Gaussian 09 GINC-KIMIK2022 CBGUSER 000023631 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,3,4,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18105.inp" -scrdir="/scratch/" chk=000023631.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 000023631 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 4 5 3 4 6 18 19 20 21 22 7 23 24 8 9 10 11 12 25 13 26 15 27 16 28 14 29 14 30 31 17 32 17 33 34 1.4835 1.4834 1.4574 1.5353 1.5352 1.5674 1.1021 1.0982 1.0948 1.0949 1.0981 1.5057 1.0993 1.0999 1.395 1.3948 1.3879 1.3878 1.3948 1.0866 1.3949 1.086 1.3949 1.0863 1.3948 1.086 1.3948 1.0862 1.3949 1.0862 1.0862 1.3948 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 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 3 3 4 3 3 3 4 4 6 1 1 1 2 2 19 1 1 1 2 2 21 1 1 1 7 7 23 2 2 8 5 5 10 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 4 6 18 6 18 18 2 19 20 19 20 20 2 21 22 21 22 22 7 23 24 23 24 24 8 9 9 10 11 11 12 25 25 13 26 26 15 27 27 16 28 28 14 29 29 14 30 30 13 31 31 17 32 32 17 33 33 16 34 34 88.4515 109.8299 109.8769 84.7471 118.3312 111.1793 118.3431 111.349 110.6209 88.3161 115.2561 114.1723 115.1347 114.9699 108.1788 88.321 114.2899 116.4515 114.8571 113.8345 108.2494 111.8771 108.8281 113.5666 107.9469 109.5775 104.6512 119.6884 120.3142 119.9972 119.5024 119.5009 120.9967 120.0016 120.6334 119.3647 120.0039 121.0948 118.8979 119.5057 121.1479 119.3463 119.5074 121.3017 119.1897 119.9951 120.0075 119.9974 119.9919 120.0191 119.9889 120.0104 119.9986 119.991 119.9922 120.0103 119.9975 119.993 120.0137 119.9933 120.005 119.9993 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 4 4 4 6 6 6 18 18 18 3 3 3 6 6 6 18 18 18 3 3 4 4 18 18 1 1 23 23 24 24 2 2 9 9 2 2 8 8 5 5 11 11 5 5 10 10 6 6 25 25 6 6 26 26 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 32 32 11 11 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 19 20 2 19 20 2 21 22 2 21 22 7 23 24 7 23 24 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 8 9 8 9 8 9 10 11 10 11 10 11 12 25 12 25 13 26 13 26 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 17 32 17 32 17 33 17 33 13 31 13 31 12 31 12 31 16 34 16 34 15 34 15 34 24.1693 -92.9584 140.895 134.7677 17.6401 -108.5066 -24.1705 -140.7956 91.7395 -134.7237 108.6512 -18.8137 -179.9987 60.8097 -55.3121 -84.2694 156.539 40.4172 -23.4001 93.8388 -139.3897 -142.8762 -25.6373 101.1342 87.4819 -155.2793 -28.5077 23.401 139.5028 -94.9083 142.8658 -101.0324 24.5565 -87.307 28.7949 154.3838 149.8524 -29.9988 49.9108 -129.9404 -80.2494 99.8994 -90.0075 89.9982 29.7029 -150.2914 143.117 -36.8773 -179.8586 0.3461 -0.0069 -179.8023 179.8652 -0.8211 0.0144 179.3282 -179.9795 0.133 0.0147 -179.8728 179.9875 0.3861 -0.0067 -179.608 0.0035 -179.9391 179.8015 -0.1411 -0.0186 179.8376 -179.3474 0.5089 -0.0216 -179.9772 179.8679 -0.0877 0.0056 -179.9079 179.6154 -0.2981 -0.0077 -179.9463 179.9349 -0.0037 0.0153 179.9539 -179.841 0.0976 0.0207 179.9885 179.9763 -0.0559 -0.0127 -179.9804 179.9008 -0.0669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8211 LenP2D= 26960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00159 0.00539 0.00653 0.01404 0.01671 0.01968 0.02101 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02163 0.02170 0.02172 0.02195 0.02226 0.02360 0.02459 0.02526 0.03538 0.04452 0.04863 0.05058 0.05128 0.05208 0.06225 0.06750 0.06890 0.07552 0.07678 0.08595 0.09755 0.09939 0.11747 0.13494 0.15842 0.15932 0.15994 0.16000 0.16002 0.16003 0.16004 0.16018 0.16027 0.16097 0.20832 0.21469 0.21979 0.22014 0.22034 0.22069 0.22603 0.23555 0.23751 0.25873 0.26840 0.26975 0.27301 0.31596 0.32070 0.33364 0.33543 0.33758 0.33847 0.33858 0.33928 0.34262 0.34297 0.35213 0.35242 0.35253 0.35257 0.35261 0.35263 0.35265 0.35268 0.35292 0.35360 0.39026 0.42179 0.42442 0.42503 0.42932 0.45630 0.45712 0.46190 0.46494 0.46602 0.46989 0.47201 0.48225 RFO step: Lambda=-5.86462356D-09. 1 2 0.00080948 0.00000039 0.00000023 0.00000002 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 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 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 2.84802 2.85161 2.78254 2.96813 2.96425 2.86159 2.09082 2.10663 2.08607 2.08416 2.10607 2.88477 2.09754 2.11798 2.68135 2.68225 2.67924 2.67781 2.67053 2.07271 2.66981 2.07313 2.66931 2.07015 2.67218 2.07427 2.67227 2.07128 2.67285 2.07136 2.07066 2.67398 2.07172 2.67213 2.07140 2.07117 1.58507 2.06721 2.07367 1.50700 2.08743 1.91191 2.09178 1.91258 1.91693 1.54252 1.97728 1.99970 1.93890 2.06716 1.91533 1.54267 2.00014 1.96978 2.06860 1.94864 1.91164 1.96330 1.86589 1.95604 1.91089 1.90493 1.85919 2.11039 2.10500 2.06730 2.10421 2.10357 2.07513 2.10933 2.08583 2.08802 2.10948 2.08563 2.08808 2.10365 2.06490 2.11461 2.10635 2.08637 2.09047 2.09783 2.09118 2.09418 2.09767 2.09148 2.09403 2.08476 2.09937 2.09906 2.09919 2.09131 2.09269 2.09596 2.09221 2.09499 2.08604 2.09937 2.09777 0.32884 -1.63148 2.43591 2.48907 0.52874 -1.68705 -0.32928 -2.43816 1.64069 -2.48421 1.69010 -0.51423 3.10414 1.00607 -1.02482 -1.28626 2.89885 0.86796 -0.31653 1.68005 -2.36287 -2.45459 -0.45801 1.78226 1.59450 -2.69211 -0.45184 0.31612 2.36341 -1.67380 2.45026 -1.78563 0.46034 -1.59423 0.45306 2.69903 2.45822 -0.71763 0.64353 -2.53231 -1.59318 1.51416 -0.59217 2.57467 1.47971 -1.63663 -2.77464 0.39221 3.10514 -0.03662 -0.00293 3.13850 -3.10579 0.03620 0.00238 -3.13881 -3.10814 0.04078 0.00861 -3.12565 3.10412 -0.03866 -0.01264 3.12776 0.00142 3.14118 -3.14000 -0.00025 -0.00033 -3.14059 3.14087 0.00060 0.00005 -3.14122 3.13410 -0.00717 0.00801 -3.14051 -3.13239 0.00228 0.00070 3.13945 -3.13906 -0.00030 -0.00124 -3.13999 3.13903 0.00027 -0.00482 -3.14136 3.13645 -0.00009 0.00082 3.13737 -3.13383 0.00271 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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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 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00003 0.00005 -0.00004 0.00002 0.00001 0.00009 0.00007 -0.00009 -0.00001 -0.00003 -0.00005 -0.00006 -0.00009 0.00003 0.00002 0.00000 0.00001 0.00003 0.00000 0.00007 0.00009 0.00006 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 0.00006 0.00003 0.00002 -0.00005 -0.00008 -0.00009 0.00142 0.00130 0.00143 0.00130 0.00154 0.00141 -0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00001 -0.00005 -0.00007 0.00007 0.00005 0.00007 0.00005 -0.00005 -0.00007 0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00004 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 2.84798 2.85157 2.78247 2.96807 2.96432 2.86156 2.09082 2.10663 2.08609 2.08417 2.10606 2.88481 2.09754 2.11800 2.68137 2.68223 2.67926 2.67779 2.67052 2.07272 2.66983 2.07313 2.66930 2.07015 2.67221 2.07427 2.67228 2.07128 2.67284 2.07136 2.07066 2.67400 2.07173 2.67211 2.07140 2.07117 1.58508 2.06728 2.07368 1.50699 2.08751 1.91195 2.09172 1.91256 1.91692 1.54254 1.97728 1.99970 1.93898 2.06712 1.91528 1.54264 2.00013 1.96982 2.06855 1.94870 1.91163 1.96330 1.86593 1.95607 1.91088 1.90487 1.85919 2.11027 2.10512 2.06730 2.10421 2.10357 2.07513 2.10934 2.08582 2.08803 2.10947 2.08565 2.08807 2.10365 2.06488 2.11463 2.10635 2.08637 2.09047 2.09782 2.09119 2.09418 2.09767 2.09148 2.09403 2.08476 2.09936 2.09906 2.09918 2.09133 2.09267 2.09595 2.09220 2.09501 2.08604 2.09936 2.09778 0.32884 -1.63158 2.43588 2.48912 0.52870 -1.68703 -0.32927 -2.43807 1.64076 -2.48430 1.69009 -0.51426 3.10409 1.00601 -1.02491 -1.28622 2.89888 0.86795 -0.31653 1.68007 -2.36287 -2.45452 -0.45792 1.78232 1.59448 -2.69211 -0.45186 0.31611 2.36337 -1.67385 2.45032 -1.78561 0.46036 -1.59428 0.45297 2.69894 2.45964 -0.71633 0.64496 -2.53101 -1.59164 1.51557 -0.59219 2.57467 1.47974 -1.63659 -2.77466 0.39220 3.10509 -0.03669 -0.00286 3.13855 -3.10572 0.03625 0.00233 -3.13888 -3.10811 0.04080 0.00863 -3.12565 3.10409 -0.03870 -0.01266 3.12774 0.00138 3.14114 -3.14002 -0.00027 -0.00033 -3.14060 3.14089 0.00062 0.00004 -3.14121 3.13410 -0.00715 0.00802 -3.14051 -3.13237 0.00229 0.00067 3.13945 -3.13908 -0.00030 -0.00120 -3.13997 3.13907 0.00029 -0.00481 -3.14137 3.13644 -0.00012 0.00081 3.13737 -3.13383 0.00273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.003884 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.279908e-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 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 4 5 3 4 6 18 19 20 21 22 7 23 24 8 9 10 11 12 25 13 26 15 27 16 28 14 29 14 30 31 17 32 17 33 34 1.5071 1.509 1.4725 1.5707 1.5686 1.5143 1.1064 1.1148 1.1039 1.1029 1.1145 1.5266 1.11 1.1208 1.4189 1.4194 1.4178 1.417 1.4132 1.0968 1.4128 1.0971 1.4125 1.0955 1.4141 1.0977 1.4141 1.0961 1.4144 1.0961 1.0957 1.415 1.0963 1.414 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 3 3 3 4 4 6 1 1 1 2 2 19 1 1 1 2 2 21 1 1 1 7 7 23 2 2 8 5 5 10 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 4 6 18 6 18 18 2 19 20 19 20 20 2 21 22 21 22 22 7 23 24 23 24 24 8 9 9 10 11 11 12 25 25 13 26 26 15 27 27 16 28 28 14 29 29 14 30 30 13 31 31 17 32 32 17 33 33 16 34 34 90.8176 118.4424 118.8124 86.3445 119.6011 109.5442 119.8504 109.583 109.8323 88.3799 113.29 114.5743 111.0907 118.4395 109.7404 88.3883 114.5994 112.8601 118.5222 111.649 109.5286 112.4887 106.9077 112.0728 109.486 109.1442 106.524 120.9165 120.6079 118.4474 120.5625 120.5259 118.8961 120.856 119.5094 119.6346 120.8643 119.4977 119.638 120.5304 118.3102 121.158 120.6848 119.54 119.7751 120.1967 119.8158 119.9874 120.1876 119.8331 119.9793 119.4478 120.2849 120.2671 120.2745 119.8231 119.9024 120.0896 119.8751 120.0342 119.5211 120.2849 120.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 4 4 4 6 6 6 18 18 18 3 3 3 6 6 6 18 18 18 3 3 4 4 18 18 1 1 23 23 24 24 2 2 9 9 2 2 8 8 5 5 11 11 5 5 10 10 6 6 25 25 6 6 26 26 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 32 32 11 11 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 2 19 20 2 19 20 2 21 22 2 21 22 7 23 24 7 23 24 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 8 9 8 9 8 9 10 11 10 11 10 11 12 25 12 25 13 26 13 26 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 17 32 17 32 17 33 17 33 13 31 13 31 12 31 12 31 16 34 16 34 15 34 15 18.8411 -93.4772 139.5674 142.6129 30.2947 -96.6608 -18.8666 -139.6963 94.0047 -142.3346 96.8356 -29.4634 177.8544 57.6437 -58.7181 -73.6972 166.0921 49.7303 -18.1361 96.2595 -135.3825 -140.6377 -26.2421 102.1158 91.3581 -154.2464 -25.8884 18.1123 135.4135 -95.9018 140.3895 -102.3093 26.3754 -91.3429 25.9583 154.643 140.8454 -41.1171 36.8716 -145.0909 -91.2826 86.755 -33.9289 147.5177 84.7811 -93.7722 -158.9749 22.4717 177.9111 -2.0984 -0.1679 179.8225 -177.9486 2.0744 0.1366 -179.8404 -178.0835 2.3368 0.4932 -179.0866 177.8531 -2.2153 -0.7241 179.2076 0.0814 179.9762 -179.909 -0.0142 -0.0186 -179.9425 179.9584 0.0345 0.0028 -179.9786 179.5704 -0.4109 0.4589 -179.9382 -179.4726 0.1304 0.0398 179.8772 -179.8548 -0.0174 -0.0708 -179.9083 179.8529 0.0155 -0.2759 -179.9865 179.7055 -0.0051 0.0469 179.7578 -179.5554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,3,4,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.103327 0.000000 1.483491 1.535282 0.000000 1.483432 1.535208 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15964 0.83042 0.86041 0.78784 0.95444 0.92809 1.07950 0.10748 0.08487 0.21995 1.17429 0.81402 0.72497 0.61410 0.85755 0.85958 0.91490 0.06107 0.08405 0.16111 1.17430 0.81410 0.73672 0.63757 0.79158 0.92514 0.93294 0.06297 0.20100 0.16830 1.17431 0.81409 0.73855 0.63116 0.83315 0.86013 0.95401 0.09003 0.09519 0.24259 1.17425 0.81404 0.73106 0.69671 0.88587 0.94657 0.84415 0.10123 0.25632 0.14171 1.17441 0.81393 0.75664 0.40754 0.87415 0.90782 0.79957 -0.04578 -0.19574 0.07414 1.17434 0.81388 0.76014 0.34401 0.90692 0.92589 0.78006 -0.14141 -0.24380 0.15503 1.17433 0.81403 0.75128 0.53802 0.90315 0.91779 0.82001 0.12406 0.12659 0.24038 1.17434 0.81400 0.75129 0.54278 0.89648 0.92799 0.81554 0.08520 0.22364 0.20139 1.17435 0.81400 0.75431 0.52861 0.91544 0.94478 0.77653 0.05448 0.22950 0.22426 1.17434 0.81400 0.75297 0.52810 0.92633 0.93053 0.78496 0.14458 0.09064 0.24860 1.17438 0.81410 0.75567 0.50778 0.89253 0.92776 0.80466 0.02821 0.16180 0.17114 1.17438 0.81409 0.75559 0.50769 0.89874 0.91586 0.81024 0.09774 0.04115 0.22245 1.17437 0.81414 0.75515 0.51436 0.90822 0.90771 0.81166 0.16340 0.01424 0.18446 1.17438 0.81411 0.75637 0.50348 0.92717 0.92724 0.77053 0.11656 0.00709 0.23834 1.17438 0.81410 0.75551 0.50808 0.91215 0.94347 0.77026 -0.01612 0.16731 0.22548 1.17438 0.81414 0.75567 0.51304 0.92706 0.92339 0.77585 0.12747 0.00390 0.22841 0.51456 0.22287 0.51750 0.27866 0.52306 0.24197 0.52262 0.23683 0.51688 0.28734 0.52010 0.25573 0.52008 0.28388 0.52106 0.23918 0.52223 0.23411 0.52048 0.23727 0.52156 0.24698 0.52093 0.24830 0.52099 0.24809 0.52059 0.24646 0.52111 0.24951 0.52133 0.24958 0.52076 0.24713 0.7360 -0.2820 0.8488 1.1583 -95.0500 -91.7102 -104.5697 0.0636 3.2145 3.1192 2.0599 5.3998 -7.4597 0.0636 3.2145 3.1192 -14.1599 -6.8390 -6.9376 -0.5109 -10.4836 7.0959 11.0683 1.3374 0.8077 6.9092 -6812.1539 -808.7496 -324.9366 -52.9807 270.9580 -1.9017 -1.2026 -18.9485 -5.8183 -1232.7578 -1375.0796 -203.4023 18.9221 -10.9180 6.0300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,3,4,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.145812 0.000000 1.507107 1.570665 0.000000 1.509010 1.568615 2.147878 0.000000 1.472457 3.471957 2.559952 2.566506 0.000000 3.500097 1.514287 2.666412 2.667996 4.624158 0.000000 2.493605 4.500042 3.895794 3.230972 1.526555 5.717335 0.000000 4.359168 2.552304 3.878197 3.134963 5.375143 1.418909 6.243774 0.000000 4.376920 2.548815 3.149730 3.895642 5.409142 1.419387 6.691895 2.438584 0.000000 2.912916 4.790053 4.383974 3.562778 2.557644 6.160823 1.417792 6.673703 7.221111 0.000000 3.746464 5.625647 5.053652 4.263364 2.556528 6.671568 1.417034 7.032642 7.646476 2.441263 0.000000 5.695174 3.853054 5.063389 4.521055 6.634347 2.463176 7.551617 1.413185 2.820051 8.055293 8.246738 0.000000 5.708404 3.850539 4.528389 5.078765 6.661465 2.463360 7.926273 2.820280 1.412801 8.514688 8.776391 2.442723 0.000000 6.269824 4.365991 5.332895 5.338112 7.200615 2.852173 8.309970 2.450926 2.450751 8.887457 9.050129 1.414102 1.414414 0.000000 4.298743 6.074472 5.783408 4.756813 3.857768 7.407371 2.457664 7.774124 8.540049 1.412540 2.820219 9.141419 9.801753 10.075566 0.000000 4.905530 6.757148 6.309318 5.306493 3.859469 7.841569 2.460212 8.089114 8.906396 2.823911 1.414056 9.315236 10.033787 10.223617 2.444086 0.000000 5.132021 6.953503 6.620354 5.517025 4.372280 8.170060 2.846138 8.426254 9.308611 2.452108 2.450298 9.728469 10.502787 10.697374 1.415008 1.414029 0.000000 2.652223 1.106414 2.203146 2.201843 4.111670 2.157325 4.978795 3.078841 3.042377 4.964482 6.223147 4.333518 4.307595 4.835341 6.189879 7.242840 7.232880 0.000000 2.200607 2.229319 1.114779 2.718652 2.730110 2.784983 4.212926 3.951520 2.988286 4.994564 5.150770 4.955434 4.225670 5.073343 6.380745 6.506434 7.035719 3.099549 0.000000 2.207657 2.310200 1.103902 3.088933 3.178233 3.361955 4.469477 4.690653 3.544602 4.782587 5.711215 5.812631 4.932513 5.918004 6.180576 6.926875 7.130296 2.508385 1.814560 0.000000 2.208858 2.308480 3.088685 1.102890 3.185665 3.365003 3.378231 3.550223 4.695939 3.330005 4.394407 4.941289 5.820427 5.927222 4.320278 5.190420 5.163391 2.508141 3.791977 3.875107 0.000000 2.196783 2.234394 2.719725 1.114483 2.728189 2.798610 3.368974 2.957169 4.002374 4.019764 4.075660 4.211635 5.002045 5.093357 5.116208 5.164806 5.613771 3.104282 2.864058 3.793496 1.811131 0.000000 2.085861 4.039675 2.773645 3.459070 1.109968 5.207307 2.166296 6.142409 5.770884 3.034051 3.098283 7.364385 7.056433 7.769414 4.301994 4.348686 4.838940 4.594229 2.869568 3.043568 4.117780 3.723281 0.000000 2.159772 3.690925 2.867941 2.814372 1.120788 4.530891 2.169962 5.160957 5.248949 3.444267 2.656078 6.290271 6.362221 6.824401 4.612135 4.059768 4.862670 4.549794 2.618780 3.665781 3.587742 2.530612 1.787692 0.000000 4.250578 2.759101 4.154410 2.819412 5.217307 2.179337 5.836643 1.096831 3.434532 6.166736 6.563823 2.175547 3.917096 3.441637 7.137677 7.488557 7.750953 3.207619 4.367962 5.045222 2.943216 2.594780 6.115446 5.058538 0.000000 4.282608 2.753018 2.852610 4.180124 5.279270 2.179824 6.662473 3.434585 1.097056 7.181392 7.689685 3.917092 2.175424 3.441785 8.555621 8.989835 9.377987 3.144587 2.677803 2.939282 5.048662 4.437266 5.432433 5.217182 4.343877 0.000000 2.572625 4.271476 3.919004 3.292912 2.736405 5.733468 2.164106 6.360822 6.753040 1.095476 3.425956 7.769445 8.093888 8.544261 2.190112 3.919213 3.451657 4.242187 4.720937 4.156214 3.020409 4.024558 3.104274 3.770472 5.923466 6.651621 0.000000 4.076328 5.822009 5.174887 4.552573 2.757537 6.689953 2.178663 7.031025 7.558467 3.436629 1.097656 8.135784 8.595872 8.861296 3.917844 2.178529 3.443034 6.571324 5.032838 5.897596 4.881932 4.142436 3.235797 2.414577 6.653048 7.613701 4.330319 0.000000 6.467713 4.727716 6.000119 5.169836 7.346674 3.452373 8.123504 2.176876 3.916111 8.604551 8.712686 1.096074 3.437747 2.179549 9.585310 9.687393 10.095490 5.171187 5.906765 6.803883 5.437716 4.758982 8.160492 6.961798 2.500515 5.013157 8.384950 8.597233 0.000000 6.488647 4.724266 5.183956 6.021238 7.390411 3.452755 8.735700 3.916384 2.176754 9.358750 9.589404 3.437683 1.096117 2.179778 10.683579 10.889757 11.392803 5.132713 4.792792 5.428556 6.812093 5.967175 7.661303 7.077353 5.013204 2.500608 8.914522 9.360138 4.346157 0.000000 7.350473 5.461697 6.399829 6.405643 8.238476 3.947918 9.345927 3.444923 3.444606 9.953507 10.029307 2.182468 2.182558 1.095746 11.124750 11.196873 11.707759 5.907938 6.080163 6.961337 6.971702 6.100954 8.800878 7.803516 4.347077 4.347048 9.630513 9.788186 2.514518 2.514422 0.000000 4.946015 6.570441 6.384903 5.347968 4.732790 7.944267 3.448295 8.301335 9.097450 2.176570 3.916515 9.685351 10.376599 10.645536 1.096309 3.438384 2.179645 6.510000 7.104443 6.679462 4.759898 5.842705 5.123370 5.573929 7.629884 9.103939 2.524606 5.014131 10.112973 11.267263 11.702294 0.000000 5.862829 7.662364 7.214320 6.197421 4.733523 8.650907 3.450292 8.817338 9.699307 3.920029 2.178351 9.972375 10.760821 10.890531 3.439264 1.096137 2.180038 8.215686 7.302067 7.872926 6.111164 5.915487 5.191754 4.746509 8.203243 9.817353 5.015281 2.505148 10.281267 11.610067 11.820765 4.346741 0.000000 6.197222 7.968171 7.693027 6.515986 5.468255 9.175270 3.942155 9.362126 10.348549 3.445959 3.444372 10.651129 11.528757 11.671612 2.183509 2.181647 1.096017 8.199607 8.127068 8.188231 6.070544 6.602946 5.911545 5.937899 8.626232 10.442214 4.361026 4.348885 10.957721 12.438274 12.670360 2.514269 2.513875 0.000000 1.4355264 0.1711583 0.1659593 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8170 LenP2D= 26678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.398552906681 -673.501276315332 -0.102723408651 -673.654377117965 -0.153100802633 -673.653156904513 0.001220213452 -673.656947148542 -0.003790244029 -673.657220015400 -0.000272866858 -673.657238539096 -0.000018523697 -673.657263420974 -0.000024881878 -673.657263843267 -0.000000422293 -673.657263809067 0.000000034200 -673.657263925776 -0.000000116709 -673.657263931301 -0.000000005525 -673.657263931559 -0.000000000258 -673.657263931604 -0.000000000045 -673.657263931588 0.000000000017 -673.657263932 15 6.711793795824e+02 -3.714912392419e+03 1.294821340176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89555838e-01 -1.10932040e-01 3.33934382e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009447768 -0.003836741 0.022991219 0.045558629 -0.013823723 0.016944639 0.016667986 0.032896180 -0.017389428 0.003358386 -0.024477282 -0.038403745 -0.030163946 0.014876475 0.008044514 -0.042604757 0.016725754 -0.018008538 0.023752369 0.011088958 0.007815699 -0.002008208 -0.008951747 -0.004916831 0.001835671 0.009552806 0.003339772 -0.011473893 0.008185396 -0.004499701 -0.001347493 -0.014288105 0.001635539 0.002620008 -0.010749375 -0.002661282 0.007065767 0.006232208 0.005618747 0.012473606 -0.004285221 0.005047611 -0.009307757 0.007599507 -0.004078205 -0.001354827 -0.012966956 0.000233085 -0.011305448 -0.006796968 -0.002565053 0.000329606 -0.000095338 -0.000848083 0.001893544 -0.005783952 0.008035766 -0.001924607 0.008150637 0.000056552 -0.005202926 -0.005320483 -0.002881268 0.000938128 0.000034888 0.009889823 0.000055289 0.007274937 -0.000808906 0.009662139 -0.007443611 0.005334386 -0.005121193 -0.003107564 -0.003609667 -0.003952670 0.006001446 0.000630926 0.003056196 0.006246630 0.000035991 0.006528227 -0.001874714 0.002735913 0.002015388 -0.006318662 -0.001214752 0.004085318 0.004016772 0.003590153 0.005914546 -0.002308977 0.002357653 -0.005653014 0.003478805 -0.001764607 -0.000905793 -0.006821136 0.000508179 -0.006036504 -0.003110845 -0.001196102 0.045558629 0.011693802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.680292307301 -673.680323269583 -0.000030962282 -673.680323360888 -0.000000091305 -673.680323378435 -0.000000017547 -673.680323393327 -0.000000014893 -673.680323393610 -0.000000000283 -673.680323393646 -0.000000000036 -673.680323393644 0.000000000003 -673.680323394 8 6.700681932235e+02 -3.677603159362e+03 1.276911406509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -13.988971 -9.922551 -9.921243 -9.918128 -9.914759 -9.912391 -9.908391 -9.906033 -9.905856 -9.904373 -9.903592 -9.903353 -9.901638 -9.900295 -9.899959 -9.899761 -9.893881 -0.858961 -0.776593 -0.769966 -0.717167 -0.684884 -0.672997 -0.666986 -0.647808 -0.611821 -0.588129 -0.543027 -0.542266 -0.534879 -0.512869 -0.493038 -0.466563 -0.452496 -0.440343 -0.425362 -0.410386 -0.401980 -0.397627 -0.394582 -0.380799 -0.371515 -0.366592 -0.361068 -0.350358 -0.340281 -0.330228 -0.327094 -0.312249 -0.307074 -0.296152 -0.294928 -0.290726 -0.284967 -0.278137 -0.225115 -0.219753 -0.217464 -0.213461 -0.168318 -0.037513 -0.035943 -0.032166 -0.032142 0.052070 0.080995 0.087467 0.096495 0.097208 0.099817 0.109879 0.115452 0.126323 0.128389 0.132675 0.137121 0.140885 0.144977 0.151377 0.160286 0.166328 0.170145 0.172692 0.176951 0.187801 0.193768 0.203536 0.211763 0.215421 0.223933 0.231806 0.237295 0.241391 0.250529 0.260838 0.269679 0.274657 0.281245 0.285307 0.287670 0.296209 0.305971 0.315451 0.324799 0.331018 0.334258 0.349452 0.350934 0.353106 0.357650 0.361672 0.368470 0.370593 0.374919 0.377493 0.382288 0.398421 0.400988 0.409490 0.412440 0.416584 0.417760 0.424295 0.431787 0.436419 0.441860 0.444704 0.447799 0.454206 0.464066 0.474311 0.488733 0.505720 0.510788 0.515649 0.533708 0.564403 0.581846 0.594968 0.616418 0.622170 0.623707 0.630080 0.641422 0.655793 0.664486 0.684267 0.707082 0.720960 0.732098 0.736205 0.749413 0.786428 0.879764 0.886241 0.908432 0.915253 0.923730 0.929728 0.935386 0.944076 0.962202 0.989872 1.003934 1.015773 1.029102 1.041829 1.045251 1.053725 1.081746 1.105718 1.126598 1.136495 1.143652 1.176381 1.179145 1.187883 1.211896 1.255084 1.266667 1.309101 1.334564 1.357565 1.450889 1.488161 1.495904 1.605559 22.308618 22.337697 22.533039 22.541297 22.558348 22.560564 22.570803 22.579580 22.622087 22.641175 22.665707 22.680766 22.687414 22.705294 22.778312 22.782664 31.548554 22.048488 15.957325 15.957872 15.957787 15.955396 15.956866 15.955514 15.955878 15.955777 15.956278 15.954821 15.954921 15.956041 15.955999 15.956209 15.955148 15.954655 1.644498 1.485124 1.489884 1.514494 1.601237 1.598619 1.604394 1.658021 1.425859 1.578153 1.460322 1.464616 1.515897 1.452225 1.315428 1.002069 1.027507 1.040562 1.269234 1.270207 1.274760 1.320324 1.263836 1.310482 1.189336 1.200067 1.230092 1.046075 1.385699 1.216687 1.160823 1.024700 1.320864 1.363123 1.332894 1.369228 1.502183 1.447458 1.130660 1.129527 1.196091 1.189721 1.666142 1.364167 1.405220 1.364700 1.399226 1.451226 1.379661 1.313247 1.317355 1.338719 1.410100 1.265194 1.293654 1.291126 1.217389 1.102889 1.161164 1.155975 1.224813 1.354823 1.279964 1.289450 1.360321 1.423525 1.389633 1.188755 1.445004 1.415776 1.246040 1.060035 1.394642 1.055313 1.136488 1.097459 1.526888 1.260230 1.398877 1.280819 1.266686 1.324221 1.316720 1.311253 1.250497 1.584660 1.634733 1.512963 1.401070 1.387531 1.901256 1.683634 1.762491 1.863216 2.069863 1.760624 1.622876 1.740010 1.560542 1.533606 1.646565 1.696338 1.707738 1.794167 1.662987 1.829379 1.887258 1.830096 2.190423 2.330993 2.286661 1.775577 2.247550 2.239471 1.753527 2.144009 1.876153 2.001413 1.946867 2.047775 1.878361 2.070338 1.919030 2.119159 2.406076 3.179149 2.820990 2.157654 1.942174 1.956707 2.361207 2.850080 2.241798 2.464993 2.505732 2.472715 2.761691 2.844747 2.897646 2.916619 2.824620 2.879020 2.980638 2.942429 2.903925 3.016522 2.955263 2.948247 2.931523 3.037561 2.931888 3.043009 2.766609 2.670951 2.639534 2.610402 2.595737 2.568779 2.528591 2.571480 2.588868 2.666173 2.687324 2.855942 2.745230 2.918271 2.937024 2.935036 2.901336 3.931767 57.408978 57.408541 57.411310 57.412612 57.406423 57.405872 57.398221 57.397195 57.404599 57.396073 57.387427 57.396231 57.394788 57.384162 57.380760 57.381041 80.072334 6.700681932235D+02 PT3174.400S 2017-04-27T21:20:25.000+02:00 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.012635 -0.265653 -0.444626 -0.433218 -0.591906 0.433327 0.524944 -0.409629 -0.432647 -0.416279 -0.395056 -0.238033 -0.237937 -0.247714 -0.235279 -0.254602 -0.243307 0.262564 0.203848 0.234965 0.240546 0.195785 0.224162 0.196042 0.239757 0.243658 0.242253 0.231455 0.230766 0.230922 0.232951 0.229384 0.229092 0.232101 0.00000 -9.91239 -9.90839 -9.90603 -9.90586 -9.90437 -9.90359 -9.90335 -9.90164 -9.90029 -9.89996 -9.89976 -9.89388 -0.85896 -0.77659 -0.76997 -0.71717 -0.68488 -0.67300 -0.66699 -0.64781 -0.61182 -0.58813 -0.54303 -0.54227 -0.53488 -0.51287 -0.49304 -0.46656 -0.45250 -0.44034 -0.42536 -0.41039 -0.40198 -0.39763 -0.39458 -0.38080 -0.37152 -0.36659 -0.36107 -0.35036 -0.34028 -0.33023 -0.32709 -0.31225 -0.30707 -0.29615 -0.29493 -0.29073 -0.28497 -0.27814 -0.22511 -0.21975 -0.21746 -0.21346 -0.16832 -0.03751 -0.03594 -0.03217 -0.03214 0.05207 0.08100 0.08747 0.09649 0.09721 0.09982 0.10988 0.11545 0.12632 0.12839 0.13268 0.13712 0.14089 0.14498 0.15138 0.16029 0.16633 0.17014 0.17269 0.17695 0.18780 0.19377 0.20354 0.21176 0.21542 0.22393 0.23181 0.23729 0.24139 0.25053 0.26084 0.26968 0.27466 0.28125 0.28531 0.28767 0.29621 0.30597 0.31545 0.32480 0.33102 0.33426 0.34945 0.35093 0.35311 0.35765 0.36167 0.36847 0.37059 0.37492 0.37749 0.38229 0.39842 0.40099 0.40949 0.41244 0.41658 0.41776 0.42430 0.43179 0.43642 0.44186 0.44470 0.44780 0.45421 0.46407 0.47431 0.48873 0.50572 0.51079 0.51565 0.53371 0.56440 0.58185 0.59497 0.61642 0.62217 0.62371 0.63008 0.64142 0.65579 0.66449 0.68427 0.70708 0.72096 0.73210 0.73621 0.74941 0.78643 0.87976 0.88624 0.90843 0.91525 0.92373 0.92973 0.93539 0.94408 0.96220 0.98987 1.00393 1.01577 1.02910 1.04183 1.04525 1.05373 1.08175 1.10572 1.12660 1.13650 1.14365 1.17638 1.17914 1.18788 1.21190 1.25508 1.26667 1.30910 1.33456 1.35756 1.45089 1.48816 1.49590 1.60556 22.30862 22.33770 22.53304 22.54130 22.55835 22.56056 22.57080 22.57958 22.62209 22.64118 22.66571 22.68077 22.68741 22.70529 22.77831 22.78266 31.54855 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 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-0.01926 -0.33870 0.18106 -0.08251 0.17729 -0.08599 0.10784 -0.04448 -0.15756 0.14182 0.27153 -0.05038 -0.02548 0.04443 0.64278 0.93797 -0.10182 -2.28115 1.36963 2.56797 -0.26809 0.64208 0.45537 -0.17333 0.35406 0.00623 -0.06248 -0.60805 -0.23146 -0.11489 -0.45249 0.00859 -0.14454 0.08363 -0.60808 0.05608 -0.22932 0.22041 0.55966 -0.03661 0.07509 0.12495 1.03770 0.46533 0.13706 -0.13389 0.13693 -0.50150 -0.74364 -0.15256 -0.98533 2.35675 0.65137 0.51371 0.76206 0.38540 0.76862 2.97402 -0.03308 -0.32110 -0.49034 -0.16531 -0.18551 -2.16596 0.22967 -0.06175 0.06960 -0.08444 0.07240 -0.00483 -0.01975 -0.01136 -0.04256 -0.04407 -0.00673 0.05834 0.00124 -0.01105 -0.03252 0.00171 -0.03381 0.00409 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15952 0.83070 0.84131 0.77009 0.95323 0.97949 1.04379 0.12524 0.16853 0.22226 1.17431 0.81405 0.72556 0.61366 0.86542 0.86328 0.89860 0.04557 0.10984 0.14921 1.17439 0.81417 0.73679 0.64778 0.77603 0.92455 0.90708 0.07324 0.21803 0.13788 1.17439 0.81417 0.73621 0.65402 0.82430 0.86166 0.92302 0.09944 0.10421 0.23163 1.17431 0.81414 0.73179 0.67747 0.85597 0.93717 0.85312 0.09048 0.23209 0.15010 1.17442 0.81395 0.75771 0.41476 0.89353 0.89352 0.79109 -0.10525 -0.16890 0.10063 1.17442 0.81399 0.75849 0.39191 0.86051 0.82772 0.88791 -0.04392 0.01589 -0.13546 1.17438 0.81404 0.75045 0.55950 0.91352 0.89842 0.80126 0.11930 0.13292 0.24522 1.17438 0.81405 0.75036 0.55749 0.90179 0.90927 0.80248 0.05339 0.21529 0.22541 1.17439 0.81403 0.75238 0.55845 0.88077 0.84008 0.89119 0.09111 0.23247 0.14378 1.17439 0.81407 0.75095 0.55529 0.88035 0.83389 0.89750 0.13725 0.17544 0.22167 1.17442 0.81413 0.75515 0.52339 0.89990 0.91207 0.79021 -0.00244 0.16233 0.19962 1.17442 0.81413 0.75511 0.52295 0.91042 0.89793 0.79388 0.08689 0.04835 0.22468 1.17442 0.81418 0.75466 0.53161 0.91869 0.89148 0.79351 0.14414 0.03296 0.18958 1.17442 0.81414 0.75512 0.52138 0.87529 0.82644 0.90071 0.06274 0.12488 0.16981 1.17442 0.81415 0.75574 0.51718 0.87626 0.83771 0.88815 0.09045 0.20565 0.06066 1.17442 0.81418 0.75510 0.53124 0.88896 0.83114 0.88211 0.17245 0.14667 0.04934 0.51283 0.23072 0.51128 0.29673 0.51834 0.25401 0.51833 0.24712 0.51085 0.29145 0.51141 0.25497 0.51161 0.29976 0.51700 0.24771 0.51709 0.25102 0.51196 0.22020 0.51640 0.25298 0.51632 0.25885 0.51635 0.25926 0.51601 0.25586 0.51643 0.26009 0.51642 0.26028 0.51616 0.25790 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.094161 -0.259505 -0.409937 -0.423046 -0.516638 0.434549 0.448526 -0.409018 -0.403926 -0.378641 -0.440796 -0.228777 -0.228767 -0.245238 -0.224925 -0.220383 -0.245611 0.256451 0.191989 0.227649 0.234546 0.197700 0.233614 0.188632 0.235290 0.231890 0.267837 0.230625 0.224838 0.224385 0.228130 0.223485 0.223297 0.225936 0.00000 3.21756308e-01 -9.10172042e-02 2.20766254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8178 -0.2313 0.5611 1.0184 -96.9688 -97.0218 -98.2623 3.2217 2.9343 1.3636 0.4489 0.3958 -0.8447 3.2217 2.9343 1.3636 22.2933 -0.6776 -2.9373 14.5373 -35.2995 1.8367 -21.0982 -1.0400 2.1739 19.3666 -7229.2738 -713.6471 -500.5873 -25.9824 330.2615 -152.7282 -12.1952 107.5805 -40.1816 -1328.2559 -1381.8141 -196.4346 2.3002 3.5652 -36.2191 0 -673.6803234 5.763E-9 8.282E-6 0.3337123,0.2942798,-0.6279921,2.3952276,2.1815705,1.0138099 C01 [X(C16H17N1)] 0.3217563 -0.0910172 0.2207663 @ 0.000005697 -0.000020594 0.000029209 0.000009757 0.000011348 -0.000001022 -0.000006005 -0.000014774 -0.000014035 -0.000010393 0.000001679 0.000015747 0.000023770 0.000026844 -0.000029530 -0.000010861 0.000013018 0.000009809 -0.000006580 -0.000004179 0.000002978 0.000004845 -0.000007556 -0.000004262 -0.000001258 -0.000006002 -0.000001458 -0.000012644 0.000000302 -0.000010554 0.000008532 0.000009411 0.000000141 -0.000006001 -0.000005159 -0.000001751 0.000003518 -0.000005558 0.000001213 0.000002096 -0.000002035 0.000004348 0.000010732 0.000014886 -0.000002215 -0.000015637 0.000001812 -0.000010476 -0.000000005 -0.000005128 0.000009975 0.000004157 -0.000004062 -0.000004708 0.000000183 0.000003764 0.000003114 0.000003151 0.000002537 -0.000001357 0.000001073 0.000001887 -0.000003669 -0.000004509 -0.000003094 -0.000000160 0.000002229 0.000001351 0.000001350 -0.000003082 -0.000007338 0.000004597 -0.000003558 -0.000002878 -0.000000284 0.000002119 -0.000002984 0.000000257 0.000005735 0.000002701 0.000000952 -0.000000487 0.000003116 0.000000776 -0.000002284 -0.000005307 0.000001503 0.000001465 -0.000004178 0.000000722 -0.000000297 -0.000006279 0.000001762 -0.000001829 0.000002139 -0.000002223 -0.000001099 0.000004262 0.000001486 -0.000002529 0.000006049 -0.000002232 206.1778999999999 AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,3,4,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000023631 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,3,4,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27160.inp" -scrdir="/scratch/" chk=000023631-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 000023631 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000049 0.103952 0.029720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627591e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.9432740612 204 476 204 60 60 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 34 34 34 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 0 206.1778999999999 AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,3,4,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.145812 0.000000 1.507107 1.570666 0.000000 1.509009 1.568616 2.147879 0.000000 1.472457 3.471957 2.559952 2.566505 0.000000 3.500097 1.514286 2.666412 2.667997 4.624157 0.000000 2.493605 4.500043 3.895794 3.230972 1.526555 5.717334 0.000000 4.359167 2.552303 3.878197 3.134963 5.375143 1.418909 6.243774 0.000000 4.376919 2.548814 3.149730 3.895642 5.409142 1.419387 6.691895 2.438584 0.000000 2.912917 4.790053 4.383975 3.562777 2.557644 6.160822 1.417792 6.673703 7.221111 0.000000 3.746465 5.625647 5.053652 4.263364 2.556528 6.671568 1.417034 7.032642 7.646476 2.441263 0.000000 5.695174 3.853054 5.063390 4.521056 6.634347 2.463176 7.551617 1.413186 2.820052 8.055293 8.246739 0.000000 5.708403 3.850538 4.528389 5.078765 6.661464 2.463360 7.926273 2.820280 1.412802 8.514688 8.776391 2.442723 0.000000 6.269824 4.365991 5.332895 5.338113 7.200615 2.852174 8.309971 2.450927 2.450752 8.887457 9.050130 1.414103 1.414414 0.000000 4.298743 6.074472 5.783407 4.756812 3.857767 7.407370 2.457664 7.774124 8.540049 1.412540 2.820218 9.141418 9.801752 10.075566 0.000000 4.905530 6.757148 6.309318 5.306492 3.859468 7.841569 2.460211 8.089113 8.906395 2.823911 1.414056 9.315236 10.033786 10.223617 2.444085 0.000000 5.132022 6.953503 6.620354 5.517025 4.372279 8.170059 2.846138 8.426254 9.308611 2.452108 2.450298 9.728469 10.502787 10.697375 1.415009 1.414029 0.000000 2.652223 1.106414 2.203147 2.201843 4.111670 2.157326 4.978795 3.078841 3.042377 4.964482 6.223147 4.333518 4.307595 4.835341 6.189878 7.242840 7.232881 0.000000 2.200607 2.229319 1.114779 2.718653 2.730110 2.784983 4.212927 3.951520 2.988285 4.994564 5.150771 4.955435 4.225670 5.073343 6.380745 6.506435 7.035720 3.099549 0.000000 2.207657 2.310200 1.103902 3.088933 3.178233 3.361955 4.469476 4.690652 3.544601 4.782587 5.711214 5.812630 4.932512 5.918003 6.180576 6.926874 7.130296 2.508385 1.814559 0.000000 2.208857 2.308480 3.088685 1.102890 3.185664 3.365003 3.378231 3.550222 4.695939 3.330005 4.394407 4.941289 5.820427 5.927222 4.320277 5.190420 5.163391 2.508141 3.791978 3.875107 0.000000 2.196782 2.234394 2.719726 1.114483 2.728189 2.798610 3.368975 2.957169 4.002374 4.019764 4.075661 4.211635 5.002045 5.093358 5.116207 5.164806 5.613771 3.104282 2.864059 3.793495 1.811131 0.000000 2.085862 4.039675 2.773644 3.459069 1.109968 5.207307 2.166296 6.142408 5.770883 3.034052 3.098283 7.364385 7.056433 7.769414 4.301995 4.348686 4.838940 4.594229 2.869568 3.043568 4.117780 3.723281 0.000000 2.159772 3.690925 2.867941 2.814372 1.120788 4.530890 2.169961 5.160956 5.248948 3.444267 2.656078 6.290271 6.362221 6.824401 4.612135 4.059768 4.862669 4.549794 2.618780 3.665780 3.587741 2.530612 1.787692 0.000000 4.250577 2.759101 4.154410 2.819413 5.217307 2.179337 5.836643 1.096831 3.434532 6.166737 6.563824 2.175547 3.917095 3.441637 7.137677 7.488558 7.750954 3.207620 4.367962 5.045222 2.943216 2.594781 6.115446 5.058538 0.000000 4.282607 2.753018 2.852609 4.180124 5.279270 2.179824 6.662472 3.434585 1.097055 7.181392 7.689685 3.917092 2.175424 3.441785 8.555621 8.989834 9.377986 3.144587 2.677803 2.939281 5.048662 4.437265 5.432433 5.217182 4.343876 0.000000 2.572625 4.271476 3.919004 3.292911 2.736404 5.733467 2.164106 6.360822 6.753040 1.095476 3.425955 7.769445 8.093887 8.544261 2.190112 3.919213 3.451657 4.242187 4.720937 4.156213 3.020409 4.024558 3.104274 3.770471 5.923466 6.651620 0.000000 4.076328 5.822009 5.174887 4.552573 2.757537 6.689953 2.178663 7.031025 7.558466 3.436629 1.097656 8.135784 8.595871 8.861297 3.917844 2.178528 3.443033 6.571324 5.032839 5.897596 4.881931 4.142436 3.235797 2.414577 6.653048 7.613701 4.330319 0.000000 6.467712 4.727716 6.000119 5.169837 7.346673 3.452373 8.123504 2.176876 3.916111 8.604550 8.712687 1.096073 3.437747 2.179550 9.585309 9.687393 10.095489 5.171187 5.906765 6.803882 5.437716 4.758982 8.160492 6.961797 2.500514 5.013157 8.384949 8.597232 0.000000 6.488647 4.724266 5.183956 6.021238 7.390411 3.452755 8.735700 3.916383 2.176754 9.358750 9.589404 3.437683 1.096117 2.179777 10.683579 10.889757 11.392803 5.132713 4.792792 5.428555 6.812093 5.967174 7.661302 7.077353 5.013203 2.500608 8.914522 9.360138 4.346157 0.000000 7.350472 5.461697 6.399828 6.405643 8.238475 3.947918 9.345927 3.444923 3.444606 9.953506 10.029307 2.182468 2.182558 1.095745 11.124750 11.196873 11.707759 5.907938 6.080163 6.961337 6.971702 6.100954 8.800877 7.803515 4.347076 4.347047 9.630513 9.788186 2.514518 2.514421 0.000000 4.946015 6.570441 6.384903 5.347967 4.732789 7.944267 3.448295 8.301334 9.097450 2.176569 3.916515 9.685351 10.376599 10.645536 1.096309 3.438383 2.179645 6.510000 7.104444 6.679462 4.759898 5.842704 5.123370 5.573929 7.629885 9.103939 2.524606 5.014131 10.112972 11.267263 11.702294 0.000000 5.862829 7.662364 7.214320 6.197421 4.733523 8.650907 3.450292 8.817338 9.699307 3.920029 2.178351 9.972376 10.760821 10.890532 3.439264 1.096138 2.180038 8.215686 7.302068 7.872926 6.111164 5.915487 5.191754 4.746509 8.203244 9.817353 5.015282 2.505148 10.281267 11.610067 11.820765 4.346741 0.000000 6.197222 7.968171 7.693027 6.515985 5.468254 9.175270 3.942155 9.362126 10.348548 3.445959 3.444372 10.651129 11.528757 11.671612 2.183509 2.181647 1.096017 8.199606 8.127068 8.188231 6.070544 6.602945 5.911545 5.937898 8.626232 10.442214 4.361026 4.348884 10.957720 12.438273 12.670360 2.514268 2.513876 0.000000 C16H17N 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 0 206.1778999999999 AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,3,4,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4355267 0.1711583 0.1659593 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= 9316 NPrTT= 47379 LenC2= 8170 LenP2D= 26678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.447428004089 -673.539801648944 -0.092373644855 -673.677022504120 -0.137220855176 -673.675412431976 0.001610072144 -673.679891677378 -0.004479245403 -673.680172614990 -0.000280937612 -673.680191140161 -0.000018525171 -673.680260598872 -0.000069458711 -673.680260658877 -0.000000060006 -673.680260766274 -0.000000107397 -673.680260830596 -0.000000064321 -673.680260836907 -0.000000006312 -673.680260837097 -0.000000000190 -673.680260837106 -0.000000000009 -673.680260837101 0.000000000005 -673.680260837 15 6.700684900903e+02 -3.677603782712e+03 1.276911757723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942031. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 3.30D+02 7.42D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 7.69D+01 1.56D+00. 102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.81D-01 4.95D-02. 102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 4.51D-05 8.64D-04. 65 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.80D-08 1.42D-05. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.16D-12 7.69D-08. 3 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 6.20D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.57D-15 Solved reduced A of dimension 479 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.525 15.361 148.040 -18.705 0.455 132.933 352.230 40.264 290.306 -49.602 4.465 260.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2089.100S 2017-04-27T21:29:14.000+02:00 -13.98896 -9.92254 -9.92124 -9.91813 -9.91476 -9.91239 -9.90837 -9.90604 -9.90586 -9.90438 -9.90360 -9.90336 -9.90162 -9.90028 -9.89995 -9.89974 -9.89386 -0.85896 -0.77660 -0.76995 -0.71716 -0.68488 -0.67300 -0.66698 -0.64781 -0.61182 -0.58813 -0.54302 -0.54227 -0.53487 -0.51286 -0.49304 -0.46657 -0.45248 -0.44034 -0.42536 -0.41038 -0.40197 -0.39762 -0.39458 -0.38079 -0.37152 -0.36659 -0.36106 -0.35036 -0.34028 -0.33023 -0.32709 -0.31224 -0.30708 -0.29615 -0.29493 -0.29072 -0.28496 -0.27814 -0.22512 -0.21974 -0.21746 -0.21345 -0.16831 -0.03751 -0.03595 -0.03216 -0.03213 0.05208 0.08100 0.08747 0.09649 0.09721 0.09982 0.10989 0.11546 0.12633 0.12839 0.13267 0.13714 0.14088 0.14498 0.15138 0.16030 0.16634 0.17015 0.17269 0.17696 0.18781 0.19377 0.20355 0.21177 0.21544 0.22394 0.23183 0.23731 0.24140 0.25053 0.26085 0.26969 0.27468 0.28124 0.28532 0.28769 0.29623 0.30599 0.31547 0.32481 0.33103 0.33428 0.34946 0.35095 0.35311 0.35764 0.36166 0.36847 0.37060 0.37492 0.37752 0.38229 0.39838 0.40097 0.40947 0.41250 0.41662 0.41778 0.42431 0.43180 0.43643 0.44187 0.44472 0.44780 0.45422 0.46407 0.47433 0.48874 0.50572 0.51081 0.51567 0.53371 0.56441 0.58185 0.59495 0.61641 0.62217 0.62370 0.63008 0.64141 0.65578 0.66442 0.68429 0.70709 0.72096 0.73212 0.73620 0.74942 0.78646 0.87978 0.88626 0.90843 0.91526 0.92373 0.92974 0.93538 0.94408 0.96221 0.98988 1.00395 1.01578 1.02911 1.04179 1.04523 1.05376 1.08177 1.10572 1.12660 1.13650 1.14366 1.17638 1.17916 1.18789 1.21189 1.25508 1.26669 1.30910 1.33456 1.35757 1.45090 1.48816 1.49589 1.60556 22.30862 22.33770 22.53305 22.54130 22.55834 22.56058 22.57081 22.57958 22.62209 22.64118 22.66572 22.68076 22.68743 22.70530 22.77830 22.78268 31.54856 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.094221 -0.259474 -0.409920 -0.422933 -0.516659 0.434593 0.448885 -0.409119 -0.403977 -0.378899 -0.440770 -0.228701 -0.228803 -0.245233 -0.224929 -0.220407 -0.245647 0.256455 0.191991 0.227641 0.234509 0.197685 0.233573 0.188618 0.235309 0.231880 0.267896 0.230608 0.224816 0.224400 0.228138 0.223459 0.223300 0.225934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C C C C C C C C C C -0.094221 -0.003019 0.009712 0.009261 -0.094469 0.434593 0.448885 -0.173810 -0.172096 -0.111002 -0.210162 -0.003885 -0.004403 -0.017095 -0.001470 0.002893 -0.019713 0.00000 -3.12279583e-01 4.74115859e-02 2.46887364e-01 2.28525380e+02 1.53612322e+01 1.48039691e+02 -1.87048703e+01 4.55163218e-01 1.32932726e+02 -13.7505 -5.5289 -0.0006 -0.0005 -0.0004 6.3808 17.7595 23.8196 32.5254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5411 23.7626 32.4712 51.6114 97.2329 138.7125 165.3161 199.5422 264.8300 301.2328 325.0004 362.1795 401.8000 405.0114 424.5562 440.8441 467.3301 559.3450 586.4645 615.9498 616.1574 659.2043 704.4929 704.9724 730.7666 752.4298 765.8808 806.3731 851.7962 858.8208 885.0113 888.6919 912.9044 917.1306 962.7594 972.8875 974.5202 982.3430 989.7561 989.9545 992.9234 996.9651 999.9769 1024.8159 1029.0103 1069.2322 1076.9559 1087.8344 1090.0877 1097.2533 1139.7909 1169.3629 1171.6666 1176.3342 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