Gaussian 09 GINC-KIMIK2122 CBGUSER 000144105 EM64L-G09RevD.01 19-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 193.10086099999995 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:38PNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s8;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29361.inp" -scrdir="/scratch/" chk=000144105.chk nprocshared=8 mem=21GB #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 000144105 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 31 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 5 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 2 3 4 7 8 5 9 6 10 6 15 16 17 18 11 12 19 13 14 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.7006 1.7151 1.7288 1.464 1.4639 1.4712 1.4561 1.4794 1.4634 1.5355 1.0995 1.0957 1.0913 1.0994 1.5261 1.5255 1.095 1.5261 1.5253 1.0953 1.0961 1.0967 1.0965 1.0968 1.0963 1.0968 1.0975 1.0954 1.0965 1.0916 1.0998 1.0898 1.1053 1.098 1.077 1.0944 1.0967 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 7 1 1 5 1 1 6 3 3 3 6 6 15 4 4 4 5 5 17 2 2 2 11 11 12 2 2 2 13 13 14 3 3 3 21 21 22 4 4 4 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 7 8 8 5 9 9 6 10 10 6 15 16 15 16 16 5 17 18 17 18 18 11 12 19 12 19 19 13 14 20 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 105.2988 105.5556 97.5749 114.7552 114.764 109.9901 107.2917 117.3106 111.6831 106.1652 114.3939 110.8551 105.7512 111.2772 111.6914 109.3935 111.1951 107.5531 107.6476 110.3213 110.829 116.9532 108.2836 102.706 110.2816 109.4385 111.2246 111.0551 104.9199 109.8633 110.2848 109.4467 114.331 111.0565 104.3606 107.2561 110.3369 112.5738 110.9526 108.0764 106.4842 108.1802 113.0227 110.1749 111.0185 108.0887 108.0754 106.1801 109.1223 114.2853 111.8579 105.6056 106.3096 109.1756 115.7172 107.227 115.2151 103.6558 109.8065 103.7913 104.7186 113.8277 122.3046 98.745 96.134 115.1587 113.1775 110.7791 111.796 105.0251 108.8026 106.8579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 10 10 10 1 1 1 6 6 6 3 3 3 15 15 15 16 16 16 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 2 2 2 14 14 14 20 20 20 2 2 2 13 13 13 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 8 7 8 5 9 5 9 6 10 6 10 11 12 19 11 12 19 13 14 20 13 14 20 6 15 16 6 15 16 21 22 23 21 22 23 5 17 18 5 17 18 24 25 26 24 25 26 4 17 18 4 17 18 4 17 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -179.9997 51.1499 77.4082 -51.4423 -123.3963 110.0014 -14.9237 -141.526 98.5402 -138.8818 -9.7189 112.859 48.812 -73.6392 164.7871 -179.996 57.5528 -64.0208 -48.8143 -171.2747 68.4003 179.9983 57.5379 -62.7871 33.9712 -84.7198 155.067 163.8302 45.1392 -75.074 -177.4927 61.6799 -59.7199 58.0834 -62.7441 175.8562 30.6955 -97.989 148.942 -94.0955 137.2199 24.1509 -61.7039 177.2619 59.9257 58.2891 -62.745 179.9187 -42.1285 82.6646 -162.0024 77.8059 -157.4009 -42.0679 -163.5455 -38.7524 76.5806 167.613 -74.43 50.2689 -70.8911 47.0659 171.7648 47.7528 165.7098 -69.5913 -62.24 -177.3081 67.7389 175.7718 60.7037 -54.2493 60.1506 -54.9174 -169.8704 -153.3895 -46.66 99.3445 -31.8802 74.8494 -139.1462 83.3774 -169.893 -23.8885 -73.4422 168.9074 49.843 164.5592 46.9088 -72.1556 51.1131 -66.5373 174.3984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 44916 LenC2= 8978 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.72D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00257 0.00378 0.00418 0.00442 0.00454 0.00654 0.00838 0.00911 0.00954 0.01259 0.01333 0.01835 0.02155 0.03972 0.04209 0.04319 0.04540 0.05055 0.05166 0.05323 0.05480 0.05603 0.05633 0.05636 0.05649 0.05682 0.05686 0.05719 0.06024 0.06145 0.06402 0.07051 0.07099 0.07488 0.07555 0.07814 0.08066 0.08417 0.09056 0.09814 0.12355 0.14974 0.15470 0.15793 0.15907 0.15947 0.15963 0.15979 0.15985 0.16005 0.16007 0.16020 0.16026 0.16095 0.16108 0.16185 0.16197 0.16352 0.16505 0.18375 0.18752 0.19054 0.19550 0.20396 0.20994 0.21597 0.22034 0.27063 0.27801 0.29157 0.29574 0.29709 0.30030 0.30467 0.31452 0.32722 0.33006 0.33597 0.33727 0.33755 0.33795 0.33891 0.33978 0.34009 0.34043 0.34054 0.34077 0.34087 0.34099 0.34118 0.34150 0.34178 0.34252 0.34283 0.34387 0.34541 0.34589 0.34757 0.34878 0.35141 0.35437 0.36697 0.37088 0.37751 0.40075 0.43346 0.54210 RFO step: Lambda=-9.74685595D-08. 1 2 3 0.00193086 0.00000212 0.00000000 0.00000123 0.00000025 0.00000025 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 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 3.40067 3.43005 3.43232 2.82561 2.81278 2.78712 2.77068 2.78746 2.76313 2.91166 2.10869 2.09586 2.11056 2.09367 2.92851 2.93245 2.09362 2.92944 2.92968 2.09196 2.09361 2.10797 2.08785 2.09393 2.11053 2.08834 2.09182 2.08870 2.08736 2.08755 2.09200 2.09010 2.09100 2.09099 2.08652 2.08851 2.09133 2.09154 1.72758 1.94437 1.51430 2.05653 2.15524 2.06692 1.99047 2.08325 2.04348 1.99741 2.10364 2.05643 1.84013 1.95683 1.92003 1.91634 1.94500 1.88624 1.82156 1.96925 1.92150 1.93360 1.93860 1.88009 1.95340 1.97257 1.84833 1.93749 1.87561 1.86951 1.95595 1.97047 1.82575 1.94073 1.86098 1.90229 1.91875 1.98067 1.91616 1.88098 1.87772 1.88638 1.92347 1.98220 1.91605 1.87990 1.88140 1.87755 1.93696 1.92742 1.92636 1.88780 1.89511 1.88892 1.93064 1.93406 1.92920 1.89424 1.89039 1.88392 1.92535 1.95409 1.92110 1.87522 1.89464 1.89179 1.93270 1.92990 1.94389 1.89195 1.88689 1.87656 -2.60285 0.64221 2.10897 -0.92915 -2.15075 1.59489 -0.21047 -2.74802 1.47971 -1.13286 -0.23741 -2.84999 1.13555 -1.06742 -3.10892 -2.10416 1.97605 -0.06545 -2.15543 1.91999 -0.14598 1.09022 -1.11754 3.09967 0.56852 -1.51606 2.66764 3.12057 1.03598 -1.06350 -2.70275 1.47258 -0.64034 1.06073 -1.04712 3.12314 0.58430 -1.51626 2.66597 -3.07117 1.11146 -0.98950 -2.67173 1.50053 -0.60200 1.01616 -1.09477 3.08588 -0.69201 1.43227 -2.76206 1.41923 -2.73968 -0.65083 -2.77462 -0.65035 1.43850 3.07098 -1.11882 0.96912 -0.99025 1.10314 -3.09211 1.04879 -3.14101 -1.05307 -0.92824 -3.02993 1.16544 -3.13968 1.04181 -1.04600 1.10073 -1.00096 -3.08877 3.05405 -1.14177 0.96367 -1.00536 1.08201 -3.09574 1.06620 -3.12961 -1.02418 -0.97586 -3.07330 1.12446 3.09147 0.99403 -1.09139 1.04489 -1.05255 -3.13797 0.00006 0.00005 -0.00008 -0.00001 -0.00004 0.00000 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00024 0.00032 -0.00022 0.00010 0.00009 0.00003 0.00007 0.00020 0.00013 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00005 0.00001 0.00003 0.00009 -0.00003 -0.00005 0.00001 0.00005 0.00002 0.00002 -0.00008 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00001 0.00006 0.00007 0.00005 0.00005 0.00003 -0.00046 0.00061 -0.00002 -0.00012 0.00006 -0.00004 -0.00004 -0.00021 -0.00007 0.00000 -0.00003 -0.00026 -0.00003 0.00003 -0.00006 -0.00007 0.00011 0.00002 -0.00006 -0.00012 -0.00009 0.00002 0.00022 0.00003 -0.00009 0.00009 -0.00001 -0.00004 -0.00006 0.00010 -0.00011 0.00028 -0.00013 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0.00021 0.00004 0.00022 0.00030 0.00013 0.00053 0.00054 0.00063 0.00057 0.00059 0.00068 0.00064 0.00066 0.00075 0.00006 0.00009 -0.00003 -0.00003 -0.00012 0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00007 0.00005 -0.00003 0.00007 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00004 -0.00002 -0.00012 0.00014 0.00001 -0.00007 0.00001 -0.00004 -0.00013 -0.00005 -0.00006 0.00001 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00011 -0.00010 0.00000 -0.00009 0.00002 0.00000 0.00009 -0.00007 0.00005 -0.00006 0.00007 0.00003 0.00002 -0.00012 0.00006 -0.00004 0.00011 0.00004 0.00001 -0.00007 -0.00006 -0.00004 -0.00002 -0.00004 0.00003 0.00004 0.00004 -0.00010 0.00002 -0.00008 0.00007 0.00003 0.00007 -0.00011 0.00009 0.00004 0.00000 -0.00003 0.00000 0.00010 0.00007 -0.00003 -0.00002 -0.00006 -0.00008 -0.00004 0.00005 0.00013 -0.00009 0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00118 0.00002 -0.00116 0.00004 -0.00042 -0.00001 -0.00028 0.00013 -0.00002 0.00007 0.00011 0.00020 -0.00059 -0.00061 -0.00074 -0.00172 -0.00175 -0.00188 -0.00015 -0.00021 -0.00022 0.00106 0.00100 0.00099 0.00039 0.00026 0.00026 -0.00002 -0.00014 -0.00014 -0.00037 -0.00037 -0.00038 0.00008 0.00008 0.00008 0.00007 0.00000 -0.00007 0.00000 -0.00006 -0.00014 -0.00007 -0.00011 -0.00015 0.00000 -0.00004 -0.00008 -0.00029 -0.00027 -0.00019 -0.00023 -0.00021 -0.00014 -0.00023 -0.00021 -0.00013 -0.00022 -0.00023 -0.00015 -0.00017 -0.00017 -0.00009 -0.00016 -0.00016 -0.00008 0.00046 0.00037 0.00043 0.00047 0.00038 0.00045 0.00057 0.00048 0.00055 0.00013 0.00003 0.00007 0.00026 0.00016 0.00019 0.00014 0.00004 0.00008 -0.00044 -0.00038 -0.00044 -0.00048 -0.00043 -0.00048 -0.00036 -0.00031 -0.00036 0.00030 0.00041 -0.00026 0.00008 -0.00002 0.00004 0.00005 0.00024 0.00016 -0.00002 0.00001 -0.00001 -0.00007 -0.00004 -0.00002 0.00005 0.00000 0.00016 -0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00008 0.00000 -0.00002 -0.00005 0.00002 -0.00003 -0.00001 0.00005 -0.00002 0.00006 0.00004 0.00006 0.00001 0.00000 -0.00058 0.00075 -0.00001 -0.00020 0.00006 -0.00008 -0.00017 -0.00026 -0.00012 0.00001 -0.00001 -0.00032 -0.00004 0.00003 -0.00006 0.00004 0.00001 0.00001 -0.00015 -0.00010 -0.00009 0.00012 0.00015 0.00007 -0.00015 0.00016 0.00002 -0.00002 -0.00017 0.00016 -0.00015 0.00039 -0.00009 -0.00014 -0.00015 0.00012 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00017 -0.00002 0.00012 0.00006 0.00001 -0.00015 0.00012 -0.00004 0.00005 0.00002 0.00000 0.00014 0.00015 -0.00017 -0.00002 -0.00008 -0.00004 0.00011 0.00003 0.00006 -0.00009 0.00004 -0.00015 0.00019 -0.00017 0.00002 -0.00007 -0.00003 0.00005 -0.00166 0.00077 -0.00153 0.00089 -0.00086 0.00009 -0.00010 0.00085 -0.00080 -0.00008 -0.00017 0.00055 -0.00149 -0.00147 -0.00177 -0.00378 -0.00376 -0.00406 -0.00081 -0.00081 -0.00111 0.00163 0.00163 0.00134 0.00035 0.00031 0.00031 -0.00062 -0.00067 -0.00067 -0.00049 -0.00050 -0.00047 0.00051 0.00049 0.00053 0.00040 0.00040 0.00044 -0.00020 -0.00019 -0.00016 0.00038 0.00032 0.00044 0.00101 0.00096 0.00108 -0.00045 -0.00060 -0.00033 -0.00041 -0.00056 -0.00029 -0.00037 -0.00051 -0.00024 0.00020 0.00025 0.00030 0.00028 0.00033 0.00038 0.00036 0.00041 0.00046 0.00049 0.00032 0.00038 0.00058 0.00042 0.00047 0.00071 0.00054 0.00059 0.00009 0.00007 -0.00006 0.00038 0.00036 0.00023 0.00036 0.00034 0.00020 0.00009 0.00016 0.00020 0.00009 0.00016 0.00020 0.00028 0.00036 0.00039 3.40097 3.43046 3.43207 2.82569 2.81275 2.78716 2.77073 2.78769 2.76329 2.91164 2.10870 2.09584 2.11049 2.09364 2.92849 2.93250 2.09361 2.92960 2.92963 2.09192 2.09361 2.10801 2.08785 2.09391 2.11046 2.08834 2.09180 2.08865 2.08738 2.08752 2.09199 2.09015 2.09099 2.09105 2.08656 2.08857 2.09134 2.09154 1.72700 1.94512 1.51429 2.05634 2.15531 2.06684 1.99030 2.08299 2.04336 1.99742 2.10363 2.05611 1.84009 1.95687 1.91997 1.91638 1.94501 1.88625 1.82141 1.96915 1.92141 1.93372 1.93874 1.88017 1.95325 1.97273 1.84835 1.93747 1.87544 1.86967 1.95580 1.97086 1.82566 1.94059 1.86083 1.90241 1.91877 1.98065 1.91612 1.88099 1.87774 1.88639 1.92349 1.98203 1.91602 1.88002 1.88146 1.87756 1.93681 1.92754 1.92632 1.88785 1.89514 1.88891 1.93078 1.93421 1.92903 1.89422 1.89031 1.88388 1.92546 1.95412 1.92116 1.87513 1.89468 1.89164 1.93289 1.92972 1.94391 1.89188 1.88686 1.87661 -2.60451 0.64298 2.10743 -0.92826 -2.15161 1.59499 -0.21057 -2.74716 1.47891 -1.13294 -0.23758 -2.84944 1.13406 -1.06889 -3.11069 -2.10794 1.97229 -0.06950 -2.15624 1.91918 -0.14709 1.09186 -1.11591 3.10100 0.56888 -1.51575 2.66795 3.11994 1.03532 -1.06417 -2.70324 1.47208 -0.64081 1.06124 -1.04663 3.12367 0.58470 -1.51586 2.66641 -3.07137 1.11126 -0.98966 -2.67135 1.50085 -0.60157 1.01717 -1.09381 3.08696 -0.69246 1.43167 -2.76240 1.41881 -2.74024 -0.65112 -2.77499 -0.65086 1.43826 3.07118 -1.11857 0.96941 -0.98997 1.10347 -3.09173 1.04915 -3.14060 -1.05262 -0.92775 -3.02961 1.16582 -3.13910 1.04223 -1.04553 1.10144 -1.00042 -3.08818 3.05414 -1.14170 0.96360 -1.00498 1.08237 -3.09551 1.06656 -3.12928 -1.02398 -0.97578 -3.07314 1.12466 3.09156 0.99420 -1.09119 1.04517 -1.05219 -3.13758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.008090 0.001931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382133e-07 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 1 1 1 2 2 3 3 4 4 5 5 5 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 2 3 4 7 8 5 9 6 10 6 15 16 17 18 11 12 19 13 14 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.7996 1.8151 1.8163 1.4952 1.4885 1.4749 1.4662 1.4751 1.4622 1.5408 1.1159 1.1091 1.1169 1.1079 1.5497 1.5518 1.1079 1.5502 1.5503 1.107 1.1079 1.1155 1.1048 1.1081 1.1168 1.1051 1.1069 1.1053 1.1046 1.1047 1.107 1.106 1.1065 1.1065 1.1041 1.1052 1.1067 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 7 1 1 5 1 1 6 3 3 3 6 6 15 4 4 4 5 5 17 2 2 2 11 11 12 2 2 2 13 13 14 3 3 3 21 21 22 4 4 4 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 7 8 8 5 9 9 6 10 10 6 15 16 15 16 16 5 17 18 17 18 18 11 12 19 12 19 19 13 14 20 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 98.983 111.4043 86.7632 117.8306 123.4864 118.4256 114.0456 119.3616 117.083 114.4431 120.5296 117.825 105.4315 112.1182 110.0094 109.7984 111.4404 108.0735 104.3677 112.8299 110.094 110.787 111.0734 107.7213 111.9218 113.0199 105.9013 111.0101 107.4645 107.1148 112.0676 112.8997 104.6075 111.1959 106.6264 108.9931 109.9361 113.484 109.7877 107.7724 107.5855 108.0819 110.207 113.5714 109.7813 107.7103 107.7965 107.5757 110.9795 110.433 110.3723 108.1629 108.582 108.2269 110.6175 110.8133 110.5349 108.5321 108.3114 107.9406 110.3143 111.9613 110.0711 107.442 108.5549 108.3917 110.7356 110.575 111.3767 108.4007 108.1107 107.5187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 10 10 10 1 1 1 6 6 6 3 3 3 15 15 15 16 16 16 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 2 2 2 14 14 14 20 20 20 2 2 2 13 13 13 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 8 7 8 5 9 5 9 6 10 6 10 11 12 19 11 12 19 13 14 20 13 14 20 6 15 16 6 15 16 21 22 23 21 22 23 5 17 18 5 17 18 24 25 26 24 25 26 4 17 18 4 17 18 4 17 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -149.1326 36.7962 120.835 -53.2362 -123.2288 91.3807 -12.0592 -157.4497 84.7814 -64.9081 -13.6027 -163.2922 65.0623 -61.1589 -178.1282 -120.5593 113.2195 -3.7498 -123.4968 110.0076 -8.364 62.4651 -64.0305 177.5979 32.5739 -86.8641 152.8445 178.7954 59.3574 -60.934 -154.8562 84.3728 -36.6887 60.7754 -59.9955 178.9429 33.4777 -86.8755 152.7486 -175.9651 63.6817 -56.6942 -153.0787 85.974 -34.4923 58.2215 -62.7259 176.8079 -39.649 82.063 -158.2547 81.3157 -156.9723 -37.2899 -158.9741 -37.2621 82.4203 175.9541 -64.1038 55.5263 -56.7369 63.2051 -177.1647 60.0911 -179.9668 -60.3367 -53.1842 -173.6024 66.775 -179.8906 59.6913 -59.9313 63.0671 -57.351 -176.9736 174.984 -65.4184 55.2141 -57.6031 61.9945 -177.373 61.0888 -179.3137 -58.6811 -55.9128 -176.087 64.4269 177.1282 56.954 -62.5321 59.8678 -60.3064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.10086099999995 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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 0.74243 1.22697 0.95860 1.02193 1.01268 0.68990 1.82630 1.82960 1.83453 0.16775 0.16677 0.16503 0.50205 0.54684 0.61444 0.09276 0.26607 0.39947 1.15936 0.83081 0.81747 0.84581 0.94462 1.03712 1.07322 0.12845 0.28380 0.34248 1.15932 0.83088 0.81549 0.80379 0.96199 1.16056 0.93391 0.22585 0.39314 0.18275 1.15939 0.83081 0.82290 0.81272 1.10258 0.90519 1.02932 0.38156 0.09743 0.28449 1.17432 0.81415 0.73397 0.59576 0.87382 0.92629 0.84080 0.11489 0.24960 0.08748 1.17429 0.81412 0.73098 0.62951 0.85459 0.90052 0.89336 0.14322 0.18103 0.13868 1.17432 0.81412 0.73481 0.52189 0.84297 0.87660 0.88634 0.10368 0.07222 0.00060 1.17430 0.81410 0.73414 0.48935 0.88781 0.86307 0.86215 0.02123 0.01818 0.04739 1.17425 0.81435 0.73558 0.66859 0.91692 0.94092 0.83518 0.20611 0.21402 0.12651 1.17427 0.81432 0.73552 0.66707 0.93074 0.80527 0.95293 0.22056 0.09892 0.23944 1.17421 0.81425 0.72434 0.70223 0.92381 0.91092 0.89170 0.21434 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.10086099999995 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:38PNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s8;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.799556 0.000000 1.815102 2.748278 0.000000 1.816306 2.987150 2.494248 0.000000 2.766131 3.856355 1.474881 2.382805 0.000000 2.773442 3.702499 2.399718 1.475058 1.540787 0.000000 2.826058 1.495248 4.094712 4.109617 5.277163 5.068926 0.000000 2.899938 1.488457 3.102473 3.559517 3.958383 3.750221 2.563227 0.000000 2.837964 3.581332 1.466183 3.887598 2.508786 3.781742 4.701748 3.953495 0.000000 2.852217 3.597932 3.908625 1.462186 3.768524 2.515404 4.382549 4.155970 5.301588 0.000000 3.340843 2.523398 4.453998 4.987409 5.825371 5.960727 1.549701 3.665430 4.606536 5.476015 0.000000 3.322078 2.541362 4.957279 4.166678 5.917036 5.385523 1.551786 3.623113 5.777933 3.944347 2.556171 0.000000 4.010362 2.520395 3.891528 4.979395 4.917070 5.051964 3.128810 1.550194 4.240900 5.685603 3.788996 4.500088 0.000000 3.908149 2.532752 4.372705 4.050564 4.922999 4.256915 3.159673 1.550318 5.413822 4.137009 4.575407 3.712639 2.558211 0.000000 3.251149 4.660358 2.158651 2.812699 1.115870 2.187212 5.983076 4.974630 2.822024 4.148600 6.372870 6.510908 5.921109 5.951003 0.000000 3.692742 4.465850 2.127149 3.347789 1.109080 2.203037 5.939481 4.228546 2.797913 4.648324 6.499439 6.724160 4.973269 5.177145 1.800866 0.000000 3.268574 3.648471 2.851069 2.168310 2.200645 1.116860 5.040001 3.275052 4.216752 2.874759 6.106979 5.437948 4.559593 3.543299 3.093569 2.434706 0.000000 3.697777 4.754359 3.355122 2.127492 2.197526 1.107924 6.063119 4.811554 4.635886 2.778425 6.962504 6.213215 6.131664 5.155428 2.411025 2.711073 1.796710 0.000000 3.744500 2.090678 4.772367 4.884914 5.927717 5.678537 1.107894 2.520303 5.343107 5.082964 2.158597 2.155772 2.728742 2.832590 6.748102 6.447645 5.445072 6.696447 0.000000 2.799875 2.066906 2.441112 3.146329 3.043573 2.947233 3.440780 1.107016 3.410690 3.986501 4.410229 4.418148 2.147239 2.178549 4.121836 3.177626 2.422880 4.003627 3.581603 0.000000 3.747604 4.218791 2.117746 4.589906 2.793030 4.161915 5.409744 4.223751 1.107891 6.012035 5.378783 6.595971 4.272861 5.667100 3.202084 2.625146 4.411167 4.976939 5.888865 3.546038 0.000000 3.328012 4.424568 2.167371 4.260816 2.845191 4.207960 5.447305 4.975781 1.115491 5.681048 5.193953 6.380470 5.332080 6.397933 2.704387 3.227190 4.855475 4.882887 6.204303 4.426800 1.796160 0.000000 2.898222 3.274419 2.113566 4.346885 3.441461 4.509375 4.126868 3.794998 1.104843 5.647942 3.769170 5.336941 3.833251 5.324315 3.823098 3.783737 4.855630 5.455840 4.730438 3.550646 1.785424 1.797231 0.000000 3.753609 4.672630 4.585661 2.117792 4.122718 2.787936 5.484808 5.150901 5.969552 1.108058 6.535182 4.975690 6.684830 5.067358 4.307607 4.961547 3.245554 2.591531 6.187496 4.850210 6.641175 6.222911 6.449318 0.000000 3.359736 3.552064 4.335251 2.165965 4.243561 2.876078 4.289492 3.798227 5.766180 1.116845 5.603037 3.849392 5.342066 3.398427 4.835744 4.955161 2.791162 3.223036 4.769888 3.738400 6.363501 6.315217 6.050121 1.796680 0.000000 2.908340 3.641271 4.353889 2.110202 4.483959 3.444723 4.073695 4.507357 5.621638 1.105101 5.055206 3.333798 5.973693 4.519988 4.770653 5.455036 3.872663 3.763716 4.870955 4.557323 6.463274 5.935639 5.803630 1.788172 1.792758 0.000000 4.359696 3.481946 5.557478 5.930186 6.915413 6.978623 2.203466 4.535356 5.682860 6.250449 1.106945 2.790390 4.542869 5.237029 7.447314 7.599863 7.098778 7.959224 2.507488 5.384475 6.442371 6.228571 4.799810 7.304973 6.323535 5.705286 0.000000 2.982544 2.821532 4.194235 4.677033 5.527153 5.745778 2.195272 4.176140 4.288905 5.237702 1.105294 2.833420 4.511588 5.177372 5.897218 6.313862 6.092370 6.673380 3.085935 4.722254 5.209074 4.663795 3.518706 6.219799 5.582020 4.737205 1.791586 0.000000 3.659960 2.753673 4.331013 5.385244 5.779525 6.138172 2.193964 3.595154 4.208178 6.082010 1.104583 3.517127 3.315166 4.721090 6.371610 6.303527 6.224048 7.193487 2.498795 4.269691 4.827708 4.872843 3.239680 7.140271 6.184637 5.817522 1.795743 1.790396 0.000000 3.591225 2.763279 5.145975 3.974124 5.895925 5.108450 2.199006 3.512799 6.172586 3.466425 3.519286 1.104685 4.592284 3.177052 6.561210 6.657474 5.019126 5.861556 2.517313 4.264981 6.914673 6.835044 5.881075 4.461178 3.113895 2.980631 3.811199 3.838693 4.365276 0.000000 4.359448 3.492172 5.979482 5.261342 6.999619 6.492122 2.203267 4.483755 6.686482 4.957821 2.811850 1.107038 5.135453 4.467511 7.579104 7.795934 6.520765 7.310792 2.483543 5.378285 7.502571 7.272995 6.130180 5.945764 4.819344 4.255374 2.590636 3.204296 3.812024 1.795340 0.000000 2.994874 2.866260 4.779080 3.799648 5.669644 5.171576 2.198963 4.170085 5.594353 3.579001 2.809097 1.106031 5.166397 4.437865 6.091420 6.596387 5.444879 5.905550 3.085135 4.768718 6.527992 6.022457 5.231291 4.525816 3.785822 2.773400 3.130063 2.636163 3.832418 1.792032 1.789737 0.000000 4.867039 3.471202 4.495789 5.585647 5.300225 5.407042 4.160097 2.195102 4.850471 6.268950 4.888322 5.438910 1.106511 2.789841 6.361392 5.142689 4.735436 6.427054 3.655929 2.490999 4.655879 5.965370 4.588897 7.197072 5.811905 6.693202 5.602532 5.615728 4.381795 5.382003 6.067813 6.143724 0.000000 4.542636 2.853912 4.748339 5.639753 5.869352 5.918398 2.898703 2.215949 5.046360 6.181491 3.472093 4.248243 1.106504 2.850029 6.836930 6.019679 5.451428 6.999957 2.182549 3.091444 5.180944 6.091492 4.460288 7.236229 5.786484 6.308941 3.992834 4.391883 3.029525 4.421236 4.664473 5.062366 1.784012 0.000000 3.908993 2.745510 3.512796 5.106278 4.678519 5.142334 3.418493 2.190216 3.497634 6.033600 3.664888 4.913219 1.104140 3.515411 5.589082 4.703421 4.826140 6.235076 3.258320 2.470020 3.466926 4.569335 2.977145 7.012530 5.878930 6.298256 4.503583 4.250985 2.952929 5.194440 5.562775 5.420377 1.794725 1.792880 0.000000 3.742059 2.777456 4.383276 3.445877 4.699231 3.729752 3.476969 2.199594 5.625160 3.250703 4.973633 3.632815 3.521624 1.105192 5.653315 5.072484 3.051741 4.492592 3.413382 2.525177 5.977869 6.505335 5.678305 4.107608 2.381543 3.710697 5.652235 5.402083 5.297609 2.882032 4.482336 4.190167 3.795703 3.872422 4.362315 0.000000 4.789185 3.482910 4.927608 4.783214 5.316535 4.682335 4.181875 2.198670 5.912870 4.912197 5.520052 4.804702 2.788886 1.106684 6.400020 5.351860 3.776528 5.512955 3.729632 2.526364 5.971382 6.944188 5.899459 5.731002 4.099946 5.438007 6.176620 6.164849 5.523294 4.234874 5.509061 5.544178 2.562756 3.172374 3.793538 1.793981 0.000000 4.435805 2.852716 5.161996 4.783562 5.867855 5.212255 2.919119 2.208926 6.106457 4.701465 4.343579 3.337247 2.845761 1.106794 6.856617 6.193513 4.583730 6.109559 2.304673 3.109708 6.430854 7.081190 5.845169 5.679126 3.941201 4.860843 4.792527 5.093130 4.579456 2.808897 3.859580 4.258261 3.178328 2.691698 3.861227 1.790789 1.785261 0.000000 0.7173537 0.4910009 0.4471316 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 44916 LenC2= 8913 LenP2D= 28657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.71D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.567049812148 -899.675101900391 -0.108052088242 -899.962490701713 -0.287388801322 -899.972765781108 -0.010275079394 -899.980848355451 -0.008082574343 -899.981360676234 -0.000512320783 -899.981383642780 -0.000022966547 -899.981385566868 -0.000001924088 -899.981242962411 0.000142604458 -899.981244120910 -0.000001158500 -899.981244059753 0.000000061157 -899.981244193157 -0.000000133404 -899.981244198932 -0.000000005775 -899.981244199482 -0.000000000549 -899.981244199456 0.000000000026 -899.981244199454 0.000000000002 -899.981244199 16 8.975403575247e+02 -4.575123775491e+03 1.545498831540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329677. IVT= 136618 IEndB= 136618 NGot= 2818572288 MDV= 2632065200 LenX= 2632065200 LenY= 2632026343 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72601065e-01 1.93584346e-01 3.96653420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022205392 0.053277273 -0.082958258 -0.016619731 -0.030046978 0.016768484 0.041231492 0.001535668 -0.001324890 0.021656243 0.004682397 0.031099781 -0.004506503 -0.010705603 0.012184137 0.017272156 0.012071223 0.025196610 0.005714306 0.019741369 -0.010256727 0.010889251 -0.023283054 0.002069020 -0.005447111 -0.008583489 -0.006929909 -0.005092108 0.012411932 0.001365541 -0.012555926 0.010473046 -0.007177123 -0.034738351 0.021572189 0.005040414 -0.022450825 -0.071175769 0.014223558 -0.006256313 -0.011087987 0.006363817 0.007522198 0.006798634 -0.003602306 0.003704819 -0.007977729 0.002153236 -0.002744107 -0.009625638 -0.001774374 0.002869873 0.006972983 0.001097989 -0.000616071 -0.008582095 0.002042047 -0.001693679 0.012079125 0.006510962 0.003998227 -0.004806204 0.002651035 0.006295317 0.008639676 -0.006202261 -0.004046913 -0.000530240 -0.003147685 0.009056631 0.003580271 -0.005718994 0.000754362 0.000809185 0.006266783 -0.003428581 0.001139680 -0.004551542 -0.007504437 0.002317649 0.000323154 0.006466078 0.000951511 0.000287083 0.004342857 -0.003514664 -0.002641869 0.004570255 -0.005521704 0.003747295 -0.009131275 0.003910893 -0.000388277 0.010942411 -0.002452499 -0.000801811 -0.011713789 -0.009200145 0.009630852 0.005449145 0.009528750 -0.001849476 0.010290392 0.014393229 -0.007229807 -0.005566488 0.004787017 -0.000793919 0.003111698 -0.003856987 0.004683535 0.000179890 -0.000722914 -0.006356107 0.082958258 0.015714131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.079963277404 -900.079979283277 -0.000016005873 -900.079979238278 0.000000044999 -900.079979337905 -0.000000099627 -900.079979344583 -0.000000006678 -900.079979346519 -0.000000001935 -900.079979346691 -0.000000000173 -900.079979346716 -0.000000000025 -900.079979347 8 8.959805538566e+02 -4.457849225502e+03 1.487833875566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329677. IVT= 136618 IEndB= 136618 NGot= 2818572288 MDV= 2632065200 LenX= 2632065200 LenY= 2632026343 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= 19306 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 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 -76.374707 -13.980740 -13.977086 -13.971586 -9.923848 -9.919036 -9.918442 -9.917234 -9.909471 -9.908614 -9.874728 -9.874395 -9.873503 -9.872102 -6.346395 -4.563996 -4.563732 -4.557214 -0.843879 -0.801825 -0.785083 -0.699947 -0.673297 -0.654486 -0.609371 -0.604329 -0.602752 -0.595953 -0.532790 -0.516102 -0.514054 -0.463565 -0.433115 -0.425358 -0.419076 -0.401037 -0.381506 -0.376107 -0.374769 -0.371126 -0.367185 -0.361407 -0.348712 -0.346154 -0.342575 -0.329132 -0.326614 -0.325082 -0.312988 -0.311607 -0.302999 -0.301639 -0.293467 -0.285084 -0.282345 -0.271763 -0.233361 -0.170247 -0.156940 -0.149717 0.001043 0.049126 0.061314 0.071977 0.084953 0.090567 0.101132 0.108550 0.113751 0.117381 0.119633 0.126217 0.128305 0.132837 0.138342 0.145144 0.152006 0.156667 0.164855 0.169322 0.170867 0.176198 0.177524 0.182290 0.184793 0.186426 0.191332 0.194473 0.202556 0.206663 0.214148 0.216850 0.226399 0.230413 0.231339 0.233615 0.238386 0.241846 0.259025 0.263013 0.280730 0.297594 0.300878 0.314965 0.317037 0.328280 0.335642 0.340400 0.345289 0.350717 0.353369 0.362744 0.376143 0.381791 0.386354 0.402950 0.405297 0.430529 0.432235 0.436342 0.440323 0.458851 0.469653 0.478321 0.488476 0.507342 0.541348 0.552697 0.559299 0.576917 0.606437 0.644697 0.675790 0.683336 0.710277 0.734337 0.788586 0.805636 0.815972 0.853232 0.886799 0.888870 0.897044 0.925577 0.956486 0.968248 0.975706 0.985513 0.992224 1.000747 1.021929 1.047185 1.049354 1.056456 1.078285 1.082867 1.095793 1.109443 1.113198 1.118461 1.139366 1.144988 1.154707 1.163665 1.166613 1.179588 1.192388 1.201991 1.225395 1.238368 1.268927 1.285330 1.313767 1.340050 1.385580 1.421796 1.499324 1.548105 4.723203 4.800616 4.881000 6.411418 22.495118 22.516793 22.547425 22.554765 22.581897 22.636483 22.647203 22.655210 22.668521 22.677091 31.502305 31.509741 31.567427 166.791163 106.131814 22.049406 22.048937 22.049062 15.961488 15.959034 15.958683 15.960962 15.958729 15.958707 15.956659 15.956473 15.956714 15.956552 15.605536 14.670024 14.669999 14.679827 1.708508 1.709615 1.859346 1.392710 1.505245 1.552046 1.326749 1.605558 1.370226 1.540217 1.370045 1.576127 1.502670 1.488529 1.122013 1.080061 1.126437 1.169673 1.102846 1.070791 1.030668 1.046350 1.140316 1.236225 1.158366 1.055448 1.315635 1.010469 1.117803 1.177989 1.110314 1.262787 1.354416 1.284656 1.375881 1.247634 1.225013 1.312047 1.621422 1.724067 1.771770 1.742986 1.776237 1.792280 2.267285 1.168254 1.073183 1.096312 1.274673 1.270892 1.257873 1.025523 1.086974 1.305950 1.145965 1.094571 1.044827 1.109721 1.112613 1.107427 1.104666 1.250401 1.207749 1.276231 1.272644 1.009085 1.035622 1.274715 1.112805 1.242620 1.010742 1.272545 1.127043 1.375197 1.254481 1.350010 1.332389 1.367550 1.543770 1.371134 1.523372 1.426550 1.311245 1.677114 1.454941 1.487230 1.525983 1.571139 1.627871 1.763366 1.274230 1.491177 1.859732 2.185601 1.846005 2.213888 2.217181 2.071417 2.449709 2.220845 2.530141 2.728558 2.389764 2.126318 2.046832 2.452176 2.073302 2.023802 1.865842 2.054521 2.160172 1.955416 2.163867 2.358081 2.242831 2.332070 2.506434 2.410358 2.491572 2.562297 2.587573 2.870110 2.719477 3.002917 3.028551 2.892372 2.910967 2.922883 2.980519 2.973189 2.809636 2.760494 2.943779 2.751310 2.679145 2.603511 2.796920 2.740145 2.695390 2.630662 2.666232 2.615550 2.631490 2.739750 2.691138 2.672431 2.726490 2.784742 2.665250 2.767907 2.663555 2.817328 2.869013 2.687889 2.741614 2.827081 3.781004 3.003363 4.082950 3.483248 11.473721 11.469531 11.485030 25.504268 57.413424 57.401181 57.410518 57.391273 57.401877 57.383741 57.395358 57.372481 57.398245 57.378666 80.071361 80.072124 80.074017 431.510155 8.959805538566D+02 PT5399S 2017-07-19T05:29:24.000+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 35 36 37 38 P N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.935873 -0.463135 -0.467667 -0.426403 -0.411086 -0.460292 -0.027554 0.088286 -0.632436 -0.639035 -0.746398 -0.722980 -0.750436 -0.780089 0.220225 0.234772 0.259650 0.226222 0.240990 0.207339 0.227376 0.214331 0.240059 0.212339 0.229296 0.235562 0.206944 0.225432 0.235293 0.230285 0.203392 0.266761 0.196450 0.265368 0.252483 0.221784 0.219307 0.231692 0.00000 -9.91904 -9.91844 -9.91723 -9.90947 -9.90861 -9.87473 -9.87439 -9.87350 -9.87210 -6.34639 -4.56400 -4.56373 -4.55721 -0.84388 -0.80183 -0.78508 -0.69995 -0.67330 -0.65449 -0.60937 -0.60433 -0.60275 -0.59595 -0.53279 -0.51610 -0.51405 -0.46357 -0.43311 -0.42536 -0.41908 -0.40104 -0.38151 -0.37611 -0.37477 -0.37113 -0.36719 -0.36141 -0.34871 -0.34615 -0.34258 -0.32913 -0.32661 -0.32508 -0.31299 -0.31161 -0.30300 -0.30164 -0.29347 -0.28508 -0.28235 -0.27176 -0.23336 -0.17025 -0.15694 -0.14972 0.00104 0.04913 0.06131 0.07198 0.08495 0.09057 0.10113 0.10855 0.11375 0.11738 0.11963 0.12622 0.12831 0.13284 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74258 1.22675 0.96135 1.02117 1.04029 0.74374 1.82400 1.82861 1.82893 0.16854 0.16734 0.16706 0.46872 0.52595 0.53111 0.14124 0.31124 0.35831 1.15938 0.83102 0.80688 0.81650 0.92886 0.97734 1.10802 0.19591 0.27715 0.42924 1.15933 0.83110 0.81131 0.78513 0.96852 1.10411 0.95524 0.26173 0.41708 0.20957 1.15935 0.83105 0.81189 0.78716 1.00188 1.05760 0.96624 0.27240 0.30543 0.27282 1.17437 0.81424 0.73534 0.60853 0.84658 0.93498 0.83659 0.10873 0.18662 0.06785 1.17436 0.81422 0.73392 0.61846 0.84823 0.87815 0.89342 0.10936 0.15837 0.11371 1.17441 0.81420 0.73427 0.54108 0.79231 0.90139 0.87054 0.06242 0.08103 0.02184 1.17441 0.81416 0.73504 0.52158 0.94420 0.79133 0.83236 0.15232 -0.00607 0.01074 1.17429 0.81442 0.73409 0.67539 0.93937 0.91456 0.81955 0.21008 0.19775 0.11720 1.17428 0.81442 0.73298 0.68400 0.91058 0.89036 0.87420 0.19249 0.16816 0.15512 1.17428 0.81427 0.72655 0.69372 0.91695 0.92234 0.85970 0.21642 0.24009 0.12590 1.17428 0.81426 0.72649 0.69766 0.91048 0.87649 0.91119 0.20537 0.15470 0.21855 1.17428 0.81428 0.72676 0.68864 0.91206 0.87868 0.90744 0.22208 0.15785 0.20619 1.17428 0.81428 0.72642 0.69070 0.90413 0.91704 0.87714 0.20694 0.22486 0.15086 0.51281 0.28289 0.51358 0.27480 0.51337 0.28910 0.51380 0.26742 0.52013 0.28001 0.51508 0.24818 0.51216 0.26751 0.51070 0.28103 0.51174 0.26380 0.51188 0.26498 0.51122 0.29197 0.51225 0.26462 0.51036 0.28981 0.50951 0.26556 0.51106 0.26627 0.51161 0.26208 0.51036 0.28593 0.50997 0.27527 0.51026 0.28309 0.51195 0.28684 0.51082 0.26210 0.51176 0.26912 0.50999 0.28274 0.51162 0.28317 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 P N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.943044 -0.530302 -0.503108 -0.465821 -0.313831 -0.342204 0.006496 0.029930 -0.596705 -0.596603 -0.690218 -0.689478 -0.688265 -0.686644 0.204293 0.211619 0.197532 0.218785 0.199859 0.236745 0.220320 0.208265 0.224461 0.223140 0.196818 0.223132 0.199823 0.224936 0.222674 0.226311 0.203708 0.214752 0.206649 0.201207 0.227082 0.219119 0.207268 0.205213 0.00000 4.40264704e-02 -3.63956517e-01 2.97802254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1119 -0.9251 0.7569 1.2005 -91.6449 -98.2699 -95.1197 -2.0883 1.0830 2.1796 3.3666 -3.2584 -0.1082 -2.0883 1.0830 2.1796 -24.0271 -46.6215 2.8397 -12.1598 -17.7700 -0.6240 -2.0368 -13.6726 7.9441 3.8570 -2045.2734 -1211.2438 -1175.2348 -78.7967 -59.4458 -91.5706 -82.1340 -78.8863 -71.7550 -562.6257 -538.9394 -383.0164 -24.4521 -21.6145 -20.0561 0 -900.0799793 5.014E-9 3.265E-5 2.5029803,-2.4225332,-0.0804471,-1.5525931,0.8051743,1.6205067 C01 [X(C10H24N3P1)] 0.0440265 -0.3639565 0.2978023 @ 0.000019470 0.000134541 0.000109092 0.000005186 -0.000139252 -0.000083226 0.000020372 -0.000076260 0.000004973 -0.000041123 0.000003461 -0.000135705 0.000004928 0.000026041 -0.000024295 0.000029432 -0.000043393 0.000058835 -0.000010378 0.000007113 0.000054573 -0.000012233 0.000111988 0.000038003 -0.000006470 0.000002872 -0.000001685 -0.000016577 0.000016588 0.000054365 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0.000000200 -0.000002197 0.000001448 0.000006365 0.000002990 193.10086099999995 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:38PNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s8;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000144105 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H24N3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.10086099999995 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:38PNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s8;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2250.inp" -scrdir="/scratch/" chk=000144105-Freq.chk nprocshared=8 mem=21GB #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 000144105 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 31 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000082 0.074427 0.028070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.132725e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.9548075993 196 444 196 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 38 38 38 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 0 193.10086099999995 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:38PNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s8;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.799555 0.000000 1.815103 2.748278 0.000000 1.816307 2.987150 2.494248 0.000000 2.766131 3.856355 1.474881 2.382806 0.000000 2.773441 3.702499 2.399717 1.475057 1.540787 0.000000 2.826057 1.495249 4.094713 4.109617 5.277164 5.068926 0.000000 2.899938 1.488457 3.102473 3.559517 3.958383 3.750221 2.563228 0.000000 2.837964 3.581331 1.466183 3.887599 2.508786 3.781742 4.701748 3.953495 0.000000 2.852217 3.597932 3.908625 1.462185 3.768524 2.515404 4.382550 4.155971 5.301589 0.000000 3.340843 2.523397 4.453998 4.987408 5.825371 5.960726 1.549700 3.665430 4.606535 5.476015 0.000000 3.322078 2.541362 4.957280 4.166678 5.917037 5.385523 1.551786 3.623114 5.777933 3.944348 2.556170 0.000000 4.010362 2.520395 3.891529 4.979395 4.917071 5.051963 3.128809 1.550194 4.240901 5.685603 3.788996 4.500087 0.000000 3.908149 2.532753 4.372706 4.050565 4.923000 4.256915 3.159673 1.550318 5.413822 4.137010 4.575406 3.712639 2.558211 0.000000 3.251150 4.660358 2.158650 2.812700 1.115870 2.187212 5.983076 4.974630 2.822024 4.148600 6.372870 6.510908 5.921109 5.951003 0.000000 3.692743 4.465850 2.127148 3.347789 1.109080 2.203036 5.939481 4.228546 2.797914 4.648324 6.499439 6.724161 4.973269 5.177145 1.800866 0.000000 3.268574 3.648472 2.851069 2.168311 2.200645 1.116860 5.040003 3.275052 4.216752 2.874760 6.106979 5.437949 4.559593 3.543300 3.093569 2.434705 0.000000 3.697777 4.754359 3.355121 2.127492 2.197526 1.107924 6.063119 4.811554 4.635886 2.778425 6.962503 6.213215 6.131664 5.155428 2.411024 2.711072 1.796710 0.000000 3.744499 2.090678 4.772367 4.884914 5.927717 5.678537 1.107894 2.520303 5.343107 5.082965 2.158596 2.155772 2.728742 2.832590 6.748102 6.447645 5.445073 6.696447 0.000000 2.799875 2.066907 2.441112 3.146329 3.043573 2.947233 3.440782 1.107016 3.410690 3.986502 4.410229 4.418149 2.147239 2.178549 4.121837 3.177626 2.422880 4.003626 3.581604 0.000000 3.747604 4.218790 2.117746 4.589906 2.793029 4.161915 5.409743 4.223750 1.107891 6.012035 5.378783 6.595971 4.272861 5.667100 3.202084 2.625146 4.411167 4.976938 5.888865 3.546037 0.000000 3.328013 4.424568 2.167371 4.260817 2.845192 4.207960 5.447306 4.975781 1.115491 5.681048 5.193953 6.380471 5.332081 6.397934 2.704388 3.227191 4.855476 4.882887 6.204303 4.426800 1.796161 0.000000 2.898222 3.274419 2.113566 4.346886 3.441461 4.509375 4.126868 3.794998 1.104843 5.647943 3.769170 5.336941 3.833251 5.324315 3.823098 3.783738 4.855630 5.455840 4.730439 3.550646 1.785425 1.797231 0.000000 3.753609 4.672630 4.585660 2.117791 4.122718 2.787936 5.484808 5.150901 5.969552 1.108057 6.535181 4.975690 6.684830 5.067358 4.307607 4.961547 3.245554 2.591532 6.187495 4.850210 6.641174 6.222911 6.449317 0.000000 3.359735 3.552064 4.335251 2.165965 4.243561 2.876078 4.289493 3.798227 5.766180 1.116845 5.603037 3.849392 5.342066 3.398428 4.835744 4.955161 2.791162 3.223036 4.769888 3.738400 6.363501 6.315217 6.050121 1.796680 0.000000 2.908340 3.641271 4.353889 2.110202 4.483959 3.444723 4.073695 4.507357 5.621638 1.105102 5.055205 3.333798 5.973692 4.519988 4.770653 5.455036 3.872664 3.763717 4.870955 4.557323 6.463274 5.935639 5.803629 1.788172 1.792759 0.000000 4.359696 3.481946 5.557478 5.930186 6.915413 6.978623 2.203465 4.535357 5.682859 6.250449 1.106945 2.790389 4.542869 5.237029 7.447314 7.599863 7.098778 7.959224 2.507488 5.384475 6.442371 6.228571 4.799810 7.304973 6.323535 5.705285 0.000000 2.982544 2.821532 4.194236 4.677034 5.527154 5.745778 2.195272 4.176141 4.288905 5.237703 1.105294 2.833420 4.511588 5.177373 5.897218 6.313862 6.092371 6.673381 3.085936 4.722255 5.209074 4.663795 3.518707 6.219799 5.582020 4.737205 1.791586 0.000000 3.659961 2.753673 4.331014 5.385245 5.779525 6.138172 2.193964 3.595155 4.208178 6.082011 1.104583 3.517127 3.315166 4.721090 6.371610 6.303527 6.224049 7.193487 2.498796 4.269692 4.827708 4.872844 3.239680 7.140271 6.184637 5.817522 1.795743 1.790397 0.000000 3.591224 2.763278 5.145974 3.974123 5.895925 5.108449 2.199006 3.512799 6.172585 3.466425 3.519286 1.104685 4.592284 3.177052 6.561209 6.657473 5.019127 5.861555 2.517312 4.264981 6.914672 6.835044 5.881075 4.461177 3.113895 2.980630 3.811198 3.838693 4.365276 0.000000 4.359447 3.492172 5.979482 5.261342 6.999619 6.492121 2.203266 4.483756 6.686483 4.957822 2.811850 1.107038 5.135453 4.467512 7.579105 7.795934 6.520766 7.310793 2.483542 5.378286 7.502571 7.272996 6.130180 5.945764 4.819345 4.255374 2.590636 3.204296 3.812024 1.795340 0.000000 2.994874 2.866260 4.779080 3.799647 5.669644 5.171576 2.198963 4.170086 5.594353 3.579002 2.809097 1.106031 5.166397 4.437865 6.091420 6.596387 5.444880 5.905550 3.085135 4.768719 6.527991 6.022457 5.231291 4.525816 3.785823 2.773400 3.130062 2.636163 3.832419 1.792032 1.789737 0.000000 4.867039 3.471202 4.495790 5.585647 5.300226 5.407042 4.160097 2.195102 4.850471 6.268951 4.888321 5.438911 1.106511 2.789841 6.361392 5.142689 4.735436 6.427054 3.655930 2.490999 4.655879 5.965371 4.588897 7.197072 5.811906 6.693202 5.602532 5.615728 4.381795 5.382003 6.067814 6.143725 0.000000 4.542635 2.853912 4.748339 5.639753 5.869352 5.918397 2.898703 2.215949 5.046359 6.181491 3.472092 4.248243 1.106504 2.850029 6.836930 6.019679 5.451428 6.999957 2.182549 3.091444 5.180943 6.091492 4.460288 7.236228 5.786484 6.308941 3.992834 4.391883 3.029524 4.421235 4.664473 5.062366 1.784012 0.000000 3.908992 2.745510 3.512796 5.106278 4.678519 5.142334 3.418493 2.190216 3.497633 6.033601 3.664888 4.913219 1.104141 3.515411 5.589082 4.703421 4.826140 6.235075 3.258320 2.470020 3.466925 4.569335 2.977145 7.012530 5.878930 6.298256 4.503583 4.250984 2.952929 5.194440 5.562775 5.420376 1.794726 1.792880 0.000000 3.742059 2.777456 4.383276 3.445878 4.699232 3.729752 3.476970 2.199595 5.625160 3.250704 4.973632 3.632816 3.521624 1.105193 5.653315 5.072484 3.051742 4.492593 3.413383 2.525177 5.977869 6.505335 5.678305 4.107608 2.381543 3.710697 5.652235 5.402084 5.297610 2.882032 4.482336 4.190168 3.795703 3.872422 4.362315 0.000000 4.789184 3.482910 4.927608 4.783214 5.316535 4.682335 4.181875 2.198669 5.912870 4.912197 5.520051 4.804701 2.788885 1.106683 6.400020 5.351860 3.776528 5.512955 3.729632 2.526364 5.971381 6.944188 5.899459 5.731001 4.099945 5.438007 6.176619 6.164849 5.523294 4.234874 5.509061 5.544178 2.562756 3.172374 3.793538 1.793980 0.000000 4.435805 2.852717 5.161996 4.783562 5.867856 5.212255 2.919120 2.208927 6.106457 4.701465 4.343579 3.337248 2.845761 1.106794 6.856618 6.193513 4.583730 6.109559 2.304674 3.109709 6.430854 7.081191 5.845170 5.679126 3.941201 4.860843 4.792528 5.093130 4.579457 2.808898 3.859581 4.258262 3.178328 2.691698 3.861228 1.790789 1.785260 0.000000 C10H24N3P 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 0 193.10086099999995 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:38PNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s8;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7173537 0.4910009 0.4471315 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= 44916 LenC2= 8913 LenP2D= 28657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.71D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.670705506556 -899.744700578831 -0.073995072275 -900.037298917854 -0.292598339023 -900.057827058818 -0.020528140964 -900.076394800560 -0.018567741742 -900.079597924756 -0.003203124196 -900.079672658675 -0.000074733919 -900.079686028542 -0.000013369867 -900.079970981790 -0.000284953248 -900.079970699368 0.000000282422 -900.079971573428 -0.000000874060 -900.079971666652 -0.000000093224 -900.079971680865 -0.000000014214 -900.079971681507 -0.000000000642 -900.079971681588 -0.000000000081 -900.079971681616 -0.000000000028 -900.079971681621 -0.000000000005 -900.079971682 17 8.959806146193e+02 -4.457850122159e+03 1.487834728258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330009. IVT= 136950 IEndB= 136950 NGot= 2818572288 MDV= 2632064868 LenX= 2632064868 LenY= 2632026011 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204042. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.03D+02 4.27D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 2.59D+01 1.15D+00. 114 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 4.67D-02 2.46D-02. 114 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 8.51D-06 2.31D-04. 47 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 3.99D-10 2.03D-06. 3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 1.53D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 506 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.653 -0.283 151.950 1.929 1.110 137.946 281.329 2.386 245.935 -0.115 -3.440 229.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1959.700S 2017-07-19T05:33:41.000+02:00 -76.37469 -13.98072 -13.97708 -13.97159 -9.92384 -9.91903 -9.91843 -9.91723 -9.90947 -9.90861 -9.87472 -9.87438 -9.87349 -9.87210 -6.34638 -4.56398 -4.56372 -4.55720 -0.84387 -0.80182 -0.78507 -0.69994 -0.67329 -0.65448 -0.60937 -0.60433 -0.60275 -0.59595 -0.53278 -0.51610 -0.51405 -0.46356 -0.43311 -0.42535 -0.41907 -0.40103 -0.38150 -0.37610 -0.37476 -0.37112 -0.36718 -0.36140 -0.34871 -0.34615 -0.34257 -0.32912 -0.32661 -0.32507 -0.31298 -0.31160 -0.30299 -0.30163 -0.29346 -0.28508 -0.28234 -0.27176 -0.23334 -0.17024 -0.15693 -0.14970 0.00105 0.04922 0.06131 0.07200 0.08496 0.09058 0.10114 0.10856 0.11375 0.11738 0.11965 0.12623 0.12831 0.13284 0.13835 0.14515 0.15202 0.15668 0.16486 0.16932 0.17087 0.17621 0.17754 0.18229 0.18479 0.18643 0.19134 0.19447 0.20256 0.20668 0.21415 0.21685 0.22641 0.23041 0.23135 0.23362 0.23840 0.24185 0.25904 0.26303 0.28077 0.29760 0.30089 0.31498 0.31707 0.32827 0.33566 0.34041 0.34529 0.35072 0.35337 0.36274 0.37617 0.38181 0.38636 0.40296 0.40531 0.43053 0.43225 0.43634 0.44032 0.45885 0.46966 0.47840 0.48846 0.50738 0.54134 0.55270 0.55938 0.57698 0.60650 0.64468 0.67577 0.68333 0.71023 0.73437 0.78861 0.80568 0.81594 0.85324 0.88681 0.88888 0.89705 0.92558 0.95648 0.96824 0.97571 0.98552 0.99222 1.00075 1.02194 1.04721 1.04937 1.05647 1.07828 1.08288 1.09580 1.10945 1.11321 1.11846 1.13936 1.14500 1.15470 1.16367 1.16662 1.17961 1.19239 1.20201 1.22540 1.23837 1.26892 1.28534 1.31377 1.34006 1.38558 1.42180 1.49935 1.54811 4.72323 4.80061 4.88105 6.41142 22.49513 22.51680 22.54743 22.55477 22.58190 22.63649 22.64721 22.65522 22.66853 22.67710 31.50232 31.50975 31.56743 166.79118 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 P N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.943019 -0.530103 -0.503408 -0.465866 -0.313681 -0.342276 0.006353 0.030057 -0.596627 -0.596578 -0.690127 -0.689449 -0.688297 -0.686806 0.204292 0.211650 0.197535 0.218769 0.199876 0.236771 0.220341 0.208253 0.224441 0.223117 0.196802 0.223123 0.199809 0.224931 0.222662 0.226314 0.203694 0.214749 0.206651 0.201216 0.227074 0.219180 0.207295 0.205242 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 P N N N C C C C C C C C C C 0.943019 -0.530103 -0.503408 -0.465866 0.102261 0.074028 0.206230 0.266828 0.056409 0.046463 -0.042725 -0.044691 -0.053355 -0.055089 0.00000 3.48401814e-02 -8.26733077e-02 4.63329624e-01 1.72652557e+02 -2.83164994e-01 1.51950219e+02 1.92926312e+00 1.11047068e+00 1.37945827e+02 -9.5121 -0.0018 -0.0009 0.0007 1.5047 12.3840 32.1396 42.1447 63.3943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9148 41.8067 63.3908 78.3661 91.5761 109.5852 124.5356 163.4997 173.4700 183.0981 201.8990 211.9266 214.5538 225.6265 237.0354 250.9026 257.1935 270.7155 286.4241 323.3132 346.5627 355.4145 387.6249 443.6495 475.4681 485.5299 492.2709 551.3412 581.9926 592.3967 618.4574 834.4118 844.2681 845.8404 902.7896 906.6051 909.2946 924.0451 927.2562 931.7998 1001.6135 1017.5989 1034.7050 1072.3856 1107.3336 1119.2039 1122.6157 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