Gaussian 09 GINC-KIMIK2022 CBGUSER 000278333 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.1289031999999 0 1 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36FO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22885.inp" -scrdir="/scratch/" chk=000278333.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278333 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 19 16 14 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 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 6 13 28 13 14 32 7 8 11 16 9 10 17 9 18 19 10 20 21 22 23 24 25 12 26 27 29 30 31 15 33 34 35 36 1.3741 1.2235 1.496 1.4117 1.0194 1.4275 1.4833 1.021 1.5414 1.5428 1.5424 1.1175 1.5411 1.5426 1.1264 1.5327 1.1071 1.1055 1.5313 1.1056 1.1067 1.108 1.108 1.1084 1.1077 1.5266 1.1068 1.1084 1.096 1.0961 1.096 1.534 1.1144 1.1203 1.1082 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 13 13 14 7 7 7 8 8 11 3 3 3 9 9 10 5 5 5 9 9 18 5 5 5 10 10 20 6 6 6 7 7 22 6 6 6 8 8 24 5 5 5 12 12 26 11 11 11 29 29 30 2 2 3 4 4 4 15 15 33 1 1 1 14 14 35 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 14 14 14 14 14 14 15 15 15 15 15 15 13 28 28 14 32 32 8 11 16 11 16 16 9 10 17 10 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 29 30 31 30 31 31 3 4 4 15 33 34 33 34 34 14 35 36 35 36 36 117.7956 114.3809 119.0858 116.3386 118.0984 113.7214 110.088 111.279 108.3868 110.1356 108.292 108.5791 108.5675 111.9607 106.8087 111.5067 109.3238 108.5397 111.6034 109.6863 110.1093 109.4678 110.2389 105.5556 111.2658 110.2254 109.9377 110.1614 109.4258 105.672 113.1769 108.2621 109.7979 109.6944 109.8421 105.7912 112.9432 109.6266 108.6134 110.1735 109.7976 105.3995 112.6152 110.0927 109.3776 109.8092 109.1375 105.5602 111.7683 111.6326 111.1055 107.3636 107.3548 107.3792 122.931 121.8952 115.1738 113.7896 107.4237 108.4759 111.3218 108.7384 106.8308 109.6809 106.9938 106.7526 112.2842 111.6 109.277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 28 28 28 6 6 28 28 14 14 32 32 13 13 13 32 32 32 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 26 26 26 27 27 27 4 4 4 33 33 33 34 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 10 17 9 10 17 2 4 2 4 2 3 2 3 15 33 34 15 33 34 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 12 26 27 12 26 27 12 26 27 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 29 30 31 29 30 31 29 30 31 1 35 36 1 35 36 1 35 36 -157.5713 78.8939 -39.7881 55.0513 -68.4835 172.8346 14.389 -165.5759 160.2027 -19.7622 13.6343 -166.4004 154.2754 -25.7592 79.2 -157.1011 -41.9615 -63.1339 60.565 175.7045 56.4337 177.9264 -66.3325 178.8312 -59.6762 56.0649 -61.843 59.6497 175.3908 -57.0255 65.4911 -178.4126 179.9046 -57.5787 58.5175 61.3095 -176.1739 -60.0776 70.7225 -52.1855 -167.7448 -166.9075 70.1845 -45.3749 -48.4886 -171.3966 73.044 -73.8347 164.3417 49.2952 49.9718 -71.8518 173.1016 169.9941 48.1705 -66.8761 71.243 -52.024 -166.7067 -50.6218 -173.8889 71.4284 -171.1052 65.6277 -49.055 -53.6832 67.3341 -176.7886 -175.3024 -54.2851 61.5922 69.009 -169.9738 -54.0964 54.8749 177.8385 -66.5078 -67.6786 55.2849 170.9386 176.5604 -60.4761 55.1776 -61.5208 58.7486 178.5837 61.5457 -178.1848 -58.3497 176.8102 -62.9204 56.9147 72.7745 -46.0437 -169.1356 -48.7829 -167.6011 69.307 -166.2105 74.9713 -48.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7789 LenP2D= 25368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.59D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00230 0.00345 0.00398 0.00422 0.00468 0.00491 0.00556 0.00612 0.00885 0.01226 0.01605 0.01771 0.01980 0.03321 0.03566 0.03670 0.03787 0.04174 0.04406 0.04444 0.04727 0.04759 0.04780 0.04920 0.05303 0.05414 0.05432 0.05459 0.05549 0.05581 0.05672 0.05766 0.05948 0.06200 0.07196 0.08224 0.08240 0.08262 0.08299 0.08434 0.08672 0.09126 0.09366 0.12226 0.12430 0.12603 0.13460 0.15133 0.15387 0.15834 0.15914 0.15998 0.16002 0.16018 0.16221 0.16730 0.17997 0.20074 0.21959 0.22006 0.22192 0.22392 0.22589 0.25022 0.25400 0.26955 0.27113 0.27982 0.28304 0.28534 0.29254 0.29330 0.29521 0.30161 0.31276 0.31791 0.32089 0.32206 0.32360 0.32780 0.32793 0.32812 0.32832 0.32858 0.32883 0.32930 0.32969 0.32991 0.33071 0.33160 0.33342 0.34125 0.34144 0.34413 0.34606 0.38307 0.42884 0.44241 0.44590 0.47382 0.86727 RFO step: Lambda=-1.07040429D-08. 1 2 0.00043692 0.00000016 0.00000030 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.79054 2.40766 2.79795 2.62497 1.92862 2.65127 2.76316 1.92894 2.93169 2.93333 2.92971 2.10476 2.92434 2.93508 2.08914 2.92916 2.09075 2.10355 2.91870 2.09888 2.09335 2.09321 2.09249 2.08809 2.09657 2.91955 2.09878 2.09621 2.08859 2.09131 2.08920 2.88351 2.09214 2.08983 2.08561 2.08822 2.11755 2.06264 2.09973 2.10555 2.11184 2.05147 1.91922 1.96418 1.87566 1.93781 1.87955 1.88406 1.91481 1.95572 1.85439 1.92823 1.91889 1.89015 1.95731 1.92743 1.89580 1.90127 1.93176 1.84721 1.96066 1.90286 1.91433 1.90907 1.91676 1.85722 1.96874 1.87954 1.91723 1.89552 1.93224 1.86684 1.95714 1.89769 1.88611 1.94043 1.91150 1.86805 2.00092 1.89969 1.89179 1.91192 1.90169 1.85195 1.95253 1.93626 1.93798 1.87999 1.87447 1.87945 2.14333 2.13171 2.00815 1.96685 1.92765 1.86144 1.90418 1.90815 1.89392 1.88855 1.86033 1.85874 1.95423 1.95381 1.94226 -2.73530 1.39936 -0.66176 0.49294 -1.65559 2.56647 -0.00564 3.13379 3.04748 -0.09627 0.02936 -3.11009 2.98548 -0.15397 1.91367 -2.23488 -0.18019 -1.04869 1.08594 3.14064 0.94393 3.06802 -1.19671 3.11407 -1.04503 0.97343 -1.09724 1.02684 3.04530 -0.95953 1.15954 -3.09642 3.13835 -1.02577 1.00145 1.07922 -3.08490 -1.05768 1.11219 -1.03557 -3.04250 -3.01114 1.12427 -0.88265 -0.95475 -3.10252 1.17374 -1.24016 2.95170 0.92453 0.92450 -1.16683 3.08918 3.00973 0.91840 -1.10877 1.20929 -0.94357 -2.96542 -0.93164 -3.08451 1.17683 -3.03415 1.09617 -0.92568 -0.95019 1.13191 -3.10658 -3.08917 -1.00707 1.03762 1.16995 -3.03114 -0.98644 0.97024 3.09889 -1.12349 -1.14526 0.98339 3.04419 3.10576 -1.04877 1.01203 -1.11551 0.98430 3.07370 1.02566 3.12548 -1.06830 3.04458 -1.13879 0.95061 1.11106 -0.93409 -3.12916 -1.03673 -3.08188 1.00623 -3.10543 1.13261 -1.06246 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00000 -0.00008 0.00000 0.00005 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00006 0.00006 -0.00001 0.00001 0.00001 -0.00003 -0.00005 0.00001 0.00003 0.00003 0.00002 0.00071 0.00072 0.00072 0.00161 0.00162 0.00162 -0.00017 -0.00016 -0.00109 -0.00108 -0.00022 -0.00024 -0.00079 -0.00081 -0.00003 -0.00009 -0.00008 0.00051 0.00045 0.00047 0.00004 0.00005 0.00002 0.00004 0.00004 0.00002 0.00007 0.00007 0.00005 0.00005 0.00011 0.00007 0.00001 0.00006 0.00002 0.00005 0.00010 0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00005 0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 -0.00008 -0.00006 -0.00007 -0.00008 -0.00007 -0.00007 -0.00005 -0.00003 -0.00003 -0.00008 -0.00004 -0.00008 -0.00011 -0.00007 -0.00012 -0.00009 -0.00005 -0.00010 -0.00015 -0.00014 -0.00015 -0.00012 -0.00010 -0.00011 -0.00015 -0.00013 -0.00014 -0.00024 -0.00017 -0.00023 -0.00015 -0.00008 -0.00014 -0.00016 -0.00009 -0.00016 2.79060 2.40764 2.79795 2.62497 1.92862 2.65127 2.76321 1.92895 2.93166 2.93332 2.92971 2.10476 2.92433 2.93507 2.08913 2.92916 2.09075 2.10356 2.91869 2.09888 2.09336 2.09322 2.09248 2.08810 2.09656 2.91953 2.09879 2.09621 2.08858 2.09131 2.08920 2.88349 2.09215 2.08982 2.08559 2.08822 2.11754 2.06255 2.09974 2.10554 2.11185 2.05139 1.91922 1.96423 1.87567 1.93778 1.87952 1.88405 1.91480 1.95574 1.85436 1.92821 1.91892 1.89016 1.95731 1.92743 1.89582 1.90128 1.93176 1.84718 1.96067 1.90286 1.91432 1.90911 1.91675 1.85719 1.96872 1.87956 1.91723 1.89552 1.93225 1.86683 1.95719 1.89771 1.88609 1.94040 1.91149 1.86804 2.00095 1.89970 1.89178 1.91191 1.90169 1.85193 1.95253 1.93628 1.93797 1.88000 1.87447 1.87944 2.14335 2.13174 2.00809 1.96683 1.92760 1.86149 1.90417 1.90816 1.89394 1.88852 1.86027 1.85875 1.95426 1.95384 1.94227 -2.73458 1.40008 -0.66104 0.49455 -1.65397 2.56809 -0.00582 3.13363 3.04639 -0.09734 0.02914 -3.11033 2.98469 -0.15478 1.91364 -2.23498 -0.18026 -1.04818 1.08639 3.14111 0.94397 3.06807 -1.19668 3.11410 -1.04499 0.97344 -1.09718 1.02692 3.04535 -0.95947 1.15964 -3.09636 3.13836 -1.02571 1.00148 1.07927 -3.08480 -1.05761 1.11219 -1.03560 -3.04250 -3.01113 1.12426 -0.88264 -0.95479 -3.10258 1.17370 -1.24016 2.95169 0.92451 0.92451 -1.16682 3.08919 3.00976 0.91842 -1.10876 1.20934 -0.94354 -2.96537 -0.93160 -3.08447 1.17688 -3.03413 1.09618 -0.92566 -0.95026 1.13185 -3.10665 -3.08925 -1.00714 1.03755 1.16991 -3.03117 -0.98648 0.97016 3.09885 -1.12358 -1.14537 0.98332 3.04408 3.10567 -1.04882 1.01194 -1.11567 0.98417 3.07356 1.02555 3.12538 -1.06841 3.04443 -1.13892 0.95047 1.11082 -0.93425 -3.12939 -1.03688 -3.08196 1.00609 -3.10559 1.13252 -1.06262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000005 0.003488 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.382101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 6 13 28 13 14 32 7 8 11 16 9 10 17 9 18 19 10 20 21 22 23 24 25 12 26 27 29 30 31 15 33 34 35 36 1.4767 1.2741 1.4806 1.3891 1.0206 1.403 1.4622 1.0208 1.5514 1.5522 1.5503 1.1138 1.5475 1.5532 1.1055 1.55 1.1064 1.1132 1.5445 1.1107 1.1078 1.1077 1.1073 1.105 1.1095 1.545 1.1106 1.1093 1.1052 1.1067 1.1056 1.5259 1.1071 1.1059 1.1037 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 13 13 13 14 7 7 7 8 8 11 3 3 3 9 9 10 5 5 5 9 9 18 5 5 5 10 10 20 6 6 6 7 7 22 6 6 6 8 8 24 5 5 5 12 12 26 11 11 11 29 29 30 2 2 3 4 4 4 15 15 33 1 1 1 14 14 35 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 14 14 14 14 14 14 15 15 15 15 15 15 13 28 28 14 32 32 8 11 16 11 16 16 9 10 17 10 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 29 30 31 30 31 31 3 4 4 15 33 34 33 34 34 14 35 36 35 36 36 121.3264 118.1803 120.3057 120.639 120.9998 117.5408 109.9632 112.539 107.4672 111.0286 107.6902 107.9487 109.7103 112.0544 106.2489 110.4795 109.9443 108.2978 112.1453 110.4334 108.6213 108.935 110.6818 105.8376 112.3377 109.0257 109.6829 109.3819 109.8221 106.4109 112.8005 107.6897 109.8495 108.6056 110.7094 106.962 112.1356 108.7298 108.066 111.1784 109.5211 107.0316 114.6445 108.844 108.3916 109.5449 108.959 106.1089 111.8716 110.9396 111.0381 107.7157 107.3992 107.6846 122.8035 122.138 115.0584 112.6919 110.4465 106.6524 109.1012 109.3287 108.5139 108.206 106.5888 106.4982 111.9693 111.9453 111.283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 13 28 28 28 6 6 28 28 14 14 32 32 13 13 13 32 32 32 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 26 26 26 27 27 27 4 4 4 33 33 33 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 9 10 17 9 10 17 2 4 2 4 2 3 2 3 15 33 34 15 33 34 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 12 26 27 12 26 27 12 26 27 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 29 30 31 29 30 31 29 30 31 1 35 36 1 35 36 1 35 -156.7209 80.1773 -37.9163 28.2433 -94.8584 147.048 -0.3234 179.5531 174.6079 -5.5156 1.6824 -178.1951 171.0553 -8.8221 109.645 -128.0494 -10.3241 -60.0855 62.2201 179.9453 54.0834 175.7845 -68.5663 178.423 -59.876 55.7732 -62.8674 58.8336 174.4828 -54.9768 66.4365 -177.4121 179.8142 -58.7724 57.379 61.8347 -176.7519 -60.6005 63.7241 -59.334 -174.3224 -172.5259 64.416 -50.5723 -54.7032 -177.7613 67.2503 -71.0557 169.1197 52.9714 52.9699 -66.8546 176.9971 172.4449 52.6203 -63.5279 69.2873 -54.0628 -169.9063 -53.3793 -176.7293 67.4272 -173.8441 62.8058 -53.0377 -54.4417 64.8536 -177.994 -176.9964 -57.7011 59.4513 67.0333 -173.6714 -56.519 55.5906 177.5534 -64.3713 -65.6188 56.344 174.4193 177.947 -60.0901 57.9852 -63.9142 56.3965 176.1101 58.7663 179.0769 -61.2094 174.4416 -65.2477 54.466 63.6589 -53.5193 -179.2875 -59.4005 -176.5787 57.653 -177.9278 64.894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.1289031999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36FO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.427646 0.000000 4.856217 2.316882 0.000000 3.034884 2.319513 2.396881 0.000000 8.485566 5.562832 3.753734 5.834175 0.000000 6.196937 2.805537 1.496040 3.756558 2.997108 0.000000 7.644768 5.216640 3.122832 5.353761 1.541390 2.565852 0.000000 7.787354 4.579378 3.152782 4.898591 1.542768 2.562448 2.527752 0.000000 6.994976 4.210872 2.466054 4.855078 2.542605 1.541107 1.532735 2.965345 0.000000 7.168056 3.395178 2.518717 4.360551 2.537442 1.542623 2.964356 1.531278 2.549080 0.000000 9.361779 6.839271 4.910351 6.734024 1.542449 4.430928 2.545718 2.529355 3.911144 3.896027 0.000000 10.475559 8.047196 6.036460 8.014823 2.553552 5.432179 3.153166 3.890883 4.541716 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13092 0.86145 1.01678 0.91876 1.40927 1.11809 1.41925 0.49513 0.33850 0.50501 1.13241 0.85929 0.96679 0.83755 1.24661 1.06334 1.11263 0.41355 0.24277 0.39312 1.15922 0.83108 0.82430 0.74291 0.95459 1.00732 1.13000 0.15288 0.22153 0.38741 1.15924 0.83109 0.82695 0.73558 0.96281 0.96523 1.15537 0.18625 0.14551 0.42706 1.17433 0.81414 0.72407 0.53736 0.87403 0.87533 0.86632 0.01641 0.04258 -0.00151 1.17439 0.81414 0.72899 0.60025 0.84043 0.85257 0.88160 0.04686 0.06451 0.06673 1.17427 0.81419 0.72212 0.62610 0.88946 0.88408 0.89452 0.17792 0.15027 0.16040 1.17428 0.81418 0.72159 0.63245 0.88386 0.89663 0.88631 0.14728 0.17688 0.15179 1.17426 0.81416 0.72076 0.64678 0.88954 0.89336 0.88728 0.10668 0.16171 0.15413 1.17427 0.81416 0.72210 0.63299 0.89880 0.88711 0.88347 0.14689 0.15174 0.12695 1.17429 0.81421 0.72394 0.63257 0.87695 0.89963 0.88541 0.09923 0.16020 0.14859 1.17422 0.81433 0.72557 0.67716 0.89271 0.91959 0.90940 0.17495 0.22776 0.20694 1.17447 0.81439 0.79441 0.14650 0.85794 0.85586 0.79238 0.07640 0.07449 0.14915 1.17432 0.81429 0.73339 0.62958 0.77214 0.96012 0.90322 0.06360 0.22109 0.13605 1.17445 0.81419 0.76809 0.55197 0.96363 0.64717 0.95609 0.15789 0.02544 0.13524 0.51358 0.29463 0.50585 0.24041 0.51588 0.26554 0.51725 0.29629 0.51587 0.28859 0.51525 0.27608 0.51326 0.28488 0.51231 0.26972 0.51244 0.25293 0.51354 0.28364 0.51533 0.28768 0.51500 0.28248 0.50103 0.21756 0.51646 0.26422 0.51485 0.27006 0.51502 0.26519 0.49883 0.21280 0.50794 0.25542 0.49935 0.25826 0.51309 0.26802 0.51601 0.29507 -2.1155 1.1516 0.8078 2.5405 -91.7030 -97.3213 -91.4905 -1.6823 4.1038 1.2415 1.8020 -3.8164 2.0144 -1.6823 4.1038 1.2415 44.3583 -7.8557 -12.8754 -16.3348 -46.8238 12.0508 15.7712 -5.1673 1.4987 0.6729 -5877.4361 -667.3803 -532.6108 -161.9172 5.9120 62.8588 -0.1486 -48.6113 -4.3895 -1212.8102 -1039.8987 -188.4404 11.0364 -2.7309 27.1681 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 0 195.1289031999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36FO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.842463 0.000000 5.001863 2.338891 0.000000 2.935577 2.343813 2.355580 0.000000 8.471964 5.556878 3.741146 5.856416 0.000000 6.389766 2.855703 1.480612 3.742886 3.032072 0.000000 7.628137 5.252183 3.114623 5.290015 1.551385 2.580013 0.000000 7.820229 4.500448 3.127810 5.001627 1.552249 2.570150 2.541777 0.000000 7.136773 4.303474 2.476380 4.786801 2.573400 1.547493 1.550046 2.972888 0.000000 7.362357 3.365309 2.516255 4.487543 2.572425 1.553175 2.983168 1.544509 2.547340 0.000000 9.231802 6.803556 4.900846 6.756890 1.550337 4.471543 2.579575 2.557362 3.959080 3.941540 0.000000 10.269928 8.057659 6.017384 7.964165 2.605374 5.495678 3.165965 3.959384 4.599173 5.172855 1.544957 0.000000 4.182514 1.274081 1.389072 1.402993 4.975287 2.502063 4.494646 4.072223 3.759019 3.264844 6.098044 7.314858 0.000000 2.432478 2.831815 3.717410 1.462203 7.224622 4.987863 6.731774 6.235377 6.146578 5.618980 8.119072 9.378169 2.489455 0.000000 1.476691 3.811016 4.609517 2.487534 8.276222 5.868119 7.554213 7.451697 6.851871 6.759303 9.208976 10.349993 3.497367 1.525888 0.000000 9.317766 6.022241 4.419082 6.653375 1.113792 3.385474 2.164401 2.168115 2.810631 2.806220 2.169868 2.795628 5.622946 7.989634 9.020839 0.000000 6.463754 2.548946 2.080963 3.964020 4.003550 1.105523 3.527457 3.506569 2.187244 2.170876 5.498555 6.460264 2.618824 5.011559 5.754966 4.156859 0.000000 8.371143 6.248442 4.094259 6.228445 2.197573 3.522193 1.106376 3.508505 2.177082 3.981114 2.836492 2.834895 5.482891 7.680702 8.393688 2.495061 4.342389 0.000000 6.896891 5.173261 2.872305 4.729691 2.179164 2.902840 1.113152 2.838050 2.204659 3.426982 2.778380 3.473249 4.205250 6.188549 6.987812 3.081452 3.921550 1.770704 0.000000 7.089799 4.325277 2.848131 4.352841 2.183377 2.857410 2.824482 1.110677 3.385570 2.181216 2.779411 4.264681 3.685826 5.581764 6.837388 3.086787 3.865362 3.842420 2.667591 0.000000 8.673296 5.163060 4.120199 5.811478 2.189728 3.525548 3.504286 1.107754 3.981180 2.184717 2.777289 4.190096 4.895899 6.932694 8.243438 2.500416 4.334346 4.355036 3.841493 1.776494 0.000000 8.102664 4.885763 3.409732 5.726261 2.841878 2.159490 2.173749 3.375320 1.107677 2.813595 4.276544 4.739340 4.575931 7.021465 7.716605 2.624718 2.444373 2.478292 3.103892 4.059216 4.205910 0.000000 6.711036 4.503874 2.673805 4.726754 3.534854 2.187351 2.200604 3.980571 1.107298 3.509130 4.772887 5.251318 3.863962 6.063075 6.532861 3.821965 2.548024 2.521708 2.533442 4.215790 5.030887 1.780086 0.000000 7.092141 2.804771 2.713592 4.172480 3.535311 2.176115 3.985159 2.199906 3.496482 1.104968 4.752024 6.098818 2.975529 5.092906 6.343109 3.821970 2.505631 5.027354 4.252962 2.511875 2.540899 3.812942 4.336392 0.000000 8.309955 4.053206 3.444382 5.471593 2.851682 2.170714 3.392653 2.182106 2.826173 1.109455 4.268823 5.324960 4.167096 6.548578 7.631839 2.630995 2.433065 4.208378 4.101607 3.096431 2.504432 2.639177 3.832625 1.780444 0.000000 8.600970 6.693428 4.712035 6.285535 2.179295 4.628896 2.808968 2.823156 4.238143 4.248577 1.110627 2.183680 5.842991 7.629052 8.706982 3.086441 5.719927 3.173068 2.546980 2.587922 3.166916 4.798906 4.917506 4.933553 4.816782 0.000000 9.862800 7.162604 5.504315 7.270985 2.172373 5.021012 3.519638 2.703415 4.739458 4.162956 1.109266 2.175073 6.579226 8.553137 9.755269 2.530145 6.004137 3.859860 3.761295 2.995961 2.458475 4.957173 5.657136 4.829360 4.397493 1.774155 0.000000 4.898542 3.245385 1.020581 2.530577 3.597943 2.158937 2.800535 3.241016 2.606773 3.095458 4.522616 5.564490 2.098059 3.991162 4.810710 4.444598 2.949542 3.711102 2.224141 2.750427 4.283327 3.682430 2.678942 3.434797 4.060410 4.159388 5.239232 0.000000 9.897648 8.052915 5.868419 7.794697 2.922845 5.441559 2.900776 4.373687 4.339967 5.434216 2.209219 1.105235 7.216979 9.241869 10.078422 3.211205 6.387110 2.284211 3.102290 4.586253 4.839111 4.557528 4.780818 6.412584 5.651092 2.540645 3.108603 5.316082 0.000000 10.971496 8.379557 6.459383 8.561988 2.852021 5.699124 3.521450 4.245111 4.742510 5.294494 2.198568 1.106674 7.765403 9.972182 10.946956 2.587795 6.555302 3.093380 4.110591 4.794338 4.367086 4.620799 5.453956 6.267596 5.212963 3.110058 2.560239 6.146250 1.786241 0.000000 10.933885 8.935975 6.897614 8.700879 3.556831 6.485970 4.178870 4.747968 5.656882 6.084378 2.198973 1.105557 8.153244 10.090105 11.091970 3.794392 7.483813 3.860328 4.318160 4.924172 4.834387 5.839979 6.284145 6.937547 6.277192 2.543956 2.491447 6.376397 1.781731 1.786147 0.000000 2.716084 3.253941 2.551184 1.020752 5.796378 4.029170 5.090756 5.143269 4.792704 4.869371 6.546055 7.657642 2.117899 2.135467 2.809771 6.684162 4.421949 5.942341 4.360328 4.394322 6.020706 5.824833 4.623297 4.735932 5.892953 5.959882 7.154843 2.308953 7.392366 8.345748 8.340683 0.000000 2.662432 3.663160 4.385645 2.120084 7.616858 5.702592 7.246187 6.563871 6.855619 6.149419 8.345023 9.653480 3.263551 1.107114 2.158626 8.456509 5.862370 8.214717 6.607622 5.780761 7.168136 7.774626 6.845758 5.564387 7.137931 7.752699 8.707041 4.516552 9.568779 10.321390 10.269795 2.531168 0.000000 3.394199 2.315821 3.882972 2.070702 7.337687 4.923176 6.975622 6.218856 6.247782 5.409295 8.345457 9.659929 2.506754 1.105891 2.160646 7.994542 4.777218 7.970537 6.585996 5.698563 6.824242 7.001747 6.268001 4.732779 6.237410 7.972887 8.692271 4.400469 9.607494 10.159897 10.416229 2.987812 1.796175 0.000000 2.080690 3.621482 4.424578 2.736766 8.156227 5.538801 7.316533 7.437408 6.439563 6.597146 9.211564 10.272932 3.403982 2.192358 1.103656 8.812185 5.274971 8.094865 6.855957 6.955518 8.292675 7.227957 6.014326 6.275468 7.373607 8.807048 9.819440 4.719818 9.945878 10.793899 11.089630 3.090743 3.094290 2.557808 0.000000 2.080515 4.522161 5.617697 3.449687 9.275383 6.831553 8.615269 8.366191 7.888485 7.635713 10.205082 11.388397 4.414003 2.193116 1.105039 10.007204 6.650749 9.475883 8.059569 7.745509 9.094315 8.720091 7.593018 7.116146 8.483604 9.695096 10.699940 5.867903 11.148281 11.983297 12.116418 3.831872 2.508562 2.531979 1.823328 0.000000 1.1949877 0.2085841 0.1967163 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= 187 187 187 187 187 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7761 LenP2D= 25239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.69D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -715.082742924112 -715.082578028940 0.000164895173 -715.344215992398 -0.261637963458 -715.324827889235 0.019388103162 -715.436645909618 -0.111818020383 -715.450513525128 -0.013867615510 -715.450821330805 -0.000307805676 -715.450857934766 -0.000036603961 -715.450864549119 -0.000006614353 -715.450775266569 0.000089282551 -715.450775704049 -0.000000437480 -715.450775696466 0.000000007583 -715.450775841536 -0.000000145070 -715.450775866182 -0.000000024646 -715.450775866601 -0.000000000419 -715.450775866654 -0.000000000053 -715.450775866633 0.000000000021 -715.450775867 17 7.122786584093e+02 -3.761893845156e+03 1.288918716849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.32303163e-01 4.53093266e-01 3.17811735e-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 9 8 7 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 1 1 0.008170473 0.065539479 -0.001230770 0.019006164 -0.057583929 -0.015184153 0.002764455 -0.012281117 0.004244933 0.004629764 -0.005654434 -0.009376714 -0.000449819 0.003623050 0.008405098 0.011277603 -0.001350417 -0.011162449 -0.005622718 -0.000602847 -0.004436761 -0.003255882 -0.004324320 -0.000558593 0.002130530 -0.001464488 -0.010438957 0.005527647 -0.009167553 0.003683181 -0.001759602 -0.004163023 0.002300343 -0.004193891 0.004573578 0.000705392 -0.020000610 0.059766204 0.016386006 -0.003833014 -0.011789346 0.009300319 -0.004728122 -0.050890216 -0.000266985 0.001793134 0.002027006 0.001434656 -0.004157294 0.010218467 0.008557030 0.001099316 0.000161805 -0.000738421 0.001257031 0.002150757 0.003675474 0.000989595 0.003786045 0.000885196 -0.000817291 -0.000156311 0.000291193 -0.001697122 -0.000744344 0.001539757 0.001657332 -0.001519298 0.001009652 0.001115783 0.000733376 -0.002032574 -0.001858279 0.000549102 -0.001478262 0.002352740 0.001122817 -0.000355801 -0.000249329 -0.001272632 0.000110795 0.002410260 0.004743286 0.001795401 0.001366915 0.003806516 -0.004458246 -0.002768413 -0.005837935 -0.001936087 -0.004413445 0.003872325 0.003014937 -0.004075374 0.003123779 0.000973009 0.001801235 -0.000711587 -0.006789507 -0.002876767 0.009936725 -0.003127099 -0.001678407 -0.005318364 0.003530090 -0.000914596 -0.004902157 0.001728916 0.065539479 0.012585552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -715.465696693385 -715.465758210194 -0.000061516809 -715.465757837184 0.000000373010 -715.465738547247 0.000019289937 -715.465738868493 -0.000000321247 -715.465738821570 0.000000046924 -715.465739083555 -0.000000261985 -715.465739097680 -0.000000014125 -715.465739097916 -0.000000000237 -715.465739097952 -0.000000000036 -715.465739097971 -0.000000000019 -715.465739098 11 7.118509426491e+02 -3.743292178782e+03 1.279960333092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -24.242649 -18.716691 -14.017037 -14.012762 -10.015642 -9.971677 -9.938035 -9.931998 -9.897624 -9.897073 -9.895680 -9.890436 -9.886118 -9.883219 -9.882545 -1.058074 -0.945772 -0.844457 -0.828656 -0.750962 -0.703826 -0.683308 -0.668978 -0.644774 -0.586008 -0.564745 -0.549975 -0.539711 -0.515925 -0.510778 -0.492878 -0.453267 -0.428948 -0.427538 -0.418197 -0.406498 -0.396211 -0.389516 -0.384708 -0.375834 -0.363799 -0.361887 -0.349582 -0.340833 -0.333186 -0.330676 -0.326295 -0.309989 -0.304141 -0.298467 -0.292036 -0.288176 -0.284494 -0.272709 -0.259464 -0.254418 -0.210590 -0.202557 -0.198918 0.013503 0.026488 0.044084 0.082938 0.084251 0.093365 0.095991 0.104443 0.107585 0.113013 0.122721 0.127394 0.131480 0.137865 0.143718 0.150115 0.152229 0.158422 0.159763 0.164982 0.172449 0.179225 0.183432 0.186479 0.193663 0.197199 0.199417 0.206531 0.217162 0.219876 0.225885 0.229713 0.232853 0.246446 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15.957219 15.957651 15.958296 15.957656 15.957092 15.957569 3.669164 2.314350 2.224208 1.862269 1.373806 1.475288 1.644471 1.390480 1.492310 1.656031 1.451077 1.368017 1.643941 1.380998 1.424567 1.227408 1.237232 1.110065 1.996360 1.318394 1.333899 1.103636 1.224106 1.182823 1.428591 1.217682 1.547034 1.385732 1.526580 1.663873 1.339904 1.334740 1.324435 1.246284 1.162137 1.749533 2.157981 2.705486 1.105860 1.379250 1.395190 2.126342 2.238813 1.861606 2.223695 2.181864 1.514471 1.027742 1.303398 1.194980 1.162316 1.198629 1.300371 1.043750 1.215477 1.209667 1.566859 1.129429 1.097755 1.064914 1.205409 1.129719 1.421591 1.255487 1.257158 1.345507 1.353101 1.426355 1.446564 1.049667 1.373017 1.319516 1.368193 1.204567 1.215634 1.770963 1.147212 1.667389 1.198491 1.642581 1.651044 1.210134 1.368930 1.316315 1.436645 1.599598 1.609925 1.818893 1.676532 1.613428 1.792748 1.866817 1.980034 2.080495 2.206024 1.992569 1.818873 2.003295 2.547871 2.140722 2.356910 2.281912 2.267719 2.199618 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13100 0.86142 1.01892 0.93557 1.40967 1.08255 1.41502 0.51442 0.37239 0.51695 1.13250 0.85924 0.96848 0.85777 1.25186 1.02460 1.11099 0.44170 0.24849 0.42686 1.15911 0.83121 0.81754 0.71630 0.97748 0.97467 1.17008 0.18335 0.15747 0.44771 1.15910 0.83128 0.81617 0.70548 0.97748 0.96483 1.18248 0.18512 0.14578 0.44522 1.17435 0.81415 0.72393 0.54383 0.87188 0.87260 0.86215 0.03317 0.04759 -0.00041 1.17438 0.81415 0.73105 0.58700 0.83958 0.85892 0.88187 0.03796 0.04639 0.05389 1.17430 0.81420 0.72124 0.63817 0.88491 0.87961 0.88999 0.16924 0.15326 0.15294 1.17430 0.81420 0.72115 0.64113 0.88252 0.89122 0.88279 0.13545 0.16304 0.15375 1.17428 0.81417 0.71999 0.66030 0.88738 0.88957 0.88540 0.12683 0.15933 0.15518 1.17429 0.81418 0.72255 0.64063 0.89690 0.88244 0.88058 0.14611 0.15226 0.12721 1.17431 0.81422 0.72345 0.63661 0.87699 0.89167 0.88146 0.10888 0.14221 0.14994 1.17425 0.81436 0.72383 0.68952 0.88862 0.90885 0.90454 0.18266 0.21858 0.20796 1.17449 0.81448 0.79272 0.11573 0.84930 0.85830 0.78609 0.09859 0.05299 0.15421 1.17427 0.81430 0.73374 0.61493 0.77779 0.97039 0.91025 0.03597 0.19519 0.14656 1.17456 0.81415 0.76737 0.58387 0.95588 0.60117 0.96576 0.13757 0.03110 0.16024 0.51528 0.29611 0.51474 0.22931 0.51583 0.26447 0.51486 0.31161 0.51274 0.28995 0.51469 0.28425 0.51262 0.28421 0.51332 0.27147 0.51213 0.24478 0.51327 0.29239 0.51351 0.29434 0.51420 0.28525 0.49863 0.21538 0.51279 0.26942 0.51063 0.27846 0.51094 0.27284 0.49506 0.20819 0.51170 0.25518 0.49992 0.24441 0.51283 0.26987 0.51398 0.28587 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 F O N 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 H H -0.257913 -0.322501 -0.434933 -0.412935 0.056754 -0.025189 -0.477856 -0.459548 -0.472428 -0.437154 -0.399745 -0.713171 0.303087 -0.373380 -0.191663 0.188607 0.255952 0.219695 0.173523 0.197313 0.201062 0.203167 0.215216 0.243086 0.194344 0.192153 0.200559 0.285989 0.217783 0.210904 0.216220 0.296752 0.233129 0.255673 0.217295 0.200152 0.00000 -7.31857840e-01 5.99409105e-01 2.75283826e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8602 1.5235 0.0700 2.4055 -89.0556 -101.0046 -90.5988 -2.2518 3.1303 0.7922 4.4974 -7.4516 2.9542 -2.2518 3.1303 0.7922 67.9060 -4.8611 -13.5204 -27.6640 -51.1817 7.2982 18.5910 -4.0310 -4.0408 -1.7269 -5676.3916 -833.7173 -512.0652 -215.3839 -18.1658 6.9469 -14.8742 -53.3235 -17.0002 -1288.6333 -1030.0097 -210.6151 -4.7265 -18.4200 14.9779 0 -715.4657391 3.625E-9 1.303E-5 3.3437026,-5.5400827,2.1963801,-1.6741572,2.3272955,0.5889671 C01 [X(C11H21F1N2O1)] -0.7318578 0.5994091 0.0275284 @ -0.000003575 0.000012494 0.000013142 -0.000012596 0.000044284 -0.000012985 0.000014868 0.000018962 -0.000002583 -0.000025661 0.000005558 -0.000007688 0.000003822 0.000010170 -0.000015014 -0.000009616 -0.000000737 -0.000015984 -0.000003192 -0.000004611 0.000013629 0.000007470 -0.000009879 -0.000010179 0.000006330 0.000017702 0.000005123 -0.000007245 0.000016393 -0.000014580 -0.000005068 -0.000007521 0.000000837 0.000007341 -0.000002269 0.000013359 0.000019742 -0.000067266 -0.000003103 0.000023565 -0.000015669 -0.000003801 -0.000009864 -0.000018101 0.000008327 -0.000000401 0.000002462 -0.000005278 -0.000000893 0.000009653 -0.000013371 0.000000825 0.000016329 0.000010166 0.000000913 0.000007232 0.000009813 -0.000001966 -0.000012372 -0.000002620 -0.000003309 -0.000015592 -0.000009614 -0.000002012 0.000018775 -0.000012618 -0.000001429 0.000020534 -0.000000928 -0.000001425 -0.000008344 -0.000014450 0.000000228 0.000001906 -0.000020969 0.000001151 -0.000008855 0.000013684 0.000001153 -0.000012116 0.000003627 -0.000012055 -0.000001664 0.000019670 0.000000304 0.000006266 0.000018612 -0.000000727 0.000005814 0.000004480 -0.000001141 -0.000006037 0.000016455 0.000010024 0.000003483 0.000001176 -0.000001815 -0.000022137 0.000009251 0.000002676 -0.000008379 -0.000004361 0.000001382 0.000011019 0.000005508 0.000002196 -0.000007487 0.000003269 195.1289031999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36FO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000278333 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.1289031999999 0 1 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36FO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23602.inp" -scrdir="/scratch/" chk=000278333-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278333 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 19 16 14 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 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (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| 0.000443 0.000097 0.104611 0.028534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.569662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.0151539712 192 444 192 59 59 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 36 36 36 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 0 195.1289031999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36FO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.842463 0.000000 5.001863 2.338890 0.000000 2.935576 2.343813 2.355580 0.000000 8.471965 5.556879 3.741147 5.856417 0.000000 6.389766 2.855703 1.480612 3.742886 3.032072 0.000000 7.628138 5.252184 3.114624 5.290016 1.551385 2.580013 0.000000 7.820229 4.500448 3.127811 5.001627 1.552250 2.570150 2.541777 0.000000 7.136773 4.303475 2.476380 4.786801 2.573401 1.547494 1.550046 2.972889 0.000000 7.362357 3.365309 2.516254 4.487544 2.572425 1.553175 2.983169 1.544510 2.547340 0.000000 9.231802 6.803556 4.900846 6.756891 1.550338 4.471543 2.579575 2.557362 3.959081 3.941541 0.000000 10.269928 8.057659 6.017384 7.964165 2.605374 5.495678 3.165964 3.959384 4.599173 5.172855 1.544957 0.000000 4.182514 1.274082 1.389072 1.402993 4.975287 2.502063 4.494647 4.072223 3.759019 3.264843 6.098044 7.314858 0.000000 2.432478 2.831815 3.717410 1.462203 7.224622 4.987863 6.731774 6.235377 6.146578 5.618980 8.119072 9.378169 2.489455 0.000000 1.476691 3.811016 4.609517 2.487534 8.276223 5.868119 7.554213 7.451697 6.851871 6.759302 9.208977 10.349993 3.497367 1.525888 0.000000 9.317766 6.022241 4.419082 6.653375 1.113791 3.385473 2.164401 2.168115 2.810632 2.806220 2.169868 2.795627 5.622946 7.989634 9.020839 0.000000 6.463755 2.548947 2.080964 3.964021 4.003550 1.105524 3.527457 3.506570 2.187244 2.170877 5.498555 6.460264 2.618824 5.011559 5.754966 4.156859 0.000000 8.371143 6.248442 4.094259 6.228445 2.197572 3.522192 1.106376 3.508504 2.177082 3.981114 2.836492 2.834895 5.482891 7.680701 8.393688 2.495061 4.342389 0.000000 6.896890 5.173261 2.872305 4.729691 2.179165 2.902840 1.113153 2.838050 2.204659 3.426982 2.778380 3.473249 4.205249 6.188548 6.987812 3.081452 3.921551 1.770705 0.000000 7.089799 4.325277 2.848131 4.352841 2.183377 2.857410 2.824482 1.110677 3.385570 2.181216 2.779411 4.264680 3.685826 5.581764 6.837388 3.086787 3.865362 3.842419 2.667591 0.000000 8.673296 5.163060 4.120199 5.811478 2.189728 3.525548 3.504286 1.107754 3.981181 2.184717 2.777289 4.190096 4.895898 6.932694 8.243438 2.500416 4.334346 4.355035 3.841493 1.776495 0.000000 8.102664 4.885763 3.409732 5.726261 2.841878 2.159489 2.173748 3.375320 1.107677 2.813595 4.276544 4.739340 4.575931 7.021465 7.716605 2.624719 2.444372 2.478291 3.103892 4.059216 4.205910 0.000000 6.711036 4.503874 2.673806 4.726754 3.534854 2.187351 2.200605 3.980571 1.107297 3.509130 4.772888 5.251318 3.863962 6.063075 6.532861 3.821966 2.548024 2.521708 2.533443 4.215790 5.030887 1.780085 0.000000 7.092141 2.804771 2.713591 4.172480 3.535310 2.176114 3.985159 2.199906 3.496482 1.104968 4.752025 6.098817 2.975529 5.092906 6.343109 3.821970 2.505631 5.027354 4.252961 2.511874 2.540899 3.812942 4.336392 0.000000 8.309955 4.053206 3.444382 5.471594 2.851682 2.170714 3.392653 2.182106 2.826174 1.109455 4.268824 5.324960 4.167096 6.548578 7.631839 2.630995 2.433065 4.208378 4.101607 3.096431 2.504432 2.639177 3.832625 1.780444 0.000000 8.600969 6.693428 4.712034 6.285535 2.179295 4.628895 2.808967 2.823156 4.238142 4.248577 1.110628 2.183680 5.842990 7.629052 8.706981 3.086441 5.719927 3.173068 2.546979 2.587921 3.166916 4.798906 4.917506 4.933553 4.816782 0.000000 9.862800 7.162604 5.504315 7.270985 2.172373 5.021012 3.519638 2.703415 4.739459 4.162957 1.109266 2.175073 6.579226 8.553137 9.755269 2.530144 6.004137 3.859859 3.761296 2.995962 2.458476 4.957173 5.657137 4.829360 4.397494 1.774155 0.000000 4.898542 3.245385 1.020582 2.530577 3.597944 2.158937 2.800536 3.241016 2.606773 3.095458 4.522617 5.564490 2.098058 3.991162 4.810710 4.444598 2.949543 3.711102 2.224141 2.750427 4.283328 3.682430 2.678942 3.434797 4.060410 4.159388 5.239232 0.000000 9.897648 8.052915 5.868419 7.794697 2.922845 5.441559 2.900775 4.373687 4.339967 5.434216 2.209219 1.105234 7.216978 9.241869 10.078422 3.211205 6.387110 2.284211 3.102291 4.586253 4.839110 4.557528 4.780819 6.412583 5.651092 2.540645 3.108602 5.316082 0.000000 10.971496 8.379557 6.459383 8.561988 2.852021 5.699124 3.521450 4.245111 4.742511 5.294494 2.198567 1.106674 7.765403 9.972182 10.946956 2.587795 6.555302 3.093380 4.110591 4.794338 4.367086 4.620799 5.453956 6.267595 5.212963 3.110058 2.560238 6.146251 1.786241 0.000000 10.933886 8.935976 6.897614 8.700879 3.556831 6.485970 4.178870 4.747968 5.656883 6.084379 2.198973 1.105558 8.153244 10.090105 11.091971 3.794393 7.483813 3.860329 4.318161 4.924173 4.834387 5.839980 6.284145 6.937547 6.277193 2.543957 2.491447 6.376398 1.781731 1.786147 0.000000 2.716084 3.253941 2.551184 1.020752 5.796379 4.029170 5.090756 5.143269 4.792704 4.869371 6.546055 7.657642 2.117899 2.135467 2.809770 6.684162 4.421950 5.942341 4.360328 4.394322 6.020706 5.824833 4.623297 4.735932 5.892953 5.959882 7.154843 2.308953 7.392367 8.345748 8.340683 0.000000 2.662432 3.663160 4.385645 2.120084 7.616859 5.702592 7.246188 6.563871 6.855619 6.149419 8.345024 9.653480 3.263551 1.107115 2.158626 8.456509 5.862371 8.214717 6.607622 5.780761 7.168136 7.774626 6.845758 5.564388 7.137931 7.752698 8.707042 4.516552 9.568779 10.321390 10.269795 2.531168 0.000000 3.394198 2.315821 3.882971 2.070701 7.337687 4.923176 6.975623 6.218856 6.247782 5.409295 8.345457 9.659929 2.506754 1.105891 2.160646 7.994542 4.777218 7.970537 6.585996 5.698562 6.824242 7.001746 6.268001 4.732779 6.237410 7.972887 8.692272 4.400469 9.607494 10.159897 10.416229 2.987812 1.796175 0.000000 2.080691 3.621481 4.424577 2.736766 8.156227 5.538800 7.316533 7.437409 6.439562 6.597145 9.211565 10.272931 3.403982 2.192358 1.103657 8.812185 5.274971 8.094864 6.855957 6.955517 8.292674 7.227957 6.014326 6.275468 7.373606 8.807048 9.819440 4.719817 9.945877 10.793899 11.089630 3.090743 3.094291 2.557808 0.000000 2.080515 4.522161 5.617697 3.449687 9.275383 6.831553 8.615270 8.366192 7.888485 7.635713 10.205083 11.388396 4.414004 2.193116 1.105039 10.007204 6.650750 9.475883 8.059569 7.745509 9.094315 8.720091 7.593018 7.116146 8.483604 9.695096 10.699940 5.867903 11.148281 11.983298 12.116418 3.831872 2.508562 2.531979 1.823329 0.000000 C11H21FN2O 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 0 195.1289031999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36FO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1949877 0.2085841 0.1967163 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= 8778 NPrTT= 43743 LenC2= 7761 LenP2D= 25239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.69D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -715.101598386962 -715.051086472555 0.050511914406 -715.333612148397 -0.282525675842 -715.294628070993 0.038984077404 -715.426598149729 -0.131970078735 -715.465043880377 -0.038445730648 -715.465342807715 -0.000298927338 -715.465442860033 -0.000100052318 -715.465450087836 -0.000007227803 -715.465548629594 -0.000098541759 -715.465548579392 0.000000050203 -715.465548926981 -0.000000347589 -715.465548963372 -0.000000036391 -715.465548993068 -0.000000029696 -715.465548993907 -0.000000000839 -715.465548994000 -0.000000000093 -715.465548994004 -0.000000000004 -715.465548994 17 7.118518413821e+02 -3.743293069259e+03 1.279960524911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257593. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.85D-15 1.00D-09 XBig12= 1.38D+02 5.32D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.85D-15 1.00D-09 XBig12= 4.27D+01 1.41D+00. 108 vectors produced by pass 2 Test12= 7.85D-15 1.00D-09 XBig12= 1.27D-01 2.96D-02. 108 vectors produced by pass 3 Test12= 7.85D-15 1.00D-09 XBig12= 5.92D-05 7.45D-04. 50 vectors produced by pass 4 Test12= 7.85D-15 1.00D-09 XBig12= 2.33D-09 4.53D-06. 3 vectors produced by pass 5 Test12= 7.85D-15 1.00D-09 XBig12= 6.78D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 485 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.695 2.860 124.833 -5.405 0.096 111.937 220.668 -0.174 230.466 -13.744 1.588 178.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1957.600S 2018-03-25T14:50:21.000+02:00 -24.24265 -18.71669 -14.01704 -14.01276 -10.01564 -9.97168 -9.93804 -9.93198 -9.89760 -9.89706 -9.89566 -9.89042 -9.88610 -9.88320 -9.88254 -1.05807 -0.94577 -0.84446 -0.82866 -0.75094 -0.70382 -0.68330 -0.66898 -0.64478 -0.58601 -0.56474 -0.54997 -0.53971 -0.51593 -0.51078 -0.49288 -0.45326 -0.42892 -0.42753 -0.41818 -0.40649 -0.39621 -0.38952 -0.38470 -0.37583 -0.36380 -0.36189 -0.34958 -0.34083 -0.33319 -0.33068 -0.32630 -0.31000 -0.30414 -0.29847 -0.29204 -0.28818 -0.28449 -0.27271 -0.25946 -0.25442 -0.21059 -0.20256 -0.19892 0.01350 0.02649 0.04408 0.08295 0.08426 0.09338 0.09600 0.10444 0.10758 0.11302 0.12273 0.12739 0.13147 0.13787 0.14373 0.15012 0.15223 0.15842 0.15977 0.16498 0.17244 0.17922 0.18343 0.18647 0.19365 0.19721 0.19942 0.20654 0.21718 0.21987 0.22588 0.22971 0.23285 0.24644 0.25086 0.25773 0.27149 0.27556 0.28102 0.28691 0.30525 0.31154 0.31803 0.32773 0.33127 0.33386 0.33885 0.35048 0.36181 0.37135 0.37427 0.38737 0.39256 0.40289 0.40637 0.42651 0.44252 0.45700 0.46746 0.48476 0.48998 0.49795 0.50525 0.51516 0.52381 0.53550 0.55474 0.58855 0.61452 0.62678 0.65177 0.68920 0.69966 0.70806 0.77440 0.77898 0.79113 0.81124 0.81933 0.83644 0.86656 0.88237 0.89505 0.90606 0.92617 0.95646 0.96839 0.97190 0.97936 0.99642 1.01217 1.02503 1.03058 1.04829 1.05337 1.06170 1.08167 1.09104 1.10251 1.10826 1.12480 1.13170 1.14785 1.17231 1.18065 1.19299 1.20069 1.21055 1.24463 1.31135 1.32049 1.37045 1.41666 1.42140 1.48138 1.53715 1.70684 1.83555 22.38303 22.45050 22.46520 22.56448 22.59232 22.61289 22.62340 22.66848 22.67296 22.68727 22.70251 31.47870 31.52235 41.56961 52.93730 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 F O N 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 H H -0.257908 -0.322454 -0.435110 -0.412888 0.057569 -0.024318 -0.478224 -0.459682 -0.472739 -0.437526 -0.399633 -0.713270 0.303013 -0.373429 -0.191671 0.188436 0.255915 0.219737 0.173532 0.197262 0.201023 0.203123 0.215231 0.243110 0.194352 0.192102 0.200526 0.285974 0.217797 0.210906 0.216219 0.296747 0.233132 0.255693 0.217300 0.200152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O N N C C C C C C C C C C C -0.257908 -0.322454 -0.149136 -0.116141 0.246005 0.231597 -0.084955 -0.061397 -0.054385 -0.000064 -0.007005 -0.068349 0.303013 0.115396 0.225781 0.00000 -7.24068962e-01 -6.09118708e-01 2.07480731e-02 1.68695352e+02 2.86030889e+00 1.24833223e+02 -5.40460561e+00 9.64213463e-02 1.11936726e+02 -32.6732 -9.4887 -0.0009 -0.0006 0.0007 5.3631 18.9582 29.9706 37.6226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3271 28.5750 37.4742 65.6773 67.4025 96.2697 107.4832 139.9874 173.9075 197.1900 218.5194 241.3155 263.1189 291.5907 323.1730 359.0137 364.1139 392.4851 420.9442 453.2000 461.1839 481.1001 510.1456 535.0998 645.0744 691.1622 713.7918 747.9940 777.2498 806.1892 822.5595 839.9980 882.4916 898.6868 909.4141 927.6895 946.9626 976.4377 1005.5970 1019.9057 1028.4063 1039.2101 1053.9306 1086.0126 1095.5490 1096.5381 1110.6981 1144.2104 1149.6000 1172.2868 1191.9464 1194.3244 1219.0832 1226.4737 1250.9286 1260.2079 1269.8848 1281.9183 1301.8197 1312.9498 1323.7951 1329.8534 1338.4963 1344.9039 1358.4222 1361.2975 1367.8148 1377.1408 1389.4519 1433.9212 1452.2227 1457.9988 1459.1002 1461.7509 1468.7763 1470.7652 1475.0525 1481.7865 1486.3436 1503.7112 1623.1767 2926.6647 2940.8680 2954.9283 2964.4751 2974.9649 2977.2194 2983.0087 2994.9638 3007.5138 3020.3279 3023.2759 3026.8281 3032.5261 3042.9907 3054.8686 3063.3015 3068.0703 3072.9931 3102.5093 3548.7437 3559.9561 5.0198 3.9315 4.2351 4.3357 3.6595 2.5329 2.9963 2.9521 4.0289 1.6147 2.0049 2.0189 4.7462 1.8842 1.4590 1.9353 2.6048 2.6040 2.0686 2.8090 3.0370 2.3244 2.1657 1.4878 2.8980 3.6556 8.5352 1.4647 1.4780 1.8068 2.4622 3.7572 2.6019 2.2007 1.9917 1.5214 2.2876 1.8076 2.0537 2.0687 2.1445 2.4386 2.0455 1.7023 1.6237 1.7718 1.6228 2.3291 1.8901 1.9560 1.3998 1.4598 1.4410 1.4692 1.2401 1.2767 1.2600 1.2386 1.4527 1.5259 1.3950 1.5746 1.3847 1.5414 1.4789 1.2713 1.2960 1.3435 1.2124 1.1508 1.4272 1.0981 1.1078 1.0888 1.0826 1.0881 1.0829 1.1046 1.0620 2.1849 5.1430 1.0772 1.0715 1.0607 1.0623 1.0366 1.0646 1.0618 1.0621 1.1001 1.0573 1.0963 1.0885 1.0911 1.1018 1.0986 1.0992 1.0995 1.0992 1.1114 1.0772 1.0770 0.0007 0.0019 0.0035 0.0110 0.0098 0.0138 0.0204 0.0341 0.0718 0.0370 0.0564 0.0693 0.1936 0.0944 0.0898 0.1470 0.2035 0.2363 0.2160 0.3399 0.3806 0.3170 0.3321 0.2510 0.7105 1.0289 2.5622 0.4828 0.5261 0.6919 0.9815 1.5620 1.1939 1.0472 0.9705 0.7714 1.2086 1.0154 1.2236 1.2679 1.3363 1.5516 1.3386 1.1830 1.1482 1.2552 1.1795 1.7966 1.4717 1.5837 1.1718 1.2269 1.2618 1.3021 1.1434 1.1946 1.1971 1.1992 1.4505 1.5498 1.4403 1.6407 1.4616 1.6426 1.6079 1.3880 1.4286 1.5012 1.3790 1.3941 1.7733 1.3753 1.3896 1.3706 1.3760 1.3868 1.3882 1.4289 1.3823 2.9108 7.9836 5.4363 5.4600 5.4569 5.5005 5.4056 5.5599 5.5666 5.6128 5.8628 5.6830 5.9036 5.8757 5.9119 6.0110 6.0407 6.0771 6.0976 6.1157 6.3029 7.9925 8.0417 0.0706 1.6398 0.8525 16.2582 3.5641 3.3710 6.0377 8.4560 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