Gaussian 09 GINC-KIMIK2024 CBGUSER 000145176 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.69049999999976 0 1 AuxInfo=1/0/N:16,14,25,23,24,19,20,12,10,22,18,8,21,9,7,5,11,15,17,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:44ClON2N2C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s6s7;s2;s5;s9;s7s10;s2;s5;s4;s7;s1s13;s13;s11;s11;s15s17;s15s18;s19;s20;s23s24;s8;s9;s9;s10;s12;s14;s14;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8479.inp" -scrdir="/scratch/" chk=000145176.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145176 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 17 9 13 4 6 15 6 10 14 8 8 12 16 26 11 27 28 12 29 19 20 30 17 18 31 32 33 21 22 34 35 36 21 22 37 23 38 24 39 40 41 25 42 25 43 44 1.7249 1.4222 1.37 1.2535 1.4054 1.3984 1.3923 1.3949 1.4937 1.3923 1.3949 1.3949 1.4911 1.0876 1.4915 1.0988 1.097 1.3947 1.0867 1.3949 1.3948 1.0867 1.3914 1.3916 1.0954 1.0948 1.0952 1.3949 1.3949 1.0944 1.0954 1.0953 1.3948 1.3948 1.0863 1.395 1.0868 1.3949 1.0868 1.0879 1.0871 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 6 6 10 3 3 5 8 8 12 6 6 7 2 2 2 11 11 27 5 5 12 9 9 19 7 7 10 2 2 17 5 5 5 31 31 32 4 4 21 7 7 7 34 34 35 1 1 13 13 13 22 11 11 23 11 11 24 15 15 17 15 15 18 19 19 25 20 20 25 23 23 24 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 6 15 10 14 14 5 8 8 12 16 16 7 26 26 11 27 28 27 28 28 12 29 29 19 20 20 10 30 30 17 18 18 31 32 33 32 33 33 21 22 22 34 35 36 35 36 36 13 21 21 22 37 37 23 38 38 24 39 39 17 40 40 18 41 41 25 42 42 25 43 43 24 44 44 116.7769 109.9867 110.0104 119.8206 121.168 119.0114 120.593 119.0432 120.3637 119.9898 120.0166 119.9936 119.8209 120.0451 120.134 109.3948 111.2702 109.2155 109.6333 110.2024 107.0996 119.9957 120.9312 119.073 120.0051 119.9995 119.9954 120.0092 120.6911 119.2994 120.9864 118.5237 120.4899 111.7743 110.3387 110.7242 107.6726 106.9723 109.2367 120.024 119.9794 119.9966 110.0727 111.2135 111.0985 108.6512 108.725 106.9778 121.1951 119.0487 119.7563 119.7539 121.1148 119.1285 120.004 120.6912 119.3046 120.0045 120.713 119.2824 120.0026 119.6651 120.3323 120.0008 120.5371 119.4619 119.9981 119.9982 120.0037 119.9991 120.0135 119.9874 119.999 120.0008 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 6 4 4 3 3 10 10 14 14 6 6 14 14 6 6 6 10 10 10 3 3 5 5 12 12 16 16 8 8 16 16 8 8 8 12 12 12 2 2 27 27 28 28 5 5 29 29 9 9 20 20 9 9 19 19 2 2 18 18 2 2 17 17 4 4 22 22 4 4 21 21 1 1 13 13 13 13 37 37 11 11 38 38 11 11 39 39 19 19 42 42 20 20 43 43 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 9 9 9 13 13 4 6 6 15 15 6 6 6 6 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 12 12 12 12 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 27 28 17 18 15 5 8 21 22 3 8 3 8 12 29 12 29 31 32 33 31 32 33 7 26 7 26 6 26 6 26 10 30 10 30 34 35 36 34 35 36 19 20 19 20 19 20 7 30 7 30 23 38 23 38 24 39 24 39 1 21 1 21 22 37 22 37 17 40 17 40 18 41 18 41 15 40 15 40 15 41 15 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 151.781 30.4957 -87.5272 -119.9531 60.0039 179.9891 90.0675 -90.0063 89.992 -89.9972 179.9441 0.0188 -0.0171 -179.9423 -0.0215 179.8955 179.9405 -0.1425 171.1073 -69.1105 51.9495 -8.8542 110.9281 -128.012 -179.9315 0.1278 -0.0051 -179.9458 -0.006 179.9347 -179.9547 -0.0141 0.0032 -179.85 179.952 0.0987 88.49 -151.0413 -31.9965 -91.4587 29.01 148.0548 -90.0199 90.0042 32.2509 -147.725 149.8912 -30.0847 0.0105 179.8658 -179.908 -0.0527 -179.9818 0.19 -0.006 -179.8341 179.9836 -0.1479 0.0078 179.8763 -0.0889 179.9556 179.9549 -0.0006 -179.9567 0.657 0.0006 -179.3858 -179.9941 0.0537 -0.0048 -179.9571 179.9941 -0.1736 0.0048 179.8372 -179.9537 -0.0018 0.0027 179.9546 -0.0027 -179.8368 179.3959 -0.4383 0.0054 -179.9464 179.8359 -0.1159 -0.009 179.9551 -179.8794 0.0848 -0.0066 -179.9747 179.9452 -0.023 0.0084 179.9765 -179.9557 0.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 13870 LenP2D= 42347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.14D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00030 0.00080 0.00529 0.00729 0.01160 0.01586 0.01603 0.01673 0.01809 0.01941 0.02072 0.02116 0.02136 0.02147 0.02153 0.02155 0.02157 0.02157 0.02159 0.02161 0.02164 0.02168 0.02173 0.02175 0.02180 0.02186 0.02197 0.02210 0.02247 0.02330 0.02442 0.02495 0.02664 0.06520 0.06791 0.06939 0.07144 0.07157 0.07278 0.07314 0.10908 0.14123 0.14865 0.15555 0.15766 0.15860 0.15924 0.15974 0.16001 0.16002 0.16004 0.16013 0.16015 0.16022 0.16033 0.16078 0.16123 0.16145 0.16224 0.18766 0.20423 0.21967 0.22015 0.22246 0.22458 0.23024 0.23306 0.23459 0.24243 0.24620 0.24820 0.24953 0.25003 0.25311 0.25392 0.27071 0.27865 0.30023 0.30924 0.33129 0.33291 0.33755 0.33813 0.34106 0.34126 0.34205 0.34223 0.34284 0.34323 0.34723 0.34927 0.34986 0.35110 0.35160 0.35182 0.35198 0.35239 0.35269 0.35281 0.35388 0.35732 0.36079 0.37438 0.41854 0.41952 0.42381 0.42484 0.42582 0.43293 0.43674 0.44284 0.45390 0.45641 0.46480 0.46482 0.46596 0.46715 0.46765 0.46880 0.47842 0.48380 0.49194 0.50967 0.53647 0.89028 RFO step: Lambda=-1.60014468D-09. 1 2 0.00024391 0.00000011 0.00000010 0.00000000 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 R44 R45 R46 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 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 3.43932 2.77869 2.62236 2.47667 2.70286 2.69554 2.70334 2.67671 2.86582 2.69368 2.65933 2.69045 2.87089 2.06917 2.87066 2.09793 2.09825 2.66534 2.07161 2.67320 2.67946 2.07366 2.69700 2.68218 2.08578 2.08682 2.08705 2.69795 2.67733 2.09086 2.09064 2.08467 2.63205 2.65978 2.06559 2.67289 2.06601 2.66715 2.07511 2.06633 2.06791 2.67018 2.07076 2.67375 2.07055 2.07056 2.06274 2.00837 2.00034 2.04887 2.12439 2.10993 2.01750 2.15780 2.10788 2.05928 2.12053 2.10338 2.11554 2.05632 2.11132 1.89706 1.90648 1.90535 1.93210 1.93170 1.89089 2.12218 2.07462 2.08639 2.12987 2.06740 2.08591 2.11262 2.08339 2.08718 2.03604 2.17999 2.06716 1.93182 1.94268 1.94254 1.89432 1.89354 1.85640 2.17550 2.02354 2.08414 1.94225 1.94255 1.94499 1.86911 1.88051 1.88105 2.07012 2.08716 2.12591 2.09775 2.10009 2.08534 2.09328 2.08090 2.10901 2.10183 2.09516 2.08619 2.08378 2.07568 2.12372 2.10763 2.06393 2.11163 2.10319 2.08618 2.09381 2.09496 2.09149 2.09674 2.08720 2.09890 2.09708 -3.13258 1.04080 -1.02393 3.13547 -0.00592 -3.13769 -3.13503 0.00867 0.00436 -3.13883 -3.13915 0.00040 0.00304 -3.14060 -0.00013 3.14143 3.14088 -0.00075 -3.13500 -1.02669 1.04094 0.00720 2.11552 -2.10004 3.13885 -0.00204 -0.00052 -3.14142 0.00035 3.14122 -3.14017 0.00070 -0.00007 -3.14157 3.14046 -0.00104 2.08453 -2.11529 -0.01493 -1.05596 1.02740 3.12776 0.02503 -3.11962 2.11898 -1.02566 -2.06731 1.07124 -0.00003 3.14146 -3.14159 -0.00010 3.13802 -0.00474 -0.00049 3.13993 -3.13764 0.00402 0.00098 -3.14054 -0.00016 -3.14051 3.14124 0.00089 3.14009 -0.00136 -0.00130 3.14044 3.13918 -0.00164 -0.00077 -3.14159 -3.13974 0.00160 0.00036 -3.14149 -3.14020 0.00060 0.00015 3.14095 0.00069 -3.14064 -3.14104 0.00081 -0.00031 3.14116 -3.14071 0.00076 -0.00068 3.14150 3.14085 -0.00016 0.00062 -3.14145 -3.14085 0.00026 -0.00013 -3.14124 3.14088 -0.00023 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00011 0.00011 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00005 0.00001 0.00002 0.00005 0.00006 0.00092 0.00092 0.00089 0.00088 0.00088 0.00085 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 -0.00004 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 0.00013 0.00011 -0.00007 -0.00007 -0.00001 0.00000 0.00003 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00007 -0.00007 0.00002 0.00002 0.00006 0.00007 0.00101 0.00102 0.00099 0.00096 0.00097 0.00094 -0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 3.43933 2.77870 2.62235 2.47669 2.70284 2.69549 2.70335 2.67669 2.86582 2.69367 2.65933 2.69044 2.87089 2.06916 2.87065 2.09792 2.09825 2.66535 2.07161 2.67318 2.67947 2.07366 2.69700 2.68219 2.08578 2.08682 2.08705 2.69797 2.67733 2.09086 2.09065 2.08466 2.63205 2.65977 2.06559 2.67289 2.06601 2.66715 2.07511 2.06633 2.06791 2.67018 2.07076 2.67376 2.07055 2.07056 2.06275 2.00834 2.00036 2.04887 2.12437 2.10994 2.01749 2.15782 2.10788 2.05928 2.12052 2.10339 2.11555 2.05633 2.11130 1.89704 1.90648 1.90537 1.93210 1.93170 1.89090 2.12218 2.07463 2.08638 2.12987 2.06740 2.08592 2.11262 2.08340 2.08716 2.03605 2.17999 2.06715 1.93182 1.94268 1.94254 1.89431 1.89354 1.85640 2.17552 2.02354 2.08412 1.94226 1.94255 1.94499 1.86911 1.88053 1.88103 2.07012 2.08716 2.12591 2.09775 2.10009 2.08534 2.09327 2.08091 2.10900 2.10183 2.09516 2.08620 2.08379 2.07567 2.12373 2.10764 2.06392 2.11162 2.10319 2.08617 2.09382 2.09496 2.09149 2.09673 2.08720 2.09891 2.09707 -3.13246 1.04093 -1.02382 3.13540 -0.00600 -3.13770 -3.13503 0.00870 0.00441 -3.13880 -3.13913 0.00039 0.00306 -3.14061 -0.00013 3.14142 3.14088 -0.00076 -3.13500 -1.02668 1.04095 0.00721 2.11553 -2.10003 3.13884 -0.00206 -0.00050 -3.14140 0.00032 3.14120 -3.14024 0.00064 -0.00006 -3.14155 3.14052 -0.00097 2.08554 -2.11427 -0.01394 -1.05500 1.02838 3.12870 0.02500 -3.11965 2.11894 -1.02570 -2.06734 1.07120 -0.00004 3.14145 -3.14158 -0.00009 3.13801 -0.00474 -0.00050 3.13993 -3.13762 0.00402 0.00100 -3.14055 -0.00018 -3.14053 3.14123 0.00088 3.14008 -0.00135 -0.00131 3.14044 3.13917 -0.00165 -0.00076 -3.14158 -3.13975 0.00161 0.00033 -3.14150 -3.14018 0.00062 0.00015 3.14095 0.00072 -3.14062 -3.14102 0.00082 -0.00031 3.14116 -3.14072 0.00075 -0.00069 3.14149 3.14085 -0.00014 0.00061 -3.14145 -3.14086 0.00026 -0.00011 -3.14123 3.14088 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001938 0.000244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.371562e-09 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 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 17 9 13 4 6 15 6 10 14 8 8 12 16 26 11 27 28 12 29 19 20 30 17 18 31 32 33 21 22 34 35 36 21 22 37 23 38 24 39 40 41 25 42 25 43 44 1.82 1.4704 1.3877 1.3106 1.4303 1.4264 1.4305 1.4165 1.5165 1.4254 1.4073 1.4237 1.5192 1.095 1.5191 1.1102 1.1103 1.4104 1.0962 1.4146 1.4179 1.0973 1.4272 1.4194 1.1037 1.1043 1.1044 1.4277 1.4168 1.1064 1.1063 1.1032 1.3928 1.4075 1.0931 1.4144 1.0933 1.4114 1.0981 1.0935 1.0943 1.413 1.0958 1.4149 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 3 6 6 10 3 3 5 8 8 12 6 6 7 2 2 2 11 11 27 5 5 12 9 9 19 7 7 10 2 2 17 5 5 5 31 31 32 4 4 21 7 7 7 34 34 35 1 1 13 13 13 22 11 11 23 11 11 24 15 15 17 15 15 18 19 19 25 20 20 25 23 23 24 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 6 15 10 14 14 5 8 8 12 16 16 7 26 26 11 27 28 27 28 28 12 29 29 19 20 20 10 30 30 17 18 18 31 32 33 32 33 33 21 22 22 34 35 36 35 36 36 13 21 21 22 37 37 23 38 38 24 39 39 17 40 40 18 41 41 25 42 42 25 43 43 24 44 44 118.1865 115.071 114.6109 117.3914 121.7184 120.8903 115.594 123.6331 120.7728 117.9879 121.4973 120.5147 121.2118 117.8185 120.9697 108.6934 109.2331 109.1688 110.7012 110.6784 108.3398 121.5918 118.867 119.5412 122.0326 118.4534 119.5138 121.0444 119.3693 119.5863 116.6565 124.9041 118.4394 110.6849 111.3073 111.2996 108.5363 108.4921 106.3637 124.6471 115.9403 119.4125 111.2825 111.2998 111.44 107.0922 107.7454 107.7765 118.609 119.5853 121.8057 120.1922 120.3265 119.4813 119.9359 119.2266 120.8375 120.4262 120.0439 119.53 119.3921 118.9275 121.6804 120.7581 118.2546 120.9873 120.5039 119.5295 119.9666 120.0325 119.8334 120.1341 119.5876 120.2584 120.154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 6 4 4 3 3 10 10 14 14 6 6 14 14 6 6 6 10 10 10 3 3 5 5 12 12 16 16 8 8 16 16 8 8 8 12 12 12 2 2 27 27 28 28 5 5 29 29 9 9 20 20 9 9 19 19 2 2 18 18 2 2 17 17 4 4 22 22 4 4 21 21 1 1 13 13 13 13 37 37 11 11 38 38 11 11 39 39 19 19 42 42 20 20 43 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 9 9 9 13 13 4 6 6 15 15 6 6 6 6 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 12 12 12 12 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 27 28 17 18 15 5 8 21 22 3 8 3 8 12 29 12 29 31 32 33 31 32 33 7 26 7 26 6 26 6 26 10 30 10 30 34 35 36 34 35 36 19 20 19 20 19 20 7 30 7 30 23 38 23 38 24 39 24 39 1 21 1 21 22 37 22 37 17 40 17 40 18 41 18 41 15 40 15 40 15 41 15 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 -179.4834 59.6335 -58.6669 179.6489 -0.3393 -179.7764 -179.6241 0.4969 0.2496 -179.8415 -179.8598 0.023 0.1742 -179.943 -0.0074 179.9906 179.9589 -0.0431 -179.6224 -58.8248 59.6413 0.4128 121.2104 -120.3236 179.8431 -0.1169 -0.03 -179.99 0.0199 179.9786 -179.9185 0.0403 -0.0041 -179.9985 179.9349 -0.0595 119.4347 -121.1973 -0.8556 -60.502 58.8659 179.2076 1.4339 -178.7408 121.4088 -58.7659 -118.448 61.3772 -0.0019 179.9925 -180.0 -0.0056 179.7953 -0.2716 -0.0282 179.9049 -179.7734 0.2304 0.0564 -179.9398 -0.009 -179.9382 179.98 0.0508 179.9137 -0.0781 -0.0743 179.9338 179.8618 -0.094 -0.0442 -180.0 -179.8936 0.0919 0.0204 -179.9942 -179.9202 0.0343 0.0084 179.9629 0.0398 -179.9453 -179.9683 0.0466 -0.0177 179.9754 -179.9497 0.0434 -0.0387 179.9946 179.9575 -0.0091 0.0355 -179.9918 -179.9575 0.0151 -0.0073 -179.98 179.9593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.69049999999976 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0.71641 0.92352 0.90177 0.93128 0.21741 0.17885 0.23184 1.17431 0.81388 0.74282 0.68380 0.92160 0.83982 0.85563 0.09707 -0.02857 0.26067 1.17431 0.81406 0.75220 0.51519 0.93056 0.93369 0.78514 0.03828 0.12661 0.24738 1.17437 0.81400 0.75532 0.53475 0.93840 0.87309 0.81890 0.15280 0.13559 0.20694 1.17437 0.81401 0.75535 0.52936 0.92435 0.88879 0.81751 0.04238 0.23094 0.22540 1.17430 0.81399 0.74862 0.52895 0.90699 0.94081 0.80044 0.07987 0.16697 0.23011 1.17432 0.81405 0.74923 0.54640 0.92913 0.92849 0.78466 0.13375 0.12797 0.24177 1.17438 0.81411 0.75688 0.50088 0.92039 0.88649 0.81910 -0.03122 0.18470 0.20528 1.17438 0.81412 0.75671 0.50130 0.93529 0.87475 0.81557 0.09441 0.08270 0.18150 1.17439 0.81414 0.75722 0.51363 0.94108 0.87170 0.81032 0.12739 0.07614 0.15097 0.51776 0.23672 0.51803 0.26934 0.52266 0.27324 0.52067 0.23659 0.52068 0.23949 0.51489 0.25561 0.51266 0.24825 0.51138 0.24867 0.51202 0.24942 0.51391 0.26075 0.51411 0.26165 0.51608 0.23650 0.51985 0.24025 0.52026 0.23970 0.51207 0.23042 0.51626 0.24143 0.52046 0.24673 0.52055 0.24723 0.52040 0.24476 0.9477 1.6025 -1.5896 2.4481 -128.0189 -137.6680 -160.7455 -3.6859 3.6576 3.1321 14.1252 4.4762 -18.6014 -3.6859 3.6576 3.1321 31.0076 53.1220 -16.0074 26.9604 20.3851 -27.5865 -2.8068 8.6930 -6.2323 -32.2364 -17661.9530 -1746.2374 -714.8437 -30.3551 -35.9811 -157.7825 64.2778 57.8097 51.8583 -3394.1991 -3714.5560 -415.2873 174.3560 16.7068 6.4028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.69049999999976 AuxInfo=1/0/N:16,14,25,23,24,19,20,12,10,22,18,8,21,9,7,5,11,15,17,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:44ClON2N2C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s6s7;s2;s5;s9;s7s10;s2;s5;s4;s7;s1s13;s13;s11;s11;s15s17;s15s18;s19;s20;s23s24;s8;s9;s9;s10;s12;s14;s14;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943052 0.000000 5.382462 6.357976 0.000000 5.311849 5.655458 1.310600 0.000000 7.248634 8.675245 2.420743 3.593861 0.000000 6.774238 7.760612 1.430293 2.313449 1.430547 0.000000 9.177581 9.836555 3.797022 4.181600 2.886711 2.468039 0.000000 7.854384 8.429552 2.517154 2.775175 2.482928 1.425436 1.407255 0.000000 4.402649 1.470418 7.406614 6.524654 9.793107 8.756182 10.647703 9.249005 0.000000 8.663831 10.043880 3.712233 4.744947 1.416452 2.432542 2.467277 2.811703 11.118835 0.000000 4.970251 2.429315 8.744419 7.945599 11.089306 10.127125 12.100326 10.696315 1.519087 12.446305 0.000000 9.520089 10.559486 4.243127 4.980381 2.467554 2.814312 1.423727 2.426486 11.502166 1.410435 12.904121 0.000000 2.799438 1.387695 5.014438 4.269180 7.370074 6.401436 8.449669 7.042542 2.452641 8.718334 3.730023 9.190128 0.000000 6.535634 8.416533 2.845729 4.156267 1.516527 2.574389 4.403208 3.881853 9.676251 2.551828 10.843604 3.856412 7.224316 0.000000 4.116125 4.230654 2.304218 1.426416 4.724541 3.608882 5.607727 4.201536 5.148868 5.996473 6.541931 6.363055 2.845868 4.930975 0.000000 10.384963 10.729190 5.071032 5.170331 4.405825 3.868356 1.519210 2.553882 11.387072 3.857107 12.880272 2.555681 9.347758 5.922264 6.568123 0.000000 1.820012 2.395756 4.173372 3.773214 6.376073 5.603272 7.863569 6.481523 3.744994 7.771570 4.816844 8.416342 1.427193 6.028531 2.435187 8.940143 0.000000 4.116701 2.488837 4.757304 3.719113 7.178032 6.013585 7.772517 6.382540 2.897413 8.428544 4.394269 8.688323 1.419350 7.327962 2.455187 8.490227 2.445570 0.000000 4.492906 2.747687 9.007952 8.386110 11.245422 10.428983 12.566521 11.160910 2.566760 12.640882 1.414595 13.240437 4.131056 10.809954 6.959758 13.476127 4.869952 5.136493 0.000000 6.387414 3.751419 9.930074 9.036406 12.311999 11.278956 13.131134 11.739488 2.523994 13.642259 1.417910 14.016500 4.950249 12.148882 7.670649 13.805672 6.145106 5.358690 2.446991 0.000000 2.784870 3.691200 2.783950 2.527556 5.000135 4.214227 6.509000 5.143750 4.915407 6.387809 6.118190 7.025768 2.464176 4.760911 1.427694 7.641865 1.392823 2.837931 6.254906 7.395375 0.000000 4.627063 3.752041 3.577343 2.410388 5.971963 4.723778 6.375096 4.992564 4.304263 7.155231 5.795390 7.329213 2.450494 6.313861 1.416780 7.085490 2.807116 1.407494 6.471397 6.760002 2.456069 0.000000 5.632569 4.161542 10.382063 9.791167 12.583828 11.807469 13.969696 12.565158 3.857489 13.986989 2.449216 14.621113 5.543196 12.081678 8.365176 14.889488 6.221704 6.538121 1.414430 2.818961 7.613333 7.882592 0.000000 7.233143 4.882908 11.189357 10.351717 13.542860 12.562204 14.477360 13.079568 3.830803 14.895496 2.455498 15.324863 6.177208 13.290476 8.963693 15.186192 7.261953 6.713504 2.829593 1.411397 8.573267 8.120088 2.443918 0.000000 6.914866 5.050655 11.396940 10.694127 13.671234 12.807136 14.869467 13.462501 4.356128 15.058632 2.837605 15.609288 6.428618 13.263272 9.273762 15.694999 7.298294 7.222336 2.454821 2.448035 8.672118 8.616481 1.413001 1.414887 0.000000 7.751361 7.942033 2.737673 2.448598 3.456764 2.165074 2.182916 1.094955 8.622213 3.906032 10.106571 3.433104 6.561391 4.738267 3.804750 2.787322 6.211989 5.725829 10.689114 11.067415 4.971263 4.318400 12.102654 12.436059 12.914356 0.000000 4.930799 2.114260 7.426829 6.466975 9.823773 8.726717 10.504012 9.123183 1.110175 11.112135 2.175412 11.418097 2.739808 9.805306 5.157187 11.167633 4.076036 2.839447 3.301513 2.825410 5.106914 4.183942 4.500347 4.165427 4.851755 8.440035 0.000000 4.924916 2.113572 7.412840 6.452228 9.810004 8.710572 10.482421 9.102827 1.110349 11.096235 2.175255 11.398696 2.732087 9.796572 5.144093 11.142739 4.067144 2.829714 3.284449 2.843180 5.095397 4.171670 4.486511 4.175782 4.848997 8.417712 1.800303 0.000000 9.208603 10.817565 4.587400 5.713998 2.169653 3.428375 3.454613 3.907874 11.957906 1.096248 13.238575 2.171585 9.527938 2.745581 6.891574 4.726478 8.487670 9.342996 13.346086 14.474429 7.129876 8.114149 14.662480 15.693677 15.784592 5.002277 11.986243 11.971757 0.000000 10.598484 11.653700 5.340083 6.058507 3.453696 3.911601 2.182558 3.422273 12.583011 2.172967 13.992425 1.097333 10.282365 4.724281 7.450610 2.755930 9.513089 9.755159 14.337319 15.093738 8.122144 8.384794 15.718375 16.408627 16.703837 4.346977 12.484741 12.464470 2.492730 0.000000 7.381161 9.425036 3.934724 5.243372 2.168092 3.482492 4.898397 4.651003 10.716190 2.639960 11.844882 4.048893 8.268721 1.103748 6.032498 6.387190 7.029789 8.419684 11.745448 13.169711 5.805767 7.417495 12.983647 14.282200 14.200009 5.604220 10.862675 10.853353 2.368427 4.719062 0.000000 5.948643 7.905332 2.816584 4.062471 2.176326 2.893347 4.916109 4.240727 9.191618 3.290593 10.313738 4.509973 6.761351 1.104299 4.650772 6.411385 5.530280 6.960700 10.232728 11.634903 4.331132 6.040683 11.484181 12.746819 12.681607 4.976569 9.435913 9.259553 3.524170 5.407065 1.792402 0.000000 5.980957 7.927249 2.829766 4.071614 2.176321 2.898576 4.915339 4.243688 9.211720 3.285541 10.337922 4.505869 6.781447 1.104417 4.665418 6.410858 5.555496 6.974403 10.266110 11.654001 4.355691 6.051062 11.519612 12.769457 12.711689 4.981574 9.283654 9.447419 3.516170 5.401264 1.792000 1.768169 0.000000 11.036488 11.408140 5.739210 5.879403 4.912070 4.511054 2.180006 3.282251 12.061399 4.215940 13.550571 2.882929 10.032113 6.401102 7.266351 1.106437 9.615632 9.177821 14.143706 14.469997 8.316955 7.782715 15.553424 15.848441 16.358673 3.549442 11.905575 11.743689 4.968924 2.823252 6.776722 6.803605 7.031622 0.000000 11.061926 11.433759 5.752261 5.894626 4.913110 4.519130 2.180135 3.292346 12.088002 4.209281 13.580178 2.872313 10.055924 6.401983 7.285187 1.106320 9.639166 9.199295 14.178418 14.497058 8.338162 7.801659 15.590157 15.878283 16.393114 3.565840 11.795999 11.904731 4.958404 2.803177 6.775403 7.032869 6.806036 1.779798 0.000000 10.187997 10.236203 5.065302 4.880874 4.925786 4.086506 2.179483 2.663358 10.775161 4.645997 12.285582 3.474951 8.875200 6.419888 6.201872 1.103158 8.627612 7.896808 12.974920 13.134262 7.406699 6.514104 14.388493 14.530350 15.117992 2.436875 10.509590 10.485804 5.607584 3.826749 7.026494 6.821301 6.818923 1.784711 1.784969 0.000000 4.984598 2.772149 5.709980 4.575874 8.121009 6.889320 8.456846 7.100723 2.583944 9.320359 4.088588 9.471294 2.185421 8.360116 3.439988 9.026737 3.443930 1.093063 5.087930 4.806741 3.930953 2.165669 6.428625 6.208495 6.909011 6.330816 2.337562 2.331360 10.272068 10.513894 9.457700 8.008939 8.020120 9.702986 9.723952 8.329414 0.000000 3.468342 2.343682 8.262617 7.761472 10.420594 9.692274 11.917412 10.521069 2.774279 11.828516 2.169470 12.505361 3.623609 9.895513 6.346491 12.911640 4.089561 4.831989 1.093283 3.434181 5.480855 6.061887 2.186604 3.922836 3.449106 10.136133 3.553213 3.527141 12.485658 13.602041 10.798601 9.304066 9.342687 13.576560 13.613033 12.484364 5.017542 0.000000 6.979467 4.142606 9.973450 8.974825 12.386360 11.265879 12.963599 11.595720 2.718852 13.670857 2.185263 13.936027 5.143087 12.357120 7.675178 13.526533 6.463621 5.255879 3.443730 1.098103 7.604007 6.609670 3.917048 2.173858 3.440022 10.844101 2.745735 2.780372 14.556013 14.994453 13.409648 11.882341 11.894876 14.184659 14.207246 12.788060 4.513290 4.342442 0.000000 2.938938 4.571324 2.490640 2.775998 4.348815 3.846833 6.279569 5.003055 5.886217 5.764384 6.992269 6.581390 3.462460 3.859755 2.178115 7.555424 2.176072 3.931220 6.968290 8.318070 1.093455 3.440409 8.271033 9.434251 9.417108 5.067477 6.116511 6.104833 6.392326 7.661441 4.853797 3.396234 3.428654 8.203759 8.224225 7.479035 5.024174 6.093603 8.597052 0.000000 5.721112 4.662565 3.879747 2.578555 6.134262 4.770568 6.024473 4.717199 4.977138 7.172805 6.495421 7.133333 3.448825 6.718985 2.161619 6.521742 3.901107 2.182763 7.314145 7.309481 3.438253 1.094290 8.710210 8.705275 9.332939 3.862703 4.727484 4.715173 8.197688 8.137298 7.813248 6.536819 6.541845 7.212744 7.228891 5.825446 2.508863 7.001853 7.006023 4.329055 0.000000 5.695340 4.778715 10.749636 10.276104 12.851465 12.179730 14.427689 13.033337 4.738644 14.265445 3.439101 14.988985 6.114743 12.227561 8.861436 15.425796 6.581210 7.241752 2.174678 3.914754 7.965974 8.529609 1.095799 3.438184 2.178106 12.648717 5.411823 5.392416 14.875322 16.084196 13.071118 11.606800 11.647934 16.084721 16.124506 14.987489 7.256698 2.514984 5.012845 8.504199 9.424299 0.000000 8.309305 5.867287 12.103202 11.209007 14.480221 13.454086 15.290117 13.902538 4.698605 15.815145 3.446107 16.189334 7.112353 14.283486 9.845770 15.930045 8.260532 7.520085 3.925267 2.175137 9.542736 8.915333 3.438907 1.095686 2.181510 13.209570 4.910328 4.927103 16.640161 17.265003 15.289885 13.751084 13.770495 16.587114 16.615140 15.227052 6.905683 5.018493 2.497715 10.436535 9.414389 4.346686 0.000000 7.812633 6.114416 12.442628 11.766466 14.692958 13.858387 15.944902 14.537720 5.451772 16.087294 3.933297 16.665263 7.497861 14.238308 10.343570 16.783765 8.317144 8.316004 3.447682 3.441484 9.700089 9.708259 2.181147 2.181728 1.095692 14.001581 5.925619 5.922505 16.792180 17.760990 15.153024 13.643306 13.675009 17.445374 17.481263 16.212091 8.001425 4.356142 4.344557 10.408831 10.428615 2.512468 2.515344 0.000000 0.6544968 0.0594789 0.0545826 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= 271 271 272 272 272 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 13359 LenP2D= 40808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.75D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1454.48639846301 -1454.27355082386 0.212847639146 -1452.94990256707 1.323648256790 -1454.79073088605 -1.840828318972 -1454.89064872863 -0.099917842586 -1454.89159230936 -0.000943580723 -1454.89873028755 -0.007137978198 -1454.89921263050 -0.000482342944 -1454.89923951218 -0.000026881682 -1454.89926322074 -0.000023708564 -1454.89926988822 -0.000006667477 -1454.89927387878 -0.000003990562 -1454.89941116132 -0.000137282541 -1454.89942196576 -0.000010804437 -1454.89942106068 0.000000905080 -1454.89942214957 -0.000001088891 -1454.89942216391 -0.000000014336 -1454.89942216419 -0.000000000287 -1454.89942216421 -0.000000000019 -1454.89942216423 -0.000000000017 -1454.89942216 20 1.450509418554e+03 -7.499502632777e+03 2.548264887987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72844832e-01 6.30477507e-01 -6.25407299e-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 44 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023036408 -0.032569521 0.002535169 -0.010886529 -0.024693263 0.027699226 0.009919260 -0.006879549 -0.038435540 -0.004933472 0.002889630 0.037522873 0.000368981 -0.023562857 -0.001373887 0.025643596 0.005987496 -0.008677113 0.006109966 0.008628284 -0.003620197 -0.003157814 0.006481741 -0.001395641 -0.009280707 0.017298267 -0.022478078 0.007819239 0.002898126 -0.000235333 0.008914371 0.005638032 0.001214083 0.008087280 -0.006925109 0.000978723 -0.005538481 0.011673813 -0.002245061 -0.004403829 -0.006854585 -0.000783761 -0.031135822 0.003611049 0.009588786 0.003942236 0.006916978 -0.003926503 0.019842756 0.012725149 0.000937212 0.014729761 0.008303605 -0.000720434 0.002797496 -0.007946649 -0.005815496 -0.004279709 0.007395809 0.005043529 0.006000100 -0.009216940 0.003517940 0.001729215 0.014757548 0.000301191 -0.000389760 -0.009923980 -0.006335438 -0.008983114 0.005395150 0.005676561 -0.011956107 -0.004345416 -0.001076378 -0.002989841 0.004772883 -0.000880563 0.006123403 -0.002388743 -0.003909654 -0.001106383 0.009207291 0.000197380 -0.000241280 -0.006697932 0.000596858 0.006519967 0.001878107 -0.000779936 0.003889668 -0.003029224 0.000610647 -0.006523476 -0.002809734 0.005157059 -0.008065907 -0.001209322 -0.002314705 0.003292626 0.006027834 0.005535582 0.006061927 -0.000214048 -0.000373235 -0.002454881 0.006056977 -0.001109013 -0.005116334 0.003182909 -0.000389336 0.006235954 -0.001898437 -0.001961464 0.002881079 0.005297326 0.003203171 0.001339232 -0.004464652 0.000333825 0.004774406 0.003376517 -0.000130172 -0.001037097 -0.005375428 -0.003644919 -0.005183751 0.002994595 0.002803922 -0.006321816 -0.002389725 -0.000841881 0.038435540 0.009926088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1454.96206591036 -1454.96207445097 -0.000008540608 -1454.96207445172 -0.000000000754 -1454.96207445454 -0.000000002815 -1454.96207445766 -0.000000003115 -1454.96207445811 -0.000000000451 -1454.96207445806 0.000000000049 -1454.96207445798 0.000000000080 -1454.96207446 8 1.448633901765e+03 -7.378206804036e+03 2.488978281166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703436 -18.815465 -14.037058 -14.033926 -9.992641 -9.975931 -9.973423 -9.943416 -9.931860 -9.927405 -9.925357 -9.923882 -9.923136 -9.919677 -9.917987 -9.912639 -9.911325 -9.908719 -9.908693 -9.908256 -9.905699 -9.904891 -9.901857 -9.893166 -9.886508 -9.182247 -7.008278 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-0.11937 0.10387 -2.20233 -0.25426 -0.01333 0.05524 0.00078 0.00441 -0.02655 0.00605 -0.02497 0.00165 -0.08157 0.09004 0.04261 -0.00211 -0.00288 -0.03114 -0.01176 -0.07367 -0.00120 0.00120 0.00246 0.06155 0.00830 0.00544 -0.00990 0.00201 0.02623 -0.02501 0.00167 -0.00178 0.00079 0.00147 0.00102 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S 0.74384 1.22401 0.97477 1.00997 1.09064 0.92444 1.79979 1.78511 1.80243 0.22741 0.22876 0.22786 0.88702 0.69821 0.91369 0.89244 0.62713 0.97656 1.13231 0.85934 0.94473 0.90597 0.98891 1.14725 1.29886 0.19840 0.32348 0.46265 1.15992 0.82999 0.89814 0.85481 0.95271 1.09401 0.80207 0.09271 0.13295 0.28246 1.15993 0.82998 0.89978 0.85812 0.94179 1.09487 0.80836 0.08302 0.15737 0.27958 1.17444 0.81391 0.76070 0.40071 0.92080 0.90444 0.73821 -0.14726 -0.13386 0.19996 1.17438 0.81387 0.76412 0.39811 0.83844 0.93584 0.80796 0.03454 0.01085 0.22677 1.17442 0.81402 0.75749 0.39038 0.91604 0.90186 0.75593 -0.23479 -0.17703 0.21416 1.17436 0.81395 0.75162 0.56821 0.93016 0.93438 0.75327 0.10969 0.23579 0.23262 1.17437 0.81407 0.74325 0.67928 0.83838 0.79038 0.97254 0.08351 0.10993 0.18355 1.17439 0.81405 0.75295 0.53920 0.91831 0.93081 0.76505 0.08119 0.16427 0.25551 1.17438 0.81394 0.75413 0.42224 0.88399 0.92670 0.77798 -0.14979 -0.19994 0.22205 1.17441 0.81403 0.75430 0.55935 0.93676 0.91625 0.74992 0.18656 0.02657 0.24281 1.17442 0.81396 0.77677 0.26189 0.77383 0.94821 0.81821 -0.05639 -0.20986 0.18805 1.17419 0.81429 0.72492 0.72190 0.93226 0.86814 0.93200 0.22097 0.16791 0.23891 1.17438 0.81401 0.76910 0.35146 0.85074 0.92406 0.81147 0.00563 -0.10160 0.22499 1.17419 0.81432 0.72321 0.73179 0.92630 0.88062 0.92424 0.23849 0.17114 0.22520 1.17443 0.81387 0.73449 0.76042 0.92447 0.77623 0.85136 0.05930 -0.04975 0.26337 1.17430 0.81416 0.74726 0.52072 0.92896 0.90935 0.80543 0.03342 0.09215 0.28526 1.17439 0.81402 0.75112 0.57885 0.94016 0.92276 0.74922 0.09577 0.14714 0.23281 1.17437 0.81409 0.74919 0.54858 0.91622 0.92883 0.77263 0.03040 0.18542 0.25501 1.17435 0.81401 0.75320 0.53551 0.91437 0.95117 0.75824 0.00318 0.16087 0.20639 1.17440 0.81399 0.75372 0.57349 0.92001 0.94441 0.74184 0.08155 0.15149 0.22623 1.17442 0.81413 0.75598 0.52076 0.91344 0.93902 0.74865 -0.03222 0.13480 0.24751 1.17442 0.81415 0.75552 0.51819 0.92408 0.92564 0.75330 0.07011 0.04758 0.24481 1.17442 0.81417 0.75579 0.52838 0.93703 0.91060 0.75450 0.13506 -0.01783 0.24637 0.51050 0.21351 0.51108 0.25932 0.51091 0.25941 0.51655 0.24966 0.51567 0.25368 0.51203 0.27465 0.50659 0.25221 0.50659 0.25237 0.50779 0.26217 0.50789 0.26261 0.51112 0.25947 0.51572 0.22620 0.51122 0.20553 0.51608 0.26017 0.50415 0.19679 0.51116 0.23539 0.51570 0.25550 0.51616 0.25670 0.51576 0.25466 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 44 Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.034085 -0.261896 -0.099787 -0.112809 0.367952 -0.004877 0.487527 -0.504053 -0.389271 -0.395721 0.374304 -0.360962 0.510934 -0.795494 0.175763 -0.809515 -0.308195 -0.311011 -0.406220 -0.374726 -0.271293 -0.381124 -0.216486 -0.227803 -0.238500 0.275995 0.229595 0.229683 0.233791 0.230651 0.213314 0.241206 0.241041 0.230045 0.229503 0.229415 0.258080 0.283255 0.223752 0.299057 0.253454 0.228794 0.227142 0.229577 0.00000 4.97216066e-02 1.15681172e+00 3.84589569e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1264 2.9403 0.0978 2.9447 -118.8209 -138.9303 -160.5599 -8.4400 0.2829 -0.1681 20.6161 0.5067 -21.1228 -8.4400 0.2829 -0.1681 59.1221 80.7930 73.0954 1.7362 53.2303 21.0867 14.7579 22.8182 21.3582 3.7857 -19507.9792 -2112.7886 -219.2545 91.9764 -75.1757 19.8902 -36.9953 -130.3665 -36.6974 -3710.7730 -4203.5732 -420.0432 -4.4912 -35.6485 37.2797 0 -1454.9620745 3.734E-9 4.638E-6 15.3275782,0.3767391,-15.7043173,-6.274969,0.2103107,-0.1249976 C01 [X(C21H19Cl1N2O1)] 0.0497216 1.1568117 0.038459 @ -0.000002881 -0.000002585 0.000001013 0.000005104 -0.000001486 -0.000001673 0.000012531 -0.000012091 0.000000272 -0.000019018 0.000005543 0.000001465 0.000008652 -0.000006644 0.000001448 -0.000009601 0.000007643 -0.000000954 0.000006823 -0.000006496 0.000000279 -0.000005517 -0.000006876 0.000000240 -0.000002702 0.000007106 0.000001831 -0.000008424 -0.000007130 0.000000956 0.000003587 -0.000005050 -0.000000899 -0.000000822 0.000007142 0.000000979 -0.000008142 -0.000004348 0.000000722 -0.000002477 0.000000402 0.000001856 0.000022818 0.000005534 -0.000001380 0.000000337 -0.000002816 -0.000001255 0.000005618 0.000005730 0.000000211 0.000004673 0.000003194 -0.000001315 0.000005646 0.000010250 -0.000000474 -0.000005267 0.000005515 -0.000002422 -0.000009876 -0.000005052 0.000000968 -0.000005905 -0.000000425 0.000000249 -0.000006077 0.000003785 0.000000385 0.000004478 0.000007173 0.000000390 0.000002062 -0.000002181 -0.000000847 0.000002172 -0.000000771 -0.000000511 -0.000000576 0.000000086 -0.000001401 -0.000000267 0.000001174 -0.000001635 -0.000000017 -0.000001662 0.000001385 0.000000036 -0.000004614 0.000000297 -0.000001690 -0.000002429 0.000001493 -0.000000839 -0.000000949 0.000001288 -0.000000604 -0.000002054 0.000001214 0.000000931 -0.000002143 -0.000000283 0.000000478 -0.000002029 0.000000187 0.000001410 -0.000002902 -0.000000479 0.000000873 0.000000596 -0.000000922 -0.000000890 -0.000000305 0.000000311 0.000001576 0.000001737 -0.000001031 -0.000000412 0.000000716 0.000000547 0.000001624 0.000000012 -0.000000681 0.000000542 0.000002611 0.000000321 0.000000191 0.000002505 -0.000001378 -0.000000158 0.000004584 -0.000000767 331.69049999999976 AuxInfo=1/0/N:16,14,25,23,24,19,20,12,10,22,18,8,21,9,7,5,11,15,17,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:44ClON2N2C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s6s7;s2;s5;s9;s7s10;s2;s5;s4;s7;s1s13;s13;s11;s11;s15s17;s15s18;s19;s20;s23s24;s8;s9;s9;s10;s12;s14;s14;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000145176 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.69049999999976 0 1 AuxInfo=1/0/N:16,14,25,23,24,19,20,12,10,22,18,8,21,9,7,5,11,15,17,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:44ClON2N2C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s6s7;s2;s5;s9;s7s10;s2;s5;s4;s7;s1s13;s13;s11;s11;s15s17;s15s18;s19;s20;s23s24;s8;s9;s9;s10;s12;s14;s14;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1626.inp" -scrdir="/scratch/" chk=000145176-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 000145176 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000024 0.000009 0.122511 0.026095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.132278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.6325302897 296 688 296 92 92 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 44 44 44 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 0 331.69049999999976 AuxInfo=1/0/N:16,14,25,23,24,19,20,12,10,22,18,8,21,9,7,5,11,15,17,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:44ClON2N2C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s6s7;s2;s5;s9;s7s10;s2;s5;s4;s7;s1s13;s13;s11;s11;s15s17;s15s18;s19;s20;s23s24;s8;s9;s9;s10;s12;s14;s14;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943053 0.000000 5.382463 6.357977 0.000000 5.311848 5.655459 1.310599 0.000000 7.248634 8.675246 2.420743 3.593861 0.000000 6.774238 7.760613 1.430292 2.313449 1.430546 0.000000 9.177581 9.836555 3.797022 4.181600 2.886711 2.468039 0.000000 7.854384 8.429552 2.517153 2.775175 2.482929 1.425436 1.407256 0.000000 4.402648 1.470418 7.406615 6.524655 9.793108 8.756183 10.647704 9.249005 0.000000 8.663830 10.043880 3.712232 4.744947 1.416451 2.432542 2.467278 2.811704 11.118835 0.000000 4.970250 2.429314 8.744419 7.945598 11.089306 10.127125 12.100326 10.696315 1.519086 12.446304 0.000000 9.520089 10.559486 4.243126 4.980380 2.467554 2.814312 1.423727 2.426487 11.502166 1.410435 12.904120 0.000000 2.799437 1.387695 5.014439 4.269181 7.370075 6.401436 8.449669 7.042542 2.452641 8.718334 3.730022 9.190129 0.000000 6.535634 8.416534 2.845729 4.156267 1.516527 2.574389 4.403209 3.881854 9.676251 2.551827 10.843603 3.856412 7.224316 0.000000 4.116125 4.230654 2.304219 1.426417 4.724542 3.608882 5.607728 4.201536 5.148868 5.996473 6.541930 6.363055 2.845868 4.930975 0.000000 10.384963 10.729191 5.071031 5.170331 4.405825 3.868356 1.519209 2.553882 11.387072 3.857107 12.880272 2.555681 9.347759 5.922265 6.568124 0.000000 1.820011 2.395757 4.173372 3.773214 6.376074 5.603272 7.863569 6.481523 3.744994 7.771570 4.816843 8.416342 1.427192 6.028531 2.435186 8.940143 0.000000 4.116701 2.488837 4.757304 3.719113 7.178032 6.013585 7.772517 6.382540 2.897413 8.428543 4.394269 8.688323 1.419350 7.327961 2.455187 8.490227 2.445569 0.000000 4.492906 2.747687 9.007952 8.386110 11.245423 10.428983 12.566521 11.160910 2.566759 12.640881 1.414595 13.240437 4.131055 10.809953 6.959758 13.476127 4.869952 5.136493 0.000000 6.387414 3.751418 9.930074 9.036406 12.311999 11.278956 13.131134 11.739487 2.523993 13.642258 1.417910 14.016499 4.950248 12.148882 7.670648 13.805672 6.145105 5.358690 2.446991 0.000000 2.784870 3.691200 2.783950 2.527556 5.000136 4.214228 6.509000 5.143750 4.915407 6.387809 6.118190 7.025768 2.464176 4.760911 1.427694 7.641865 1.392823 2.837932 6.254906 7.395375 0.000000 4.627063 3.752041 3.577344 2.410389 5.971964 4.723779 6.375096 4.992564 4.304264 7.155231 5.795389 7.329213 2.450494 6.313862 1.416781 7.085491 2.807116 1.407494 6.471397 6.760001 2.456070 0.000000 5.632569 4.161542 10.382063 9.791168 12.583829 11.807470 13.969697 12.565158 3.857489 13.986989 2.449217 14.621113 5.543196 12.081678 8.365175 14.889488 6.221704 6.538121 1.414431 2.818962 7.613333 7.882592 0.000000 7.233143 4.882908 11.189357 10.351717 13.542861 12.562204 14.477360 13.079567 3.830802 14.895496 2.455499 15.324864 6.177208 13.290476 8.963693 15.186193 7.261953 6.713505 2.829593 1.411397 8.573268 8.120088 2.443919 0.000000 6.914865 5.050654 11.396940 10.694127 13.671234 12.807135 14.869467 13.462501 4.356127 15.058631 2.837605 15.609288 6.428617 13.263272 9.273761 15.694999 7.298293 7.222336 2.454820 2.448035 8.672118 8.616480 1.413000 1.414887 0.000000 7.751361 7.942034 2.737673 2.448598 3.456764 2.165075 2.182917 1.094955 8.622213 3.906032 10.106571 3.433105 6.561391 4.738267 3.804750 2.787322 6.211988 5.725829 10.689114 11.067415 4.971263 4.318400 12.102654 12.436059 12.914355 0.000000 4.930799 2.114260 7.426829 6.466975 9.823773 8.726717 10.504012 9.123183 1.110175 11.112134 2.175411 11.418097 2.739808 9.805306 5.157187 11.167633 4.076035 2.839447 3.301513 2.825410 5.106915 4.183942 4.500348 4.165427 4.851755 8.440035 0.000000 4.924916 2.113572 7.412841 6.452229 9.810005 8.710573 10.482422 9.102827 1.110349 11.096235 2.175255 11.398696 2.732087 9.796572 5.144093 11.142740 4.067144 2.829715 3.284449 2.843179 5.095398 4.171670 4.486511 4.175782 4.848997 8.417712 1.800304 0.000000 9.208603 10.817566 4.587400 5.713998 2.169653 3.428374 3.454614 3.907874 11.957907 1.096249 13.238575 2.171584 9.527939 2.745581 6.891575 4.726478 8.487670 9.342996 13.346086 14.474429 7.129876 8.114149 14.662481 15.693678 15.784592 5.002278 11.986244 11.971757 0.000000 10.598484 11.653700 5.340083 6.058507 3.453696 3.911601 2.182558 3.422274 12.583012 2.172968 13.992425 1.097333 10.282366 4.724281 7.450610 2.755930 9.513089 9.755160 14.337319 15.093738 8.122144 8.384795 15.718375 16.408627 16.703837 4.346978 12.484741 12.464471 2.492730 0.000000 7.381162 9.425037 3.934724 5.243372 2.168093 3.482492 4.898398 4.651003 10.716190 2.639960 11.844881 4.048893 8.268722 1.103748 6.032499 6.387190 7.029789 8.419685 11.745449 13.169711 5.805767 7.417496 12.983648 14.282200 14.200009 5.604221 10.862676 10.853353 2.368427 4.719062 0.000000 5.948643 7.905333 2.816585 4.062471 2.176327 2.893346 4.916110 4.240727 9.191618 3.290593 10.313738 4.509974 6.761351 1.104299 4.650772 6.411385 5.530280 6.960700 10.232727 11.634902 4.331131 6.040684 11.484181 12.746819 12.681607 4.976569 9.435913 9.259553 3.524171 5.407065 1.792403 0.000000 5.980957 7.927250 2.829766 4.071614 2.176321 2.898576 4.915340 4.243689 9.211721 3.285540 10.337922 4.505869 6.781448 1.104417 4.665419 6.410858 5.555497 6.974403 10.266110 11.654001 4.355691 6.051063 11.519613 12.769458 12.711689 4.981574 9.283654 9.447420 3.516170 5.401264 1.792001 1.768170 0.000000 11.036488 11.408141 5.739210 5.879403 4.912070 4.511054 2.180006 3.282251 12.061400 4.215941 13.550571 2.882929 10.032113 6.401102 7.266352 1.106437 9.615632 9.177821 14.143706 14.469997 8.316955 7.782715 15.553424 15.848442 16.358672 3.549442 11.905575 11.743689 4.968924 2.823252 6.776722 6.803604 7.031622 0.000000 11.061926 11.433759 5.752261 5.894626 4.913110 4.519130 2.180134 3.292346 12.088002 4.209281 13.580177 2.872313 10.055925 6.401983 7.285187 1.106319 9.639166 9.199295 14.178418 14.497058 8.338162 7.801659 15.590157 15.878283 16.393113 3.565840 11.795999 11.904731 4.958404 2.803177 6.775403 7.032869 6.806036 1.779798 0.000000 10.187996 10.236203 5.065301 4.880873 4.925786 4.086506 2.179483 2.663358 10.775162 4.645997 12.285581 3.474952 8.875200 6.419888 6.201873 1.103158 8.627612 7.896807 12.974920 13.134262 7.406699 6.514104 14.388493 14.530350 15.117991 2.436875 10.509590 10.485804 5.607584 3.826750 7.026495 6.821301 6.818923 1.784711 1.784969 0.000000 4.984598 2.772149 5.709980 4.575873 8.121009 6.889320 8.456846 7.100722 2.583945 9.320358 4.088588 9.471294 2.185422 8.360116 3.439987 9.026737 3.443930 1.093063 5.087930 4.806741 3.930953 2.165668 6.428626 6.208495 6.909011 6.330815 2.337562 2.331361 10.272068 10.513894 9.457700 8.008939 8.020120 9.702986 9.723951 8.329413 0.000000 3.468342 2.343682 8.262618 7.761472 10.420594 9.692275 11.917413 10.521069 2.774279 11.828516 2.169470 12.505362 3.623610 9.895513 6.346492 12.911641 4.089561 4.831990 1.093283 3.434182 5.480855 6.061887 2.186604 3.922836 3.449106 10.136134 3.553213 3.527141 12.485658 13.602042 10.798602 9.304066 9.342688 13.576561 13.613033 12.484364 5.017543 0.000000 6.979467 4.142606 9.973450 8.974825 12.386361 11.265880 12.963600 11.595719 2.718852 13.670857 2.185263 13.936028 5.143087 12.357120 7.675177 13.526533 6.463621 5.255879 3.443731 1.098103 7.604007 6.609670 3.917049 2.173858 3.440022 10.844101 2.745736 2.780372 14.556014 14.994453 13.409649 11.882341 11.894876 14.184659 14.207246 12.788060 4.513291 4.342443 0.000000 2.938938 4.571325 2.490641 2.775999 4.348816 3.846834 6.279570 5.003055 5.886217 5.764384 6.992268 6.581390 3.462460 3.859754 2.178116 7.555424 2.176072 3.931220 6.968290 8.318070 1.093455 3.440409 8.271034 9.434252 9.417108 5.067478 6.116511 6.104834 6.392326 7.661441 4.853797 3.396234 3.428654 8.203759 8.224225 7.479036 5.024175 6.093603 8.597053 0.000000 5.721111 4.662565 3.879747 2.578555 6.134263 4.770569 6.024473 4.717199 4.977138 7.172805 6.495421 7.133334 3.448825 6.718985 2.161618 6.521743 3.901106 2.182763 7.314144 7.309481 3.438254 1.094289 8.710210 8.705275 9.332939 3.862704 4.727484 4.715173 8.197688 8.137299 7.813249 6.536818 6.541846 7.212745 7.228891 5.825447 2.508862 7.001853 7.006022 4.329055 0.000000 5.695339 4.778715 10.749637 10.276104 12.851465 12.179730 14.427689 13.033336 4.738643 14.265444 3.439101 14.988984 6.114742 12.227560 8.861435 15.425796 6.581209 7.241752 2.174678 3.914754 7.965974 8.529609 1.095799 3.438185 2.178107 12.648717 5.411823 5.392416 14.875322 16.084196 13.071118 11.606800 11.647934 16.084721 16.124505 14.987488 7.256699 2.514983 5.012845 8.504198 9.424298 0.000000 8.309305 5.867287 12.103202 11.209008 14.480221 13.454086 15.290117 13.902538 4.698605 15.815145 3.446108 16.189334 7.112353 14.283487 9.845770 15.930046 8.260532 7.520085 3.925267 2.175137 9.542737 8.915333 3.438908 1.095686 2.181510 13.209570 4.910328 4.927103 16.640161 17.265004 15.289885 13.751084 13.770495 16.587115 16.615140 15.227052 6.905684 5.018494 2.497715 10.436536 9.414389 4.346687 0.000000 7.812633 6.114416 12.442629 11.766466 14.692959 13.858388 15.944903 14.537720 5.451772 16.087294 3.933298 16.665263 7.497861 14.238308 10.343570 16.783766 8.317144 8.316005 3.447682 3.441485 9.700089 9.708259 2.181147 2.181729 1.095693 14.001581 5.925620 5.922505 16.792181 17.760991 15.153024 13.643306 13.675010 17.445374 17.481263 16.212092 8.001426 4.356142 4.344558 10.408832 10.428615 2.512468 2.515345 0.000000 C21H19ClN2O 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 0 331.69049999999976 AuxInfo=1/0/N:16,14,25,23,24,19,20,12,10,22,18,8,21,9,7,5,11,15,17,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:44ClON2N2C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s6s7;s2;s5;s9;s7s10;s2;s5;s4;s7;s1s13;s13;s11;s11;s15s17;s15s18;s19;s20;s23s24;s8;s9;s9;s10;s12;s14;s14;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6544968 0.0594789 0.0545826 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= 18528 NPrTT= 94109 LenC2= 13359 LenP2D= 40808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.75D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1454.59587140360 -1454.66325879438 -0.067387390782 -1454.85843222074 -0.195173426360 -1453.66913133066 1.189300890077 -1454.83492388147 -1.165792550805 -1454.93971829642 -0.104794414953 -1454.95660639940 -0.016888102976 -1454.96145013104 -0.004843731640 -1454.96180931640 -0.000359185362 -1454.96190696371 -0.000097647315 -1454.96191052175 -0.000003558034 -1454.96205449318 -0.000143971431 -1454.96206486118 -0.000010367997 -1454.96206303606 0.000001825119 -1454.96206520730 -0.000002171241 -1454.96206527163 -0.000000064335 -1454.96206527542 -0.000000003791 -1454.96206527577 -0.000000000351 -1454.96206527583 -0.000000000053 -1454.96206527593 -0.000000000101 -1454.96206528 20 1.448633962050e+03 -7.378206883968e+03 2.488978326353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 2.19D+03 4.16D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 5.48D+02 3.55D+00. 132 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 2.12D+00 1.58D-01. 132 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.57D-03 2.64D-03. 102 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.37D-07 4.37D-05. 21 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 2.26D-11 3.80D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.11D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.65D-14 Solved reduced A of dimension 653 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 582.799 1.345 269.872 -0.748 0.896 108.569 1049.407 -35.780 572.018 -1.968 2.946 168.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4727.700S 2017-07-21T22:14:36.000+02:00 -100.70344 -18.81546 -14.03706 -14.03393 -9.99264 -9.97593 -9.97342 -9.94342 -9.93186 -9.92740 -9.92535 -9.92388 -9.92314 -9.91968 -9.91799 -9.91264 -9.91132 -9.90872 -9.90869 -9.90825 -9.90570 -9.90489 -9.90186 -9.89317 -9.88651 -9.18225 -7.00828 -6.99430 -6.99368 -0.99658 -0.93877 -0.81597 -0.78971 -0.78291 -0.76827 -0.73374 -0.71739 -0.70591 -0.68422 -0.67825 -0.67122 -0.65031 -0.64291 -0.61549 -0.58864 -0.57331 -0.55752 -0.54802 -0.53240 -0.52304 -0.50284 -0.49403 -0.47241 -0.46168 -0.44472 -0.44118 -0.43174 -0.41885 -0.41601 -0.40790 -0.39891 -0.39340 -0.38772 -0.38420 -0.38224 -0.37548 -0.37491 -0.37150 -0.36725 -0.35670 -0.35316 -0.35300 -0.33917 -0.33373 -0.32407 -0.32190 -0.31236 -0.30846 -0.30811 -0.29963 -0.29815 -0.29656 -0.29490 -0.28502 -0.26590 -0.23972 -0.22974 -0.22808 -0.22365 -0.21583 -0.19582 -0.17823 -0.11555 -0.05407 -0.04346 -0.03822 -0.03302 -0.02890 -0.02121 -0.00318 0.04030 0.07909 0.08786 0.08857 0.09223 0.09412 0.09765 0.10602 0.10747 0.11797 0.12924 0.13134 0.13663 0.14205 0.14305 0.14565 0.15106 0.15514 0.15692 0.16185 0.16584 0.16916 0.17407 0.18008 0.18368 0.18443 0.18685 0.19690 0.20259 0.20451 0.21155 0.21654 0.22849 0.23801 0.24401 0.24565 0.25419 0.25600 0.26388 0.26587 0.26936 0.26948 0.27615 0.28194 0.29057 0.29220 0.30600 0.30770 0.31159 0.31578 0.32478 0.32793 0.33046 0.33461 0.33611 0.34001 0.34676 0.34864 0.35491 0.36207 0.36428 0.36859 0.37197 0.37737 0.37949 0.38211 0.38750 0.38911 0.39339 0.39486 0.40121 0.40267 0.40458 0.40818 0.40869 0.41319 0.41809 0.42039 0.42179 0.42412 0.43368 0.43518 0.44144 0.44328 0.45168 0.45594 0.45956 0.47453 0.47952 0.49267 0.51286 0.51329 0.52653 0.53366 0.53885 0.57206 0.59199 0.59736 0.60241 0.61144 0.61396 0.61989 0.62337 0.63032 0.63522 0.64090 0.64485 0.65042 0.65883 0.68131 0.69126 0.69481 0.70137 0.72579 0.72732 0.74347 0.75397 0.78563 0.79609 0.82867 0.84548 0.86955 0.88590 0.89241 0.90368 0.90697 0.91063 0.92701 0.93948 0.95450 0.96524 0.96787 0.97414 0.99062 1.00602 1.01671 1.03543 1.04264 1.05692 1.06206 1.06603 1.06942 1.06994 1.08117 1.08977 1.10373 1.11527 1.14162 1.15667 1.16618 1.18693 1.18951 1.20715 1.25064 1.26351 1.27644 1.28637 1.31783 1.32527 1.34185 1.35596 1.44215 1.44793 1.48396 1.49789 1.57199 1.81262 5.87821 5.91445 5.92279 8.84039 22.25224 22.30582 22.33184 22.51524 22.52434 22.55089 22.55177 22.57287 22.58501 22.59720 22.62108 22.62744 22.65153 22.65683 22.67530 22.68145 22.69748 22.70768 22.76751 22.77499 22.79226 31.48758 31.60760 41.54959 217.74420 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 44 Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.034090 -0.261906 -0.099793 -0.112812 0.367962 -0.004856 0.487537 -0.504048 -0.389256 -0.395729 0.374327 -0.360974 0.510948 -0.795499 0.175762 -0.809518 -0.308199 -0.311019 -0.406237 -0.374727 -0.271294 -0.381118 -0.216487 -0.227800 -0.238504 0.275988 0.229593 0.229677 0.233791 0.230652 0.213312 0.241206 0.241042 0.230044 0.229502 0.229412 0.258081 0.283258 0.223751 0.299058 0.253452 0.228792 0.227141 0.229576 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 22 23 24 25 Cl O N N C C C C C C C C C C C C C C C C C C C C C -0.034090 -0.261906 -0.099793 -0.112812 0.367962 -0.004856 0.487537 -0.228059 0.070015 -0.161937 0.374327 -0.130321 0.510948 -0.099940 0.175762 -0.120560 -0.308199 -0.052937 -0.122979 -0.150976 0.027764 -0.127666 0.012305 -0.000659 -0.008928 0.00000 -4.36578791e-02 -1.15768885e+00 6.67184179e-03 5.82798754e+02 1.34528894e+00 2.69872006e+02 -7.47576390e-01 8.95704456e-01 1.08568871e+02 -3.3064 -0.0022 -0.0016 -0.0008 3.2900 6.3422 14.8298 16.1687 19.0606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1148 15.3141 18.8623 33.5862 52.0789 53.1268 66.2877 94.2327 103.9731 110.9616 128.4404 136.7425 150.8877 165.3077 181.7779 200.9519 222.0644 258.2548 259.3672 302.7094 322.9677 345.5351 366.9557 390.2452 401.4631 418.9641 444.5563 450.6927 463.9826 468.6896 488.2527 530.1282 557.3134 566.2786 590.1576 608.8038 616.9409 649.0472 683.7863 703.0843 722.4448 725.4253 739.0729 741.3509 763.4171 807.3366 814.1838 820.8626 825.0990 857.4296 905.6376 914.3494 919.0848 922.2337 944.2460 950.4983 965.9856 981.7052 983.3605 989.3541 999.4746 999.6104 1012.3886 1021.5944 1021.6111 1029.3159 1044.6453 1050.6204 1085.7869 1102.2432 1140.0018 1160.6456 1169.3098 1173.4879 1188.6279 1205.5363 1213.0892 1216.7880 1234.8132 1253.5437 1270.1656 1277.0241 1313.0006 1348.1929 1355.4890 1367.5807 1380.9220 1391.5875 1393.6287 1398.1461 1399.9868 1426.2006 1440.4551 1458.8648 1459.6530 1466.9529 1471.6830 1476.8127 1480.4701 1488.1180 1497.1508 1551.9885 1576.3050 1596.4159 1606.7855 1614.5659 1620.5453 2944.3297 2976.4756 2989.4143 2999.1791 3054.3910 3074.5321 3086.9402 3088.6687 3109.7198 3116.8172 3129.1987 3141.8792 3142.8231 3151.8046 3156.8690 3160.4488 3173.7932 3176.2210 3177.7598 5.0506 4.5508 4.9867 5.4155 1.1341 3.7427 6.2049 4.0550 1.1337 4.3672 6.3017 2.6723 6.3119 4.6210 6.9316 4.8563 3.8477 3.8509 4.9825 3.4400 3.5362 5.6922 10.2876 6.6500 2.8437 3.9937 3.2383 5.0575 2.8783 2.8382 6.0809 6.3112 5.0940 3.6141 6.1492 3.7191 6.4571 7.2499 7.8033 2.2949 3.6246 4.7584 3.0662 1.3760 6.0060 5.2117 1.4508 5.0890 1.3064 1.2513 5.7601 1.3077 1.4030 1.3940 2.5213 1.3658 1.3642 1.3727 8.0019 6.2942 1.3488 1.6812 1.5258 1.6754 2.5485 2.1736 1.5683 1.5492 1.5921 3.1082 1.2764 1.4440 2.2739 1.0529 1.1140 2.3452 2.2751 1.0849 2.9619 4.3590 1.9032 1.5169 1.4466 5.2875 1.9320 4.0874 5.4456 4.2189 2.9509 1.2655 1.3016 6.0410 2.1524 1.6157 1.0481 1.1004 1.0457 1.6290 1.1404 2.2603 3.1519 6.6183 5.9337 6.1818 7.5439 6.4475 5.9885 1.0549 1.0374 1.0362 1.1057 1.0977 1.0969 1.0986 1.1006 1.0881 1.0873 1.0867 1.0962 1.0929 1.0914 1.0878 1.0983 1.0918 1.0971 1.0960 0.0006 0.0006 0.0010 0.0036 0.0018 0.0062 0.0161 0.0212 0.0072 0.0317 0.0613 0.0294 0.0847 0.0744 0.1349 0.1155 0.1118 0.1513 0.1975 0.1857 0.2173 0.4004 0.8162 0.5967 0.2700 0.4130 0.3771 0.6053 0.3651 0.3673 0.8541 1.0450 0.9322 0.6828 1.2618 0.8122 1.4480 1.7994 2.1496 0.6684 1.1146 1.4753 0.9868 0.4456 2.0623 2.0014 0.5666 2.0203 0.5240 0.5420 2.7835 0.6442 0.6982 0.6985 1.3245 0.7270 0.7500 0.7795 4.5590 3.6299 0.7939 0.9898 0.9214 1.0302 1.5671 1.3568 1.0084 1.0075 1.1059 2.2249 0.9773 1.1461 1.8318 0.8543 0.9273 2.0081 1.9726 0.9464 2.6609 4.0357 1.8091 1.4575 1.4694 5.6624 2.0915 4.5041 6.1183 4.8136 3.3767 1.4575 1.5031 7.2397 2.6314 2.0260 1.3157 1.3952 1.3344 2.0932 1.4726 2.9491 4.1625 9.3923 8.6868 9.2823 11.4753 9.9027 9.2660 5.3883 5.4150 5.4557 5.8598 6.0337 6.1089 6.1683 6.1859 6.1997 6.2234 6.2696 6.3757 6.3604 6.3880 6.3873 6.4632 6.4795 6.5208 6.5206 0.4491 0.1117 0.0020 0.1895 0.8138 0.1524 0.1358 0.2188 1.6620 1.8259 0.0125 4.2768 1.0314 0.0736 0.4091 4.5531 1.7611 4.1698 0.2119 0.7887 0.0174 7.9976 1.8696 1.1896 0.0239 2.8467 2.3324 8.3418 18.7533 3.0371 11.6299 18.5108 9.2465 12.0304 22.8960 1.1099 1.7611 2.3389 21.6805 29.0545 2.6092 2.5758 12.6362 69.8036 18.0528 1.3864 40.3572 12.4036 38.1777 0.1312 22.4003 2.3367 7.6654 18.7445 5.9904 0.3794 1.3488 0.0462 130.3507 3.3419 0.0315 3.5983 6.4880 2.3378 75.3575 6.4401 4.3482 17.2078 11.5953 0.9711 68.1469 10.9342 38.6210 0.6283 15.3274 15.1965 14.1681 1.8744 22.0128 782.5182 1.0248 1.1171 11.9300 5.1749 5.0255 32.6118 14.0930 15.1906 25.8400 6.6157 17.3519 9.6617 26.8485 228.4723 13.2150 0.2506 13.2630 14.6788 39.3006 35.6772 43.6524 51.5424 12.9192 4.2568 158.8284 6.5063 8.7389 28.5061 44.5506 26.7991 24.5372 21.3893 14.2660 12.4833 31.5326 11.0427 9.4716 1.0830 46.5084 28.2654 9.8637 8.6903 34.2374 3.4219 9.5351 16.7120 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.01 0.09 0.00 0.00 0.01 0.00 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