.004576501 0.001724985 0.002591386 0.004196615 0.000747255 0.000276342 -0.000560085 0.005006245 0.003427256 -0.000259068 0.003094830 0.001745770 -0.001216199 -0.001187242 0.002328299 -0.002977720 -0.001382578 -0.000133836 0.000860521 0.000552785 -0.002174421 -0.001976488 0.001606112 0.000878127 0.001140834 -0.000288594 -0.000884417 0.001224656 0.001261915 0.000913067 0.000241531 -0.000280561 -0.000988511 0.001269761 -0.000677225 0.000758646 -0.000265599 0.002156897 -0.000902710 0.001680706 0.005112228 -0.000771482 -0.001551901 -0.001289515 -0.002007563 -0.000649368 0.001265117 -0.001087436 -0.000543502 0.002387640 -0.000488048 0.000408796 0.004946739 -0.002924824 -0.001101624 0.000998780 -0.001380437 0.000832739 0.002935981 -0.000383432 0.003335954 -0.001344268 0.001729104 -0.000287925 0.001647658 -0.001491348 0.001001981 0.001241613 -0.001663061 0.000554667 -0.001079751 0.001618826 -0.000191256 -0.001410002 0.000604659 0.000064349 -0.000008305 -0.001408176 0.000603009 -0.004284881 0.002844525 -0.004468284 0.005760094 0.004236480 0.000739920 0.002100279 -0.006190475 -0.001875060 0.060150278 0.009497449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.760907998350 -773.760937232653 -0.000029234304 -773.760937387207 -0.000000154553 -773.760937420806 -0.000000033599 -773.760937448187 -0.000000027381 -773.760937452418 -0.000000004231 -773.760937452578 -0.000000000161 -773.760937452610 -0.000000000032 -773.760937453 8 7.697662906781e+02 -4.340336228613e+03 1.528371339310e+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 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 -18.815905 -18.772639 -18.746026 -10.033320 -9.966737 -9.960562 -9.907300 -9.894961 -9.893346 -9.891714 -9.890934 -9.889244 -9.887928 -9.883472 -9.883080 -9.881974 -9.879736 -1.018389 -0.945261 -0.914866 -0.747848 -0.736510 -0.712660 -0.682208 -0.666791 -0.661750 -0.619504 -0.578526 -0.551199 -0.546901 -0.525188 -0.514265 -0.504706 -0.492845 -0.478656 -0.433032 -0.425736 -0.424032 -0.409773 -0.401596 -0.397251 -0.392742 -0.386244 -0.375055 -0.368662 -0.357527 -0.351917 -0.344900 -0.335546 -0.332931 -0.326744 -0.323447 -0.315563 -0.306346 -0.297781 -0.297138 -0.290201 -0.285502 -0.282934 -0.276674 -0.275121 -0.269646 -0.264428 -0.262158 -0.258813 -0.237356 -0.209152 -0.054198 0.036311 0.058856 0.077920 0.082895 0.090684 0.100389 0.105302 0.112349 0.117044 0.119255 0.123728 0.127224 0.134534 0.139696 0.140435 0.143231 0.149565 0.151573 0.161690 0.165322 0.168329 0.174181 0.177925 0.179199 0.181288 0.183674 0.187433 0.192369 0.199350 0.201147 0.204470 0.209372 0.210811 0.215601 0.217880 0.221136 0.226557 0.232852 0.239857 0.246990 0.247886 0.259430 0.272646 0.279828 0.286892 0.287950 0.296054 0.298981 0.307690 0.309323 0.312763 0.317196 0.324250 0.334865 0.348246 0.353133 0.355733 0.361350 0.366749 0.373025 0.375536 0.387791 0.407478 0.421718 0.424493 0.431618 0.438626 0.448833 0.459563 0.464274 0.470500 0.486858 0.490391 0.494018 0.499551 0.512036 0.521333 0.529656 0.540138 0.554841 0.583014 0.610462 0.639398 0.686031 0.695383 0.710413 0.772612 0.783269 0.791425 0.813064 0.824339 0.844840 0.847203 0.867891 0.882644 0.893966 0.913110 0.930028 0.947276 0.960472 0.962372 0.971010 0.981784 0.992855 0.996421 1.004005 1.015888 1.024511 1.042231 1.075788 1.083793 1.084954 1.099433 1.106932 1.120429 1.127541 1.136996 1.152535 1.157088 1.171689 1.180645 1.187708 1.193670 1.204984 1.209328 1.223744 1.253633 1.269825 1.278903 1.368695 1.377763 1.421367 1.462102 1.501354 1.664791 1.762966 1.798153 22.396085 22.474498 22.535962 22.554035 22.585718 22.601194 22.623665 22.627536 22.653413 22.668040 22.672931 22.680003 22.684662 22.692647 41.510214 41.535186 41.583942 29.115428 29.117202 29.117709 15.955083 15.959232 15.958588 15.957353 15.957825 15.956839 15.958077 15.956903 15.958972 15.958261 15.958742 15.957858 15.958031 15.957718 2.475221 2.699212 2.615473 1.457449 1.378697 1.403697 1.494079 1.400217 1.505677 1.528270 1.565529 1.539956 1.360161 1.392765 1.218555 1.611761 1.346619 1.463119 1.359151 0.944229 1.438884 1.747856 1.177632 1.056907 1.123408 1.196596 1.240493 1.178941 1.136160 1.208638 1.317813 1.399589 1.278191 1.246740 1.412167 1.277311 1.413298 1.308290 1.342362 1.675590 1.129716 1.200870 1.627427 1.076680 1.727696 1.419048 1.552781 2.039889 2.194263 2.218249 2.338121 2.165999 1.626549 0.993823 1.240025 1.052344 1.075698 1.090931 1.173050 1.200847 1.265397 1.199626 1.282031 1.068831 1.366547 1.265426 1.133181 1.047159 1.076761 1.312329 1.579318 1.356765 1.185290 1.026205 1.321646 1.351019 1.403220 1.361867 1.253349 1.455204 1.295218 1.204356 1.462860 1.460793 1.330828 1.395417 1.249599 1.485507 1.457163 1.441900 1.477195 1.270789 1.496076 1.576965 1.513046 1.473892 1.494693 1.663788 1.284542 1.333336 1.465346 1.766315 1.753873 1.677573 1.668582 1.745417 1.737629 1.587806 1.698319 1.535991 1.633698 1.512421 1.882510 1.542089 2.395334 2.121595 2.493311 1.856244 2.438149 2.161377 2.205865 2.201107 2.774868 2.381439 2.625465 2.298033 2.241455 1.510898 2.122433 2.128941 2.031794 1.999085 2.324274 2.138548 2.372355 1.917624 1.715577 2.250432 2.358696 2.476626 2.633669 2.578460 2.695515 3.002345 2.770096 2.937907 2.905443 2.805192 2.753045 3.101000 3.039950 3.041439 2.970221 2.987567 2.875666 2.809828 3.049365 3.084322 2.973547 2.961208 2.867498 2.575611 2.596926 2.724109 2.639038 2.642561 2.661456 2.599688 2.598088 2.583578 2.734611 2.628408 2.739156 2.700485 2.732630 2.745881 2.690319 2.799540 2.755869 2.705907 2.717531 2.967388 3.261301 2.892840 2.807141 5.102383 5.266875 5.218495 57.410116 57.413785 57.410235 57.416540 57.409212 57.413373 57.401824 57.405937 57.385528 57.381357 57.377214 57.369919 57.376655 57.385021 105.848973 105.842002 105.843428 7.697662906781D+02 PT5097S Fri Dec 1 16:26:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 H -0.456450 -0.237917 -0.220819 0.241861 -0.471771 -0.515402 -0.402418 -0.381505 -0.396422 0.151312 -0.401677 -0.318441 -0.389951 -0.364809 -0.361606 -0.358797 -0.709110 0.223510 0.228387 0.215527 0.221307 0.223011 0.195746 0.198761 0.212100 0.204935 0.193809 0.348952 0.221003 0.210900 0.230860 0.220737 0.199583 0.241278 0.189339 0.188239 0.192088 0.196140 0.196307 0.195893 0.213921 0.217844 0.213746 0.00000 -9.96056 -9.90730 -9.89496 -9.89335 -9.89171 -9.89093 -9.88924 -9.88793 -9.88347 -9.88308 -9.88197 -9.87974 -1.01839 -0.94526 -0.91487 -0.74785 -0.73651 -0.71266 -0.68221 -0.66679 -0.66175 -0.61950 -0.57853 -0.55120 -0.54690 -0.52519 -0.51427 -0.50471 -0.49284 -0.47866 -0.43303 -0.42574 -0.42403 -0.40977 -0.40160 -0.39725 -0.39274 -0.38624 -0.37505 -0.36866 -0.35753 -0.35192 -0.34490 -0.33555 -0.33293 -0.32674 -0.32345 -0.31556 -0.30635 -0.29778 -0.29714 -0.29020 -0.28550 -0.28293 -0.27667 -0.27512 -0.26965 -0.26443 -0.26216 -0.25881 -0.23736 -0.20915 -0.05420 0.03631 0.05886 0.07792 0.08290 0.09068 0.10039 0.10530 0.11235 0.11704 0.11925 0.12373 0.12722 0.13453 0.13970 0.14043 0.14323 0.14957 0.15157 0.16169 0.16532 0.16833 0.17418 0.17792 0.17920 0.18129 0.18367 0.18743 0.19237 0.19935 0.20115 0.20447 0.20937 0.21081 0.21560 0.21788 0.22114 0.22656 0.23285 0.23986 0.24699 0.24789 0.25943 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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 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|43 H 1S|2S 1.13234 0.85944 0.94038 0.93387 1.23643 1.20096 1.00390 0.47422 0.42554 0.28126 1.13238 0.85929 0.94855 0.90084 1.13639 1.16369 1.12002 0.34295 0.37168 0.28468 1.13253 0.85917 0.97250 0.86710 1.13775 1.12118 1.11849 0.40881 0.33263 0.31540 1.17447 0.81382 0.73935 0.54920 0.86256 0.88318 0.76403 0.02651 -0.02144 -0.03030 1.17429 0.81419 0.72490 0.63698 0.87039 0.90365 0.88750 0.11808 0.15720 0.16598 1.17430 0.81417 0.72505 0.63785 0.88584 0.84284 0.92911 0.16156 0.06036 0.22506 1.17428 0.81425 0.72258 0.63132 0.88288 0.84445 0.93177 0.15204 0.04515 0.19460 1.17429 0.81424 0.72253 0.63247 0.87708 0.87540 0.90632 0.10643 0.12558 0.15732 1.17431 0.81428 0.72360 0.61870 0.87932 0.88525 0.88721 0.11634 0.13774 0.15720 1.17464 0.81376 0.80437 0.27336 0.78976 0.85951 0.78484 0.14923 0.10831 0.08976 1.17429 0.81422 0.72609 0.61376 0.86124 0.90660 0.89667 0.06328 0.16824 0.15007 1.17444 0.81409 0.74661 0.65186 0.80482 0.78843 0.98027 0.06940 0.10368 0.17732 1.17429 0.81421 0.72300 0.62618 0.87851 0.90422 0.87580 0.08699 0.15397 0.12158 1.17431 0.81421 0.72327 0.62263 0.87110 0.89929 0.88197 0.09200 0.14599 0.13694 1.17432 0.81424 0.72475 0.61339 0.87476 0.89817 0.87732 0.08943 0.15307 0.13456 1.17431 0.81428 0.72463 0.60657 0.87120 0.89802 0.87978 0.10942 0.15127 0.12496 1.17426 0.81436 0.72487 0.68476 0.90985 0.90496 0.88435 0.21632 0.21036 0.17114 0.51349 0.27337 0.51176 0.27157 0.51171 0.27557 0.51373 0.27723 0.51097 0.25981 0.51474 0.29290 0.51462 0.29321 0.51072 0.26123 0.51525 0.28167 0.51373 0.29769 0.47189 0.16455 0.51158 0.27197 0.50994 0.28935 0.50764 0.25021 0.51524 0.25843 0.51278 0.28641 0.51437 0.27779 0.51325 0.29864 0.51335 0.30115 0.51328 0.29655 0.51316 0.29840 0.51415 0.29109 0.51410 0.29167 0.51081 0.27862 0.51134 0.27285 0.51085 0.27853 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 O O O 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 H -0.488356 -0.260474 -0.265552 0.238612 -0.453164 -0.456147 -0.393319 -0.391649 -0.393948 0.152465 -0.374464 -0.310933 -0.358757 -0.361713 -0.354001 -0.354440 -0.695229 0.213133 0.216668 0.212725 0.209036 0.229216 0.192357 0.192170 0.228052 0.203077 0.188584 0.363564 0.216457 0.200709 0.242151 0.226330 0.200809 0.207832 0.188103 0.185506 0.190165 0.188441 0.194760 0.194229 0.210564 0.215812 0.210623 0.00000 9.08507391e-01 -1.44335897e-01 1.00760886e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3092 -0.3669 2.5611 3.4679 -107.7775 -103.2207 -108.1232 -2.6735 -3.6350 -3.6117 -1.4037 3.1531 -1.7494 -2.6735 -3.6350 -3.6117 -61.9069 -45.3450 7.0846 -20.6820 -20.5978 18.9485 -20.2104 -17.9809 16.1692 -1.4847 -7218.5600 -1650.6056 -718.1758 107.5905 138.6781 100.4050 90.6100 188.3535 140.3349 -1458.5415 -1353.4821 -401.2043 65.7266 68.1666 42.2982 0 -773.7609375 6.818E-9 1.516E-5 -1.0436025,2.3442662,-1.3006636,-1.987681,-2.7025264,-2.6852399 C01 [X(C14H26O3)] 0.9085074 -0.1443359 1.0076089 @ 0.000018717 -0.000013118 0.000025093 0.000051866 -0.000050195 0.000021836 0.000004713 -0.000017728 -0.000017149 0.000002088 -0.000006421 -0.000059454 -0.000006126 0.000002022 0.000022379 0.000007412 -0.000001344 0.000003937 -0.000001222 0.000007069 -0.000008949 -0.000001262 0.000003551 -0.000015083 0.000003707 0.000008625 -0.000011085 -0.000041289 0.000044016 0.000027788 0.000008425 -0.000000265 0.000019089 -0.000063227 0.000059719 -0.000003380 0.000003629 0.000004784 0.000003025 -0.000002884 -0.000004277 0.000011271 0.000000756 -0.000004307 -0.000000976 0.000000678 -0.000006452 0.000005818 0.000006143 -0.000011010 -0.000004289 0.000000503 0.000009191 -0.000003119 -0.000001524 0.000013815 0.000000174 0.000002916 0.000006905 -0.000001962 0.000001329 -0.000003884 -0.000004103 0.000004470 0.000002444 -0.000008045 -0.000000620 0.000009138 -0.000008675 0.000005893 -0.000002463 -0.000014818 0.000003238 -0.000003494 -0.000011575 0.000002999 0.000006504 -0.000018659 -0.000000099 0.000008834 -0.000016492 -0.000004184 -0.000007734 -0.000019245 -0.000000625 0.000010545 0.000005811 -0.000010428 0.000002738 0.000010378 0.000005126 -0.000002343 0.000015442 -0.000000891 0.000008101 0.000017217 -0.000002959 -0.000003228 0.000010027 -0.000001563 -0.000003808 0.000002817 -0.000001737 0.000002902 0.000001874 -0.000004719 0.000000037 0.000010366 0.000001183 -0.000009162 0.000007471 0.000003304 -0.000007546 -0.000000375 0.000000240 -0.000003475 -0.000000219 -0.000001707 -0.000005599 0.000005312 0.000005579 -0.000015716 -0.000002513 -0.000000195 -0.000013275 -0.000000952 0.000002346 -0.000014095 0.000003992 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,11,5,6,12,10,4,3,1,2/E:(7,8)(10,11)/CRV:13.3,15.1/rA:43OOO1CCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;;s2s11;s11;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000221700 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,11,5,6,12,10,4,3,1,2/E:(7,8)(10,11)/CRV:13.3,15.1/rA:43OOO1CCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;;s2s11;s11;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25759.inp" -scrdir="/scratch/" chk=000221700-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 000221700 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000475 0.000106 0.077442 0.026389 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.417051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.4376479838 222 512 222 67 67 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,11,5,6,12,10,4,3,1,2/E:(7,8)(10,11)/CRV:13.3,15.1/rA:43OOO1CCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;;s2s11;s11;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.670674 0.000000 2.689028 2.336011 0.000000 1.471202 2.430525 2.460153 0.000000 2.451847 2.952744 3.562468 1.553508 0.000000 2.466181 2.992036 3.470611 1.558753 2.560996 0.000000 2.962209 4.377517 4.865076 2.549302 1.545333 2.984462 0.000000 2.971340 4.404394 4.796772 2.551661 2.985882 1.544452 2.547669 0.000000 3.557823 4.718118 5.446012 2.989000 2.555610 2.553039 1.547489 1.547328 0.000000 2.427804 1.380038 1.259650 1.537642 2.556777 2.530421 3.920882 3.902971 4.407903 0.000000 5.805631 2.471608 3.862908 4.674841 5.373596 4.697570 6.701538 6.176300 6.725909 3.486220 0.000000 4.901623 1.502391 2.816735 3.835905 4.384061 4.349231 5.853689 5.828002 6.207849 2.473838 1.532460 0.000000 5.592600 3.075293 3.800379 4.668542 5.729651 4.395134 6.915808 5.864294 6.742750 3.613065 1.544542 2.578927 0.000000 6.912902 4.465677 5.312916 5.972234 7.010876 5.401359 8.071430 6.729335 7.669053 5.080658 2.572267 3.951728 1.545047 0.000000 7.218120 5.475381 5.873558 6.505010 7.733561 5.752288 8.646106 6.941094 8.104855 5.782022 3.957220 5.158850 2.580149 1.545214 0.000000 8.671430 6.862167 7.412328 7.922384 9.093068 7.035250 9.928680 8.097708 9.247386 7.267413 5.153419 6.499856 3.963439 2.581228 1.545881 0.000000 9.277324 7.982121 8.232443 8.717238 9.995832 7.746615 10.713004 8.664532 9.949548 8.185820 6.496685 7.735053 5.156437 3.960003 2.576308 1.543907 0.000000 2.669787 3.285847 3.526798 2.176987 1.105915 3.511072 2.191313 3.980710 3.515958 2.786230 5.748485 4.530927 6.225893 7.613670 8.391532 9.807993 10.733465 0.000000 3.403507 2.602920 3.930073 2.176819 1.106594 2.826137 2.191313 3.397140 2.842015 2.765135 4.863601 3.974189 5.433545 6.631563 7.518265 8.805099 9.831841 1.789247 0.000000 3.415425 2.652430 3.848746 2.181990 2.824741 1.107203 3.391196 2.189415 2.834780 2.743844 4.083148 3.938805 3.954057 4.839987 5.387617 6.585156 7.455108 3.827068 2.638777 0.000000 2.693765 3.344133 3.367586 2.184134 3.511990 1.106749 3.981515 2.190557 3.514458 2.744569 4.636335 4.471911 3.982958 4.910864 5.015329 6.322354 6.900032 4.336939 3.827930 1.791575 0.000000 2.628836 4.971223 4.948968 2.808383 2.169221 3.385370 1.106394 2.817992 2.180384 4.229541 7.340536 6.420961 7.423962 8.632383 9.081041 10.410308 11.085662 2.485665 3.091852 4.062407 4.199241 0.000000 3.961004 5.007092 5.693798 3.506456 2.178640 3.988188 1.107099 3.512490 2.195039 4.727113 7.325669 6.426317 7.712834 8.859037 9.538906 10.792244 11.643139 2.528224 2.510288 4.216010 5.029988 1.785009 0.000000 3.972721 5.049580 5.594948 3.510557 3.991381 2.178985 3.512858 1.107244 2.195248 4.703296 6.489995 6.388624 6.042332 6.671422 6.746756 7.745788 8.223793 5.030853 4.225414 2.511280 2.526383 3.831737 4.362047 0.000000 2.635481 4.992635 4.875667 2.806973 3.382413 2.168306 2.816284 1.106448 2.180413 4.208755 6.844586 6.393610 6.417019 7.344115 7.412307 8.614097 9.044535 4.192941 4.063652 3.090752 2.486700 2.634607 3.830971 1.785434 0.000000 4.308354 5.823553 6.440399 3.989503 3.514119 3.512085 2.189648 2.189619 1.106931 5.460173 7.810047 7.314407 7.773426 8.635951 8.980456 10.061995 10.673378 4.355707 3.852613 3.845731 4.354851 2.504589 2.538909 2.538176 2.506130 0.000000 4.313493 4.584452 5.771825 3.408431 2.837150 2.833129 2.184704 2.184462 1.110573 4.606492 6.396494 6.008905 6.552556 7.370054 7.934682 8.989524 9.801570 3.851012 2.674308 2.664242 3.846978 3.095366 2.508920 2.510082 3.095429 1.781767 0.000000 0.997777 3.661779 2.062781 2.005625 3.137464 3.052581 3.890897 3.820217 4.515990 2.289988 5.604507 4.656068 5.327276 6.706702 6.979293 8.480837 9.066889 3.153118 3.993582 3.927707 3.009892 3.563811 4.842383 4.745218 3.479838 5.297115 5.204067 0.000000 6.104895 2.673568 4.543748 4.812941 5.309161 4.638382 6.522840 5.994005 6.405654 3.885660 1.107762 2.164826 2.185796 2.798694 4.243870 5.263387 6.670909 5.810614 4.623685 3.811243 4.737455 7.290867 7.060699 6.209449 6.802732 7.462091 5.910568 6.078230 0.000000 6.778472 3.413868 4.607887 5.699637 6.347957 5.800605 7.725157 7.285079 7.808142 4.410248 1.110025 2.143520 2.185364 2.823248 4.263169 5.297886 6.699006 6.621829 5.808276 5.189095 5.706367 8.362054 8.302327 7.593432 7.940147 8.896259 7.451107 6.492725 1.778063 0.000000 4.811433 2.124998 2.316740 4.033572 4.762009 4.728168 6.256660 6.230500 6.728983 2.508830 2.202639 1.104428 2.817628 4.272639 5.298015 6.714300 7.840048 4.749672 4.580230 4.548701 4.690414 6.658291 6.896619 6.858031 6.629425 7.820946 6.689614 4.350813 3.102890 2.566932 0.000000 5.524766 2.077216 3.571271 4.409389 4.601952 5.054950 6.092632 6.440407 6.580347 3.163097 2.197399 1.102979 3.540303 4.765473 6.091893 7.345719 8.657006 4.608610 4.040151 4.567679 5.350557 6.734203 6.491680 7.045501 7.058059 7.677714 6.287770 5.341425 2.523613 2.476547 1.811134 0.000000 5.614248 3.478398 3.525776 4.924965 6.107189 4.862614 7.350085 6.358891 7.314890 3.718619 2.181876 2.817997 1.109178 2.183262 2.814620 4.260604 5.282458 6.466975 5.962447 4.639720 4.322642 7.726753 8.193777 6.625855 6.753122 8.343584 7.261361 5.160786 3.099959 2.531515 2.606067 3.821723 0.000000 4.739837 2.725390 3.398943 3.827640 4.987806 3.363795 6.045724 4.802159 5.771907 3.037743 2.178559 2.813137 1.108561 2.176424 2.805954 4.244458 5.269008 5.600292 4.790689 2.999933 2.895508 6.520866 6.906764 4.962957 5.342072 6.772792 5.652852 4.586583 2.546251 3.097813 3.108315 3.836666 1.776005 0.000000 7.147681 4.566687 5.813407 6.062461 6.943400 5.329806 7.904016 6.541540 7.369277 5.347143 2.796631 4.229395 2.179834 1.110373 2.179554 2.804297 4.245774 7.643653 6.440403 4.592953 4.986799 8.570247 8.622072 6.378019 7.284350 8.301838 6.932710 7.090461 2.564700 3.149883 4.792352 4.918272 3.097466 2.530187 0.000000 7.763084 5.060089 5.896958 6.816277 7.794685 6.388102 8.948839 7.761860 8.637243 5.769442 2.804096 4.240398 2.182283 1.110556 2.179779 2.813352 4.250165 8.308670 7.361557 5.803356 5.935084 9.527873 9.691536 7.746393 8.379837 9.631976 8.302064 7.482861 3.118333 2.598665 4.491236 4.914548 2.540983 3.094221 1.776518 0.000000 7.249311 5.724042 5.713409 6.705488 8.031462 6.129620 9.011332 7.376069 8.599584 5.862336 4.254350 5.293133 2.815659 2.181547 1.110057 2.180056 2.801311 8.586543 7.922406 5.920947 5.301300 9.344685 9.945934 7.284858 7.717842 9.490957 8.541505 6.867373 4.786301 4.455623 5.199605 6.269939 2.594348 3.139991 3.096281 2.533199 0.000000 6.570144 5.281436 5.611453 5.923307 7.195587 5.003992 7.962554 6.066962 7.314475 5.432840 4.242922 5.274550 2.804596 2.180805 1.110259 2.179891 2.804319 7.931600 7.063858 4.730016 4.197866 8.352708 8.895778 5.798802 6.498663 8.127630 7.209009 6.420832 4.441523 4.793760 5.450322 6.264501 3.130041 2.573059 2.539223 3.096060 1.775402 0.000000 8.848445 6.919936 7.769695 7.979854 9.030552 6.969447 9.781826 7.930833 8.989095 7.446572 5.264372 6.665969 4.245853 2.808188 2.178442 1.109318 2.181875 9.820854 8.652203 6.395509 6.370454 10.347154 10.587591 7.483286 8.551327 9.765308 8.624062 8.776599 5.138350 5.476587 7.050029 7.440039 4.788701 4.428407 2.573702 3.138729 3.093753 2.532375 0.000000 9.364421 7.261852 7.843730 8.576289 9.708904 7.816928 10.652435 8.972163 10.062100 7.764987 5.270863 6.678637 4.251663 2.806166 2.178626 1.109397 2.181523 10.356195 9.364803 7.319485 7.146512 11.163265 11.483159 8.686029 9.511701 10.925906 9.764286 9.109225 5.435744 5.179875 6.856681 7.442010 4.456498 4.779392 3.120990 2.581244 2.535461 3.093867 1.774773 0.000000 8.824705 7.892750 8.091608 8.334502 9.627029 7.248552 10.208548 8.018058 9.353251 7.986680 6.713576 7.854163 5.313231 4.284303 2.843431 2.198440 1.106504 10.420215 9.529390 7.033841 6.371606 10.536823 11.161075 7.499090 8.348897 10.000623 9.259057 8.687223 6.835178 7.085022 7.986032 8.819743 5.498410 5.191533 4.473214 4.815975 3.162438 2.618554 2.548817 3.108357 0.000000 10.333845 8.944167 9.302821 9.734118 10.970570 8.712285 11.658009 9.576047 10.830409 9.218613 7.350017 8.662061 6.096266 4.779349 3.539727 2.204282 1.105582 11.734876 10.756978 8.363279 7.900290 12.065358 12.563596 9.065690 9.990816 11.523729 10.626096 10.150301 7.444615 7.479581 8.814036 9.536994 6.273364 6.256795 4.931978 4.939614 3.818424 3.820245 2.529646 2.529607 1.787141 0.000000 9.345404 8.195807 8.163376 8.910730 10.269806 8.071612 11.050523 9.055447 10.394732 8.286212 6.718278 7.864712 5.317689 4.282530 2.843495 2.198039 1.106441 10.929254 10.184454 7.888172 7.152274 11.344187 12.018943 8.706608 9.336125 11.143360 10.335480 9.025569 7.062265 6.856328 7.814709 8.821037 5.209845 5.495703 4.810329 4.469907 2.615513 3.168010 3.108266 2.547423 1.785404 1.787157 0.000000 C14H26O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,11,5,6,12,10,4,3,1,2/E:(7,8)(10,11)/CRV:13.3,15.1/rA:43OOO1CCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;;s2s11;s11;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6345127 0.1841902 0.1614309 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= 10387 LenP2D= 32508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.61D-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= 216 216 216 216 216 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -773.285919105145 -773.449648210132 -0.163729104987 -773.609227755178 -0.159579545045 -772.072261152477 1.536966602701 -773.571139967079 -1.498878814602 -773.757980900647 -0.186840933569 -773.759964297652 -0.001983397005 -773.760589907615 -0.000625609963 -773.760680366081 -0.000090458466 -773.760897610071 -0.000217243990 -773.760895901658 0.000001708413 -773.760898247538 -0.000002345880 -773.760898322763 -0.000000075224 -773.760898371716 -0.000000048953 -773.760898377009 -0.000000005293 -773.760898377089 -0.000000000080 -773.760898377097 -0.000000000008 -773.760898377 17 7.697664523726e+02 -4.340336352643e+03 1.528371353910e+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=311925036. 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= 1.04D-14 1.00D-09 XBig12= 1.61D+02 4.83D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 6.13D+01 2.21D+00. 129 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 9.50D-02 2.92D-02. 129 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.49D-05 3.85D-04. 55 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.31D-09 3.11D-06. 3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 7.88D-14 2.29D-08. 1 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.14D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 575 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.974 5.489 157.490 0.098 1.087 142.151 236.846 17.053 238.448 4.994 -4.194 268.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2985S Mon Dec 4 17:13:55 2017 -18.81591 -18.77264 -18.74602 -10.03333 -9.96674 -9.96056 -9.90729 -9.89496 -9.89335 -9.89171 -9.89094 -9.88924 -9.88792 -9.88347 -9.88308 -9.88197 -9.87973 -1.01839 -0.94526 -0.91487 -0.74785 -0.73651 -0.71266 -0.68221 -0.66679 -0.66175 -0.61950 -0.57853 -0.55120 -0.54690 -0.52519 -0.51426 -0.50471 -0.49284 -0.47866 -0.43303 -0.42573 -0.42404 -0.40978 -0.40159 -0.39725 -0.39274 -0.38624 -0.37505 -0.36866 -0.35753 -0.35192 -0.34490 -0.33555 -0.33293 -0.32674 -0.32345 -0.31556 -0.30635 -0.29778 -0.29714 -0.29020 -0.28550 -0.28293 -0.27667 -0.27512 -0.26965 -0.26443 -0.26216 -0.25882 -0.23736 -0.20915 -0.05420 0.03630 0.05886 0.07792 0.08289 0.09068 0.10039 0.10530 0.11235 0.11704 0.11925 0.12373 0.12722 0.13454 0.13969 0.14044 0.14323 0.14957 0.15157 0.16169 0.16533 0.16833 0.17418 0.17793 0.17920 0.18129 0.18367 0.18743 0.19237 0.19935 0.20115 0.20447 0.20937 0.21081 0.21560 0.21788 0.22114 0.22656 0.23285 0.23986 0.24699 0.24788 0.25942 0.27264 0.27983 0.28690 0.28795 0.29606 0.29900 0.30770 0.30932 0.31276 0.31719 0.32425 0.33487 0.34825 0.35313 0.35574 0.36136 0.36675 0.37303 0.37552 0.38778 0.40748 0.42172 0.42449 0.43162 0.43863 0.44883 0.45956 0.46427 0.47051 0.48686 0.49039 0.49402 0.49955 0.51203 0.52134 0.52965 0.54013 0.55485 0.58301 0.61047 0.63941 0.68603 0.69538 0.71041 0.77263 0.78324 0.79141 0.81307 0.82434 0.84484 0.84721 0.86789 0.88263 0.89397 0.91312 0.93002 0.94728 0.96048 0.96238 0.97101 0.98177 0.99286 0.99642 1.00402 1.01589 1.02450 1.04224 1.07582 1.08380 1.08495 1.09943 1.10693 1.12043 1.12754 1.13700 1.15254 1.15709 1.17169 1.18065 1.18771 1.19367 1.20497 1.20933 1.22375 1.25364 1.26984 1.27892 1.36870 1.37777 1.42136 1.46210 1.50136 1.66480 1.76294 1.79817 22.39608 22.47450 22.53597 22.55403 22.58572 22.60119 22.62367 22.62753 22.65341 22.66804 22.67293 22.68000 22.68466 22.69265 41.51021 41.53518 41.58394 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 O O O 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 H -0.488402 -0.260415 -0.265509 0.238897 -0.453285 -0.456372 -0.393385 -0.391742 -0.393710 0.152161 -0.374442 -0.310849 -0.358632 -0.361650 -0.353918 -0.354349 -0.695223 0.213130 0.216708 0.212800 0.209080 0.229237 0.192390 0.192181 0.228073 0.203031 0.188522 0.363552 0.216436 0.200688 0.242156 0.226322 0.200778 0.207780 0.188078 0.185465 0.190136 0.188397 0.194730 0.194185 0.210551 0.215806 0.210611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.124849 -0.260415 -0.265509 0.238897 -0.023447 -0.034492 0.028242 0.028513 -0.002157 0.152161 0.042682 0.157629 0.049926 0.011892 0.024615 0.034566 -0.058255 0.00000 -8.64942196e-01 -3.78793372e-01 -9.84773200e-01 1.76973948e+02 5.48908368e+00 1.57490306e+02 9.83194316e-02 1.08710949e+00 1.42150811e+02 -14.8023 -8.6548 -0.0006 -0.0004 -0.0001 9.6392 20.8380 27.7363 37.6057 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 18.5782 26.3635 34.6814 47.2615 55.7002 77.7904 93.2195 105.7864 111.1961 137.4415 165.1569 195.3335 220.4297 226.1818 227.6318 262.3444 288.9658 311.3695 345.3886 348.4677 366.5118 379.0503 399.8934 416.6280 470.1161 481.3858 496.1744 521.1034 661.5595 692.9904 721.0099 730.7361 742.2757 773.4253 780.6448 823.7264 830.1599 850.6991 861.3983 888.5846 910.4657 920.0224 927.9090 933.0878 956.1087 978.5958 1001.6832 1023.6619 1044.6562 1053.2956 1058.2735 1061.2466 1074.7876 1083.6982 1099.1517 1119.8540 1133.8881 1145.2910 1149.6778 1187.2618 1195.7532 1200.0217 1219.0058 1242.8903 1249.6656 1254.9680 1261.1554 1272.0680 1280.2680 1286.1833 1291.5004 1296.9915 1315.3261 1320.3823 1334.5087 1337.2575 1346.4987 1347.4015 1352.9858 1357.1978 1363.0458 1371.0195 1389.3338 1448.0136 1449.2039 1456.5816 1459.0043 1462.6472 1464.7116 1466.4683 1467.7816 1472.7195 1474.4936 1476.7490 1481.0921 1487.8343 1599.5015 2950.3166 2955.4673 2961.7596 2966.2126 2969.0867 2972.1562 2975.8969 2981.8320 2987.3233 2987.4403 2991.4172 2997.0585 3001.6604 3015.6423 3023.3625 3029.9988 3032.4492 3040.9328 3048.4028 3048.7617 3056.4601 3065.1678 3068.3825 3071.3547 3097.5806 3450.0018 3.2297 2.0506 3.2503 4.8884 3.9436 3.7662 2.5271 1.8006 3.3051 2.4587 2.7938 3.2792 2.7125 1.3107 2.0874 3.3522 2.7441 2.9564 2.1019 1.9509 3.3851 3.0816 1.9491 2.5867 2.6000 2.5593 2.1271 2.8128 3.1615 7.5469 1.0803 1.2124 4.0181 1.4178 1.4846 2.5054 2.5183 1.5818 1.7795 1.7615 1.5524 2.4926 2.4224 1.5232 2.2230 1.5677 2.7021 2.8965 2.2272 1.8227 2.5666 1.4848 2.3201 2.0532 1.5253 2.4082 2.6741 1.6648 2.0949 2.5333 1.5985 2.0363 1.2830 1.3070 1.2953 1.2621 1.4373 1.2285 1.1365 1.0889 1.1748 1.1696 1.3861 1.2725 1.4109 1.3743 1.4860 1.4903 1.6203 1.3897 1.5505 1.6232 1.2161 1.0834 1.0858 1.0894 1.0840 1.0704 1.0786 1.0994 1.0834 1.0762 1.0922 1.0424 1.0802 1.0865 9.0313 1.0589 1.0589 1.0633 1.0594 1.0598 1.0364 1.0603 1.0586 1.0945 1.0630 1.0615 1.0618 1.1000 1.0917 1.0729 1.0959 1.0980 1.1020 1.1025 1.1022 1.1035 1.1029 1.1007 1.0992 1.1090 1.0649 0.0007 0.0008 0.0023 0.0064 0.0072 0.0134 0.0129 0.0119 0.0241 0.0274 0.0449 0.0737 0.0777 0.0395 0.0637 0.1359 0.1350 0.1689 0.1477 0.1396 0.2679 0.2609 0.1836 0.2645 0.3386 0.3494 0.3085 0.4500 0.8152 2.1354 0.3309 0.3814 1.3044 0.4997 0.5331 1.0016 1.0225 0.6744 0.7779 0.8195 0.7582 1.2431 1.2289 0.7814 1.1973 0.8845 1.5974 1.7883 1.4320 1.1914 1.6936 0.9853 1.5791 1.4207 1.0858 1.7794 2.0257 1.2866 1.6314 2.1039 1.3466 1.7277 1.1233 1.1896 1.1918 1.1712 1.3469 1.1712 1.0975 1.0613 1.1545 1.1592 1.4129 1.3071 1.4805 1.4480 1.5874 1.5941 1.7475 1.5082 1.6973 1.7976 1.3830 1.3383 1.3435 1.3617 1.3595 1.3492 1.3634 1.3930 1.3752 1.3753 1.3991 1.3394 1.3961 1.4171 13.6135 5.4307 5.4495 5.4953 5.4915 5.5043 5.3941 5.5324 5.5458 5.7549 5.5894 5.5964 5.6191 5.8391 5.8492 5.7783 5.9282 5.9490 6.0040 6.0363 6.0361 6.0736 6.1049 6.1055 6.1094 6.2696 7.4678 0.0632 0.0480 0.2353 1.8922 0.0615 0.3999 0.5656 0.0730 1.4849 0.4665 0.2945 0.7419 2.6918 0.1958 0.9768 0.3964 4.4953 3.4305 48.5350 40.1973 17.9954 21.9489 9.9674 0.4480 1.1432 1.7266 5.0700 1.3622 4.6429 12.4898 11.3632 1.5260 3.4636 0.9584 0.4005 9.3267 5.2377 10.1686 5.6840 4.7085 5.0574 5.5453 7.1408 7.1295 64.3478 27.9707 1.2234 12.0465 30.6551 12.9578 3.3356 2.5561 11.1049 5.6091 0.6933 40.6212 241.4278 3.1700 5.7659 146.6398 1.1433 33.6248 26.4290 1.1432 6.2984 4.3134 3.4554 0.6051 0.4265 0.5790 0.4056 3.6744 0.6464 5.0932 0.4498 0.4614 0.5140 4.0439 1.4780 5.0748 0.2671 25.0502 11.2390 6.9648 3.4135 12.7107 10.5385 2.4132 1.7909 18.9615 16.8208 2.5262 3.6094 12.5228 3.1297 21.0669 153.3758 3.4340 7.4877 37.1475 36.3846 27.8055 34.7547 103.0220 19.3065 2.5737 27.9438 65.8556 22.2552 1.1935 7.9491 29.5113 60.8690 18.6935 39.5294 10.6148 112.1532 11.9370 75.5356 96.3587 54.4998 18.1184 46.9821 8 8 8 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 1 0.09 -0.04 0.00 -0.02 0.06 0.01 0.04 0.01 0.00 0.06 0.00 0.00 0.03 -0.03 -0.02 0.09 0.03 0.03 0.07 -0.07 -0.02 0.13 0.00 0.03 0.10 -0.03 0.01 0.02 0.02 0.00 -0.03 0.07 0.00 -0.03 0.07 0.02 -0.02 0.10 -0.03 -0.08 -0.01 0.01 -0.08 0.04 -0.04 -0.18 -0.13 0.02 -0.18 -0.08 -0.03 0.00 -0.06 -0.05 0.00 0.00 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