Gaussian 09 GINC-KIMIK2063 CBGUSER 000100139 EM64L-G09RevD.01 26-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 162.12379999999996 0 1 AuxInfo=1/0/N:10,9,12,7,8,4,13,5,6,3,11,2,1/E:(4,5)(8,9)/CRV:11.3,13.1/rA:32O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s3;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8556.inp" -scrdir="/scratch/" chk=000100139.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100139 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 11 3 5 6 4 11 14 9 15 16 7 17 18 8 19 20 10 21 22 10 23 24 12 25 26 27 28 13 13 29 30 31 32 1.2316 1.4627 1.4696 1.4696 1.5295 1.5177 1.0986 1.5286 1.0926 1.1002 1.5294 1.0979 1.0927 1.5296 1.0942 1.0981 1.5245 1.0959 1.0976 1.5243 1.0976 1.0959 1.5259 1.0963 1.096 1.0954 1.097 1.5155 1.5217 1.0957 1.0973 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 11 3 3 3 9 9 15 2 2 2 7 7 17 2 2 2 8 8 19 5 5 5 10 10 21 6 6 6 10 10 23 4 4 4 12 12 25 7 7 7 8 8 27 1 1 3 9 9 9 13 13 29 11 11 11 12 12 31 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 5 6 6 4 11 14 11 14 14 9 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 8 27 28 27 28 28 3 13 13 13 29 30 29 30 30 12 31 32 31 32 32 110.4681 110.4749 111.1865 112.0777 106.8529 110.9443 110.6747 108.3024 107.9193 113.0786 114.2177 107.1514 110.7226 107.0019 103.9191 111.1464 111.096 112.1021 109.7724 104.6999 107.7827 111.1541 112.3114 111.0272 104.8774 109.5971 107.6338 111.3373 109.8009 109.6031 109.6419 109.4099 106.9451 111.3135 109.598 109.7903 109.4373 109.6389 106.9621 110.654 110.3262 109.3901 110.1543 109.269 106.9661 110.4614 110.1051 109.4888 110.1025 109.4953 107.123 121.2675 121.1032 117.413 111.7874 109.7175 109.1746 109.6306 109.4289 106.9799 111.1062 108.3043 108.9082 110.8419 109.6702 107.9282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 11 11 11 14 14 14 2 2 4 4 14 14 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 3 3 3 9 9 9 29 29 29 30 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 4 11 14 4 11 14 7 17 18 7 17 18 8 19 20 8 19 20 9 15 16 9 15 16 9 15 16 1 13 1 13 1 13 12 25 26 12 25 26 12 25 26 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 58.6018 179.9987 -62.6031 -177.9532 -56.5562 60.842 -178.0135 59.4398 -61.2225 58.9545 -63.5921 175.7455 177.9987 60.8453 -59.7222 -58.9732 -176.1266 63.3059 69.8589 -57.9766 -172.4868 -49.3143 -177.1498 68.34 -167.4262 64.7383 -49.7719 98.498 -76.2151 -139.2207 46.0662 -20.8753 164.4116 56.2713 -65.8897 176.7055 -174.0907 63.7482 -53.6565 -61.4704 176.3685 58.9638 -55.7954 -177.4097 65.3931 67.5128 -54.1015 -171.2987 -177.0304 61.3553 -55.842 55.8208 -65.383 177.4082 177.4209 56.2171 -60.9917 -67.2831 171.513 54.3043 52.3198 174.1383 -68.3372 174.0265 -64.155 53.3695 -68.9814 52.8371 170.3616 -52.3201 -174.1402 68.3329 68.9776 -52.8425 -170.3693 -173.9957 64.1843 -53.3426 -57.3527 -179.1955 63.8633 64.9091 -56.9338 -173.875 -177.8591 60.298 -56.6432 137.3489 -100.687 16.4445 -47.9288 74.0353 -168.8331 52.2346 -68.2406 172.6895 174.1275 53.6522 -65.4177 -68.8339 170.6909 51.621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6512 LenP2D= 22356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.38D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00560 0.00636 0.00659 0.00706 0.00926 0.01011 0.01795 0.01926 0.02308 0.02464 0.03226 0.03489 0.04045 0.04106 0.04366 0.04404 0.04560 0.04819 0.04931 0.04980 0.05051 0.05072 0.05586 0.05669 0.05907 0.05933 0.06129 0.06389 0.06783 0.06997 0.07276 0.07888 0.07980 0.08054 0.08113 0.08157 0.08280 0.08346 0.08546 0.08657 0.09085 0.09242 0.09332 0.10328 0.11994 0.12076 0.12488 0.13917 0.15133 0.15554 0.16884 0.17453 0.21411 0.21747 0.24335 0.24950 0.27645 0.28158 0.28306 0.28618 0.29071 0.29208 0.29460 0.29883 0.30386 0.31450 0.33379 0.33718 0.33870 0.33907 0.33949 0.33976 0.33980 0.34036 0.34051 0.34127 0.34129 0.34138 0.34149 0.34197 0.34208 0.34280 0.34371 0.34508 0.34556 0.34820 0.36564 0.41123 0.88414 RFO step: Lambda=-6.25032508D-07. 1 2 3 0.00152004 0.00000131 0.00000000 0.00000259 0.00000239 0.00000239 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.38127 2.82614 2.81200 2.81973 2.94725 2.91911 2.11372 2.92193 2.08853 2.09576 2.91738 2.12121 2.08521 2.91033 2.08937 2.11959 2.91864 2.09225 2.09319 2.91928 2.09304 2.09156 2.92360 2.09098 2.09199 2.09066 2.09737 2.87651 2.95104 2.09051 2.09478 2.09140 2.08491 1.97958 1.92864 1.93148 1.97484 1.91744 1.94549 1.83849 1.90607 1.87608 1.94938 1.92950 1.87497 1.94263 1.91191 1.85156 1.94020 1.93498 1.90421 1.90715 1.90224 1.87359 1.94708 1.89690 1.93039 1.91666 1.90951 1.86131 1.94184 1.90434 1.89570 1.93298 1.91027 1.87721 1.93220 1.90071 1.90663 1.91205 1.93349 1.87767 1.93561 1.90737 1.91675 1.90884 1.91733 1.87695 1.91402 1.93002 1.90967 1.93301 1.90882 1.86762 2.12660 2.15322 1.99982 1.94454 1.92953 1.91261 1.90596 1.90088 1.86854 1.91000 1.89122 1.91240 1.88947 1.94526 1.91458 0.99026 3.03941 -1.16609 -3.11244 -1.06329 1.01439 -3.08534 1.07274 -0.98704 1.01889 -1.10621 3.11719 3.04679 0.93100 -1.10675 -1.02882 3.13858 1.10083 1.06071 -1.11260 -3.12552 -1.03416 3.07571 1.06279 -3.04459 1.06528 -0.94763 2.15351 -1.07562 -1.99731 1.05675 0.03372 3.08777 1.02497 -1.08069 -3.13573 -3.09226 1.08526 -0.96978 -1.05017 3.12735 1.07231 -0.98777 -3.12564 1.11599 1.15347 -0.98440 -3.02596 -3.08723 1.05808 -0.98348 0.99565 -1.10756 3.12940 3.09991 0.99669 -1.04953 -1.14599 3.03399 0.98776 0.94069 3.07735 -1.15297 3.06195 -1.08458 0.96829 -1.15447 0.98219 3.03506 -0.94087 -3.07575 1.15330 1.15558 -0.97930 -3.03343 -3.05884 1.08947 -0.96466 -0.93862 -3.06141 1.16627 1.16617 -0.95662 -3.01212 -3.06077 1.09963 -0.95587 2.03664 -2.18968 -0.10116 -1.01590 1.04096 3.12947 0.91471 -1.14325 3.03278 3.05113 0.99317 -1.11398 -1.19705 3.02817 0.92102 0.00009 -0.00020 -0.00008 -0.00010 -0.00006 0.00006 -0.00002 0.00006 0.00007 -0.00011 -0.00001 0.00004 0.00005 0.00000 0.00001 0.00001 -0.00006 0.00001 -0.00001 -0.00006 -0.00002 0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00004 0.00002 0.00003 -0.00004 0.00004 0.00005 -0.00001 -0.00011 0.00007 0.00004 -0.00009 0.00007 -0.00005 0.00001 0.00007 0.00000 0.00000 -0.00005 0.00000 0.00005 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00006 -0.00002 0.00003 0.00001 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00007 0.00003 -0.00002 0.00007 -0.00001 -0.00005 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00006 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 0.00004 0.00000 0.00000 0.00001 0.00007 0.00005 0.00005 0.00000 -0.00002 -0.00002 0.00008 0.00005 0.00006 0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00003 -0.00006 0.00006 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00007 0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00012 0.00000 0.00005 -0.00019 0.00001 -0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00027 -0.00001 0.00000 0.00012 0.00002 -0.00044 0.00011 -0.00004 -0.00035 -0.00005 -0.00021 0.00038 0.00018 0.00009 -0.00006 -0.00007 0.00003 0.00001 0.00004 0.00005 -0.00012 -0.00001 -0.00007 0.00002 0.00018 0.00000 -0.00014 0.00009 -0.00002 0.00012 -0.00001 -0.00003 -0.00005 -0.00004 0.00001 0.00006 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00006 0.00000 -0.00003 -0.00008 0.00008 -0.00005 0.00001 0.00008 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00015 0.00017 0.00007 -0.00005 -0.00001 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0.00007 0.00013 -0.00030 -0.00001 0.00014 0.00005 0.00006 0.00005 0.00002 -0.00020 0.00005 -0.00003 -0.00026 -0.00003 0.00009 -0.00023 -0.00009 0.00006 0.00000 -0.00010 0.00015 0.00033 -0.00008 0.00012 0.00006 -0.00002 0.00002 0.00031 0.00001 0.00001 0.00024 -0.00054 0.00019 0.00043 -0.00031 -0.00012 -0.00030 -0.00014 0.00028 0.00008 0.00019 0.00032 0.00013 0.00009 -0.00023 -0.00015 -0.00019 0.00009 0.00004 0.00023 -0.00019 -0.00001 -0.00018 0.00009 -0.00050 0.00015 0.00031 -0.00011 0.00007 0.00036 0.00012 -0.00069 -0.00010 0.00024 0.00006 0.00008 -0.00057 0.00049 -0.00017 0.00010 0.00006 -0.00022 -0.00006 0.00014 -0.00018 0.00020 0.00014 -0.00006 -0.00047 0.00048 -0.00024 0.00077 -0.00009 -0.00032 -0.00012 0.00001 -0.00032 0.00038 0.00003 -0.00039 0.00016 0.00014 0.00106 0.00147 0.00090 0.00134 0.00175 0.00118 -0.00001 -0.00002 0.00008 -0.00045 -0.00047 -0.00037 0.00035 0.00051 0.00056 0.00062 0.00078 0.00084 0.00111 0.00105 0.00105 0.00068 0.00062 0.00063 0.00074 0.00068 0.00069 -0.00037 -0.00104 -0.00010 -0.00077 0.00034 -0.00033 0.00048 0.00101 0.00099 0.00022 0.00075 0.00073 0.00067 0.00120 0.00118 0.00017 0.00006 0.00018 0.00038 0.00028 0.00039 -0.00006 -0.00016 -0.00005 -0.00016 -0.00034 -0.00009 -0.00018 -0.00035 -0.00011 -0.00051 -0.00068 -0.00044 -0.00021 -0.00063 -0.00041 -0.00058 -0.00100 -0.00078 -0.00037 -0.00079 -0.00057 0.00009 0.00044 0.00025 0.00041 0.00075 0.00057 0.00056 0.00091 0.00072 -0.00108 -0.00104 -0.00146 -0.00186 -0.00181 -0.00224 -0.00182 -0.00178 -0.00220 -0.00026 -0.00069 -0.00027 0.00040 -0.00003 0.00039 0.00044 0.00039 0.00037 0.00103 0.00098 0.00096 0.00079 0.00074 0.00072 0.00010 -0.00028 -0.00015 -0.00033 -0.00030 0.00029 -0.00001 0.00009 0.00016 -0.00030 -0.00004 0.00014 0.00009 0.00003 0.00002 0.00003 -0.00019 0.00004 -0.00003 -0.00025 -0.00003 0.00008 -0.00023 -0.00010 0.00002 -0.00001 -0.00011 0.00015 0.00006 -0.00010 0.00012 0.00017 -0.00001 -0.00042 0.00043 -0.00003 -0.00034 0.00019 -0.00075 0.00058 0.00061 -0.00022 -0.00017 -0.00037 -0.00010 0.00030 0.00012 0.00024 0.00021 0.00012 0.00002 -0.00021 0.00004 -0.00019 -0.00004 0.00013 0.00021 -0.00007 -0.00002 -0.00021 0.00004 -0.00054 0.00016 0.00037 -0.00011 0.00009 0.00034 0.00009 -0.00068 -0.00013 0.00030 0.00006 0.00006 -0.00065 0.00056 -0.00023 0.00011 0.00014 -0.00021 -0.00006 0.00012 -0.00016 0.00018 0.00014 -0.00009 -0.00061 0.00067 -0.00017 0.00072 -0.00010 -0.00038 -0.00006 -0.00001 0.00045 -0.00005 -0.00015 -0.00035 0.00029 -0.00020 0.00011 0.00075 0.00013 0.00009 0.00073 0.00011 0.00010 0.00014 0.00029 -0.00013 -0.00009 0.00006 0.00060 0.00063 0.00068 0.00035 0.00039 0.00044 0.00109 0.00110 0.00107 0.00067 0.00068 0.00065 0.00034 0.00035 0.00032 -0.00162 -0.00203 -0.00157 -0.00198 -0.00069 -0.00110 0.00085 0.00152 0.00141 0.00047 0.00114 0.00102 0.00101 0.00168 0.00157 0.00001 -0.00011 -0.00001 0.00015 0.00003 0.00014 -0.00017 -0.00029 -0.00019 -0.00008 -0.00019 0.00006 0.00001 -0.00010 0.00015 -0.00029 -0.00041 -0.00015 -0.00017 -0.00055 -0.00034 -0.00058 -0.00096 -0.00075 -0.00032 -0.00069 -0.00048 0.00007 0.00039 0.00020 0.00032 0.00064 0.00045 0.00050 0.00082 0.00063 -0.00088 -0.00078 -0.00113 -0.00181 -0.00170 -0.00206 -0.00171 -0.00160 -0.00196 0.00166 0.00147 0.00111 0.00205 0.00185 0.00149 -0.00056 -0.00055 -0.00025 -0.00003 -0.00002 0.00028 -0.00028 -0.00028 0.00002 2.38137 2.82586 2.81185 2.81940 2.94695 2.91941 2.11371 2.92202 2.08869 2.09545 2.91734 2.12134 2.08529 2.91037 2.08939 2.11962 2.91845 2.09229 2.09316 2.91903 2.09301 2.09164 2.92337 2.09087 2.09201 2.09065 2.09725 2.87666 2.95110 2.09041 2.09490 2.09157 2.08490 1.97917 1.92907 1.93145 1.97451 1.91763 1.94474 1.83907 1.90668 1.87586 1.94920 1.92913 1.87486 1.94293 1.91203 1.85180 1.94041 1.93510 1.90423 1.90693 1.90227 1.87340 1.94703 1.89703 1.93059 1.91659 1.90948 1.86110 1.94188 1.90379 1.89586 1.93335 1.91015 1.87730 1.93254 1.90081 1.90595 1.91192 1.93379 1.87774 1.93567 1.90671 1.91732 1.90861 1.91744 1.87709 1.91381 1.92996 1.90979 1.93285 1.90900 1.86776 2.12650 2.15261 2.00049 1.94437 1.93025 1.91251 1.90558 1.90082 1.86853 1.91045 1.89118 1.91225 1.88912 1.94556 1.91438 0.99037 3.04017 -1.16596 -3.11235 -1.06256 1.01450 -3.08525 1.07288 -0.98676 1.01876 -1.10629 3.11725 3.04739 0.93163 -1.10607 -1.02846 3.13897 1.10127 1.06180 -1.11150 -3.12445 -1.03350 3.07639 1.06344 -3.04425 1.06563 -0.94732 2.15189 -1.07765 -1.99887 1.05477 0.03303 3.08667 1.02582 -1.07917 -3.13432 -3.09179 1.08640 -0.96875 -1.04916 3.12903 1.07388 -0.98776 -3.12575 1.11598 1.15362 -0.98437 -3.02583 -3.08741 1.05779 -0.98366 0.99558 -1.10775 3.12946 3.09992 0.99659 -1.04938 -1.14628 3.03358 0.98760 0.94052 3.07680 -1.15331 3.06136 -1.08554 0.96754 -1.15479 0.98150 3.03458 -0.94080 -3.07536 1.15350 1.15590 -0.97866 -3.03298 -3.05834 1.09029 -0.96403 -0.93950 -3.06219 1.16514 1.16437 -0.95832 -3.01417 -3.06247 1.09803 -0.95783 2.03831 -2.18821 -0.10006 -1.01385 1.04281 3.13097 0.91416 -1.14380 3.03253 3.05111 0.99315 -1.11371 -1.19733 3.02790 0.92104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000037 0.006926 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.423471e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 11 3 5 6 4 11 14 9 15 16 7 17 18 8 19 20 10 21 22 10 23 24 12 25 26 27 28 13 13 29 30 31 32 1.2601 1.4955 1.488 1.4921 1.5596 1.5447 1.1185 1.5462 1.1052 1.109 1.5438 1.1225 1.1034 1.5401 1.1056 1.1216 1.5445 1.1072 1.1077 1.5448 1.1076 1.1068 1.5471 1.1065 1.107 1.1063 1.1099 1.5222 1.5616 1.1062 1.1085 1.1067 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 5 2 2 2 4 4 11 3 3 3 9 9 15 2 2 2 7 7 17 2 2 2 8 8 19 5 5 5 10 10 21 6 6 6 10 10 23 4 4 4 12 12 25 7 7 7 8 8 27 1 1 3 9 9 9 13 13 29 11 11 11 12 12 31 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 5 6 6 4 11 14 11 14 14 9 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 8 27 28 27 28 28 3 13 13 13 29 30 29 30 30 12 31 32 31 32 32 113.4218 110.5032 110.6657 113.1502 109.8611 111.4681 105.338 109.2095 107.4913 111.6911 110.552 107.4276 111.3044 109.5443 106.0868 111.1654 110.8663 109.103 109.2716 108.9901 107.3488 111.5592 108.6844 110.603 109.8167 109.4067 106.645 111.2593 109.1104 108.6159 110.7514 109.4503 107.556 110.7069 108.9028 109.2416 109.5523 110.7809 107.5828 110.9025 109.2841 109.8219 109.3682 109.8549 107.5413 109.6653 110.5818 109.4159 110.7533 109.3675 107.0065 121.8451 123.3705 114.5812 111.414 110.5539 109.5845 109.2036 108.9125 107.0593 109.435 108.3592 109.5724 108.2587 111.4554 109.6974 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 11 11 11 14 14 14 2 2 4 4 14 14 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 3 3 3 9 9 9 29 29 29 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 4 11 14 4 11 14 7 17 18 7 17 18 8 19 20 8 19 20 9 15 16 9 15 16 9 15 16 1 13 1 13 1 13 12 25 26 12 25 26 12 25 26 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 11 31 32 11 31 32 11 31 56.7378 174.1456 -66.8122 -178.3299 -60.9221 58.1201 -176.777 61.4637 -56.5535 58.3782 -63.3811 178.6017 174.568 53.3424 -63.4123 -58.9469 179.8275 63.0728 60.7743 -63.7475 -179.0791 -59.2532 176.225 60.8934 -174.4421 61.0361 -54.2955 123.3868 -61.6287 -114.4372 60.5473 1.9318 176.9162 58.7264 -61.9193 -179.6642 -177.1735 62.1809 -55.5641 -60.1705 179.1839 61.4389 -56.595 -179.086 63.9414 66.0887 -56.4022 -173.3749 -176.8854 60.6237 -56.349 57.0468 -63.4583 179.3015 177.6115 57.1064 -60.1338 -65.6602 173.8346 56.5944 53.8974 176.319 -66.0603 175.4366 -62.1419 55.4789 -66.1461 56.2754 173.8961 -53.9078 -176.2273 66.0795 66.2098 -56.1097 -173.8029 -175.2584 62.4221 -55.2711 -53.779 -175.406 66.8226 66.8169 -54.8101 -172.5815 -175.369 63.004 -54.7674 116.6911 -125.4593 -5.7963 -58.2069 59.6426 179.3056 52.4092 -65.5033 173.7656 174.817 56.9046 -63.8266 -68.5861 173.5015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 162.12379999999996 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6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13248 0.85916 0.97369 0.85971 1.09257 1.09947 1.19700 0.36656 0.22672 0.37326 1.15936 0.83083 0.82773 0.79020 0.91464 0.93115 1.18259 0.09467 0.04113 0.32954 1.17428 0.81397 0.73196 0.59182 0.83088 0.90276 0.90541 0.00034 0.00150 0.14373 1.17423 0.81415 0.72211 0.64960 0.91044 0.88491 0.89183 0.19768 0.13210 0.13158 1.17426 0.81417 0.73231 0.61235 0.87106 0.88406 0.90546 0.07429 0.12326 0.17378 1.17425 0.81416 0.73094 0.62090 0.89771 0.83425 0.93236 0.10490 0.07661 0.19360 1.17424 0.81420 0.72389 0.61340 0.88002 0.89170 0.90941 0.09678 0.14067 0.17928 1.17424 0.81420 0.72367 0.61251 0.87556 0.90426 0.90226 0.07859 0.15905 0.17673 1.17424 0.81426 0.72331 0.61573 0.90288 0.89497 0.88393 0.13532 0.14081 0.11042 1.17425 0.81426 0.72507 0.59611 0.89470 0.86775 0.91792 0.16051 0.05957 0.20040 1.17463 0.81365 0.79615 0.37479 0.74939 0.86637 0.84246 0.12937 0.05044 0.08901 1.17425 0.81425 0.72516 0.60859 0.89459 0.85744 0.92905 0.15731 0.04179 0.20095 1.17420 0.81414 0.72745 0.62628 0.90985 0.91049 0.88995 0.17277 0.11773 0.16648 0.52042 0.23152 0.52078 0.25025 0.51689 0.27299 0.51980 0.29387 0.52394 0.26159 0.52212 0.23976 0.51909 0.28873 0.51884 0.28457 0.51667 0.27492 0.51699 0.27733 0.51853 0.28164 0.51632 0.26249 0.51944 0.27105 0.52062 0.26206 0.51861 0.28478 0.51930 0.26755 0.51865 0.27084 0.51076 0.24209 0.51422 0.24753 -0.7104 -2.7508 -0.6736 2.9198 -76.4340 -85.8332 -79.5648 -4.8273 -2.4850 -4.4350 4.1766 -5.2225 1.0458 -4.8273 -2.4850 -4.4350 14.9438 -10.9807 1.2875 -10.8610 -2.9808 -2.5583 3.3033 1.3034 -6.7009 -5.6131 -2253.5482 -859.2862 -372.9202 14.3109 8.2794 -17.1822 -13.4691 6.2533 11.2035 -526.1139 -434.9434 -207.8702 -6.6073 -11.2667 3.3964 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 0 162.12379999999996 AuxInfo=1/0/N:10,9,12,7,8,4,13,5,6,3,11,2,1/E:(4,5)(8,9)/CRV:11.3,13.1/rA:32O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s3;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.488150 0.000000 2.455228 1.495529 0.000000 3.408187 2.550094 1.559616 0.000000 4.800525 1.488048 2.494011 3.010633 0.000000 3.547667 1.492137 2.454854 3.865273 2.451115 0.000000 5.966006 2.501310 3.856183 4.416243 1.543811 2.920549 0.000000 4.980515 2.507427 3.830757 5.054317 2.933546 1.540082 2.525415 0.000000 4.048910 3.069066 2.570175 1.546220 3.625720 4.421963 4.690137 5.345164 0.000000 6.042094 2.962011 4.376005 5.347412 2.549092 2.537869 1.544478 1.544817 5.718789 0.000000 1.260113 2.488478 1.544728 2.468422 3.839752 2.925258 4.981330 4.292764 2.923196 5.255922 0.000000 3.485419 3.647638 3.027876 2.547797 4.646962 4.665821 5.622795 5.635000 1.547104 6.371460 2.517456 0.000000 2.452562 3.042841 2.580596 2.973449 4.383877 3.614485 5.268087 4.624239 2.568340 5.649583 1.522184 1.561622 0.000000 2.546039 2.170748 1.118530 2.198058 2.839124 2.719017 4.263324 4.183685 3.527936 4.627904 2.162390 4.006781 3.510574 0.000000 4.342632 2.851669 2.205472 1.105204 2.729884 4.226590 4.147612 5.284743 2.203186 5.257164 3.452314 3.517176 4.010559 2.547563 0.000000 3.267844 3.474081 2.167581 1.109026 4.007763 4.620875 5.469179 5.944889 2.183587 6.323833 2.664024 2.788437 3.306849 2.457117 1.769373 0.000000 4.974207 2.159672 2.787494 3.400648 1.122494 2.750768 2.187975 3.365983 4.369293 2.842593 4.229330 5.397743 5.076739 2.671512 2.965017 4.214710 0.000000 5.157085 2.122877 2.713759 2.602042 1.103444 3.404581 2.170162 3.926690 3.081328 3.496498 4.104331 4.368180 4.488811 3.177554 2.066730 3.626425 1.793393 0.000000 2.895839 2.122723 2.631538 4.096546 3.402348 1.105646 3.923635 2.179182 4.525465 3.497253 2.461658 4.394424 3.078352 2.965392 4.701772 4.699780 3.748111 4.228205 0.000000 3.713157 2.159264 2.749417 4.208716 2.744906 1.121638 3.346605 2.185832 5.078829 2.827337 3.376831 5.414318 4.395639 2.536073 4.437178 4.827396 2.566827 3.750247 1.786331 0.000000 6.892547 3.448786 4.660150 5.026932 2.174481 3.918002 1.107170 3.496554 5.360110 2.196132 5.921931 6.462129 6.257331 4.947007 4.532551 6.054976 2.484759 2.498804 4.965907 4.155989 0.000000 6.179699 2.770452 4.140511 4.529413 2.168420 3.338518 1.107670 2.810444 4.425507 2.179835 5.078354 5.283688 5.035972 4.786475 4.375958 5.631179 3.094772 2.463408 4.160180 4.037382 1.786786 0.000000 5.186409 2.777242 4.116367 5.181515 3.349993 2.168831 2.812538 1.107591 5.145259 2.181391 4.371391 5.297876 4.324173 4.712835 5.512212 6.115594 4.053749 4.157746 2.483130 3.095408 3.836097 2.644174 0.000000 5.373694 3.454820 4.621735 5.972553 3.930598 2.172638 3.496272 1.106804 6.328854 2.196529 4.902690 6.479440 5.306343 4.825704 6.246704 6.782352 4.176394 4.970236 2.507632 2.486154 4.355517 3.834430 1.786732 0.000000 4.582705 2.734963 2.820741 2.178344 3.120355 4.098879 3.897425 4.738016 1.106497 4.994351 3.346412 2.180207 2.860020 3.852894 2.549144 3.094586 4.057564 2.584662 4.342871 4.883649 4.572785 3.464762 4.428442 5.781218 0.000000 4.950830 4.073287 3.527522 2.185681 4.387600 5.479465 5.423430 6.361920 1.107034 6.598414 3.918862 2.186882 3.525857 4.361612 2.515773 2.528289 5.078525 3.628077 5.626977 6.088434 5.944335 5.116762 6.145563 7.375388 1.785562 0.000000 7.023734 3.957238 5.414653 6.324447 3.511802 3.503880 2.193342 2.195822 6.541294 1.106331 6.217150 7.166718 6.454577 5.723772 6.217631 7.336880 3.856528 4.338226 4.346559 3.844873 2.559554 2.502546 2.506010 2.564483 5.709855 7.384676 0.000000 6.231588 3.392652 4.616472 5.659450 2.839049 2.826204 2.181034 2.180704 6.288592 1.109879 5.599551 6.998766 6.245947 4.599451 5.473613 6.546221 2.677202 3.839983 3.832480 2.658046 2.501121 3.093468 3.094071 2.499657 5.687160 7.155968 1.781592 0.000000 4.423399 4.370005 4.009924 3.511146 5.308630 5.347109 6.069898 6.100108 2.195240 6.839817 3.471797 1.106248 2.190643 5.043522 4.369249 3.819292 6.179676 4.983274 5.050943 6.213818 6.903215 5.541063 5.576294 6.948462 2.493520 2.553608 7.513157 7.588696 0.000000 3.469008 4.422889 3.480600 2.844687 5.413981 5.400640 6.536879 6.521314 2.184498 7.279714 2.820161 1.108509 2.188519 4.266183 3.832452 2.633526 6.025553 5.094671 5.056999 6.013017 7.340581 6.289175 6.272719 7.315376 3.093002 2.487104 8.134690 7.814990 1.781029 0.000000 3.172833 2.682510 2.811067 3.374014 3.993129 3.145739 4.589397 3.848441 2.835587 4.896187 2.145484 2.178637 1.106721 3.819626 4.256259 3.990339 4.826049 4.205177 2.693257 4.116264 5.625429 4.232839 3.373013 4.566923 2.680951 3.850592 5.592334 5.622909 2.481933 3.088156 0.000000 2.587103 4.026284 3.520970 3.957441 5.426971 4.339491 6.253969 5.303786 3.531333 6.485685 2.158582 2.217274 1.103285 4.312436 5.031914 4.094744 6.078624 5.585298 3.578693 5.081532 7.277128 5.999613 4.950069 5.831263 3.882107 4.372473 7.246413 7.076867 2.573696 2.500859 1.806978 0.000000 1.3193920 0.5479874 0.4714933 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= 166 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6499 LenP2D= 22275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.68D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -559.446412733920 -559.561126537773 -0.114713803853 -559.705338464621 -0.144211926848 -559.189190541235 0.516147923386 -559.702819625892 -0.513629084657 -559.762953557674 -0.060133931783 -559.763103083294 -0.000149525620 -559.763144260289 -0.000041176995 -559.763147842370 -0.000003582081 -559.763107245168 0.000040597202 -559.763107590230 -0.000000345062 -559.763107496277 0.000000093954 -559.763107618303 -0.000000122027 -559.763107623824 -0.000000005521 -559.763107623958 -0.000000000134 -559.763107623982 -0.000000000024 -559.763107624 16 5.577267345411e+02 -3.052817330519e+03 1.060237291906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79502475e-01 -1.08223043e+00 -2.65008186e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005278029 0.037770659 0.021667064 -0.002000134 -0.003982866 -0.008098838 0.006839070 -0.010662863 0.001881701 0.016181038 -0.002754531 0.003638231 -0.010609268 -0.008203628 -0.014250394 -0.013465481 0.005134330 -0.015940736 -0.004672472 0.001466417 -0.000273732 -0.003987424 -0.000886761 0.000443581 -0.001540467 -0.004578821 -0.000878673 -0.004874705 0.000009761 -0.002340771 0.004249660 -0.018289922 -0.019349494 0.002468867 -0.008767405 -0.005946075 0.004277924 0.004302811 0.003959273 -0.003056650 0.005911367 0.012292987 -0.007877431 -0.002158306 0.002102399 0.005317772 0.001973001 0.005235229 -0.003231169 0.003014713 0.014076876 0.009185687 -0.002574450 0.001715109 0.009049686 0.000760423 0.002293365 -0.002236142 0.004603981 0.012582116 -0.002973775 -0.006244742 0.003788926 0.003481395 -0.001708562 -0.005314679 0.003339320 -0.001478040 -0.005666277 -0.001428868 0.007443678 0.000585131 -0.005322501 0.000104222 -0.004724503 0.003127306 -0.006814881 0.000631588 -0.006825046 -0.000345403 -0.003566809 -0.003078951 0.001998536 0.007259405 0.004038373 -0.001112905 -0.006070643 0.005797441 0.000776406 0.004408152 -0.006275795 -0.002128829 -0.005235557 0.000824710 0.007422609 -0.000903951 0.037770659 0.007826512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -559.776947049840 -559.777087371611 -0.000140321771 -559.777084362594 0.000003009017 -559.777089449108 -0.000005086514 -559.777171253555 -0.000081804447 -559.777170952748 0.000000300807 -559.777171708407 -0.000000755659 -559.777171865173 -0.000000156766 -559.777171906380 -0.000000041207 -559.777171906786 -0.000000000406 -559.777171906861 -0.000000000075 -559.777171906865 -0.000000000005 -559.777171907 12 5.568439547705e+02 -3.029597451440e+03 1.049148834838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.750950 -13.992405 -9.980530 -9.930013 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0.540496 0.561205 0.570692 0.587788 0.646922 0.675484 0.704936 0.745155 0.773540 0.816434 0.830806 0.843257 0.867334 0.893159 0.910631 0.915388 0.950120 0.963910 0.967209 0.991838 1.001939 1.019319 1.035634 1.068828 1.103223 1.112482 1.117270 1.124181 1.130793 1.142899 1.153514 1.166305 1.178949 1.187306 1.188927 1.206201 1.244834 1.273894 1.301087 1.378951 1.402024 1.419760 1.471093 1.623493 1.714031 22.429320 22.510053 22.569327 22.592258 22.598392 22.622716 22.638933 22.661346 22.663879 22.680148 22.685536 31.563140 41.554590 29.116847 22.049089 15.955550 15.957468 15.958111 15.957803 15.957168 15.958647 15.955645 15.958219 15.957744 15.958431 15.957538 2.630918 1.694299 1.371561 1.415134 1.416952 1.463458 1.580854 1.460990 1.414845 1.419703 1.409958 1.248788 1.211433 1.076099 1.130727 1.112863 1.223929 1.195780 1.078516 1.294093 1.223998 1.217146 1.446293 1.578696 1.178446 1.266353 1.444954 1.465401 1.129018 1.228953 1.190576 1.360999 1.329939 1.373404 1.485262 2.281291 1.672089 2.109913 1.140520 1.217829 1.075997 1.111497 1.116063 1.173147 1.150720 1.204354 1.177208 1.003572 1.342929 1.323244 1.149705 1.133539 1.425868 1.304432 1.407193 1.310377 1.450143 1.350875 1.412210 1.287667 1.337275 1.285015 1.476629 1.225954 1.366989 1.291282 1.277333 1.403780 1.470303 1.411953 1.540979 1.490514 1.381223 1.343330 1.488169 1.553417 1.294330 1.858591 1.511169 1.908370 1.685859 1.823111 1.759839 2.053182 2.118236 1.809241 2.489045 2.415727 2.351175 2.132371 2.241116 2.212476 2.353598 2.094057 2.710878 2.348367 2.423694 2.213925 2.085763 1.942428 2.170748 1.843189 2.154115 2.085744 1.725073 2.132944 2.417286 2.557549 2.879057 2.616033 2.790128 2.702669 2.750466 2.972709 2.995458 3.017746 2.960628 3.003987 3.046858 3.036946 2.885947 2.619144 2.728448 2.678877 2.676623 2.703562 2.736663 2.693846 2.745374 2.795305 2.750476 2.744353 2.902005 2.674673 2.694709 2.809673 2.827051 2.768223 3.015656 2.893970 4.103436 5.120868 57.417021 57.415342 57.410346 57.413283 57.401083 57.406782 57.384460 57.378387 57.384833 57.372566 57.388259 80.072542 105.842949 5.568439547705D+02 PT1541S 2017-07-26T04:01:43.000+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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.180629 -0.101841 -0.096654 -0.508636 -0.365010 -0.379695 -0.423589 -0.421056 -0.395856 -0.410538 0.113749 -0.403376 -0.509336 0.248065 0.228971 0.210125 0.186335 0.214467 0.238113 0.192179 0.196594 0.208404 0.205679 0.199834 0.221194 0.209516 0.217324 0.196603 0.213147 0.210512 0.247145 0.238260 0.00000 -9.91518 -9.90252 -9.90198 -9.89606 -9.89518 -9.89269 -9.89178 -9.89089 -0.94529 -0.84408 -0.75013 -0.71556 -0.68184 -0.67116 -0.64755 -0.57883 -0.56268 -0.54368 -0.52559 -0.49164 -0.47366 -0.43822 -0.42541 -0.41406 -0.40436 -0.39119 -0.38485 -0.37474 -0.37126 -0.36800 -0.35425 -0.34311 -0.34173 -0.33587 -0.32521 -0.30734 -0.30280 -0.29026 -0.28499 -0.28303 -0.27876 -0.27323 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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 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 -18.75095 -13.99240 -9.98053 -9.93001 -9.91797 -9.91518 -9.90252 -9.90198 -9.89606 -9.89518 -9.89269 -9.89178 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13255 0.85913 0.97832 0.85826 1.08942 1.04880 1.22642 0.36289 0.26525 0.36676 1.15943 0.83081 0.82758 0.80654 0.91006 0.91540 1.17255 0.10793 0.05064 0.35430 1.17438 0.81401 0.72914 0.61363 0.81497 0.88773 0.89035 0.00017 0.01801 0.14633 1.17429 0.81417 0.72130 0.66629 0.90209 0.86875 0.88740 0.20611 0.12566 0.12887 1.17433 0.81419 0.73094 0.63190 0.86574 0.86583 0.89776 0.07982 0.12441 0.17493 1.17433 0.81417 0.73035 0.63940 0.89060 0.82211 0.91675 0.10398 0.09177 0.17954 1.17429 0.81422 0.72318 0.62818 0.87483 0.88436 0.89975 0.09553 0.14000 0.16969 1.17428 0.81422 0.72327 0.62654 0.87010 0.89707 0.89423 0.07967 0.15372 0.16886 1.17428 0.81428 0.72251 0.63057 0.90561 0.88723 0.86623 0.14309 0.15150 0.09273 1.17430 0.81428 0.72399 0.61476 0.88523 0.85578 0.91360 0.15873 0.06054 0.19891 1.17471 0.81370 0.79458 0.38839 0.74900 0.79897 0.87713 0.13573 0.09488 0.06554 1.17432 0.81426 0.72477 0.62972 0.88851 0.83686 0.92076 0.16885 0.04800 0.19340 1.17425 0.81417 0.72531 0.65085 0.91451 0.89323 0.87699 0.17389 0.12607 0.13974 0.51101 0.25144 0.51555 0.26291 0.51181 0.26538 0.51047 0.31134 0.51994 0.26607 0.51868 0.25066 0.51021 0.30793 0.51377 0.29230 0.51214 0.28538 0.51227 0.28587 0.51360 0.28973 0.51192 0.27033 0.51407 0.27997 0.51553 0.26914 0.51296 0.29501 0.51463 0.27352 0.51352 0.27525 0.50592 0.25582 0.51067 0.25847 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.187795 -0.135250 -0.088719 -0.494955 -0.359841 -0.362989 -0.404037 -0.401965 -0.388032 -0.400124 0.107363 -0.399447 -0.489006 0.237551 0.221533 0.222804 0.178196 0.213988 0.230655 0.181865 0.193927 0.202479 0.201862 0.196671 0.217758 0.205958 0.215327 0.192022 0.211846 0.211236 0.238257 0.230861 0.00000 -6.16245313e-01 -1.08652784e+00 -4.31570545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5663 -2.7617 -1.0969 3.3591 -79.2633 -85.0292 -80.6523 -6.9643 -3.9751 -5.0300 2.3850 -3.3810 0.9960 -6.9643 -3.9751 -5.0300 -2.2282 -5.5461 -4.2686 -15.6000 -10.9781 -9.1077 -1.4934 -0.9565 -9.4104 -9.4590 -2283.4504 -837.4701 -430.1313 -28.0074 -40.7170 -37.2995 -26.1342 -36.3669 -2.8503 -542.5671 -453.7222 -219.1919 -21.4250 -32.2234 -8.6915 0 -559.7771719 3.506E-9 5.919E-5 1.7731842,-2.5136549,0.7404707,-5.1777533,-2.9554053,-3.7396507 C01 [X(C11H19N1O1)] -0.6162453 -1.0865278 -0.4315705 @ 0.000081801 0.000057223 0.000026768 0.000003362 0.000105311 0.000113217 0.000010362 -0.000176976 0.000029913 0.000011307 -0.000002045 0.000002898 0.000060484 0.000061721 -0.000046200 0.000046635 -0.000098412 -0.000002823 -0.000041209 0.000082638 -0.000040080 -0.000056737 -0.000145331 0.000003380 0.000098875 0.000031427 -0.000022039 0.000025091 0.000022828 0.000022456 -0.000156354 -0.000022401 -0.000080549 -0.000075106 -0.000207802 -0.000095897 0.000160011 0.000090828 0.000046985 -0.000077288 0.000030149 -0.000046316 -0.000080009 -0.000028522 0.000021178 -0.000092507 0.000008294 -0.000069687 -0.000027311 -0.000024149 0.000030857 0.000042925 -0.000034241 0.000024318 0.000001208 0.000026322 0.000023713 0.000003659 0.000026050 0.000010807 0.000044428 -0.000027664 0.000036031 -0.000019751 0.000024676 -0.000001616 -0.000019620 0.000000060 0.000020477 0.000043356 0.000053827 0.000047349 -0.000000249 0.000064926 0.000042820 -0.000002861 -0.000002791 -0.000061975 0.000017793 0.000008211 -0.000007341 0.000016998 -0.000014350 -0.000032843 0.000005833 0.000084996 0.000014252 0.000024672 0.000012090 0.000020616 -0.000030487 -0.000019962 -0.000037514 -0.000019312 0.000013069 0.000006845 162.12379999999996 AuxInfo=1/0/N:10,9,12,7,8,4,13,5,6,3,11,2,1/E:(4,5)(8,9)/CRV:11.3,13.1/rA:32O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s3;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000100139 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:10,9,12,7,8,4,13,5,6,3,11,2,1/E:(4,5)(8,9)/CRV:11.3,13.1/rA:32O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s3;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3451.inp" -scrdir="/scratch/" chk=000100139-Freq.chk nprocshared=4 mem=3GB #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 000100139 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000307 0.000079 0.039640 0.012658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.173872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.8274640136 168 388 168 50 50 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 32 32 32 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 0 162.12379999999996 AuxInfo=1/0/N:10,9,12,7,8,4,13,5,6,3,11,2,1/E:(4,5)(8,9)/CRV:11.3,13.1/rA:32O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s3;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.488150 0.000000 2.455229 1.495528 0.000000 3.408188 2.550094 1.559617 0.000000 4.800525 1.488048 2.494010 3.010633 0.000000 3.547667 1.492137 2.454854 3.865273 2.451115 0.000000 5.966006 2.501310 3.856183 4.416243 1.543811 2.920549 0.000000 4.980515 2.507427 3.830756 5.054317 2.933546 1.540082 2.525415 0.000000 4.048910 3.069065 2.570175 1.546220 3.625719 4.421963 4.690137 5.345164 0.000000 6.042095 2.962012 4.376005 5.347412 2.549093 2.537870 1.544478 1.544817 5.718789 0.000000 1.260114 2.488478 1.544728 2.468421 3.839752 2.925258 4.981330 4.292765 2.923195 5.255923 0.000000 3.485420 3.647638 3.027877 2.547796 4.646961 4.665821 5.622794 5.635000 1.547103 6.371460 2.517456 0.000000 2.452562 3.042841 2.580597 2.973450 4.383878 3.614486 5.268087 4.624239 2.568341 5.649584 1.522184 1.561622 0.000000 2.546040 2.170748 1.118530 2.198058 2.839124 2.719017 4.263324 4.183685 3.527936 4.627904 2.162390 4.006781 3.510574 0.000000 4.342633 2.851669 2.205472 1.105204 2.729884 4.226590 4.147612 5.284743 2.203186 5.257164 3.452314 3.517176 4.010560 2.547564 0.000000 3.267845 3.474080 2.167582 1.109026 4.007763 4.620875 5.469179 5.944889 2.183587 6.323834 2.664024 2.788436 3.306850 2.457117 1.769373 0.000000 4.974207 2.159671 2.787494 3.400648 1.122494 2.750767 2.187974 3.365982 4.369292 2.842593 4.229330 5.397743 5.076739 2.671512 2.965017 4.214710 0.000000 5.157085 2.122877 2.713758 2.602042 1.103444 3.404581 2.170162 3.926690 3.081327 3.496498 4.104331 4.368179 4.488812 3.177554 2.066729 3.626424 1.793394 0.000000 2.895839 2.122723 2.631537 4.096546 3.402349 1.105646 3.923635 2.179182 4.525465 3.497254 2.461658 4.394424 3.078352 2.965392 4.701772 4.699779 3.748110 4.228204 0.000000 3.713158 2.159264 2.749417 4.208716 2.744907 1.121639 3.346604 2.185832 5.078829 2.827337 3.376832 5.414318 4.395640 2.536073 4.437178 4.827396 2.566826 3.750247 1.786331 0.000000 6.892547 3.448786 4.660149 5.026932 2.174481 3.918002 1.107171 3.496554 5.360109 2.196132 5.921931 6.462128 6.257332 4.947007 4.532551 6.054976 2.484759 2.498804 4.965907 4.155989 0.000000 6.179699 2.770452 4.140510 4.529413 2.168420 3.338517 1.107670 2.810443 4.425507 2.179835 5.078353 5.283687 5.035972 4.786474 4.375957 5.631179 3.094772 2.463408 4.160180 4.037381 1.786786 0.000000 5.186410 2.777242 4.116367 5.181515 3.349993 2.168831 2.812538 1.107591 5.145259 2.181391 4.371391 5.297876 4.324174 4.712835 5.512212 6.115594 4.053749 4.157746 2.483131 3.095409 3.836097 2.644173 0.000000 5.373694 3.454820 4.621734 5.972553 3.930599 2.172638 3.496273 1.106804 6.328853 2.196529 4.902690 6.479440 5.306343 4.825703 6.246704 6.782353 4.176394 4.970236 2.507632 2.486154 4.355517 3.834431 1.786732 0.000000 4.582706 2.734963 2.820741 2.178344 3.120355 4.098879 3.897425 4.738016 1.106497 4.994351 3.346412 2.180207 2.860021 3.852895 2.549144 3.094586 4.057563 2.584661 4.342871 4.883649 4.572784 3.464761 4.428442 5.781218 0.000000 4.950831 4.073287 3.527523 2.185681 4.387600 5.479465 5.423430 6.361920 1.107035 6.598415 3.918862 2.186881 3.525858 4.361613 2.515773 2.528289 5.078526 3.628077 5.626977 6.088435 5.944335 5.116762 6.145563 7.375388 1.785563 0.000000 7.023734 3.957238 5.414653 6.324447 3.511803 3.503880 2.193343 2.195822 6.541294 1.106331 6.217150 7.166717 6.454577 5.723772 6.217631 7.336880 3.856528 4.338226 4.346559 3.844873 2.559554 2.502546 2.506010 2.564483 5.709854 7.384677 0.000000 6.231589 3.392652 4.616471 5.659450 2.839050 2.826204 2.181034 2.180704 6.288591 1.109878 5.599551 6.998766 6.245947 4.599451 5.473613 6.546221 2.677202 3.839984 3.832480 2.658046 2.501121 3.093467 3.094071 2.499657 5.687160 7.155969 1.781591 0.000000 4.423400 4.370005 4.009924 3.511146 5.308630 5.347110 6.069898 6.100108 2.195240 6.839817 3.471797 1.106248 2.190643 5.043523 4.369249 3.819291 6.179676 4.983274 5.050943 6.213818 6.903215 5.541063 5.576294 6.948462 2.493521 2.553608 7.513157 7.588697 0.000000 3.469009 4.422889 3.480600 2.844687 5.413981 5.400640 6.536879 6.521315 2.184498 7.279714 2.820161 1.108510 2.188520 4.266183 3.832452 2.633526 6.025553 5.094671 5.056999 6.013018 7.340581 6.289175 6.272720 7.315376 3.093002 2.487104 8.134691 7.814991 1.781030 0.000000 3.172833 2.682510 2.811067 3.374014 3.993130 3.145739 4.589398 3.848442 2.835587 4.896188 2.145484 2.178637 1.106720 3.819626 4.256259 3.990339 4.826049 4.205177 2.693257 4.116265 5.625430 4.232839 3.373014 4.566923 2.680951 3.850593 5.592335 5.622909 2.481934 3.088156 0.000000 2.587103 4.026284 3.520970 3.957441 5.426970 4.339491 6.253969 5.303787 3.531333 6.485685 2.158581 2.217274 1.103284 4.312436 5.031914 4.094744 6.078624 5.585297 3.578693 5.081532 7.277128 5.999612 4.950069 5.831263 3.882106 4.372472 7.246413 7.076867 2.573696 2.500859 1.806978 0.000000 C11H19NO 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 0 162.12379999999996 AuxInfo=1/0/N:10,9,12,7,8,4,13,5,6,3,11,2,1/E:(4,5)(8,9)/CRV:11.3,13.1/rA:32O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s3;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3193918 0.5479874 0.4714932 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= 6786 NPrTT= 33741 LenC2= 6499 LenP2D= 22275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.68D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -559.484292315438 -559.588458192217 -0.104165876779 -559.703483402332 -0.115025210115 -559.005044064851 0.698439337482 -559.692874752256 -0.687830687405 -559.776911984948 -0.084037232692 -559.776986497499 -0.000074512551 -559.777051098840 -0.000064601341 -559.777056812617 -0.000005713777 -559.777179467826 -0.000122655209 -559.777179987279 -0.000000519454 -559.777179781347 0.000000205932 -559.777180067864 -0.000000286516 -559.777180080954 -0.000000013090 -559.777180081094 -0.000000000140 -559.777180081148 -0.000000000055 -559.777180081143 0.000000000005 -559.777180081 17 5.568439299151e+02 -3.029597290874e+03 1.049148716864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.96D-15 1.01D-09 XBig12= 1.27D+02 2.95D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.96D-15 1.01D-09 XBig12= 1.47D+01 6.12D-01. 96 vectors produced by pass 2 Test12= 5.96D-15 1.01D-09 XBig12= 3.88D-02 2.02D-02. 96 vectors produced by pass 3 Test12= 5.96D-15 1.01D-09 XBig12= 1.41D-05 2.90D-04. 44 vectors produced by pass 4 Test12= 5.96D-15 1.01D-09 XBig12= 5.24D-10 1.80D-06. 3 vectors produced by pass 5 Test12= 5.96D-15 1.01D-09 XBig12= 1.78D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 431 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.133 -1.148 121.286 -0.061 -1.223 107.371 192.453 -9.798 208.094 4.277 -13.406 189.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1607.500S 2017-07-26T04:08:47.000+02:00 -18.75095 -13.99241 -9.98053 -9.93001 -9.91797 -9.91518 -9.90253 -9.90199 -9.89606 -9.89518 -9.89269 -9.89178 -9.89089 -0.94529 -0.84408 -0.75013 -0.71556 -0.68184 -0.67117 -0.64756 -0.57883 -0.56268 -0.54368 -0.52559 -0.49164 -0.47366 -0.43822 -0.42541 -0.41406 -0.40436 -0.39119 -0.38485 -0.37475 -0.37126 -0.36801 -0.35425 -0.34311 -0.34173 -0.33587 -0.32522 -0.30734 -0.30280 -0.29026 -0.28499 -0.28303 -0.27876 -0.27322 -0.26690 -0.19092 -0.16931 -0.06216 0.07930 0.08585 0.08932 0.09406 0.10159 0.10946 0.11285 0.11699 0.12190 0.12704 0.13765 0.14360 0.15202 0.15505 0.16556 0.16888 0.17624 0.18050 0.18537 0.18668 0.19175 0.19479 0.19968 0.20306 0.20720 0.20822 0.21497 0.22382 0.22907 0.23866 0.24907 0.25481 0.26489 0.28749 0.28965 0.29672 0.30527 0.31461 0.32310 0.33247 0.34563 0.34791 0.36426 0.37614 0.39127 0.39657 0.40222 0.40846 0.41796 0.43135 0.44369 0.45498 0.46300 0.47463 0.48185 0.49588 0.50425 0.50484 0.51868 0.54049 0.56120 0.57070 0.58779 0.64692 0.67548 0.70493 0.74516 0.77353 0.81644 0.83081 0.84325 0.86735 0.89316 0.91063 0.91539 0.95012 0.96391 0.96721 0.99183 1.00193 1.01931 1.03563 1.06883 1.10322 1.11247 1.11727 1.12418 1.13080 1.14290 1.15351 1.16630 1.17895 1.18731 1.18893 1.20620 1.24483 1.27389 1.30108 1.37896 1.40203 1.41976 1.47109 1.62350 1.71403 22.42932 22.51005 22.56932 22.59226 22.59839 22.62271 22.63893 22.66134 22.66388 22.68015 22.68553 31.56314 41.55458 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.187780 -0.135250 -0.088631 -0.494875 -0.359766 -0.363057 -0.404182 -0.401947 -0.388111 -0.400036 0.107235 -0.399464 -0.488934 0.237514 0.221526 0.222779 0.178191 0.213982 0.230666 0.181888 0.193947 0.202512 0.201855 0.196668 0.217774 0.205972 0.215310 0.192008 0.211857 0.211232 0.238252 0.230862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.187780 -0.135250 0.148883 -0.050570 0.032408 0.049498 -0.007723 -0.003424 0.035636 0.007282 0.107235 0.023625 -0.019820 0.00000 6.42574806e-01 -1.09090759e+00 3.78737160e-01 1.35132556e+02 -1.14810912e+00 1.21286362e+02 -6.10855752e-02 -1.22279664e+00 1.07371496e+02 -16.8203 -11.7229 -0.0004 0.0007 0.0010 18.3667 42.9552 67.3949 99.6331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8192 67.1870 99.5933 125.2849 154.3782 226.4884 239.4364 292.0500 295.4295 351.1807 372.2981 383.2942 440.3230 442.2330 456.3100 485.0327 520.9906 611.0607 682.4587 746.4607 760.5887 802.2227 819.9488 834.2628 852.9463 858.9008 885.1959 903.1575 930.0939 955.9937 969.3647 987.3330 1022.5146 1037.3767 1061.3747 1073.9072 1083.5346 1101.6144 1107.6397 1121.5103 1140.6572 1150.7283 1152.1816 1219.1186 1221.3862 1236.1095 1255.8732 1260.5816 1269.5745 1284.2448 1293.4680 1295.0338 1310.1809 1333.0236 1336.2247 1341.0101 1344.1742 1348.8896 1356.1025 1356.2872 1385.9926 1434.5071 1450.5150 1458.4400 1460.0770 1465.9680 1467.6410 1471.3697 1479.8883 1483.8730 1632.1612 2831.7853 2846.1951 2879.9410 2968.4355 2979.2478 2982.8883 2984.4557 2986.5712 2991.9642 2997.4773 3025.6325 3034.9769 3040.1052 3041.5491 3043.6367 3049.7602 3053.7064 3057.2546 3083.0868 3.0992 3.6275 5.6253 2.7942 2.9909 1.8482 2.1228 2.5944 2.5877 4.3611 2.1047 1.8339 3.4489 3.0111 2.3227 2.4388 2.1865 2.4773 2.9951 2.8041 2.7102 1.4753 1.9470 2.6114 1.6412 1.9423 2.4226 1.9145 1.8395 1.3228 2.6563 2.4471 2.0535 1.9462 1.8776 1.4931 1.5221 1.5055 2.9636 2.6530 1.7607 1.6846 1.3652 1.7162 1.6094 1.5933 1.2720 1.4005 1.1683 1.3558 1.2796 1.4356 1.3921 1.2982 1.4395 1.4256 1.4268 1.5058 1.4305 1.4139 1.4040 1.1032 1.0897 1.0856 1.0865 1.0906 1.0835 1.0865 1.0953 1.0856 9.2039 1.0715 1.0709 1.0815 1.0627 1.0612 1.0611 1.0616 1.0635 1.0635 1.0605 1.0879 1.0955 1.0992 1.0957 1.1014 1.0915 1.1026 1.1022 1.1023 0.0033 0.0096 0.0329 0.0258 0.0420 0.0559 0.0717 0.1304 0.1331 0.3169 0.1719 0.1587 0.3940 0.3470 0.2849 0.3380 0.3497 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