Gaussian 09 GINC-KIMIK2024 CBGUSER 000235831 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2370999999998 0 1 AuxInfo=1/0/N:13,8,11,12,19,20,14,15,17,18,7,9,21,10,16,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:39SOO1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s5;s9;s9;s8;s10;s10;s1;s11s16;s12s16;s14;s15;s6s19s20;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24393.inp" -scrdir="/scratch/" chk=000235831.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 000235831 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 2 3 4 16 39 7 8 10 21 37 38 9 22 23 13 24 25 11 12 14 15 17 26 18 27 28 29 30 19 31 20 32 17 18 33 34 21 35 21 36 1.6924 1.4429 1.4379 1.7078 0.9659 1.4965 1.4972 1.4554 1.4198 1.0106 1.0107 1.5111 1.1187 1.1137 1.5284 1.1146 1.1125 1.4039 1.4062 1.4042 1.4093 1.3941 1.0934 1.3945 1.0884 1.0942 1.0983 1.0963 1.3935 1.0888 1.3904 1.0905 1.4015 1.4007 1.0964 1.0961 1.4098 1.0869 1.4125 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 8 21 21 37 5 5 5 9 9 22 5 5 5 13 13 24 7 7 11 5 5 14 9 9 17 9 9 18 8 8 8 28 28 29 10 10 19 10 10 20 1 1 17 11 11 16 12 12 16 14 14 21 15 15 21 6 6 19 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 16 4 16 16 39 8 10 10 37 38 38 9 22 23 22 23 23 13 24 25 24 25 25 11 12 12 14 15 15 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 20 32 32 17 18 18 16 33 33 16 34 34 21 35 35 21 36 36 19 20 20 103.4566 105.7598 100.4989 120.2688 112.3 111.901 116.1454 112.2465 114.2215 112.3899 115.6717 115.6541 111.374 111.1712 107.6094 112.9579 107.9261 110.828 106.0376 115.7581 106.8604 107.3976 109.7231 110.3228 106.3128 121.2115 119.0829 119.6696 124.3204 115.9796 119.6722 120.1299 119.4326 120.4306 120.0219 120.3795 119.5981 112.385 111.4405 110.9454 107.5294 107.254 107.0218 120.3851 120.3716 119.242 120.3468 119.624 120.0273 120.1046 120.0251 119.8699 120.1256 119.7705 120.1023 120.181 119.7353 120.0826 119.8614 119.8218 120.3129 119.8659 119.9071 120.2258 120.0547 119.9445 119.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 16 2 2 3 3 4 4 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 37 37 38 38 5 5 22 22 23 23 5 5 5 24 24 24 25 25 25 7 7 12 12 7 7 11 11 5 5 15 15 5 5 14 14 9 9 26 26 9 9 27 27 10 10 31 31 10 10 32 32 1 1 18 18 1 1 17 17 14 14 35 35 15 15 36 36 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 2 2 2 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 21 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 39 39 39 17 18 17 18 17 18 9 22 23 9 22 23 13 24 25 13 24 25 14 15 14 15 19 20 19 20 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 17 26 17 26 18 27 18 27 19 31 19 31 20 32 20 32 16 33 16 33 16 34 16 34 21 35 21 35 21 36 21 36 11 33 11 33 12 34 12 34 6 20 6 20 6 19 6 19 43.214 -84.091 159.3915 90.1657 -89.6095 -160.4558 19.7691 -21.6868 158.5381 166.3712 48.3874 -68.3073 -64.1878 177.8283 61.1336 64.1339 -173.334 -59.5976 -66.2504 56.2818 170.0181 -30.7089 147.3628 98.6604 -83.2679 25.7918 -158.4505 158.5918 -25.6506 -35.7866 146.404 82.0055 -95.8039 -162.29 19.9006 -65.454 55.3232 174.4714 173.5422 -65.6806 53.4677 56.7362 177.5135 -63.3383 -178.3413 2.609 -0.5445 -179.5942 178.1984 -2.0573 0.3545 -179.9012 177.3865 -2.1958 -0.6184 179.7993 -177.9657 1.5351 0.2014 179.7022 0.4888 -179.9715 179.5289 -0.9314 -0.1094 -179.7477 -179.8557 0.506 0.7403 -179.9745 -179.6727 -0.3876 0.087 -179.515 -179.4117 0.9862 179.9834 0.4453 -0.241 -179.7792 179.8268 -0.5361 0.0511 179.6882 175.3138 -0.4473 -3.9678 -179.7288 -175.7315 0.0342 3.8693 179.635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 11918 LenP2D= 37548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.53D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00287 0.00339 0.00394 0.00757 0.00830 0.01252 0.01429 0.01500 0.01533 0.01748 0.01801 0.01903 0.01938 0.02012 0.02036 0.02060 0.02071 0.02085 0.02101 0.02108 0.02111 0.02125 0.02137 0.02158 0.02170 0.02672 0.02988 0.04437 0.05150 0.05455 0.05525 0.05596 0.06335 0.09418 0.10353 0.10671 0.12773 0.13062 0.13913 0.14970 0.15561 0.15744 0.15892 0.15989 0.15996 0.15999 0.16001 0.16007 0.16020 0.16044 0.16060 0.16097 0.16206 0.16603 0.19298 0.19928 0.21889 0.22002 0.22086 0.22913 0.23015 0.23358 0.23981 0.24453 0.24853 0.24996 0.25109 0.25748 0.26616 0.26982 0.29241 0.30742 0.31732 0.32149 0.32402 0.32536 0.32973 0.33558 0.33831 0.34067 0.34088 0.34120 0.34202 0.34526 0.34624 0.34849 0.35030 0.35153 0.35194 0.35383 0.39868 0.40141 0.41365 0.41938 0.42535 0.42809 0.43156 0.44415 0.44877 0.45111 0.45634 0.45857 0.46055 0.46163 0.46918 0.48723 0.51790 0.53884 0.70588 1.00058 RFO step: Lambda=-2.13683632D-08. 1 2 3 0.00158116 0.00000120 0.00000000 0.00000082 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.51769 3.05906 3.05870 3.53028 1.89279 2.76068 2.78526 2.68483 2.65072 1.91779 1.91777 2.90259 2.09547 2.09590 2.92822 2.08978 2.09267 2.67662 2.68251 2.69698 2.69444 2.66851 2.06798 2.66507 2.07271 2.08953 2.08589 2.09020 2.66128 2.06966 2.66209 2.06764 2.65191 2.65410 2.06815 2.06812 2.68694 2.07353 2.68715 2.07389 1.89067 1.88937 1.67594 2.10167 1.92636 1.93063 1.87289 2.03968 2.10963 2.12111 2.10846 2.10915 2.06546 2.01530 1.90224 1.91397 1.88677 1.89783 1.83947 1.99599 1.90106 1.88433 1.92053 1.90624 1.84972 2.11016 2.08812 2.08490 2.11489 2.12719 2.04096 2.10788 2.07539 2.09992 2.11132 2.09165 2.08022 1.93646 1.94156 1.92888 1.88041 1.88216 1.89237 2.12122 2.10138 2.06016 2.12025 2.10203 2.06084 2.06207 2.05725 2.16367 2.05110 2.12465 2.10736 2.04746 2.12881 2.10672 2.11620 2.07786 2.08900 2.11737 2.07812 2.08762 2.11622 2.11674 2.05022 1.18142 -1.12473 -3.11540 1.57249 -1.58953 -2.75391 0.36726 -0.38401 2.73716 1.64047 -0.48647 -2.49191 -1.66958 2.48666 0.48123 1.46926 -2.65733 -0.65626 -1.50269 0.65390 2.65498 0.33030 -2.83074 -2.98767 0.13446 0.00019 -3.13967 3.12514 -0.01471 0.24084 -2.90099 2.37606 -0.76578 -1.91847 1.22288 -1.04547 1.04764 -3.13242 3.09162 -1.09845 1.00467 1.06799 -3.12208 -1.01896 3.13030 -0.01406 -0.01106 3.12777 -3.13102 0.01227 0.01033 -3.12956 3.13609 0.02651 0.01303 -3.09655 -3.12214 0.03206 0.00078 -3.12820 0.00597 3.13439 -3.13282 -0.00440 -0.00453 -3.12507 3.13537 0.01483 -0.01482 -3.13922 3.09549 -0.02890 -0.01319 -3.14124 3.11608 -0.01197 3.11976 -0.00879 -0.00006 -3.12861 -3.12053 0.00029 -0.00065 3.12017 -3.13762 0.00229 -0.01334 3.12658 -3.13178 0.01149 -0.00380 3.13947 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00004 0.00011 -0.00002 -0.00013 -0.00008 0.00011 -0.00001 0.00004 0.00030 0.00015 0.00015 0.00001 -0.00046 -0.00030 0.00026 0.00043 -0.00011 -0.00015 -0.00017 -0.00021 -0.00020 -0.00024 0.00021 0.00026 0.00024 0.00031 0.00035 0.00034 0.00030 0.00035 0.00033 0.00007 0.00016 0.00011 0.00020 -0.00008 -0.00003 -0.00012 -0.00007 -0.00010 -0.00007 0.00003 0.00007 0.00012 0.00006 -0.00002 -0.00008 -0.00009 -0.00001 -0.00018 -0.00009 0.00010 -0.00001 0.00006 -0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00008 0.00000 0.00008 0.00000 -0.00008 0.00003 -0.00009 0.00003 0.00012 -0.00004 0.00011 -0.00005 -0.00010 0.00006 -0.00010 0.00006 -0.00016 -0.00002 -0.00001 0.00016 0.00000 0.00000 0.00012 -0.00003 -0.00002 0.00000 0.00000 0.00009 0.00001 -0.00005 -0.00012 -0.00004 0.00005 0.00000 0.00001 -0.00006 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 0.00000 -0.00016 0.00013 0.00009 0.00007 0.00000 -0.00013 0.00004 -0.00008 0.00016 0.00014 0.00003 0.00001 0.00001 0.00003 -0.00003 -0.00011 -0.00001 0.00006 0.00006 0.00003 -0.00015 0.00008 -0.00005 0.00004 0.00004 0.00005 -0.00004 -0.00001 0.00009 -0.00008 -0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00003 0.00001 0.00006 0.00004 0.00000 -0.00003 -0.00006 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00036 -0.00042 -0.00036 0.00108 0.00096 0.00095 0.00082 0.00093 0.00081 -0.00176 -0.00175 -0.00174 -0.00028 -0.00027 -0.00026 0.00019 0.00004 0.00005 -0.00130 -0.00145 -0.00144 -0.00011 -0.00019 0.00142 0.00134 -0.00198 -0.00170 0.00153 0.00182 0.00119 0.00114 0.00117 0.00112 0.00126 0.00121 0.00038 0.00041 0.00041 0.00059 0.00062 0.00062 0.00054 0.00057 0.00057 0.00002 0.00006 0.00006 0.00011 -0.00001 0.00002 -0.00005 -0.00002 -0.00017 -0.00038 -0.00010 -0.00030 0.00018 0.00030 0.00011 0.00023 -0.00008 0.00004 -0.00013 -0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00004 -0.00004 0.00016 0.00016 0.00001 0.00002 -0.00010 -0.00009 -0.00004 -0.00016 0.00009 -0.00003 0.00005 0.00010 -0.00009 -0.00003 0.00045 0.00017 0.00044 0.00016 -0.00043 -0.00015 -0.00044 -0.00016 3.51753 3.05904 3.05869 3.53044 1.89279 2.76068 2.78538 2.68481 2.65070 1.91779 1.91777 2.90268 2.09548 2.09585 2.92810 2.08974 2.09272 2.67661 2.68253 2.69692 2.69446 2.66854 2.06797 2.66508 2.07271 2.08953 2.08589 2.09021 2.66133 2.06967 2.66206 2.06766 2.65188 2.65409 2.06815 2.06812 2.68690 2.07353 2.68720 2.07389 1.89050 1.88950 1.67604 2.10175 1.92636 1.93051 1.87293 2.03960 2.10979 2.12125 2.10850 2.10916 2.06546 2.01534 1.90221 1.91386 1.88676 1.89789 1.83953 1.99602 1.90091 1.88442 1.92049 1.90628 1.84977 2.11021 2.08808 2.08489 2.11497 2.12711 2.04095 2.10787 2.07544 2.09987 2.11133 2.09162 2.08023 1.93652 1.94160 1.92888 1.88037 1.88210 1.89235 2.12124 2.10142 2.06011 2.12026 2.10202 2.06084 2.06206 2.05723 2.16370 2.05109 2.12468 2.10733 2.04743 2.12883 2.10673 2.11620 2.07781 2.08904 2.11737 2.07812 2.08762 2.11626 2.11671 2.05021 1.18106 -1.12516 -3.11576 1.57357 -1.58857 -2.75297 0.36808 -0.38308 2.73797 1.63871 -0.48822 -2.49365 -1.66986 2.48640 0.48097 1.46945 -2.65729 -0.65620 -1.50399 0.65245 2.65354 0.33019 -2.83094 -2.98626 0.13580 -0.00180 -3.14136 3.12667 -0.01289 0.24203 -2.89985 2.37722 -0.76466 -1.91721 1.22410 -1.04509 1.04805 -3.13200 3.09221 -1.09784 1.00530 1.06853 -3.12152 -1.01838 3.13031 -0.01400 -0.01099 3.12788 -3.13103 0.01229 0.01028 -3.12958 3.13592 0.02613 0.01293 -3.09685 -3.12196 0.03237 0.00089 -3.12797 0.00589 3.13443 -3.13294 -0.00441 -0.00447 -3.12507 3.13540 0.01481 -0.01487 -3.13925 3.09565 -0.02874 -0.01318 -3.14122 3.11597 -0.01207 3.11972 -0.00895 0.00003 -3.12864 -3.12048 0.00039 -0.00074 3.12014 -3.13718 0.00246 -0.01290 3.12674 -3.13221 0.01134 -0.00424 3.13931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.006375 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.233745e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 2 3 4 16 39 7 8 10 21 37 38 9 22 23 13 24 25 11 12 14 15 17 26 18 27 28 29 30 19 31 20 32 17 18 33 34 21 35 21 36 1.8615 1.6188 1.6186 1.8681 1.0016 1.4609 1.4739 1.4208 1.4027 1.0148 1.0148 1.536 1.1089 1.1091 1.5495 1.1059 1.1074 1.4164 1.4195 1.4272 1.4258 1.4121 1.0943 1.4103 1.0968 1.1057 1.1038 1.1061 1.4083 1.0952 1.4087 1.0941 1.4033 1.4045 1.0944 1.0944 1.4219 1.0973 1.422 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 7 7 8 21 21 37 5 5 5 9 9 22 5 5 5 13 13 24 7 7 11 5 5 14 9 9 17 9 9 18 8 8 8 28 28 29 10 10 19 10 10 20 1 1 17 11 11 16 12 12 16 14 14 21 15 15 21 6 6 19 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 16 4 16 16 39 8 10 10 37 38 38 9 22 23 22 23 23 13 24 25 24 25 25 11 12 12 14 15 15 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 20 32 32 17 18 18 16 33 33 16 34 34 21 35 35 21 36 36 19 20 20 108.3271 108.253 96.0245 120.417 110.3722 110.6171 107.3086 116.8652 120.8726 121.5307 120.8061 120.8453 118.3419 115.4684 108.9905 109.6625 108.1039 108.7377 105.394 114.362 108.9226 107.9644 110.0384 109.2194 105.9814 120.9033 119.6407 119.456 121.174 121.8788 116.9384 120.7725 118.911 120.3164 120.9695 119.8428 119.1877 110.9508 111.2434 110.5165 107.7395 107.8397 108.4248 121.5371 120.4 118.0384 121.4813 120.4375 118.0774 118.1481 117.8715 123.9692 117.5191 121.7338 120.7428 117.3109 121.9718 120.7061 121.2495 119.0526 119.6906 121.3162 119.0675 119.6118 121.2505 121.2804 117.469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 16 2 2 3 3 4 4 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 37 37 38 38 5 5 22 22 23 23 5 5 5 24 24 24 25 25 25 7 7 12 12 7 7 11 11 5 5 15 15 5 5 14 14 9 9 26 26 9 9 27 27 10 10 31 31 10 10 32 32 1 1 18 18 1 1 17 17 14 14 35 35 15 15 36 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 2 2 2 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 21 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 39 39 39 17 18 17 18 17 18 9 22 23 9 22 23 13 24 25 13 24 25 14 15 14 15 19 20 19 20 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 17 26 17 26 18 27 18 27 19 31 19 31 20 32 20 32 16 33 16 33 16 34 16 34 21 35 21 35 21 36 21 36 11 33 11 33 12 34 12 34 6 20 6 20 6 19 6 67.6901 -64.4425 -178.4994 90.0968 -91.0732 -157.7876 21.0424 -22.0023 156.8277 93.9918 -27.8729 -142.7759 -95.6599 142.4754 27.5723 84.1823 -152.2538 -37.6006 -86.0979 37.466 152.1191 18.9249 -162.1897 -171.1812 7.7042 0.0107 -179.8896 179.0573 -0.843 13.7992 -166.2147 136.138 -43.8758 -109.9201 70.0661 -59.9009 60.0255 -179.4743 177.1369 -62.9366 57.5635 61.1915 -178.8821 -58.3819 179.3527 -0.8057 -0.6335 179.2081 -179.3944 0.7029 0.592 -179.3107 179.685 1.5189 0.7467 -177.4194 -178.8855 1.8371 0.0448 -179.2327 0.3423 179.5872 -179.4971 -0.2521 -0.2597 -179.0535 179.6435 0.8498 -0.8494 -179.8639 177.3586 -1.6559 -0.7559 -179.9799 178.538 -0.686 178.7493 -0.5036 -0.0036 -179.2564 -178.7933 0.0166 -0.0372 178.7727 -179.7727 0.1313 -0.7644 179.1396 -179.4375 0.6585 -0.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2370999999998 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5.169806 6.553944 2.916028 3.436349 1.094147 7.558883 6.477927 7.640630 3.904200 2.152335 3.441349 4.609246 4.501402 2.148705 3.672048 4.326625 6.901299 3.817285 2.364804 3.488514 4.363784 0.000000 2.930556 3.578262 4.420639 2.710859 4.967238 8.040888 4.762030 5.563627 3.459792 5.351189 2.194888 3.931193 7.066153 5.210519 6.341888 2.176524 1.094415 3.461431 6.087720 7.070044 6.986520 5.486629 5.334444 5.594331 5.162200 2.540178 5.027977 7.310607 7.637101 7.614484 4.722481 6.798243 0.000000 2.924286 3.595826 2.685565 4.411209 5.969672 10.314808 4.750131 6.624418 3.464509 6.871575 3.935893 2.195713 7.588836 6.688883 8.239081 2.177172 3.460936 1.094404 7.887005 9.235223 9.110547 4.830471 5.021373 7.326801 5.982661 5.030103 2.524885 7.181483 8.348441 8.207492 5.773242 8.661603 4.349716 0.000000 8.355263 7.809158 9.608848 8.783961 4.644622 2.704302 4.964988 5.957972 5.351075 3.457816 5.185709 6.356113 6.737752 2.165196 3.907784 6.922330 6.055453 7.095653 1.097265 3.431689 2.184320 5.974911 4.408292 6.023568 6.671200 4.708594 6.796794 6.994953 6.365551 7.739035 2.456126 5.001432 6.314016 7.996406 0.000000 10.596272 10.717657 11.848688 10.650969 4.652226 2.703673 5.926518 4.979242 6.854452 3.456700 6.620682 8.219968 5.278197 3.906292 2.165895 8.989152 7.806544 9.217174 3.431368 1.097454 2.183722 6.597017 5.927165 4.467398 6.011900 5.675974 8.627790 6.062263 4.510626 5.868796 5.000450 2.456912 7.945924 10.261982 4.348810 0.000000 10.560635 10.029992 11.910946 10.766164 6.295063 1.014850 6.999072 7.323480 7.564877 4.893282 7.264152 8.703119 7.912201 4.082869 4.573792 9.183430 8.151784 9.471509 2.682215 3.381567 2.110821 7.942491 6.539485 7.108217 8.213648 6.546563 9.148403 8.375003 7.273998 8.789559 4.766738 5.507614 8.224407 10.418155 2.494584 3.714915 0.000000 11.331065 11.047604 12.688247 11.412379 6.297845 1.014842 7.294251 7.024521 8.034866 4.893558 7.712660 9.306967 7.458252 4.572842 4.084697 9.869836 8.721620 10.174819 3.381401 2.683543 2.111211 8.140159 7.007494 6.629938 8.006017 6.841336 9.748749 8.083279 6.700355 8.191505 5.507125 4.768085 8.764413 11.183482 3.715462 2.494829 1.742896 0.000000 2.361736 1.001621 3.046474 3.019754 8.455064 10.968393 7.662130 9.317206 6.194948 8.815679 5.652568 5.665377 10.652789 8.192299 10.034143 3.669671 4.406214 4.426696 8.898815 10.610751 10.114881 8.243453 7.820106 9.621397 8.844326 6.418837 6.430386 10.571361 11.244044 11.315979 7.300025 10.679516 4.320237 4.359493 8.643964 11.603375 10.804831 11.856838 0.000000 0.4950978 0.1148782 0.1011920 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= 245 245 246 246 246 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 11495 LenP2D= 35902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.24D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1313.44117287433 -1313.68030731375 -0.239134439418 -1313.93872207005 -0.258414756301 -1312.53589289404 1.402829176010 -1313.95773870521 -1.421845811168 -1314.08008616767 -0.122347462464 -1314.10807743348 -0.027991265813 -1314.11244015391 -0.004362720422 -1314.11269772732 -0.000257573410 -1314.11270160839 -0.000003881072 -1314.11270634612 -0.000004737736 -1314.11266956729 0.000036778833 -1314.11266990490 -0.000000337604 -1314.11266987134 0.000000033559 -1314.11267023290 -0.000000361558 -1314.11267024343 -0.000000010539 -1314.11267024400 -0.000000000564 -1314.11267024423 -0.000000000232 -1314.11267024416 0.000000000073 -1314.11267024422 -0.000000000062 -1314.11267024 20 1.310561805685e+03 -6.689749449376e+03 2.261190264683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11734691e+00 -1.03720816e-01 6.18399420e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.093798451 -0.038911380 0.023604953 0.049759020 -0.040985911 0.000443489 -0.114174108 0.051253692 0.147617885 -0.067698969 0.010631384 -0.182446100 -0.000940655 0.008535832 0.013659051 -0.009431648 0.007530586 -0.002123080 0.007806668 0.004361068 -0.009668006 -0.002087868 0.001998741 -0.016955596 0.007349274 0.005202192 0.007265831 -0.006551245 0.010896449 -0.011835853 0.004172993 0.001066018 -0.005926654 -0.000024333 0.000461587 -0.001761938 0.004350102 -0.001509291 0.004394896 -0.003022084 0.006188742 0.002625728 0.000528911 0.002476436 -0.001314317 0.057349451 0.028837705 0.003526938 -0.006491385 -0.006321579 -0.014242439 -0.011588476 -0.003587991 0.014786725 0.000967308 -0.003912879 0.000653579 0.002996617 -0.003807070 -0.000918443 0.009820998 -0.016726294 0.003663563 0.003526375 -0.004659617 0.000270993 -0.002819496 0.000282177 0.000808652 -0.002669045 0.002021819 0.004406837 0.001129902 -0.002065440 0.001065371 0.001094255 0.000319920 0.000886346 0.001973019 0.001547611 0.003951559 -0.004183384 0.004118738 0.004681628 0.000909928 -0.004454710 0.000482224 0.004233648 0.003898880 -0.002377973 -0.001393180 0.001899313 0.003618621 -0.001602217 0.002515597 -0.002303559 -0.001266452 -0.000170745 0.000989366 -0.001210772 -0.000784448 -0.001100501 0.000475574 -0.003506371 0.005537512 0.001654178 -0.004420966 -0.004455356 0.000733978 -0.003334457 0.011786276 0.003820965 -0.005151209 -0.010439748 -0.021296298 -0.011734126 0.007141537 0.182446100 0.029006176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1314.20069590890 -1314.20073384836 -0.000037939459 -1314.20073311770 0.000000730659 -1314.20073417471 -0.000001057007 -1314.20073418790 -0.000000013197 -1314.20073428867 -0.000000100762 -1314.20073429189 -0.000000003229 -1314.20073429219 -0.000000000297 -1314.20073429229 -0.000000000101 -1314.20073429232 -0.000000000029 -1314.20073429 10 1.308639114301e+03 -6.522779923418e+03 2.179140738353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22732 0.97822 1.00469 1.16405 0.54225 1.79839 1.79535 1.79608 0.20880 0.20972 0.20837 0.71867 0.67128 0.69562 0.49011 0.43417 0.32470 1.13266 0.85919 0.96517 0.95981 1.08737 1.03750 1.21099 0.38664 0.40453 0.52531 1.13288 0.85886 0.98397 1.01229 1.11803 0.99192 1.14628 0.43676 0.37237 0.45333 1.13288 0.85886 0.98409 1.01252 1.24359 1.18546 0.82681 0.50125 0.47694 0.28331 1.15906 0.83122 0.79980 0.73448 1.09252 0.96478 1.04381 0.29444 0.09661 0.17816 1.15901 0.83145 0.80765 0.75387 1.05313 0.96989 1.13486 0.33109 0.23038 0.43754 1.17426 0.81415 0.72567 0.70468 0.84236 0.94994 0.86730 0.08411 0.24021 0.16098 1.17432 0.81428 0.73242 0.63841 0.91627 0.84092 0.87437 0.14025 0.11419 0.15399 1.17447 0.81393 0.76396 0.39595 0.91046 0.78984 0.86039 -0.12970 0.07324 -0.08936 1.17436 0.81415 0.76046 0.30324 0.87357 0.83598 0.87000 -0.06896 -0.09288 0.06767 1.17439 0.81399 0.75382 0.56496 0.92842 0.80615 0.87806 0.07710 0.19070 0.15957 1.17437 0.81406 0.75041 0.56059 0.90716 0.82552 0.88417 0.01653 0.22830 0.20341 1.17426 0.81435 0.72576 0.68472 0.89145 0.90109 0.91210 0.17268 0.18995 0.20257 1.17432 0.81411 0.74675 0.52591 0.89277 0.89415 0.84542 0.16790 0.04481 0.23313 1.17432 0.81409 0.74584 0.53442 0.86401 0.92100 0.84703 0.13619 0.10591 0.22846 1.17443 0.81389 0.75158 0.59210 0.77407 0.88661 0.91873 -0.06311 0.15341 0.05662 1.17439 0.81401 0.75499 0.55356 0.91030 0.81107 0.89125 -0.03980 0.20582 0.17402 1.17439 0.81404 0.75508 0.54953 0.94554 0.80388 0.86395 0.07847 0.15396 0.09672 1.17432 0.81412 0.74253 0.55340 0.87007 0.91607 0.84496 0.12898 0.21163 0.20405 1.17432 0.81412 0.74263 0.55302 0.88668 0.89740 0.84665 0.20614 0.12023 0.20372 1.17440 0.81415 0.76458 0.31014 0.87306 0.83860 0.85568 -0.08362 -0.07528 0.00659 0.51249 0.24744 0.50960 0.23572 0.51566 0.25856 0.51611 0.25746 0.50986 0.20401 0.51393 0.24126 0.51081 0.27761 0.51073 0.25142 0.50881 0.27493 0.51794 0.24875 0.51884 0.25580 0.50692 0.21055 0.50707 0.20989 0.51583 0.26963 0.51596 0.27177 0.49655 0.20295 0.49665 0.20375 0.47439 0.14432 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 S O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.991126 -0.569155 -0.506679 -0.505716 -0.194879 -0.708886 -0.563657 -0.399429 0.436815 0.462399 -0.347163 -0.364509 -0.668940 -0.339264 -0.371256 -0.058325 -0.249613 -0.235558 -0.460119 -0.444909 0.521703 0.240064 0.254683 0.225781 0.226424 0.286134 0.244804 0.211578 0.237842 0.216263 0.233308 0.225365 0.282530 0.283041 0.214540 0.212266 0.300500 0.299598 0.381293 0.00000 2.32838521e+00 -2.99155917e-01 5.87327146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9182 -0.7604 1.4928 6.1507 -147.3766 -114.7039 -133.1467 3.9009 -13.8424 1.6654 -15.6342 17.0385 -1.4043 3.9009 -13.8424 1.6654 276.0225 -110.6929 16.7826 109.7247 -164.8179 1.8412 53.9577 0.2023 13.7434 -0.8569 -10468.7324 -2126.6150 -721.8017 1043.5716 -362.1731 409.9544 -90.6796 74.9948 -27.4113 -1799.5216 -1979.5886 -513.7807 18.5166 24.3725 227.0321 0 -1314.2007343 6.822E-9 1.01E-5 -11.6236327,12.6676946,-1.0440619,2.9002444,-10.2915037,1.2381748 C01 [X(C15H18N2O3S1)] 2.3283852 -0.2991559 0.5873271 @ -0.000014394 -0.000021800 0.000006274 -0.000000892 0.000026792 -0.000010150 0.000000199 -0.000005326 0.000002906 0.000011416 0.000005086 0.000001155 0.000020465 -0.000038479 0.000008966 -0.000014014 0.000000004 -0.000018838 0.000004911 0.000006469 0.000012961 0.000006992 0.000040458 -0.000004948 -0.000010862 -0.000005361 -0.000009439 -0.000004697 -0.000015918 0.000019657 0.000000663 0.000003407 0.000001109 -0.000007751 -0.000004463 0.000002691 -0.000015415 -0.000020349 -0.000011638 -0.000002024 0.000017958 -0.000020915 0.000000379 -0.000012536 -0.000000175 0.000011894 -0.000005690 -0.000006855 -0.000004339 0.000014824 -0.000004801 0.000005156 0.000004185 0.000003768 0.000009724 -0.000014393 -0.000011304 0.000000229 0.000014923 -0.000010202 -0.000003667 -0.000015406 0.000021322 0.000005241 0.000003868 -0.000001595 0.000002792 -0.000000168 -0.000008946 0.000006043 -0.000007180 0.000015886 -0.000004915 0.000010625 -0.000006434 -0.000001955 -0.000003580 0.000006136 0.000002694 -0.000001728 0.000001604 0.000005570 0.000002475 0.000002696 0.000003978 0.000003246 0.000001517 0.000000258 0.000003863 0.000003221 -0.000001729 0.000001980 0.000004638 0.000000426 0.000006347 -0.000000468 -0.000004710 0.000001134 0.000001030 -0.000000981 -0.000001441 0.000001283 -0.000003418 0.000000923 0.000002262 0.000001189 0.000000159 -0.000000488 0.000001332 0.000000098 0.000000882 0.000000500 0.000001135 0.000000574 -0.000006290 0.000003855 0.000004657 288.2370999999998 AuxInfo=1/0/N:13,8,11,12,19,20,14,15,17,18,7,9,21,10,16,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:39SOO1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s5;s9;s9;s8;s10;s10;s1;s11s16;s12s16;s14;s15;s6s19s20;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000235831 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2370999999998 0 1 AuxInfo=1/0/N:13,8,11,12,19,20,14,15,17,18,7,9,21,10,16,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:39SOO1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s5;s9;s9;s8;s10;s10;s1;s11s16;s12s16;s14;s15;s6s19s20;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25646.inp" -scrdir="/scratch/" chk=000235831-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 000235831 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000050 0.076500 0.027659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.616708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.7993217912 254 588 254 81 81 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 39 39 39 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 0 288.2370999999998 AuxInfo=1/0/N:13,8,11,12,19,20,14,15,17,18,7,9,21,10,16,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:39SOO1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s5;s9;s9;s8;s10;s10;s1;s11s16;s12s16;s14;s15;s6s19s20;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.861480 0.000000 1.618784 2.824996 0.000000 1.618594 2.823538 2.809523 0.000000 6.954721 7.475109 7.860215 7.405217 0.000000 10.506615 10.153785 11.846974 10.667867 5.715822 0.000000 6.189216 6.664554 6.911357 6.926488 1.460889 6.583442 0.000000 7.555616 8.363885 8.364802 7.854040 1.473896 6.611178 2.500520 0.000000 4.653324 5.206566 5.427442 5.434375 2.534416 7.259256 1.535985 3.416921 0.000000 7.605285 7.853914 8.681565 7.973151 1.420752 4.295146 2.506552 2.526081 3.445064 0.000000 4.127089 4.706069 5.243885 4.547768 2.909438 6.965309 2.569078 3.699698 1.416405 3.519801 0.000000 4.121936 4.709112 4.531938 5.242525 3.825932 8.483943 2.555571 4.580777 1.419525 4.779381 2.449229 0.000000 8.875968 9.682691 9.540190 9.281558 2.541192 7.143888 3.317965 1.549547 4.544499 3.373950 5.108588 5.516748 0.000000 7.338697 7.250974 8.484613 7.803293 2.480842 3.751036 2.937639 3.832466 3.556548 1.427178 3.567218 4.754419 4.693240 0.000000 8.812461 9.097362 9.945319 9.014299 2.488223 3.752278 3.804647 2.949564 4.787016 1.425838 4.714349 6.147858 3.492472 2.431794 0.000000 1.868143 2.772186 2.866341 2.870413 5.131797 9.048216 4.321223 5.806415 2.785336 5.843816 2.407205 2.403980 7.093724 5.659494 7.103099 0.000000 2.816522 3.520551 4.108729 3.156067 4.316734 7.953017 3.870225 4.993937 2.459049 4.871097 1.412116 2.837068 6.421600 4.752526 6.016740 1.403329 0.000000 2.813491 3.528943 3.140820 4.107525 4.988116 9.327191 3.861507 5.684973 2.462582 5.857236 2.841891 1.410295 6.753956 5.708725 7.208065 1.404488 2.478801 0.000000 8.318001 8.015977 9.559968 8.688244 3.773849 2.461431 4.337346 4.996569 4.907705 2.474401 4.758075 6.063137 5.748633 1.408290 2.810675 6.764460 5.799189 6.923011 0.000000 9.635403 9.710554 10.870770 9.780306 3.778336 2.461891 4.966535 4.355679 5.858368 2.472924 5.662559 7.206117 4.822538 2.808950 1.408716 8.004935 6.865422 8.199616 2.430841 0.000000 9.441672 9.246194 10.726056 9.659646 4.313124 1.402700 5.213758 5.240228 5.941436 2.892450 5.713844 7.202024 5.834001 2.466282 2.467558 7.887420 6.802034 8.106881 1.421868 1.421980 0.000000 6.611702 7.258892 7.111013 7.419114 2.101929 7.481161 1.108877 2.565114 2.155778 3.334811 3.352125 2.725463 2.983085 3.946161 4.463690 4.780983 4.539109 4.092551 5.319770 5.716688 6.104846 0.000000 6.625758 6.820513 7.338012 7.492722 2.110611 6.228585 1.109101 3.355168 2.164221 2.624779 3.211376 2.910702 3.926223 2.625012 3.955922 4.787363 4.434890 4.220002 3.920919 4.915540 4.931860 1.764272 0.000000 7.882592 8.701117 8.823417 7.965522 2.110080 6.325639 3.379238 1.105861 4.096416 2.680127 4.015115 5.361324 2.190513 4.033428 2.673872 6.228165 5.227696 6.332392 5.008284 3.991828 5.023019 3.622075 4.196765 0.000000 6.911621 7.916496 7.604336 7.206282 2.098927 7.549872 2.600263 1.107390 3.123759 3.372969 3.420024 4.106799 2.181089 4.523625 3.973644 5.233826 4.553285 5.095246 5.785208 5.364150 6.167705 2.455370 3.643035 1.767365 0.000000 4.995999 5.507715 6.219807 5.157820 2.519575 6.163286 2.757965 3.269040 2.168516 2.859041 1.094328 3.435326 4.763370 3.055872 3.871253 3.408800 2.179839 3.936068 4.145399 4.770027 4.917344 3.644416 3.410382 3.328614 3.222454 0.000000 4.981401 5.504837 5.125502 6.210711 4.170515 8.927191 2.751870 4.871940 2.183497 5.177977 3.443574 1.096830 5.525619 5.190434 6.535842 3.401491 3.933884 2.168105 6.504760 7.622113 7.639878 2.575544 2.909221 5.793827 4.432506 4.339973 0.000000 8.806241 9.592397 9.319936 9.389234 2.827673 7.685116 3.109867 2.202053 4.401469 3.811449 5.244912 5.145635 1.105732 4.952930 4.205617 7.004760 6.533817 6.452657 6.094431 5.510012 6.361648 2.469248 3.604150 3.112695 2.540212 5.114414 4.948443 0.000000 9.604902 10.263132 10.357601 10.003493 2.832236 6.465178 3.785631 2.204302 5.146003 3.201304 5.661993 6.203257 1.103806 4.497581 2.986619 7.791063 7.034783 7.481693 5.346480 4.163132 5.239033 3.633146 4.156358 2.566457 3.107692 5.191050 6.205158 1.784597 0.000000 9.408455 10.369260 10.017211 9.711334 3.483607 7.967728 4.258962 2.196795 5.331252 4.328563 5.803299 6.244769 1.106086 5.698653 4.268831 7.701098 7.031101 7.403140 6.720764 5.563402 6.694775 3.825444 4.964813 2.522386 2.515712 5.443273 6.262696 1.787578 1.792644 0.000000 6.538711 6.347806 7.627858 7.163769 2.730457 4.612031 2.623975 4.191267 2.933384 2.195055 3.073514 3.952950 5.124048 1.095216 3.436585 4.873853 4.145156 4.841884 2.152398 3.903063 3.440814 3.678501 2.159509 4.568661 4.667747 2.886806 4.399893 5.200657 5.104424 6.150853 0.000000 9.270595 9.741888 10.340894 9.407402 2.743324 4.612600 4.163886 2.617228 5.207567 2.193362 5.169806 6.553944 2.916028 3.436349 1.094147 7.558883 6.477928 7.640630 3.904200 2.152335 3.441349 4.609247 4.501402 2.148705 3.672048 4.326625 6.901299 3.817285 2.364805 3.488515 4.363785 0.000000 2.930555 3.578262 4.420639 2.710860 4.967238 8.040888 4.762029 5.563627 3.459791 5.351189 2.194888 3.931193 7.066153 5.210519 6.341887 2.176524 1.094414 3.461430 6.087720 7.070044 6.986520 5.486630 5.334444 5.594331 5.162200 2.540178 5.027977 7.310606 7.637101 7.614483 4.722481 6.798243 0.000000 2.924286 3.595826 2.685566 4.411209 5.969672 10.314808 4.750132 6.624419 3.464509 6.871575 3.935894 2.195713 7.588836 6.688883 8.239081 2.177172 3.460937 1.094405 7.887006 9.235224 9.110548 4.830472 5.021374 7.326801 5.982661 5.030103 2.524885 7.181483 8.348441 8.207492 5.773242 8.661604 4.349716 0.000000 8.355262 7.809158 9.608849 8.783961 4.644622 2.704303 4.964987 5.957972 5.351075 3.457815 5.185709 6.356113 6.737752 2.165195 3.907784 6.922329 6.055454 7.095652 1.097265 3.431689 2.184320 5.974911 4.408291 6.023568 6.671199 4.708594 6.796794 6.994952 6.365551 7.739035 2.456126 5.001432 6.314016 7.996406 0.000000 10.596272 10.717657 11.848689 10.650970 4.652227 2.703672 5.926519 4.979242 6.854453 3.456701 6.620683 8.219968 5.278198 3.906292 2.165896 8.989153 7.806545 9.217175 3.431368 1.097454 2.183722 6.597018 5.927166 4.467399 6.011900 5.675975 8.627791 6.062263 4.510627 5.868797 5.000451 2.456913 7.945925 10.261983 4.348810 0.000000 10.560635 10.029992 11.910947 10.766165 6.295063 1.014850 6.999072 7.323480 7.564878 4.893282 7.264151 8.703119 7.912201 4.082869 4.573793 9.183429 8.151785 9.471509 2.682215 3.381566 2.110820 7.942492 6.539485 7.108217 8.213647 6.546563 9.148404 8.375003 7.273998 8.789559 4.766739 5.507614 8.224408 10.418156 2.494584 3.714914 0.000000 11.331065 11.047603 12.688247 11.412379 6.297845 1.014842 7.294252 7.024522 8.034866 4.893558 7.712660 9.306967 7.458252 4.572842 4.084698 9.869836 8.721620 10.174819 3.381401 2.683543 2.111211 8.140159 7.007494 6.629938 8.006017 6.841336 9.748750 8.083280 6.700355 8.191505 5.507126 4.768085 8.764413 11.183483 3.715462 2.494828 1.742896 0.000000 2.361736 1.001621 3.046473 3.019754 8.455064 10.968393 7.662129 9.317206 6.194948 8.815678 5.652568 5.665376 10.652789 8.192298 10.034142 3.669671 4.406214 4.426696 8.898815 10.610751 10.114881 8.243453 7.820105 9.621396 8.844326 6.418837 6.430386 10.571360 11.244044 11.315979 7.300024 10.679515 4.320236 4.359493 8.643964 11.603375 10.804831 11.856838 0.000000 C15H18N2O3S 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 0 288.2370999999998 AuxInfo=1/0/N:13,8,11,12,19,20,14,15,17,18,7,9,21,10,16,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:39SOO1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s5;s9;s9;s8;s10;s10;s1;s11s16;s12s16;s14;s15;s6s19s20;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4950978 0.1148782 0.1011920 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= 13861 NPrTT= 69872 LenC2= 11495 LenP2D= 35902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.24D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1313.47981459035 -1313.67456932457 -0.194754734225 -1310.65373083205 3.020838492522 -1313.90375124719 -3.250020415145 -1312.86844727266 1.035303974532 -1314.12600413892 -1.257556866261 -1314.17748353094 -0.051479392022 -1314.19728922436 -0.019805693415 -1314.19952652624 -0.002237301884 -1314.20042963761 -0.000903111363 -1314.20070700731 -0.000277369707 -1314.20071642335 -0.000009416040 -1314.20072452781 -0.000008104462 -1314.20072899740 -0.000004469583 -1314.20070714266 0.000021854741 -1314.20070602658 0.000001116076 -1314.20070799099 -0.000001964413 -1314.20070778823 0.000000202759 -1314.20070813525 -0.000000347014 -1314.20070815431 -0.000000019066 -1314.20070815554 -0.000000001232 -1314.20070815590 -0.000000000355 -1314.20070815594 -0.000000000037 -1314.20070815590 0.000000000031 -1314.20070816 24 1.308639239131e+03 -6.522780404147e+03 2.179141135069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712465. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.56D+02 9.81D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.59D+02 2.74D+00. 117 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.93D-01 1.73D-01. 117 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.06D-04 4.66D-03. 84 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.42D-07 3.66D-05. 11 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.93D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.36D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 566 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.231 17.544 215.352 -16.400 -3.894 158.823 498.234 63.223 431.297 -58.120 -22.496 371.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3560.500S 2017-12-17T00:23:30.000+01:00 -88.31869 -18.80065 -18.78290 -18.78280 -14.01471 -13.99792 -9.97033 -9.95004 -9.94400 -9.94267 -9.94224 -9.93798 -9.93714 -9.93508 -9.93473 -9.92967 -9.89570 -9.89551 -9.89505 -9.89470 -9.89313 -7.90923 -5.92882 -5.92792 -5.92633 -1.00160 -0.91600 -0.89854 -0.86686 -0.82893 -0.81531 -0.75286 -0.73764 -0.70881 -0.69437 -0.67469 -0.66669 -0.64190 -0.61259 -0.58316 -0.57242 -0.55347 -0.54627 -0.51817 -0.49824 -0.48159 -0.47458 -0.47129 -0.45752 -0.45108 -0.43874 -0.42341 -0.41963 -0.41021 -0.40805 -0.40021 -0.39011 -0.37910 -0.37364 -0.37115 -0.36419 -0.36172 -0.34848 -0.34723 -0.33944 -0.33315 -0.33144 -0.32876 -0.31093 -0.29313 -0.28453 -0.28040 -0.27466 -0.26466 -0.25863 -0.25435 -0.25021 -0.24474 -0.21724 -0.20725 -0.14115 -0.11921 -0.08482 -0.06706 -0.03653 -0.03009 -0.00084 0.00200 0.01383 0.05050 0.06122 0.06655 0.07005 0.08555 0.08720 0.09484 0.10060 0.10354 0.10876 0.12065 0.12313 0.12672 0.13506 0.13821 0.14787 0.15362 0.16339 0.16561 0.16924 0.17419 0.17681 0.18325 0.19019 0.19446 0.20475 0.21705 0.23270 0.24162 0.24373 0.25946 0.26734 0.27247 0.28272 0.28811 0.29212 0.29477 0.29807 0.30648 0.30841 0.31290 0.32630 0.33084 0.33369 0.34242 0.34830 0.35556 0.35996 0.36703 0.37007 0.37538 0.38316 0.38696 0.38968 0.39247 0.39574 0.40423 0.41659 0.42307 0.42483 0.43013 0.43891 0.44007 0.45037 0.45090 0.46053 0.46913 0.48122 0.49138 0.50254 0.50507 0.51706 0.52166 0.52428 0.55049 0.56326 0.57951 0.59673 0.59717 0.60186 0.61221 0.61499 0.63460 0.64022 0.64582 0.65712 0.66818 0.67800 0.70578 0.70779 0.72716 0.73402 0.75935 0.77111 0.77904 0.79389 0.80790 0.81058 0.81717 0.82499 0.83694 0.87289 0.88197 0.89752 0.90687 0.91337 0.94056 0.94999 0.96079 0.97516 0.97654 0.99139 0.99925 1.01219 1.01963 1.03105 1.05016 1.05544 1.06371 1.07881 1.09022 1.11058 1.11459 1.15869 1.17965 1.20401 1.21947 1.22770 1.24828 1.29515 1.32442 1.35747 1.37571 1.38902 1.41337 1.46406 1.48588 1.50637 1.59067 1.60591 5.01044 5.05091 5.08186 7.30897 22.27696 22.30803 22.51001 22.52273 22.54958 22.56942 22.58739 22.59500 22.62490 22.64549 22.65778 22.69295 22.72677 22.75992 22.79018 31.49996 31.57930 41.35507 41.40961 41.45012 191.54108 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 S O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.991327 -0.569221 -0.506737 -0.505727 -0.194806 -0.708952 -0.563785 -0.399562 0.436584 0.462599 -0.347114 -0.364415 -0.668812 -0.339330 -0.371330 -0.058315 -0.249626 -0.235618 -0.460200 -0.444927 0.521815 0.240097 0.254688 0.225827 0.226429 0.286190 0.244769 0.211538 0.237826 0.216246 0.233318 0.225397 0.282545 0.283056 0.214555 0.212277 0.300502 0.299598 0.381293 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N N C C C C C C C C C C C C C C C 0.991327 -0.187928 -0.506737 -0.505727 -0.194806 -0.108852 -0.069000 0.052695 0.436584 0.462599 -0.060924 -0.119646 -0.003202 -0.106012 -0.145933 -0.058315 0.032919 0.047438 -0.245644 -0.232650 0.521815 0.00000 -2.32767757e+00 1.14825104e-01 -6.51492719e-01 3.00231288e+02 1.75442255e+01 2.15351624e+02 -1.64004038e+01 -3.89351171e+00 1.58822763e+02 -5.3135 -1.9601 -0.0017 -0.0013 0.0004 6.7670 14.5836 20.5653 34.7370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1537 20.5541 34.7367 42.6222 52.1223 72.3893 99.3620 109.5625 127.0764 155.9804 168.1738 176.5091 198.3436 223.0632 240.0646 265.0245 268.1047 284.8415 301.0342 310.4416 313.7980 344.2114 362.5963 368.9699 386.3831 400.2698 406.3893 416.3954 433.1414 486.5983 495.3249 516.9200 540.0753 562.8236 614.9970 627.3616 640.6788 699.2296 706.6591 712.1294 775.1274 791.7153 794.2722 805.7545 816.3412 823.4995 834.2550 853.2184 885.9882 908.4017 924.5265 961.3035 965.7109 985.9062 990.0695 990.7733 994.8252 1016.7096 1021.5061 1044.5311 1056.3624 1073.9053 1113.3058 1127.2019 1140.8335 1174.6614 1183.1704 1200.9155 1204.0629 1245.9246 1281.2895 1287.1818 1308.8435 1323.1796 1330.9175 1351.5446 1375.6724 1387.0255 1389.6545 1394.5591 1406.5219 1442.6960 1455.9672 1468.0507 1468.8447 1481.2949 1493.5402 1525.9833 1574.3006 1589.3244 1596.3575 1633.7819 1655.3754 2955.3003 2981.0220 2985.8427 3003.4353 3037.2533 3074.7128 3090.5737 3115.2099 3117.8632 3127.6385 3147.4034 3153.5722 3157.1056 3164.7519 3170.8097 3479.7487 3574.5006 3715.1070 5.5611 6.9752 4.3153 4.1066 3.6193 5.4310 5.7844 3.6114 4.4961 6.2941 1.8318 2.8442 1.3039 3.9744 2.5877 1.2297 4.3284 3.8572 5.8067 1.0515 4.0351 6.5054 3.8562 4.1176 3.1557 4.0535 2.9355 2.8376 6.4386 2.8892 3.4109 2.2180 4.9102 6.3407 6.9546 5.5853 6.5639 3.6991 3.6098 3.4778 4.0259 1.2791 1.2496 1.7911 2.0120 2.4948 11.4972 1.2555 2.2449 1.3927 1.3423 1.5196 12.2096 1.9527 2.6092 2.9181 2.1797 1.5189 2.0212 1.3698 1.8424 1.9368 1.3328 1.9203 1.3284 1.6468 1.5660 1.3185 1.6712 1.6180 1.2807 1.3120 2.6020 1.4681 1.4185 1.2959 5.5730 1.2478 3.6033 3.0730 2.4049 2.4280 1.3796 1.1588 1.6489 1.0637 1.1120 2.9304 6.7797 6.1818 6.8640 1.2165 4.9753 1.0592 1.0364 1.0617 1.1003 1.1015 1.0996 1.1005 1.0887 1.0877 1.0897 1.0940 1.0883 1.0938 1.0953 1.0969 1.0661 1.0446 1.1041 0.0006 0.0017 0.0031 0.0044 0.0058 0.0168 0.0336 0.0255 0.0428 0.0902 0.0305 0.0522 0.0302 0.1165 0.0879 0.0509 0.1833 0.1844 0.3100 0.0597 0.2341 0.4541 0.2987 0.3303 0.2776 0.3826 0.2856 0.2899 0.7117 0.4031 0.4931 0.3492 0.8438 1.1834 1.5498 1.2952 1.5874 1.0656 1.0621 1.0391 1.4252 0.4724 0.4645 0.6852 0.7900 0.9968 4.7146 0.5385 1.0383 0.6771 0.6760 0.8274 6.7088 1.1183 1.5069 1.6877 1.2710 0.9250 1.2427 0.8806 1.2113 1.3160 0.9733 1.4375 1.0186 1.3388 1.2916 1.1204 1.4275 1.4798 1.2388 1.2808 2.6263 1.5145 1.4804 1.3947 6.2139 1.4143 4.0998 3.5212 2.8031 2.9775 1.7231 1.4714 2.0960 1.3752 1.4614 4.0205 9.9000 9.2000 10.3060 1.9131 8.0327 5.4505 5.4266 5.5769 5.8481 5.9870 6.1249 6.1934 6.2250 6.2297 6.2802 6.3854 6.3768 6.4233 6.4633 6.4976 7.6056 7.8639 8.9781 0.2092 0.7820 1.3405 1.7611 0.3273 0.2213 2.6812 0.4553 0.2077 0.6913 44.4553 8.5358 1.8322 11.6670 1.3800 309.8153 48.5030 49.0248 11.8274 0.0552 7.7089 1.6096 4.0080 7.2652 0.5310 40.4163 1.7775 0.0295 36.1887 7.1117 6.6128 22.6802 39.0817 140.5308 4.6607 24.1838 0.0905 22.2129 4.3762 0.5785 6.3078 0.8491 16.7752 98.5815 10.1886 28.4531 68.8512 1.3960 20.0916 1.3325 0.1773 16.8232 94.9865 26.0350 7.3950 0.6872 3.7999 2.6034 9.9474 35.7228 90.2776 14.9969 2.9698 19.7370 9.4409 17.8155 5.6374 15.5018 43.5006 99.0378 24.4791 13.5889 72.5328 15.8602 6.9138 31.8375 19.9882 32.3796 25.7360 39.1940 8.5151 18.5432 31.2030 2.7860 12.8056 3.3150 12.2759 500.8551 0.5399 12.9911 4.7151 130.2074 40.8013 38.4752 30.5107 37.5862 13.9528 9.7948 47.2928 44.4568 12.2126 48.3503 9.5213 26.8078 2.7777 11.4106 1.9875 1.3172 40.1991 75.7205 18.2077 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.06 0.03 0.17 0.13 -0.09 0.02 0.16 0.15 -0.01 -0.05 0.00 0.01 -0.08 -0.04 -0.19 0.08 0.06 0.00 -0.12 -0.06 0.10 -0.08 -0.02 0.01 -0.07 -0.04 -0.04 -0.04 -0.02 0.00 -0.14 -0.09 0.02 0.03 0.02 0.16 -0.01 0.01 -0.09 -0.07 0.01 -0.03 0.03 -0.01 0.03 0.00 -0.01 0.01 -0.10 -0.08 0.03 0.07 0.04 -0.14 -0.03 0.03 -0.08 0.07 0.02 -0.14 0.04 0.04 -0.02 -0.13 -0.13 -0.01 -0.18 -0.03 0.10 -0.07 -0.02 0.13 -0.14 -0.04 0.00 -0.21 -0.14 0.03 0.08 0.06 0.16 -0.03 0.01 0.13 0.06 0.03 0.23 -0.01 0.02 -0.10 -0.12 0.00 0.01 0.05 -0.02 0.01 -0.15 -0.11 0.04 0.15 0.10 -0.19 -0.06 0.05 -0.08 0.12 0.02 -0.23 0.06 0.08 -0.19 0.12 0.07 0.19 0.16 -0.09 0.05 0.06 -0.02 -0.02 -0.09 0.22 0.01 -0.03 -0.23 0.15 0.29 0.04 0.01 -0.07 0.05 -0.16 0.07 -0.15 -0.01 -0.05 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