Gaussian 09 GINC-KIMIK2075 CBGUSER 000148889 EM64L-G09RevD.01 22-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 246.19869999999986 0 1 AuxInfo=1/0/N:20,19,14,16,17,11,12,15,13,9,4,8,6,3,10,7,5,18,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39O1NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s14;s11;s12s16;s1s2s15;s14;s19;s4;s4;s8;s9;s11;s12;s13;s14;s14;s15;s15;s2;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1105.inp" -scrdir="/scratch/" chk=000148889.chk nprocshared=4 mem=3GB #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 000148889 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 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 14 15 15 15 16 16 17 19 19 19 20 20 20 18 10 18 32 4 5 8 6 21 22 7 9 7 11 12 10 23 13 24 13 16 25 17 26 27 15 19 28 29 18 30 31 17 33 34 20 35 36 37 38 39 1.2264 1.3959 1.4039 1.018 1.5145 1.4131 1.3838 1.5144 1.0938 1.0938 1.4471 1.3848 1.413 1.3839 1.385 1.396 1.0793 1.3983 1.0849 1.4056 1.396 1.0842 1.3982 1.0849 1.088 1.5283 1.5305 1.0972 1.0973 1.5239 1.0968 1.0968 1.4055 1.0868 1.0869 1.5207 1.0961 1.0961 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 18 4 4 5 3 3 3 6 6 21 3 3 7 4 4 7 5 5 6 3 3 10 5 5 13 2 2 8 6 6 16 7 7 17 9 9 10 15 15 15 19 19 28 14 14 14 18 18 30 11 11 17 12 12 16 1 1 2 14 14 14 20 20 35 19 19 19 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 32 32 5 8 8 6 21 22 21 22 22 7 9 9 7 11 11 6 12 12 10 23 23 13 24 24 8 13 13 16 25 25 17 26 26 10 27 27 19 28 29 28 29 29 18 30 31 30 31 31 17 33 33 16 34 34 2 15 15 20 35 36 35 36 36 37 38 39 38 39 39 128.1921 115.2034 116.604 110.4869 128.0146 121.4984 101.7608 110.7426 110.7485 110.7524 110.7531 111.6801 108.624 120.5303 130.8457 110.4924 128.0048 121.5028 108.6358 130.8389 120.5253 117.9564 116.93 125.1135 118.2604 121.6344 120.1052 119.6503 119.5363 120.8134 117.953 121.3184 120.7287 118.258 121.6414 120.1006 120.9411 118.788 120.2709 112.3791 109.3672 109.3532 109.5347 109.5298 106.5035 113.9159 109.6028 109.5963 107.9331 107.8985 107.6968 120.8112 119.6987 119.4901 120.9498 119.6124 119.4378 126.6818 122.1115 111.1948 111.3883 109.8024 109.8035 109.2405 109.2365 107.2754 110.251 111.0066 111.0048 108.0835 108.076 108.3126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 18 18 32 32 10 10 32 32 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 21 21 22 22 3 3 9 9 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 23 23 5 5 24 24 2 2 8 8 6 6 25 25 7 7 26 26 19 19 19 28 28 28 29 29 29 15 15 15 28 28 28 29 29 29 14 14 30 30 31 31 11 11 33 33 14 14 14 35 35 35 36 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 10 10 10 10 18 18 18 18 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 20 8 13 8 13 1 15 1 15 6 21 22 6 21 22 7 9 7 9 10 23 10 23 7 11 7 11 7 11 6 12 6 12 13 24 13 24 5 12 5 12 16 25 16 25 17 26 17 26 2 13 2 13 10 27 10 27 9 27 9 27 17 33 17 33 16 34 16 34 18 30 31 18 30 31 18 30 31 20 35 36 20 35 36 20 35 36 1 2 1 2 1 2 12 34 12 34 37 38 39 37 38 39 37 38 39 0.0648 -179.9999 179.8192 -0.2454 -1.2448 -179.9979 179.0037 0.2505 0.0109 -117.7551 117.7802 179.9818 62.2158 -62.2489 -0.0108 179.9694 -179.9839 -0.0038 -179.9557 0.1218 0.0124 -179.9101 -0.0072 -179.9684 117.7517 -62.2094 -117.7732 62.2656 0.0059 179.9678 -179.9715 -0.0095 -0.0193 -179.9854 179.9559 -0.0103 0.0013 -179.9653 179.9654 -0.0012 179.9592 -0.0302 0.0019 -179.9876 -179.9623 0.0306 -0.0041 179.9887 179.9366 0.0021 -0.1478 179.9177 0.0337 -179.9685 -179.9996 -0.0018 -179.9602 0.0421 -0.0256 179.9766 0.0029 179.9979 179.9924 -0.0126 0.0089 -179.9998 -179.9841 0.0072 179.7541 -59.2159 58.7736 -58.3732 62.6568 -179.3537 57.8973 178.9273 -63.0832 -179.9771 58.88 -58.8384 58.2455 -62.8974 179.3842 -58.2209 -179.3638 62.9178 1.1774 179.9969 -120.7787 58.0407 123.1001 -58.0805 -0.0084 -179.9997 179.9966 0.0052 -179.9923 60.2667 -60.2618 -58.5218 -178.2628 61.2087 58.5385 -61.2025 178.269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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= 12561 NPrTT= 64023 LenC2= 10109 LenP2D= 32147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00221 0.00336 0.00433 0.00882 0.00960 0.01373 0.01545 0.01627 0.01684 0.01773 0.01887 0.01965 0.02027 0.02058 0.02061 0.02089 0.02096 0.02150 0.02205 0.02208 0.02219 0.02228 0.02239 0.02497 0.03463 0.03520 0.03706 0.04274 0.04663 0.04833 0.04853 0.05255 0.05528 0.05560 0.06147 0.08236 0.08386 0.08496 0.09237 0.09326 0.12130 0.12240 0.12685 0.13839 0.14816 0.15288 0.15998 0.16000 0.16001 0.16003 0.16011 0.16028 0.16085 0.16146 0.18797 0.20811 0.21863 0.22118 0.22425 0.22735 0.22769 0.23185 0.23617 0.23936 0.24577 0.24960 0.25085 0.26731 0.29341 0.29436 0.29854 0.30210 0.30335 0.31956 0.33734 0.34015 0.34042 0.34063 0.34137 0.34252 0.34300 0.34328 0.34382 0.34566 0.34637 0.35071 0.35169 0.35218 0.35410 0.35458 0.35527 0.36009 0.37657 0.37784 0.38529 0.40513 0.41877 0.42788 0.43332 0.43805 0.44618 0.45544 0.45747 0.45925 0.47397 0.47920 0.48379 0.49212 0.55019 0.80505 RFO step: Lambda=-1.49459440D-08. 1 2 0.00077602 0.00000042 0.00000018 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.39599 2.69429 2.63952 1.93246 2.88123 2.69835 2.65130 2.88197 2.09316 2.09322 2.78479 2.66940 2.70192 2.65591 2.67023 2.69044 2.06294 2.66153 2.07003 2.69295 2.68044 2.07168 2.67276 2.07127 2.07499 2.92420 2.91891 2.09014 2.09490 2.89910 2.09631 2.09482 2.67867 2.07081 2.07105 2.91765 2.09650 2.09695 2.08890 2.09055 2.09012 2.25483 2.00910 2.01923 1.91646 2.24176 2.12496 1.79768 1.95086 1.95002 1.95537 1.95491 1.85755 1.89913 2.09003 2.29402 1.91858 2.26200 2.10260 1.89293 2.28750 2.10276 2.06325 2.13767 2.08226 2.07785 2.11386 2.09147 2.14368 2.04065 2.09886 2.07743 2.10892 2.09683 2.07407 2.11115 2.09797 2.11141 2.08757 2.08420 1.96463 1.88763 1.91224 1.92299 1.91368 1.85957 1.95610 1.89511 1.92490 1.87313 1.94644 1.86436 2.10358 2.09127 2.08834 2.10593 2.09065 2.08661 2.15686 2.12818 1.99806 1.96371 1.90450 1.91400 1.91172 1.91100 1.85578 1.94553 1.93750 1.93564 1.88202 1.88244 1.87804 -0.01760 3.12452 3.13300 -0.00807 0.01971 -3.10797 -3.13093 0.02457 -0.00094 -2.10325 2.10042 3.14103 1.03872 -1.04080 0.00105 -3.14072 -3.14088 0.00053 3.14059 -0.00096 -0.00059 3.14104 0.00048 -3.14094 2.09970 -1.04172 -2.09751 1.04425 -0.00073 3.14047 3.14108 -0.00091 -0.00014 -3.14116 3.14122 0.00020 0.00012 -3.14113 3.14156 0.00031 3.14101 -0.00044 -0.00039 3.14133 -3.14111 0.00051 0.00005 -3.14152 -3.14078 0.00028 0.00078 -3.14135 -0.00016 -3.14056 3.14087 0.00047 3.14118 -0.00160 0.00009 3.14050 0.00012 -3.14137 3.14158 0.00009 -0.00032 3.14155 3.14124 -0.00007 -2.99995 -0.93382 1.10347 -0.87130 1.19483 -3.05106 1.14906 -3.06800 -1.03071 -3.13645 1.02116 -1.00507 1.03823 -1.08734 -3.11358 -1.00308 -3.12865 1.12829 0.78514 -2.37011 -1.29397 1.83397 2.95296 -0.20229 0.00024 3.14155 -3.14145 -0.00014 -3.13774 1.04694 -1.03995 -1.01627 -3.11477 1.08152 1.01238 -1.08613 3.11016 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 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 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 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0.00003 0.00002 0.00026 0.00039 0.00037 0.00025 0.00038 0.00036 0.00023 0.00037 0.00034 0.00056 0.00053 0.00055 0.00053 0.00051 0.00052 0.00055 0.00053 0.00054 -0.00103 -0.00107 -0.00118 -0.00123 -0.00109 -0.00114 -0.00001 0.00001 -0.00001 0.00000 0.00042 0.00043 0.00041 0.00041 0.00042 0.00040 0.00041 0.00042 0.00040 -0.00003 -0.00002 0.00009 0.00001 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00003 -0.00003 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00018 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-0.00029 -0.00084 -0.00055 -0.00078 -0.00049 -0.00002 0.00000 -0.00002 0.00000 0.00044 0.00043 0.00044 0.00043 0.00041 0.00042 0.00041 0.00039 0.00040 2.39596 2.69426 2.63961 1.93247 2.88126 2.69836 2.65130 2.88200 2.09316 2.09321 2.78480 2.66941 2.70194 2.65591 2.67025 2.69044 2.06295 2.66154 2.07004 2.69296 2.68045 2.07169 2.67277 2.07128 2.07500 2.92418 2.91889 2.09016 2.09493 2.89909 2.09629 2.09485 2.67868 2.07081 2.07105 2.91764 2.09651 2.09696 2.08890 2.09056 2.09014 2.25481 2.00912 2.01923 1.91646 2.24175 2.12497 1.79767 1.95080 1.95005 1.95534 1.95494 1.85759 1.89913 2.09001 2.29404 1.91859 2.26198 2.10261 1.89293 2.28751 2.10275 2.06327 2.13761 2.08231 2.07785 2.11387 2.09146 2.14367 2.04068 2.09884 2.07743 2.10892 2.09683 2.07407 2.11115 2.09796 2.11143 2.08756 2.08419 1.96462 1.88781 1.91220 1.92290 1.91373 1.85947 1.95616 1.89526 1.92478 1.87319 1.94633 1.86433 2.10357 2.09128 2.08833 2.10593 2.09065 2.08660 2.15682 2.12834 1.99793 1.96376 1.90447 1.91402 1.91172 1.91096 1.85578 1.94553 1.93752 1.93565 1.88201 1.88244 1.87801 -0.01887 3.12331 3.13199 -0.00902 0.02031 -3.10768 -3.13060 0.02461 -0.00087 -2.10311 2.10052 3.14106 1.03882 -1.04073 0.00097 -3.14083 -3.14094 0.00045 3.14077 -0.00099 -0.00045 3.14098 0.00046 -3.14097 2.09959 -1.04184 -2.09757 1.04419 -0.00066 3.14052 3.14117 -0.00083 -0.00019 -3.14115 3.14114 0.00018 0.00010 -3.14114 3.14154 0.00031 3.14102 -0.00044 -0.00039 3.14133 -3.14110 0.00050 0.00004 -3.14155 -3.14077 0.00021 0.00097 -3.14123 -0.00005 -3.14044 3.14093 0.00054 3.14106 -0.00174 0.00004 3.14043 0.00013 -3.14136 -3.14159 0.00010 -0.00030 3.14155 3.14129 -0.00005 -2.99982 -0.93349 1.10378 -0.87117 1.19516 -3.05075 1.14915 -3.06771 -1.03043 -3.13641 1.02120 -1.00504 1.03812 -1.08746 -3.11370 -1.00306 -3.12864 1.12831 0.78455 -2.37040 -1.29481 1.83342 2.95218 -0.20278 0.00021 3.14155 -3.14148 -0.00014 -3.13730 1.04737 -1.03952 -1.01584 -3.11436 1.08194 1.01278 -1.08573 3.11057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.003310 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.744311e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 14 15 15 15 16 16 17 19 19 19 20 20 20 18 10 18 32 4 5 8 6 21 22 7 9 7 11 12 10 23 13 24 13 16 25 17 26 27 15 19 28 29 18 30 31 17 33 34 20 35 36 37 38 39 1.2679 1.4258 1.3968 1.0226 1.5247 1.4279 1.403 1.5251 1.1077 1.1077 1.4736 1.4126 1.4298 1.4054 1.413 1.4237 1.0917 1.4084 1.0954 1.425 1.4184 1.0963 1.4144 1.0961 1.098 1.5474 1.5446 1.1061 1.1086 1.5341 1.1093 1.1085 1.4175 1.0958 1.096 1.544 1.1094 1.1097 1.1054 1.1063 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 18 4 4 5 3 3 3 6 6 21 3 3 7 4 4 7 5 5 6 3 3 10 5 5 13 2 2 8 6 6 16 7 7 17 9 9 10 15 15 15 19 19 28 14 14 14 18 18 30 11 11 17 12 12 16 1 1 2 14 14 14 20 20 35 19 19 19 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 32 32 5 8 8 6 21 22 21 22 22 7 9 9 7 11 11 6 12 12 10 23 23 13 24 24 8 13 13 16 25 25 17 26 26 10 27 27 19 28 29 28 29 29 18 30 31 30 31 31 17 33 33 16 34 34 2 15 15 20 35 36 35 36 36 37 38 39 38 39 39 129.1921 115.1129 115.6932 109.805 128.4436 121.7514 102.9996 111.7758 111.7278 112.0344 112.0083 106.4296 108.8121 119.7501 131.4377 109.9265 129.6031 120.4704 108.4567 131.0639 120.4793 118.2157 122.4796 119.3047 119.0518 121.1155 119.8326 122.8237 116.9204 120.2558 119.0282 120.8323 120.1395 118.8352 120.96 120.2047 120.9751 119.6091 119.4158 112.5648 108.1533 109.5634 110.1789 109.6458 106.5455 112.0763 108.5817 110.2889 107.3226 111.5226 106.8202 120.5261 119.8208 119.653 120.6607 119.7853 119.554 123.5791 121.9358 114.4801 112.5124 109.12 109.6638 109.5335 109.4921 106.3281 111.4706 111.0104 110.9041 107.8317 107.8561 107.6036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 18 18 32 32 10 10 32 32 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 21 21 22 22 3 3 9 9 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 23 23 5 5 24 24 2 2 8 8 6 6 25 25 7 7 26 26 19 19 19 28 28 28 29 29 29 15 15 15 28 28 28 29 29 29 14 14 30 30 31 31 11 11 33 33 14 14 14 35 35 35 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 10 10 10 10 18 18 18 18 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 8 13 8 13 1 15 1 15 6 21 22 6 21 22 7 9 7 9 10 23 10 23 7 11 7 11 7 11 6 12 6 12 13 24 13 24 5 12 5 12 16 25 16 25 17 26 17 26 2 13 2 13 10 27 10 27 9 27 9 27 17 33 17 33 16 34 16 34 18 30 31 18 30 31 18 30 31 20 35 36 20 35 36 20 35 36 1 2 1 2 1 2 12 34 12 34 37 38 39 37 38 39 37 38 -1.0082 179.0217 179.5078 -0.4622 1.1294 -178.0735 -179.3891 1.408 -0.0536 -120.5072 120.345 179.9677 59.514 -59.6337 0.0603 -179.9503 -179.9594 0.0301 179.9428 -0.055 -0.0337 179.9685 0.0277 -179.9626 120.3039 -59.6864 -120.1783 59.8314 -0.0417 179.9356 179.9705 -0.0523 -0.0079 -179.9753 179.9788 0.0114 0.0067 -179.9734 179.9981 0.018 179.9669 -0.0255 -0.0226 179.985 -179.9724 0.0295 0.0026 -179.9956 -179.9532 0.0159 0.0447 -179.9862 -0.0093 -179.9411 179.9585 0.0267 179.9762 -0.0919 0.0053 179.9372 0.007 -179.9873 -180.0005 0.0051 -0.0182 179.9976 179.98 -0.0042 -171.8845 -53.5039 63.2244 -49.922 68.4586 -174.8131 65.836 -175.7834 -59.0551 -179.7052 58.5084 -57.5865 59.4864 -62.3 -178.3949 -57.4723 -179.2587 64.6464 44.9852 -135.7973 -74.1389 105.0786 169.1919 -11.5906 0.0136 179.9978 -179.9921 -0.0078 -179.7792 59.9853 -59.5849 -58.2278 -178.4633 61.9665 58.005 -62.2305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:20,19,14,16,17,11,12,15,13,9,4,8,6,3,10,7,5,18,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39O1NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s14;s11;s12s16;s1s2s15;s14;s19;s4;s4;s8;s9;s11;s12;s13;s14;s14;s15;s15;s2;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352098 0.000000 4.169703 3.662321 0.000000 4.985715 5.015231 1.514523 0.000000 5.268942 4.172362 1.413125 2.405996 0.000000 6.357504 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1.109422 2.181752 9.667343 9.720264 6.744768 9.789553 12.585283 12.141232 7.485160 2.531181 3.095004 2.518292 3.199900 5.218914 14.410655 14.218970 0.000000 4.993885 5.041350 8.642881 9.836464 9.256417 11.017606 10.701523 7.276107 8.627336 6.448557 12.382080 11.821621 7.239043 2.184197 2.800403 13.361019 13.104594 4.263484 1.109658 2.181393 10.011822 9.851979 6.980017 9.316592 12.770026 11.791680 6.912036 3.102657 2.548542 3.054280 2.632589 4.748390 14.414453 13.993973 1.776052 0.000000 6.369159 7.119241 10.414039 11.410128 11.227242 12.726371 12.614090 9.030284 10.782970 8.467866 14.024312 13.826807 9.440323 3.532899 4.769026 15.124350 15.031553 6.059719 2.203420 1.105396 11.502292 11.253338 8.499836 11.561914 14.261275 13.913710 9.251321 3.832528 3.815011 4.878782 4.981177 7.038019 16.132271 15.979463 2.529589 2.527660 0.000000 5.589433 6.297690 9.379861 10.348326 10.182201 11.629228 11.527439 8.051151 9.787818 7.541950 12.903870 12.726714 8.509312 2.835378 4.273097 13.985218 13.902198 5.313873 2.198274 1.106270 10.566899 10.088458 7.550533 10.573950 13.146076 12.834707 8.389369 3.185172 2.609329 4.771027 4.482214 6.287150 14.979504 14.843440 3.108330 2.548367 1.787364 0.000000 5.227716 6.477539 9.375227 10.207171 10.346823 11.599448 11.657361 8.015022 10.110353 7.705453 12.833579 12.944885 8.852559 2.830508 4.272214 14.013441 14.061755 5.243317 2.196756 1.106043 10.241505 9.961809 7.334441 10.996012 12.968232 13.159617 8.870372 2.630288 3.149329 4.444566 4.838537 6.651750 14.978071 15.058615 2.545445 3.106971 1.787458 1.785290 0.000000 1.3504327 0.1054871 0.0993438 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= 220 221 222 222 222 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 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= 12561 NPrTT= 64023 LenC2= 10036 LenP2D= 31870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.795458361028 -825.811767974745 -0.016309613718 -826.062868305850 -0.251100331105 -825.390892016103 0.671976289746 -826.152228332202 -0.761336316098 -826.209785605655 -0.057557273454 -826.211964889707 -0.002179284051 -826.212030298654 -0.000065408947 -826.212070684184 -0.000040385530 -826.212073886242 -0.000003202058 -826.212128474583 -0.000054588340 -826.212132773267 -0.000004298684 -826.212131840865 0.000000932403 -826.212132950197 -0.000001109332 -826.212132974310 -0.000000024114 -826.212132975106 -0.000000000796 -826.212132975153 -0.000000000046 -826.212132975192 -0.000000000040 -826.212132975 18 8.231487118416e+02 -4.671056840842e+03 1.647058739576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. 4.97415534e-01 1.09521247e+00 -1.11711568e-02 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 8 7 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 -0.016041752 -0.049479033 -0.000362126 0.011109285 0.000484502 -0.000770871 -0.002863896 -0.002286155 0.000003150 -0.002864275 0.013530356 -0.000024208 -0.005435595 -0.006981984 0.000010068 0.009829201 -0.008570609 0.000009649 0.004197428 -0.003965402 0.000011280 -0.015581783 -0.018720379 -0.000216209 0.005853125 0.011534366 0.000040784 0.006429955 -0.002907507 0.000218656 -0.000701448 -0.006619753 -0.000007864 -0.009252849 0.010532083 0.000003495 -0.000195722 0.010670131 -0.000006279 -0.002750980 0.002598786 0.000013584 0.001865194 -0.001267288 -0.000919010 -0.014980788 0.001024496 -0.000008242 -0.009886749 0.002116509 0.000016319 0.015986002 0.048317891 0.002037220 -0.004349897 -0.002352313 -0.000003677 0.005561372 0.000659706 -0.000055027 0.002939855 -0.009280870 0.002552967 0.002940737 -0.009305518 -0.002592357 0.012431802 -0.001113040 0.000124586 -0.003699224 0.005888655 -0.000004594 -0.000285462 -0.007872463 -0.000007401 0.000602552 0.007546763 0.000004005 0.004841925 0.005171398 0.000000783 -0.001189807 -0.004232412 0.004068472 -0.001165840 -0.004241709 -0.004080010 0.002361318 0.006570323 0.005354754 0.002639708 0.006745509 -0.005302839 0.004548451 0.002397703 -0.000173215 -0.006047655 -0.002269912 0.000006653 -0.005611656 0.002895211 0.000008674 0.000500863 0.006094587 0.005916391 0.000464507 0.006075895 -0.005910706 0.007920598 0.000622537 -0.000027652 -0.000065845 -0.004979674 -0.005195361 -0.000052657 -0.005031384 0.005266154 0.049479033 0.008626608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.226741034813 -826.226754962392 -0.000013927579 -826.226754867850 0.000000094542 -826.226754999854 -0.000000132004 -826.226755014089 -0.000000014235 -826.226755015087 -0.000000000998 -826.226755015141 -0.000000000054 -826.226755015154 -0.000000000012 -826.226755015 8 8.219328058440e+02 -4.631983488956e+03 1.628206420777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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 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 -18.737560 -14.046303 -10.006579 -9.955737 -9.912044 -9.911995 -9.911899 -9.909817 -9.909322 -9.908636 -9.907849 -9.906171 -9.903320 -9.903006 -9.902849 -9.902583 -9.898737 -9.893991 -9.893796 -9.881819 -0.951010 -0.864962 -0.805065 -0.764895 -0.731239 -0.721733 -0.694384 -0.674339 -0.672411 -0.646779 -0.624264 -0.598449 -0.573431 -0.544432 -0.539398 -0.521124 -0.518922 -0.509366 -0.474189 -0.461259 -0.438041 -0.427033 -0.420475 -0.410369 -0.398808 -0.393818 -0.391257 -0.385831 -0.379977 -0.372860 -0.364379 -0.362929 -0.357927 -0.353068 -0.334376 -0.327399 -0.323973 -0.317344 -0.311037 -0.306169 -0.294526 -0.293148 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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 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85919 0.97235 0.86097 1.31041 1.03875 1.03172 0.43936 0.23017 0.38139 1.15917 0.83108 0.82538 0.75168 0.97227 0.99691 1.14516 0.14765 0.17947 0.46165 1.17439 0.81369 0.75262 0.44913 0.93040 0.88643 0.76506 -0.15305 -0.13163 0.19246 1.17420 0.81413 0.72019 0.69236 0.86175 0.91005 0.93028 0.18504 0.16777 0.24172 1.17433 0.81373 0.75178 0.46546 0.90525 0.91641 0.79518 -0.06627 -0.13795 0.19689 1.17439 0.81376 0.75411 0.42553 0.91093 0.90020 0.77093 -0.07513 -0.13672 0.18772 1.17435 0.81373 0.75378 0.45381 0.91439 0.90893 0.78520 -0.06773 -0.12063 0.19869 1.17429 0.81392 0.74258 0.61892 0.93199 0.92405 0.78690 0.11830 0.22549 0.23241 1.17435 0.81403 0.74847 0.54802 0.91690 0.92666 0.77704 0.10933 0.13416 0.23748 1.17439 0.81408 0.76462 0.30694 0.80465 0.94624 0.81823 -0.10243 -0.22020 0.17656 1.17436 0.81404 0.74854 0.56838 0.91531 0.92983 0.77607 0.04125 0.21183 0.24293 1.17436 0.81404 0.74918 0.54794 0.91264 0.92852 0.77745 0.05043 0.19909 0.24367 1.17433 0.81409 0.74463 0.56392 0.92072 0.90230 0.80428 0.16589 0.14092 0.26168 1.17430 0.81428 0.72582 0.60933 0.85058 0.89765 0.90669 0.03806 0.14458 0.17899 1.17426 0.81414 0.72367 0.67038 0.86211 0.89461 0.91987 0.09805 0.17707 0.21704 1.17442 0.81416 0.75526 0.52166 0.92898 0.90427 0.76762 0.12317 0.01486 0.23418 1.17442 0.81414 0.75492 0.52330 0.92636 0.90771 0.76759 0.09632 0.03030 0.23988 1.17457 0.81405 0.78908 0.26973 0.89706 0.83822 0.73351 0.08272 0.04060 0.15476 1.17431 0.81430 0.72473 0.60640 0.85463 0.89043 0.90516 0.06217 0.14470 0.16503 1.17426 0.81437 0.72483 0.68594 0.89689 0.89724 0.90623 0.18992 0.19181 0.21025 0.50495 0.24693 0.50493 0.24699 0.50481 0.17537 0.51616 0.24469 0.51639 0.24258 0.51653 0.24768 0.51582 0.26531 0.50994 0.25233 0.51294 0.29011 0.50696 0.25971 0.51459 0.27866 0.49774 0.19924 0.51608 0.25941 0.51618 0.25964 0.51363 0.29225 0.51450 0.29546 0.51126 0.27269 0.51066 0.27906 0.51048 0.27415 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 O N 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 -0.256821 -0.470408 0.320496 -0.697515 0.185183 0.274286 0.185472 -0.568855 -0.386428 0.516930 -0.422547 -0.397320 -0.492769 -0.340295 -0.551200 -0.238596 -0.234931 0.205705 -0.341858 -0.691726 0.248123 0.248075 0.319818 0.239146 0.241037 0.235795 0.218865 0.237725 0.196958 0.233333 0.206747 0.303023 0.224508 0.224180 0.194119 0.190038 0.216054 0.210284 0.215371 0.00000 4.12623399e-01 1.10068450e+00 -2.55911923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0488 2.7977 -0.6505 3.0578 -102.6095 -108.2780 -123.5143 11.6166 -0.9180 -2.2884 8.8578 3.1893 -12.0470 11.6166 -0.9180 -2.2884 -67.9046 19.5667 -10.8009 -47.8410 28.5190 -10.7816 -5.9842 0.5621 -10.7156 15.5571 -12344.8283 -948.5244 -270.7837 95.4169 43.0337 34.0588 34.8818 -68.6048 67.0139 -2275.3490 -2339.1122 -228.1466 -26.4460 -26.5683 -3.2799 0 -826.226755 5.873E-9 9.869E-6 6.5855336,2.3711452,-8.9566788,8.636676,-0.68248,-1.701359 C01 [X(C18H19N1O1)] 0.4126234 1.1006845 -0.2559119 @ -0.000014656 -0.000001798 -0.000012764 -0.000016487 0.000006721 -0.000021931 0.000010412 -0.000002844 0.000003908 -0.000004822 -0.000010219 -0.000000310 -0.000010223 0.000002884 -0.000002568 0.000002772 -0.000010084 0.000008226 0.000001622 0.000007729 -0.000001429 0.000004255 0.000005442 -0.000015278 0.000008876 0.000001510 -0.000001803 0.000012142 0.000003260 0.000011359 0.000000018 0.000003066 0.000001253 -0.000002077 -0.000004481 -0.000002299 -0.000009292 0.000000692 0.000005497 -0.000000945 0.000034238 0.000026876 0.000003117 -0.000029463 -0.000010586 -0.000000578 -0.000005651 0.000003455 -0.000000467 0.000003952 -0.000002230 0.000030316 -0.000011912 0.000051942 -0.000009476 -0.000013184 -0.000002016 -0.000001414 0.000010972 0.000003702 0.000001501 0.000005108 0.000006465 0.000000820 -0.000001448 0.000002309 -0.000001278 -0.000005943 0.000003218 -0.000002591 0.000000584 -0.000005406 0.000000075 -0.000003847 0.000004483 -0.000000088 0.000002330 -0.000001397 0.000001117 0.000002481 -0.000001427 0.000007313 -0.000012169 -0.000007848 -0.000005924 -0.000003973 -0.000012558 -0.000006883 0.000016087 -0.000002020 -0.000002552 0.000011850 -0.000008892 0.000002516 0.000002404 -0.000016457 -0.000002379 -0.000001080 0.000002680 -0.000002244 -0.000002784 -0.000000570 -0.000000694 0.000003467 0.000002884 0.000004232 0.000002981 -0.000005677 0.000002159 0.000000092 -0.000000125 0.000002182 -0.000001402 -0.000004057 -0.000000375 -0.000005569 0.000001391 246.19869999999986 AuxInfo=1/0/N:20,19,14,16,17,11,12,15,13,9,4,8,6,3,10,7,5,18,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39O1NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s14;s11;s12s16;s1s2s15;s14;s19;s4;s4;s8;s9;s11;s12;s13;s14;s14;s15;s15;s2;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000148889 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,19,14,16,17,11,12,15,13,9,4,8,6,3,10,7,5,18,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39O1NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s14;s11;s12s16;s1s2s15;s14;s19;s4;s4;s8;s9;s11;s12;s13;s14;s14;s15;s15;s2;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17437.inp" -scrdir="/scratch/" chk=000148889-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 000148889 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 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000147 0.000035 0.114544 0.027610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.355346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.6174876574 238 556 238 71 71 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 0 246.19869999999986 AuxInfo=1/0/N:20,19,14,16,17,11,12,15,13,9,4,8,6,3,10,7,5,18,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39O1NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s14;s11;s12s16;s1s2s15;s14;s19;s4;s4;s8;s9;s11;s12;s13;s14;s14;s15;s15;s2;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348952 0.000000 4.277901 3.755708 0.000000 5.145004 5.131313 1.524680 0.000000 5.362804 4.251511 1.427903 2.416370 0.000000 6.521036 6.127055 2.386757 1.525075 2.355857 0.000000 6.613438 5.705555 2.359581 2.420019 1.473646 1.429795 0.000000 2.918837 2.502073 1.403005 2.636866 2.473015 3.766872 3.697916 0.000000 5.411842 3.736174 2.456846 3.752171 1.412587 3.744275 2.631034 2.867360 0.000000 2.999476 1.425756 2.425736 3.891180 2.827829 4.752635 4.279820 1.423720 2.465838 0.000000 7.790755 7.524434 3.773136 2.652137 3.689834 1.405445 2.461218 5.128825 5.027348 6.156801 0.000000 7.951960 6.836868 3.746307 3.760283 2.627549 2.467895 1.413028 5.034842 3.336731 5.426525 2.859220 0.000000 4.398887 2.429676 2.805083 4.314372 2.431313 4.734536 3.859098 2.470280 1.408422 1.425048 6.105391 4.722454 0.000000 2.965718 3.680519 6.888221 7.933633 7.714140 9.218879 9.094341 5.501355 7.352770 4.974732 10.537446 10.325747 6.055409 0.000000 2.453367 2.465859 5.974969 7.162915 6.671775 8.355941 8.099027 4.591495 6.195503 3.854814 9.718884 9.280812 4.852107 1.547418 0.000000 8.952516 8.410723 4.755954 3.902997 4.271737 2.433494 2.818773 6.156834 5.420573 6.997114 1.418429 2.460583 6.677798 11.615587 10.721606 0.000000 9.020242 8.112254 4.743422 4.329141 3.860851 2.820406 2.434099 6.116112 4.728096 6.688564 2.462463 1.414365 6.094645 11.518617 10.525093 1.417491 0.000000 1.267906 1.396776 4.478661 5.631078 5.284793 6.848581 6.672242 3.082315 5.001214 2.549639 8.200480 7.911562 3.776346 2.555885 1.534139 9.234216 9.106108 0.000000 4.408374 4.962694 8.363869 9.441438 9.131269 10.715503 10.540545 6.970282 8.661852 6.336668 12.045852 11.740028 7.308899 1.544621 2.571909 13.107527 12.966871 3.930814 0.000000 5.367754 6.217878 9.394672 10.360607 10.242657 11.684816 11.607992 8.021044 9.860651 7.523296 12.970283 12.838446 8.548784 2.568240 3.950056 14.081944 14.019569 5.120445 1.543951 0.000000 5.148123 5.432521 2.191932 1.107653 3.181097 2.195503 3.185699 3.000500 4.445160 4.313785 3.024973 4.455733 4.886846 8.068270 7.280157 4.333288 4.905860 5.766989 9.539517 10.472835 0.000000 5.155019 5.431592 2.191356 1.107683 3.179590 2.195203 3.184647 3.000441 4.443263 4.312855 3.025385 4.454959 4.885168 7.862522 7.293886 4.333594 4.905707 5.772375 9.398457 10.174452 1.774233 0.000000 2.198469 2.741948 2.192053 2.949873 3.474161 4.331216 4.550244 1.091661 3.958787 2.177186 5.592575 5.937148 3.453456 5.027828 4.311410 6.764615 6.906513 2.787219 6.520317 7.469344 3.062698 3.063811 0.000000 6.442870 4.601491 3.458708 4.605615 2.189653 4.288134 2.958640 3.962713 1.095412 3.454950 5.417674 3.182543 2.172227 8.207962 7.015642 5.532797 4.589977 5.933223 9.450183 10.675512 5.318229 5.316261 5.054045 0.000000 8.012751 8.054035 4.326134 2.948778 4.535770 2.180937 3.460299 5.576632 5.923810 6.751857 1.096285 3.955475 6.887603 10.828662 10.107343 2.185254 3.454706 8.574205 12.346967 13.194962 3.071954 3.072889 5.847564 6.411318 0.000000 8.285275 6.883656 4.282465 4.608094 2.949899 3.466926 2.188953 5.420729 3.176646 5.532881 3.955274 1.096069 4.578004 10.459491 9.348960 3.452956 2.182115 8.077733 11.812382 12.962514 5.322645 5.321586 6.417362 2.670033 5.051514 0.000000 4.892008 2.628773 3.903057 5.411344 3.427414 5.770238 4.784744 3.459954 2.171988 2.184833 7.117085 5.470622 1.098039 6.047227 4.789118 7.588969 6.876830 4.021414 7.143963 8.437887 5.968851 5.967299 4.351778 2.495877 7.939106 5.136694 0.000000 2.606681 4.025492 6.788027 7.661474 7.780660 9.041198 9.087696 5.414900 7.614950 5.169708 10.301535 10.389930 6.407026 1.106056 2.164338 11.465720 11.502869 2.701076 2.188121 2.818742 7.694361 7.518141 4.745424 8.554101 10.485620 10.635986 6.572027 0.000000 3.274571 3.750943 6.806298 7.855720 7.576891 9.089424 8.935178 5.480073 7.202608 4.941770 10.397470 10.133521 5.947042 1.108574 2.184550 11.442224 11.321935 2.850013 2.183157 2.795606 8.128820 7.687673 5.079130 8.027767 10.710154 10.250802 5.933865 1.775007 0.000000 2.843105 3.067128 6.421377 7.562020 7.140931 8.771551 8.547104 5.055403 6.689202 4.384139 10.116790 9.731963 5.370915 2.172345 1.109318 11.134111 10.960402 2.144207 2.752136 4.203353 7.532047 7.784160 4.725709 7.502869 10.478361 9.810653 5.304351 2.537918 3.090317 0.000000 3.349780 2.541558 6.280315 7.599558 6.759578 8.659726 8.224894 4.967021 6.065158 3.955140 10.052668 9.300768 4.664956 2.193845 1.108529 10.948107 10.611230 2.197781 2.855273 4.279654 7.822569 7.789623 4.911202 6.754515 10.542532 9.240425 4.359604 3.089393 2.521728 1.780759 0.000000 3.220309 1.022616 4.503243 5.955742 4.739369 6.812694 6.212944 3.380695 3.935017 2.077518 8.218138 7.212367 2.528569 3.824830 2.521100 8.993613 8.552979 2.057976 4.894243 6.227781 6.308455 6.304965 3.745812 4.613668 8.829359 7.106319 2.275980 4.412885 3.868675 3.119171 2.146300 0.000000 9.934489 9.482686 5.794712 4.819354 5.365996 3.427621 3.914549 7.188305 6.510771 8.074410 2.181441 3.448421 7.773607 12.633992 11.769118 1.095823 2.178787 10.270386 14.135433 15.081077 5.147330 5.147946 7.737656 6.584757 2.513823 4.351077 8.680772 12.445204 12.456899 12.171283 12.021079 10.081747 0.000000 10.042801 9.013196 5.777247 5.424018 4.786022 3.916277 3.429685 7.127483 5.477375 7.599993 3.450499 2.177508 6.877615 12.477289 11.452849 2.177818 1.095950 10.067461 13.905628 14.979116 5.986036 5.985916 7.956456 5.150821 4.352967 2.510207 7.562835 12.506394 12.262355 11.890822 11.476749 9.381884 2.500217 0.000000 4.585722 5.262235 8.635897 9.686307 9.434586 10.984119 10.838748 7.234438 8.988510 6.636752 12.306837 12.053226 7.636568 2.176985 2.799070 13.388183 13.270924 4.174485 1.109422 2.181752 9.667343 9.720264 6.744767 9.789553 12.585283 12.141231 7.485160 2.531181 3.095004 2.518292 3.199900 5.218914 14.410655 14.218969 0.000000 4.993885 5.041349 8.642881 9.836464 9.256417 11.017605 10.701523 7.276107 8.627336 6.448558 12.382080 11.821621 7.239043 2.184197 2.800403 13.361019 13.104594 4.263483 1.109658 2.181393 10.011822 9.851979 6.980017 9.316592 12.770026 11.791680 6.912036 3.102657 2.548542 3.054280 2.632589 4.748390 14.414453 13.993972 1.776052 0.000000 6.369160 7.119241 10.414039 11.410129 11.227243 12.726371 12.614090 9.030284 10.782970 8.467867 14.024312 13.826808 9.440323 3.532899 4.769026 15.124350 15.031553 6.059719 2.203420 1.105396 11.502292 11.253338 8.499836 11.561914 14.261276 13.913710 9.251322 3.832529 3.815011 4.878782 4.981177 7.038020 16.132271 15.979463 2.529589 2.527661 0.000000 5.589433 6.297689 9.379861 10.348326 10.182201 11.629228 11.527439 8.051151 9.787818 7.541950 12.903870 12.726714 8.509312 2.835378 4.273097 13.985218 13.902197 5.313873 2.198273 1.106271 10.566899 10.088458 7.550532 10.573950 13.146076 12.834706 8.389369 3.185172 2.609329 4.771027 4.482214 6.287151 14.979504 14.843440 3.108330 2.548367 1.787365 0.000000 5.227717 6.477539 9.375227 10.207171 10.346824 11.599448 11.657361 8.015022 10.110354 7.705453 12.833580 12.944886 8.852559 2.830508 4.272214 14.013441 14.061755 5.243317 2.196755 1.106043 10.241506 9.961809 7.334441 10.996013 12.968233 13.159616 8.870373 2.630288 3.149328 4.444566 4.838537 6.651751 14.978071 15.058615 2.545445 3.106971 1.787458 1.785290 0.000000 C18H19NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,19,14,16,17,11,12,15,13,9,4,8,6,3,10,7,5,18,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39O1NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s14;s11;s12s16;s1s2s15;s14;s19;s4;s4;s8;s9;s11;s12;s13;s14;s14;s15;s15;s2;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3504328 0.1054871 0.0993438 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= 12561 NPrTT= 64023 LenC2= 10036 LenP2D= 31870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.835031782068 -825.792480664173 0.042551117895 -826.065028865334 -0.272548201160 -826.051476966945 0.013551898388 -826.193651089181 -0.142174122236 -826.225565458287 -0.031914369106 -826.226252680863 -0.000687222576 -826.226687898582 -0.000435217719 -826.226700427984 -0.000012529402 -826.226702949964 -0.000002521980 -826.226710433852 -0.000007483888 -826.226710758830 -0.000000324978 -826.226710666217 0.000000092613 -826.226710843983 -0.000000177766 -826.226710856647 -0.000000012664 -826.226710857156 -0.000000000509 -826.226710857191 -0.000000000035 -826.226710857230 -0.000000000039 -826.226710857 18 8.219331440064e+02 -4.631984250496e+03 1.628206907975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296918. 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= 28441 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= 1.19D-14 1.00D-09 XBig12= 8.29D+02 2.39D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.48D+02 2.83D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.89D-01 8.37D-02. 117 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.79D-04 1.79D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.86D-08 2.01D-05. 13 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 9.71D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.31D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.082 -7.124 198.665 12.346 5.287 104.984 593.811 -5.619 441.103 32.037 22.142 168.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2771.900S 2017-07-22T16:37:44.000+02:00 -18.73755 -14.04630 -10.00657 -9.95573 -9.91204 -9.91199 -9.91190 -9.90981 -9.90931 -9.90863 -9.90784 -9.90617 -9.90331 -9.90300 -9.90284 -9.90258 -9.89873 -9.89399 -9.89379 -9.88182 -0.95100 -0.86496 -0.80506 -0.76489 -0.73124 -0.72173 -0.69438 -0.67434 -0.67241 -0.64678 -0.62426 -0.59845 -0.57343 -0.54443 -0.53939 -0.52112 -0.51892 -0.50936 -0.47418 -0.46126 -0.43804 -0.42703 -0.42047 -0.41037 -0.39880 -0.39381 -0.39125 -0.38583 -0.37998 -0.37286 -0.36438 -0.36293 -0.35792 -0.35306 -0.33437 -0.32740 -0.32397 -0.31733 -0.31103 -0.30616 -0.29452 -0.29315 -0.29037 -0.28952 -0.28123 -0.27210 -0.23071 -0.22591 -0.21686 -0.20425 -0.18176 -0.06376 -0.04407 -0.02791 -0.02471 0.01539 0.04219 0.08185 0.08436 0.08709 0.09258 0.09625 0.11054 0.11757 0.12452 0.12866 0.13177 0.13444 0.13879 0.14108 0.14986 0.15035 0.15731 0.16243 0.17432 0.17745 0.18016 0.18511 0.19002 0.19774 0.20233 0.20602 0.21208 0.22076 0.22318 0.22587 0.23093 0.23548 0.24386 0.25473 0.25787 0.26520 0.27003 0.27508 0.27715 0.28565 0.29209 0.29643 0.29900 0.30068 0.30447 0.31529 0.32141 0.32450 0.32867 0.33353 0.33958 0.34485 0.35503 0.36069 0.36632 0.37081 0.37536 0.37844 0.38295 0.38824 0.39523 0.40128 0.40553 0.41145 0.41785 0.42158 0.42515 0.42947 0.43747 0.44494 0.45086 0.45826 0.46270 0.46804 0.47945 0.48467 0.50517 0.51474 0.51870 0.52744 0.53516 0.53991 0.54878 0.56147 0.58746 0.59811 0.60146 0.61449 0.62732 0.63537 0.64888 0.67548 0.69207 0.70923 0.73052 0.73528 0.75335 0.77331 0.78588 0.80365 0.83221 0.84022 0.86051 0.89157 0.89927 0.92769 0.92830 0.93503 0.94611 0.95723 0.96684 0.97418 0.98744 0.99083 1.00335 1.01713 1.02235 1.03600 1.06302 1.08717 1.10091 1.10447 1.11936 1.14010 1.14462 1.15289 1.16806 1.18588 1.19616 1.20272 1.21222 1.22824 1.24603 1.28176 1.30529 1.39622 1.41504 1.43542 1.44443 1.46689 1.48489 1.73133 22.28072 22.43009 22.45497 22.53415 22.54274 22.57979 22.59678 22.60735 22.62312 22.65048 22.65392 22.66685 22.67512 22.71113 22.73605 22.75350 22.79593 22.82345 31.49728 41.56512 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 O N 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 -0.256970 -0.470448 0.320594 -0.697552 0.185211 0.274250 0.185615 -0.569192 -0.386402 0.517144 -0.422660 -0.397370 -0.492701 -0.340299 -0.551314 -0.238572 -0.234941 0.206026 -0.341862 -0.691704 0.248113 0.248074 0.319809 0.239122 0.241049 0.235796 0.218863 0.237725 0.196950 0.233360 0.206746 0.303026 0.224498 0.224178 0.194117 0.190035 0.216049 0.210278 0.215360 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 O N C C C C C C C C C C C C C C C C C C -0.256970 -0.167422 0.320594 -0.201365 0.185211 0.274250 0.185615 -0.249383 -0.147280 0.517144 -0.181611 -0.161574 -0.273837 0.094377 -0.111208 -0.014075 -0.010763 0.206026 0.042290 -0.050018 0.00000 -4.11750344e-01 1.12732376e+00 8.11070167e-02 3.75081588e+02 -7.12413382e+00 1.98665123e+02 1.23464275e+01 5.28729374e+00 1.04983580e+02 -11.5675 -2.4891 -0.0009 -0.0005 0.0010 3.5368 13.5573 32.7856 47.7005 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 13.2179 32.7658 47.6614 55.6887 88.4366 104.1031 120.5761 136.6486 144.4233 183.0199 217.3980 230.0150 235.3850 237.9338 304.2867 345.0722 354.1175 384.9776 422.8590 436.9270 445.4323 500.5826 507.9862 545.4346 559.6044 595.7541 625.6767 639.5321 654.7540 702.0513 708.8626 732.0936 741.3949 742.4071 765.3676 777.7035 796.1539 823.3149 826.3114 868.2277 897.0827 910.0820 918.4852 933.8974 942.5328 943.6992 945.2610 976.0312 984.2530 994.3294 1024.9714 1029.4780 1076.5699 1086.7927 1097.7789 1107.6603 1130.0015 1132.6588 1146.5194 1168.0710 1183.6337 1190.7182 1202.6966 1215.3291 1227.6389 1258.2197 1274.3699 1281.9859 1289.6483 1296.4926 1310.8642 1331.9419 1352.4676 1373.4644 1387.4747 1390.5887 1425.0381 1442.7929 1443.8196 1452.1370 1459.2671 1469.4366 1476.1840 1476.9765 1488.1681 1490.3313 1508.4695 1590.4248 1593.8332 1619.8039 1621.3965 1628.9628 2961.8223 2967.3747 2974.6316 2984.0950 2984.4063 3007.3460 3020.7522 3028.6055 3057.6081 3072.4772 3074.3523 3109.2065 3119.7961 3126.9699 3140.4884 3144.2306 3159.7412 3181.6680 3528.0033 4.2814 3.4402 5.7063 1.9668 3.3651 3.3510 2.7710 3.6633 3.9279 5.1152 1.2932 4.4636 2.7962 2.1215 4.0516 6.5838 4.3332 3.9645 2.7046 2.9203 3.8175 4.0267 3.2268 5.7696 4.0466 3.1118 4.5503 6.3815 1.1868 5.5502 2.9274 1.1355 4.3389 1.6848 3.5996 2.2121 1.3698 4.6846 1.5790 1.3686 1.8643 1.6105 1.4386 5.2965 2.5960 1.3948 1.4073 1.7636 1.3621 6.8371 2.1910 3.4267 2.4400 1.5032 2.0212 2.1597 1.9564 1.1513 1.5181 1.1373 1.7433 1.9506 1.8798 1.5320 1.6785 1.3402 1.8732 1.1885 1.2710 1.3553 2.3093 1.5070 1.6225 4.7750 4.6364 1.2145 1.1665 3.1836 1.1073 3.3046 2.6852 1.0647 1.0429 1.0670 1.0887 3.5411 2.2888 6.8683 6.6261 4.8152 7.0275 6.7957 1.0592 1.0587 1.0364 1.0643 1.0610 1.0972 1.0995 1.0992 1.1025 1.1008 1.0997 1.0883 1.0852 1.0895 1.0947 1.0956 1.1003 1.0935 1.0763 0.0004 0.0022 0.0076 0.0036 0.0155 0.0214 0.0237 0.0403 0.0483 0.1010 0.0360 0.1391 0.0913 0.0708 0.2210 0.4619 0.3202 0.3462 0.2849 0.3285 0.4463 0.5945 0.4906 1.0113 0.7466 0.6507 1.0495 1.5378 0.2998 1.6118 0.8667 0.3586 1.4052 0.5471 1.2424 0.7883 0.5116 1.8709 0.6352 0.6078 0.8840 0.7859 0.7150 2.7217 1.3588 0.7318 0.7409 0.9899 0.7774 3.9828 1.3562 2.1397 1.6662 1.0461 1.4351 1.5612 1.4719 0.8702 1.1757 0.9143 1.4390 1.6295 1.6021 1.3332 1.4904 1.2500 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