Gaussian 09 GINC-KIMIK2100 CBGUSER 000122836 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,14,6,5,9,3,12,8,10,13,11,2,4,7,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:38OCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s4;s5;s7;s10;s8s11;s9;s11;s13;s13;s2;s3;s3;s5;s5;s6;s6;s6;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20174.inp" -scrdir="/scratch/" chk=000122836.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122836 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 7 38 3 4 6 17 5 18 19 7 8 9 20 21 22 23 24 10 12 25 13 26 11 27 12 14 28 15 16 29 30 31 32 33 34 35 36 37 1.3624 0.9726 1.5461 1.5185 1.5341 1.097 1.537 1.0977 1.099 1.3821 1.3826 1.503 1.0949 1.0977 1.0953 1.0956 1.096 1.395 1.3947 1.0855 1.3466 1.0894 1.3949 1.0875 1.3949 1.4913 1.0868 1.5024 1.5062 1.0953 1.0945 1.0954 1.0947 1.095 1.0946 1.0959 1.0951 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 6 2 2 2 5 5 18 2 2 7 3 3 3 9 9 20 2 2 2 22 22 23 1 1 4 4 4 12 5 5 13 7 7 11 10 10 12 8 8 11 9 9 15 11 11 11 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 38 4 6 17 6 17 17 5 18 19 18 19 19 7 8 8 9 20 21 20 21 21 22 23 24 23 24 24 4 10 10 12 25 25 13 26 26 11 27 27 12 14 14 11 28 28 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.084 113.7149 110.0446 106.5307 110.045 109.9699 106.2152 115.1791 110.2152 108.1667 109.1844 108.0276 105.608 119.8109 118.355 121.8341 112.9742 110.8268 109.0425 110.6764 107.8175 105.1443 112.2946 110.4749 111.0277 107.4193 107.8421 107.5856 121.6574 119.26 119.0826 119.0793 122.1273 118.7934 128.3159 114.4012 117.2768 119.9983 120.1202 119.8814 120.0007 120.0192 119.9802 120.005 119.2967 120.6982 125.6424 120.2212 114.1362 111.0791 110.0682 111.2343 108.7436 106.981 108.6326 110.4671 111.4992 110.4267 107.8067 108.7258 107.81 109.7982 109.9168 114.6054 108.0912 106.4308 107.7581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 4 4 4 6 6 6 17 17 17 3 3 6 6 17 17 3 3 3 4 4 4 17 17 17 2 2 2 18 18 18 19 19 19 2 2 8 8 2 2 7 7 3 3 20 20 21 21 1 1 4 4 4 4 25 25 5 5 26 26 7 7 27 27 10 10 14 14 10 10 10 12 12 12 9 9 9 16 16 16 9 9 9 15 15 15 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 10 5 18 19 5 18 19 5 18 19 7 8 7 8 7 8 22 23 24 22 23 24 22 23 24 9 20 21 9 20 21 9 20 21 1 10 1 10 12 25 12 25 13 26 13 26 13 26 11 27 11 27 11 28 11 28 15 16 15 16 12 14 12 14 8 28 8 28 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 179.9545 -0.0403 62.6262 -61.4336 -176.4317 -173.4022 62.538 -52.46 -58.6715 177.2687 62.2706 -119.7906 60.1553 116.238 -63.8162 -0.4319 179.514 -59.6275 60.271 179.5491 66.4477 -173.6539 -54.3757 -174.5585 -54.66 64.6181 176.3006 -58.8384 56.4385 -59.0991 65.7619 -178.9612 55.2827 -179.8562 -64.5794 -0.0449 179.9499 -179.9888 0.006 -179.9471 -0.0277 -0.0024 179.917 89.0128 -90.061 -35.9299 144.9964 -150.4241 30.5022 179.9967 0.1047 0.0018 -179.8902 -0.0089 179.8672 -179.9311 -0.055 179.9978 0.1283 -0.9512 179.1792 -0.013 179.991 179.8793 -0.1168 0.0166 -179.8577 -179.9874 0.1383 -32.6585 87.8356 -151.7083 147.3454 -92.1604 28.2957 119.3085 -0.5484 -120.3823 -60.815 179.3281 59.4942 -127.7898 113.4289 -8.0866 52.3264 -66.4549 172.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8998 LenP2D= 29121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00130 0.00274 0.00300 0.00331 0.00544 0.00738 0.00881 0.01315 0.01533 0.01593 0.01660 0.02155 0.02157 0.02160 0.02190 0.02192 0.02234 0.02245 0.02312 0.02980 0.03417 0.03830 0.04139 0.04732 0.04965 0.05461 0.05484 0.05529 0.05692 0.06923 0.07078 0.07182 0.07235 0.07276 0.07379 0.08442 0.09288 0.12332 0.12881 0.15694 0.15966 0.15979 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16035 0.16048 0.16212 0.16316 0.16497 0.16728 0.18290 0.21749 0.22025 0.22088 0.22437 0.23000 0.23848 0.24968 0.24999 0.25075 0.25247 0.27874 0.28085 0.28769 0.29228 0.30986 0.32088 0.32198 0.32689 0.33788 0.33877 0.33939 0.33966 0.34034 0.34132 0.34153 0.34184 0.34205 0.34211 0.34231 0.34248 0.34266 0.34288 0.34314 0.34417 0.34541 0.34868 0.35112 0.35175 0.35328 0.35813 0.42268 0.43664 0.45089 0.46581 0.48307 0.48548 0.52828 0.55203 0.57990 RFO step: Lambda=-2.63982591D-07. 1 2 3 0.00154765 0.00000163 0.00000000 0.00000101 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.67146 1.86888 2.94138 2.89214 2.93267 2.08952 2.93469 2.09509 2.09664 2.68357 2.67548 2.86252 2.08749 2.09910 2.09076 2.09055 2.08780 2.67396 2.66877 2.07261 2.57984 2.08395 2.67523 2.07842 2.67892 2.87138 2.07156 2.87551 2.87086 2.08778 2.09307 2.08626 2.09521 2.08653 2.09540 2.09468 2.09531 2.08200 1.92652 1.95353 1.93353 1.87759 1.93707 1.87497 1.88382 1.97896 1.92134 1.89193 1.90510 1.90618 1.85623 2.12284 2.12583 2.03449 1.96309 1.90335 1.88530 1.94516 1.90860 1.85424 1.94293 1.92962 1.93832 1.88066 1.88115 1.88896 2.04329 2.11438 2.12550 2.13456 2.06993 2.07869 2.23825 1.99979 2.04506 2.10911 2.09007 2.08400 2.05927 2.10751 2.11624 2.10340 2.09313 2.08665 2.10896 2.17569 1.99853 1.94955 1.93962 1.94245 1.87204 1.88438 1.87228 1.93935 1.95165 1.93857 1.88621 1.85889 1.88555 1.92886 1.93071 1.97394 1.85849 1.88356 1.88376 3.13476 -0.01113 1.08194 -1.05781 -3.08153 -3.02913 1.11431 -0.90941 -0.97387 -3.11362 1.14584 -2.08510 1.06508 2.02794 -1.10507 -0.02773 3.12245 -1.07777 1.01201 3.10920 1.10369 -3.08971 -0.99252 -3.12921 -1.03943 1.05776 3.05939 -1.05670 0.95138 -1.07508 1.09201 3.10009 0.94768 3.11477 -1.16033 0.00474 -3.13253 3.13817 0.00091 3.13413 -0.00489 0.00071 -3.13831 2.03212 -1.09449 -0.11166 3.04491 -2.15649 1.00008 3.13990 0.00041 -0.00619 3.13750 0.00291 -3.13870 -3.14127 0.00030 -3.13655 0.00974 -0.01027 3.13601 0.00954 -3.11303 -3.13414 0.02647 -0.00793 3.13368 3.11455 -0.02703 -0.58947 1.50051 -2.69713 2.57176 -1.62144 0.46410 2.10953 0.00024 -2.10767 -1.03631 3.13759 1.02968 -2.16856 2.06074 -0.05471 0.97745 -1.07643 3.09131 0.00027 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00011 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00008 -0.00002 0.00000 0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00005 -0.00001 0.00007 -0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00169 -0.00166 -0.00159 -0.00263 -0.00255 -0.00261 -0.00217 -0.00209 -0.00215 -0.00149 -0.00183 -0.00189 -0.00198 -0.00231 -0.00238 2.67210 1.86891 2.94133 2.89201 2.93274 2.08952 2.93474 2.09510 2.09664 2.68335 2.67543 2.86238 2.08747 2.09913 2.09074 2.09057 2.08782 2.67390 2.66889 2.07256 2.57983 2.08399 2.67536 2.07838 2.67885 2.87133 2.07158 2.87553 2.87091 2.08781 2.09307 2.08626 2.09522 2.08652 2.09533 2.09472 2.09527 2.08205 1.92603 1.95351 1.93362 1.87750 1.93707 1.87504 1.88377 1.97898 1.92145 1.89198 1.90496 1.90610 1.85629 2.12285 2.12576 2.03455 1.96299 1.90352 1.88510 1.94537 1.90858 1.85417 1.94315 1.92967 1.93822 1.88061 1.88111 1.88887 2.04328 2.11421 2.12568 2.13439 2.07017 2.07862 2.23860 1.99952 2.04497 2.10893 2.09032 2.08393 2.05927 2.10749 2.11626 2.10351 2.09303 2.08665 2.10901 2.17572 1.99844 1.94959 1.93967 1.94248 1.87202 1.88426 1.87229 1.93917 1.95164 1.93846 1.88625 1.85905 1.88567 1.92896 1.93098 1.97395 1.85858 1.88319 1.88366 3.13444 -0.01171 1.08046 -1.05920 -3.08307 -3.03056 1.11297 -0.91090 -0.97537 -3.11502 1.14429 -2.08473 1.06536 2.02820 -1.10488 -0.02744 3.12266 -1.07792 1.01197 3.10902 1.10358 -3.08972 -0.99267 -3.12928 -1.03939 1.05765 3.05852 -1.05726 0.95072 -1.07591 1.09150 3.09948 0.94679 3.11420 -1.16100 0.00454 -3.13246 3.13805 0.00105 3.13412 -0.00484 0.00063 -3.13834 2.03468 -1.09198 -0.10940 3.04712 -2.15425 1.00227 3.14007 0.00051 -0.00630 3.13733 0.00289 -3.13869 -3.14134 0.00027 -3.13616 0.00961 -0.00983 3.13594 0.00954 -3.11309 -3.13408 0.02648 -0.00787 3.13371 3.11466 -0.02695 -0.59111 1.49891 -2.69866 2.57007 -1.62310 0.46252 2.10690 -0.00231 -2.11028 -1.03847 3.13550 1.02754 -2.17005 2.05891 -0.05660 0.97548 -1.07874 3.08893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000028 0.007532 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.790680e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 7 38 3 4 6 17 5 18 19 7 8 9 20 21 22 23 24 10 12 25 13 26 11 27 12 14 28 15 16 29 30 31 32 33 34 35 36 37 1.4137 0.989 1.5565 1.5305 1.5519 1.1057 1.553 1.1087 1.1095 1.4201 1.4158 1.5148 1.1047 1.1108 1.1064 1.1063 1.1048 1.415 1.4123 1.0968 1.3652 1.1028 1.4157 1.0999 1.4176 1.5195 1.0962 1.5217 1.5192 1.1048 1.1076 1.104 1.1087 1.1041 1.1088 1.1085 1.1088 1.1017 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 7 3 3 3 4 4 6 2 2 2 5 5 18 2 2 7 3 3 3 9 9 20 2 2 2 22 22 23 1 1 4 4 4 12 5 5 13 7 7 11 10 10 12 8 8 11 9 9 15 11 11 11 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 38 4 6 17 6 17 17 5 18 19 18 19 19 7 8 8 9 20 21 20 21 21 22 23 24 23 24 24 4 10 10 12 25 25 13 26 26 11 27 27 12 14 14 11 28 28 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.3817 111.9292 110.7832 107.5779 110.9858 107.428 107.9348 113.3861 110.0848 108.3998 109.1541 109.2162 106.3544 121.6296 121.8008 116.5678 112.4767 109.0538 108.0195 111.4497 109.3545 106.24 111.3218 110.559 111.0576 107.7541 107.782 108.2297 117.0721 121.1451 121.7824 122.3011 118.5983 119.1004 128.2422 114.5794 117.1733 120.8429 119.7524 119.4046 117.9876 120.7517 121.2515 120.5162 119.9277 119.5561 120.8344 124.6576 114.5075 111.701 111.1319 111.2939 107.2598 107.9671 107.2736 111.1165 111.8214 111.0719 108.0718 106.5063 108.0342 110.5158 110.6216 113.0984 106.4838 107.9201 107.9314 -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 = 0.0001|-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 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 38 38 4 4 4 6 6 6 17 17 17 3 3 6 6 17 17 3 3 3 4 4 4 17 17 17 2 2 2 18 18 18 19 19 19 2 2 8 8 2 2 7 7 3 3 20 20 21 21 1 1 4 4 4 4 25 25 5 5 26 26 7 7 27 27 10 10 14 14 10 10 10 12 12 12 9 9 9 16 16 16 9 9 9 15 15 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 4 10 5 18 19 5 18 19 5 18 19 7 8 7 8 7 8 22 23 24 22 23 24 22 23 24 9 20 21 9 20 21 9 20 21 1 10 1 10 12 25 12 25 13 26 13 26 13 26 11 27 11 27 11 28 11 28 15 16 15 16 12 14 12 14 8 28 8 28 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 179.6085 -0.6377 61.9904 -60.6082 -176.5588 -173.5563 63.8452 -52.1055 -55.7988 -178.3974 65.652 -119.4675 61.0244 116.1921 -63.316 -1.5888 178.9031 -61.7514 57.9842 178.1442 63.237 -177.0274 -56.8673 -179.2907 -59.5552 60.6049 175.2901 -60.5446 54.5101 -61.5977 62.5676 177.6223 54.2979 178.4633 -66.4821 0.2714 -179.4806 179.8041 0.052 179.5723 -0.28 0.0405 -179.8117 116.4317 -62.7097 -6.3978 174.4607 -123.558 57.3005 179.9031 0.0234 -0.3549 179.7654 0.1669 -179.8342 -179.9815 0.0174 -179.7109 0.5579 -0.5885 179.6803 0.5469 -178.3637 -179.573 1.5165 -0.4545 179.5466 178.4503 -1.5486 -33.7744 85.9731 -154.5342 147.351 -92.9016 26.5911 120.867 0.0137 -120.7605 -59.376 179.7707 58.9966 -124.2496 118.0717 -3.1346 56.004 -61.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,14,6,5,9,3,12,8,10,13,11,2,4,7,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:38OCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s4;s5;s7;s10;s8s11;s9;s11;s13;s13;s2;s3;s3;s5;s5;s6;s6;s6;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856448 0.000000 3.981931 1.546056 0.000000 2.396440 1.518530 2.566062 0.000000 4.017479 2.602779 1.536959 3.160579 0.000000 3.898628 1.534148 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13222 0.85951 0.94498 0.87968 1.21971 1.20668 1.06328 0.42194 0.42696 0.26574 1.17425 0.81404 0.71972 0.60979 0.85873 0.87984 0.90918 0.03864 0.09709 0.10768 1.17431 0.81414 0.72795 0.62344 0.86647 0.90970 0.88216 0.09606 0.17141 0.14273 1.17426 0.81389 0.74987 0.37954 0.86025 0.88963 0.89084 0.01365 -0.01876 -0.15103 1.17422 0.81416 0.72541 0.63494 0.88130 0.92340 0.88894 0.08329 0.20379 0.14019 1.17424 0.81425 0.72677 0.69208 0.92481 0.90632 0.88655 0.24671 0.20432 0.16883 1.17432 0.81380 0.77207 0.29661 0.90903 0.83093 0.84531 0.08570 0.10068 0.03053 1.17432 0.81395 0.75241 0.51580 0.85958 0.88255 0.90214 0.20037 0.09442 0.18692 1.17441 0.81402 0.74823 0.49231 0.89523 0.90114 0.80771 0.13449 0.13802 0.23900 1.17425 0.81398 0.74020 0.55600 0.87284 0.89205 0.90418 0.24404 0.18697 0.24820 1.17436 0.81399 0.75980 0.34459 0.84696 0.86677 0.88933 -0.00502 -0.05185 -0.15735 1.17431 0.81401 0.74576 0.55126 0.85949 0.89162 0.89550 0.16518 0.21636 0.16424 1.17444 0.81409 0.75654 0.34743 0.88405 0.88909 0.79051 -0.15826 -0.03338 0.14737 1.17415 0.81428 0.72558 0.71637 0.90820 0.90916 0.93798 0.19698 0.18819 0.24960 1.17419 0.81429 0.72721 0.71064 0.88485 0.93219 0.92648 0.14741 0.24856 0.22863 1.17418 0.81425 0.72485 0.72450 0.92415 0.90700 0.91414 0.21531 0.21093 0.21048 0.51953 0.23044 0.51997 0.27221 0.51826 0.27475 0.51801 0.25314 0.51778 0.27609 0.51680 0.27195 0.51608 0.26813 0.51460 0.25565 0.52121 0.23220 0.52341 0.25465 0.52016 0.25866 0.52132 0.24276 0.51460 0.26515 0.51238 0.25178 0.51410 0.25960 0.51313 0.26835 0.51474 0.25516 0.51270 0.26896 0.51341 0.27339 0.51307 0.26586 0.51739 0.22609 0.49291 0.15010 1.2767 -1.0520 0.6791 1.7882 -91.3133 -97.3425 -93.0784 -1.9784 7.7133 2.2479 2.5981 -3.4311 0.8330 -1.9784 7.7133 2.2479 39.9222 -0.8682 19.9834 5.2381 -8.5500 29.2396 29.8561 1.7484 0.8962 3.5455 -4515.7438 -1498.4573 -607.6672 -0.0465 82.9027 -17.7754 4.0363 64.1952 49.9307 -984.5883 -826.5657 -358.2246 42.2605 -17.1207 11.9163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,14,6,5,9,3,12,8,10,13,11,2,4,7,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:38OCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s4;s5;s7;s10;s8s11;s9;s11;s13;s13;s2;s3;s3;s5;s5;s6;s6;s6;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.866420 0.000000 3.981092 1.556513 0.000000 2.417108 1.530454 2.558186 0.000000 3.951895 2.598722 1.552969 3.111090 0.000000 3.929974 1.551905 2.558394 2.540065 3.957906 0.000000 1.413674 2.576523 3.663877 1.420083 3.782146 3.622506 0.000000 3.694345 2.574973 3.164900 1.415805 3.776162 3.162841 2.412387 0.000000 5.435365 3.943100 2.550480 4.529641 1.514778 5.101141 5.261421 4.958074 0.000000 2.463712 3.884381 4.853016 2.477003 4.832231 4.808517 1.414997 2.799303 6.216850 0.000000 3.759062 4.419204 5.208275 2.888763 5.295598 5.177927 2.461776 2.457093 6.540264 1.415673 0.000000 4.220162 3.883862 4.485254 2.477070 4.826771 4.470801 2.806651 1.412252 5.959270 2.428450 1.417622 0.000000 6.364222 5.021795 3.647188 5.328200 2.591984 6.184955 6.019693 5.481795 1.365190 6.750451 6.876273 6.270909 0.000000 5.015360 5.938434 6.676273 4.407984 6.650233 6.656566 3.855864 3.856338 7.805961 2.551996 1.519470 2.559970 7.975606 0.000000 7.817265 6.355849 4.882882 6.792882 3.966704 7.393407 7.527841 6.903914 2.511711 8.271035 8.362397 7.701957 1.521652 9.421416 0.000000 6.358389 5.370311 4.239273 5.237078 3.167330 6.613163 5.788271 5.137816 2.555491 6.213093 6.137737 5.607094 1.519196 7.031487 2.557579 0.000000 2.315443 1.105725 2.164462 2.139768 2.781741 2.165145 2.611099 3.449540 4.167406 4.024624 4.866322 4.616814 5.359423 6.356749 6.672466 5.807709 0.000000 4.727848 2.199345 1.108676 2.818316 2.184197 2.836756 4.109208 2.894089 2.809044 5.107136 5.158196 4.184962 3.588658 6.561783 4.761262 4.017641 3.089961 0.000000 4.656573 2.178052 1.109493 3.499960 2.185608 2.715852 4.563861 4.161435 2.753457 5.838117 6.262313 5.526207 3.979780 7.747733 4.969422 4.882829 2.514943 1.775628 0.000000 3.683322 2.841163 2.179916 2.762312 1.104653 4.296588 3.260134 3.249693 2.176836 4.069801 4.431919 4.061208 2.766602 5.698807 4.276907 2.763495 3.128784 2.523061 3.093157 0.000000 3.516085 2.779714 2.170904 3.402312 1.110796 4.183299 3.751039 4.378695 2.154923 4.894927 5.628715 5.393361 3.306360 6.983639 4.565476 3.946880 2.502975 3.087469 2.538848 1.772128 0.000000 4.709025 2.209324 2.835968 2.835363 4.315358 1.106382 4.105400 2.931726 5.310090 5.103078 5.169486 4.211295 6.235858 6.584916 7.396346 6.566631 3.098843 2.665459 3.074416 4.559376 4.784784 0.000000 4.585845 2.199555 2.793902 3.501954 4.214548 1.106270 4.522746 4.193797 5.171986 5.794879 6.245476 5.540227 6.354643 7.737083 7.418194 7.014054 2.505544 3.186088 2.488432 4.795102 4.338018 1.787279 0.000000 3.768423 2.204798 3.526444 2.780159 4.787661 1.104815 3.544778 3.456266 6.050290 4.631910 5.083693 4.565350 7.137185 6.497333 8.403492 7.467892 2.519157 3.851736 3.738607 5.005588 4.874271 1.786421 1.791407 0.000000 4.578095 2.767984 3.011982 2.166563 3.881512 3.033771 3.409130 1.096779 4.843130 3.896013 3.443186 2.168870 5.323464 4.727348 6.627635 5.093798 3.818806 2.402924 3.890102 3.542781 4.656997 2.465158 3.960968 3.542814 0.000000 5.971147 4.309180 2.887174 5.187360 2.213671 5.281837 5.963406 5.724244 1.102777 7.045858 7.451654 6.841674 2.110671 8.776658 2.668697 3.527578 4.418948 3.253406 2.642046 3.125301 2.540005 5.553676 5.117231 6.265917 5.528722 0.000000 2.704019 4.756813 5.752361 3.465779 5.581304 5.698993 2.180944 3.899087 6.957396 1.099852 2.177781 3.428308 7.478333 2.754791 8.989774 6.906369 4.698877 6.105980 6.698039 4.814344 5.481526 6.092624 6.636184 5.421180 4.995822 7.776683 0.000000 5.316199 4.751925 5.187528 3.461754 5.569401 5.180190 3.902792 2.177365 6.539011 3.425602 2.178184 1.096223 6.688048 2.768454 8.033094 5.905202 5.584119 4.683024 6.203175 4.798165 6.258595 4.715363 6.231278 5.315355 2.492589 7.440408 4.339533 0.000000 5.084659 6.434614 7.335364 4.929645 7.308804 7.111709 4.127474 4.603065 8.550269 2.736780 2.184227 3.422185 8.807326 1.104808 10.279868 7.916693 6.710831 7.339702 8.373569 6.393431 7.503480 7.150974 8.181505 6.802547 5.545688 9.487244 2.542151 3.743133 0.000000 5.427287 6.406842 6.948031 4.903547 6.691457 7.300230 4.332129 4.368456 7.718693 3.058514 2.179233 3.115738 7.726817 1.107606 9.123557 6.638215 6.801124 6.824764 8.047554 5.655078 7.039637 7.240084 8.349723 7.259484 5.205386 8.746915 3.147647 3.247339 1.781443 0.000000 5.868297 6.431230 7.138965 4.925846 7.263890 6.965747 4.616775 4.106574 8.361841 3.433658 2.178526 2.711243 8.477485 1.103999 9.880988 7.500904 6.981828 6.874007 8.198212 6.339462 7.711443 6.730602 8.066317 6.802280 4.798679 9.329519 3.765202 2.499865 1.786590 1.780950 0.000000 8.484044 6.819770 5.325602 7.193024 4.623780 7.733829 8.040754 7.098134 3.249102 8.713699 8.634432 7.844635 2.181820 9.637601 1.108736 2.834248 7.283063 4.976246 5.436636 4.851470 5.378858 7.579446 7.788950 8.772012 6.689254 3.446429 9.499484 8.030224 10.566171 9.336297 9.984427 0.000000 8.040718 6.435868 4.925727 7.104185 4.148111 7.366959 7.886569 7.348370 2.635933 8.774287 8.971337 8.288735 2.187149 10.129315 1.104146 3.515754 6.669955 4.916103 4.765206 4.708757 4.613796 7.434307 7.227177 8.401667 7.029098 2.316139 9.499786 8.682803 10.951706 9.910821 10.607721 1.791076 0.000000 8.289075 7.141596 5.739246 7.477889 4.625066 8.287578 8.059774 7.624305 3.248090 8.715054 8.841270 8.309566 2.181336 9.804177 1.108839 2.830731 7.369378 5.698875 5.881031 4.812535 5.082996 8.347354 8.344878 9.258279 7.452787 3.450407 9.338965 8.651062 10.635782 9.397164 10.318314 1.776913 1.790732 0.000000 7.146468 5.919492 4.757759 5.734086 3.960088 7.009465 6.418156 5.375975 3.294687 6.753584 6.458799 5.764507 2.171860 7.263037 2.798796 1.108458 6.507826 4.285360 5.387103 3.566099 4.866693 6.790227 7.433041 7.893725 5.163898 4.176182 7.516509 5.860740 8.231899 6.861367 7.582604 2.621733 3.817934 3.147329 0.000000 6.833617 6.217857 5.158636 6.012959 3.903643 7.549259 6.362377 5.985593 3.263371 6.677139 6.660752 6.315877 2.173453 7.416022 2.843704 1.108792 6.532119 5.055908 5.784383 3.446530 4.476714 7.575899 7.951230 8.358964 6.060800 4.157709 7.234115 6.627323 8.251029 6.883115 7.954808 3.222782 3.848484 2.667140 1.776392 0.000000 5.452071 4.670206 3.782830 4.314128 2.764280 5.970269 4.782877 4.199165 2.730591 5.128527 5.045897 4.584949 2.198884 5.957921 3.523740 1.101749 5.129618 3.600628 4.618959 2.033619 3.549141 5.948842 6.505976 6.730851 4.307352 3.821604 5.831874 4.955045 6.828923 5.602791 6.464992 3.837288 4.368658 3.858045 1.787193 1.787592 0.000000 0.988969 3.851612 4.926278 3.253298 4.740155 4.873639 1.987551 4.397947 6.179885 2.506122 3.915393 4.668054 7.029765 4.947757 8.482757 6.913777 3.278601 5.657324 5.611916 4.367505 4.234302 5.637486 5.532891 4.608467 5.366281 6.749491 2.317822 5.750133 4.831168 5.311113 5.890005 9.182198 8.750248 8.861113 7.733725 7.268935 5.982048 0.000000 0.6678050 0.2727325 0.2296581 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 9870 NPrTT= 49230 LenC2= 8957 LenP2D= 28822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.41D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.677374826783 -658.816234265343 -0.138859438561 -659.076667308732 -0.260433043389 -659.079640955672 -0.002973646940 -659.089794364606 -0.010153408934 -659.090291646208 -0.000497281602 -659.090300614956 -0.000008968748 -659.090304575381 -0.000003960425 -659.090114350546 0.000190224835 -659.090115042438 -0.000000691892 -659.090114858762 0.000000183676 -659.090115277866 -0.000000419104 -659.090115284911 -0.000000007045 -659.090115285267 -0.000000000356 -659.090115285414 -0.000000000147 -659.090115285421 -0.000000000006 -659.090115285 16 6.565784682693e+02 -3.699497899049e+03 1.300291989958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 2818572288 MDV= 2599801454 LenX= 2599801454 LenY= 2599759397 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.02276099e-01 -4.13871065e-01 2.67194156e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015075118 0.029602691 0.011950699 -0.004875057 0.005799354 0.000173043 0.000847606 0.000346933 -0.000369488 -0.036811593 0.034703531 -0.003981676 0.001721560 -0.001993074 0.004056014 0.000751713 0.004950871 -0.002177714 0.015403417 -0.024470423 -0.004110519 0.007305667 -0.016229138 -0.005750558 -0.007895807 0.013697027 0.006774465 0.004287470 -0.003810642 0.000999476 0.009212232 -0.006660487 0.000567707 -0.004652898 -0.005023164 -0.012311684 0.011455076 -0.010788186 -0.006955406 0.007600799 -0.004387019 -0.000463465 0.000487202 0.009922040 0.004653265 0.000133896 -0.003076560 -0.003299247 0.002835526 0.000560051 0.007110140 -0.000433334 -0.004780153 -0.005594900 -0.003367807 0.005672934 -0.001684987 0.005596227 -0.005882534 -0.001370421 0.002335667 0.005368196 0.004699282 -0.000462394 -0.004401556 -0.005712321 -0.004512404 0.005729116 -0.000865180 0.005841185 0.001599050 -0.000155743 -0.005370661 0.003901595 -0.003448909 -0.006227960 0.006205104 0.002746454 0.005965863 -0.001299817 0.006240568 0.002660605 -0.005479880 -0.003424989 0.004974775 -0.000579586 0.004714242 0.000196022 -0.008115850 0.003683704 0.000568146 -0.004078731 -0.004380637 -0.003550963 -0.003398427 -0.007048711 -0.004082816 0.004606006 0.002660664 -0.003039956 -0.007959108 0.001961891 -0.003271212 -0.004985005 -0.006678103 -0.000519238 -0.009093016 0.002348764 0.005796505 0.003314651 0.001939359 0.008172059 0.000513206 0.012504920 0.036811593 0.008271064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.104876038563 -659.105143701584 -0.000267663021 -659.105142229534 0.000001472049 -659.105364088410 -0.000221858875 -659.105364586789 -0.000000498380 -659.105364539182 0.000000047608 -659.105364827323 -0.000000288141 -659.105364845069 -0.000000017746 -659.105364845327 -0.000000000258 -659.105364845410 -0.000000000083 -659.105364845415 -0.000000000005 -659.105364845 11 6.555254654986e+02 -3.660838227442e+03 1.281632991218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 2818572288 MDV= 2599801454 LenX= 2599801454 LenY= 2599759397 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788149 -9.960037 -9.913371 -9.901884 -9.901125 -9.897340 -9.895533 -9.893436 -9.892803 -9.891660 -9.881218 -9.878597 -9.878068 -9.877955 -9.877855 -9.874112 -0.964440 -0.774716 -0.731877 -0.718100 -0.684283 -0.664705 -0.656404 -0.616366 -0.611873 -0.594765 -0.559560 -0.544386 -0.526559 -0.496575 -0.475344 -0.448810 -0.436877 -0.413042 -0.403493 -0.384561 -0.379556 -0.377983 -0.372472 -0.372109 -0.363790 -0.352668 -0.348010 -0.341496 -0.330693 -0.328750 -0.328050 -0.314152 -0.311522 -0.307666 -0.306718 -0.298801 -0.279600 -0.278390 -0.273465 -0.265053 -0.262757 -0.210829 -0.189498 -0.186038 -0.032504 -0.018446 0.005147 0.033909 0.085892 0.092131 0.093434 0.099492 0.106797 0.114086 0.122667 0.130520 0.132446 0.139167 0.141312 0.151397 0.154128 0.157589 0.160147 0.163281 0.170208 0.174828 0.182205 0.183319 0.187304 0.193332 0.194348 0.197316 0.206097 0.209850 0.213926 0.219733 0.228254 0.231898 0.237767 0.246410 0.249067 0.251920 0.258778 0.269963 0.275825 0.282405 0.288988 0.302485 0.313394 0.316634 0.325587 0.331557 0.339760 0.348477 0.354636 0.364796 0.366231 0.371876 0.382862 0.385784 0.391784 0.398176 0.407611 0.411254 0.420149 0.427921 0.434343 0.440124 0.445668 0.459454 0.470731 0.474270 0.486289 0.497436 0.501573 0.509507 0.517197 0.522782 0.550286 0.569308 0.579080 0.583086 0.602321 0.631743 0.638658 0.657184 0.665097 0.698021 0.724018 0.758901 0.763393 0.777252 0.782665 0.797282 0.853252 0.872726 0.883891 0.894648 0.911948 0.944291 0.958656 0.969850 0.975644 0.985339 1.001496 1.024845 1.041088 1.048670 1.058812 1.069756 1.074696 1.088701 1.105839 1.110403 1.122831 1.129370 1.140862 1.154326 1.173201 1.193287 1.219566 1.235742 1.249389 1.280327 1.288939 1.314312 1.331759 1.395448 1.402913 1.456131 1.488885 1.742700 22.323370 22.431016 22.543160 22.581215 22.596015 22.615074 22.630907 22.641192 22.660170 22.685506 22.695939 22.707864 22.721319 22.759308 22.801233 41.528993 29.116971 15.955900 15.956561 15.954429 15.953769 15.954466 15.958090 15.958075 15.954804 15.956136 15.957982 15.957168 15.956430 15.956021 15.956468 15.956886 2.575445 1.520609 1.394739 1.453451 1.475076 1.707116 1.397383 1.489404 1.351253 1.448795 1.527481 1.533884 1.491427 1.314905 1.598513 1.244385 1.129636 1.333042 1.035430 1.075411 1.181524 1.214805 0.942534 0.941067 1.031217 1.114901 1.385298 1.216676 1.400949 1.303538 1.026856 1.300984 1.245066 1.465053 1.285443 1.286192 1.390504 1.437848 1.334468 1.337681 1.328753 1.242801 1.402863 1.388170 1.403587 1.606189 1.421800 1.454647 1.323194 1.059714 1.088054 1.630103 1.094638 1.130516 1.094855 0.989909 1.123408 1.012485 1.221022 1.093872 1.047074 1.326306 0.999677 1.000703 1.078856 1.081464 1.086208 1.299104 1.187400 1.170984 1.450502 1.309529 1.090584 1.288583 1.237876 1.062515 1.204748 1.176773 1.299981 1.277268 1.378027 1.477200 1.339426 1.237101 1.496019 1.338799 1.402980 1.601986 1.368216 1.438205 1.574128 1.611392 1.243573 1.530260 1.744262 1.500747 1.626924 1.701750 2.299549 2.182965 1.968530 1.842750 1.747911 1.756956 2.041595 1.964289 1.870975 2.153506 1.700323 2.061248 1.876228 1.947617 2.079729 1.901501 2.102735 1.934685 2.335913 2.094711 1.774062 2.010642 2.237205 1.970363 2.682213 2.781035 3.303586 2.348410 1.926044 2.192395 1.983759 2.491951 2.373883 2.401173 2.276034 2.239291 2.888466 2.985736 2.946622 3.089281 3.027860 3.104009 2.991272 3.070660 2.991393 2.874332 2.996388 2.878707 2.677304 2.925410 2.699508 2.706662 2.605397 2.659393 2.757781 2.589410 2.669710 2.687799 2.627402 2.813281 2.869070 2.701549 2.645827 2.580209 2.671526 2.694914 2.626551 2.795149 2.620366 2.892396 2.855344 2.834484 2.931169 5.097036 57.408667 57.408085 57.414116 57.414104 57.407981 57.391257 57.396328 57.392305 57.398669 57.394073 57.394184 57.380550 57.395288 57.393281 57.384743 105.844935 6.555254654986D+02 PT2774.700S 2017-08-27T11:46:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.420711 -0.208963 -0.408373 0.397857 -0.469655 -0.744873 0.140994 -0.382450 -0.344558 -0.632722 0.518418 -0.477744 0.388124 -0.820480 -0.794447 -0.819781 0.250031 0.207815 0.206985 0.228846 0.206136 0.211252 0.215784 0.229745 0.246592 0.221937 0.221183 0.235916 0.220249 0.235836 0.226309 0.218526 0.230101 0.218338 0.213199 0.221068 0.256524 0.356988 0.00000 -9.89734 -9.89553 -9.89344 -9.89280 -9.89166 -9.88122 -9.87860 -9.87807 -9.87795 -9.87786 -9.87411 -0.96444 -0.77472 -0.73188 -0.71810 -0.68428 -0.66471 -0.65640 -0.61637 -0.61187 -0.59477 -0.55956 -0.54439 -0.52656 -0.49658 -0.47534 -0.44881 -0.43688 -0.41304 -0.40349 -0.38456 -0.37956 -0.37798 -0.37247 -0.37211 -0.36379 -0.35267 -0.34801 -0.34150 -0.33069 -0.32875 -0.32805 -0.31415 -0.31152 -0.30767 -0.30672 -0.29880 -0.27960 -0.27839 -0.27347 -0.26505 -0.26276 -0.21083 -0.18950 -0.18604 -0.03250 -0.01845 0.00515 0.03391 0.08589 0.09213 0.09343 0.09949 0.10680 0.11409 0.12267 0.13052 0.13245 0.13917 0.14131 0.15140 0.15413 0.15759 0.16015 0.16328 0.17021 0.17483 0.18220 0.18332 0.18730 0.19333 0.19435 0.19732 0.20610 0.20985 0.21393 0.21973 0.22825 0.23190 0.23777 0.24641 0.24907 0.25192 0.25878 0.26996 0.27582 0.28240 0.28899 0.30248 0.31339 0.31663 0.32559 0.33156 0.33976 0.34848 0.35464 0.36480 0.36623 0.37188 0.38286 0.38578 0.39178 0.39818 0.40761 0.41125 0.42015 0.42792 0.43434 0.44012 0.44567 0.45945 0.47073 0.47427 0.48629 0.49744 0.50157 0.50951 0.51720 0.52278 0.55029 0.56931 0.57908 0.58309 0.60232 0.63174 0.63866 0.65718 0.66510 0.69802 0.72402 0.75890 0.76339 0.77725 0.78267 0.79728 0.85325 0.87273 0.88389 0.89465 0.91195 0.94429 0.95866 0.96985 0.97564 0.98534 1.00150 1.02484 1.04109 1.04867 1.05881 1.06976 1.07470 1.08870 1.10584 1.11040 1.12283 1.12937 1.14086 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13230 0.85945 0.94704 0.90028 1.23219 1.20100 1.02091 0.45500 0.44855 0.25214 1.17429 0.81406 0.71891 0.62273 0.85111 0.86184 0.91609 0.03672 0.06702 0.13575 1.17435 0.81418 0.72650 0.63225 0.85950 0.89877 0.88210 0.09227 0.16690 0.15632 1.17436 0.81393 0.74977 0.42712 0.84063 0.87063 0.88277 0.03936 -0.00086 -0.17986 1.17426 0.81416 0.72348 0.65242 0.87705 0.91389 0.88287 0.08192 0.18105 0.13853 1.17427 0.81428 0.72513 0.70445 0.91917 0.89312 0.88568 0.24120 0.19240 0.18258 1.17446 0.81383 0.76993 0.37189 0.88490 0.82637 0.81497 0.09817 0.09851 0.02150 1.17438 0.81399 0.75130 0.54012 0.84177 0.86429 0.90748 0.19842 0.11255 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0.16159 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.448856 -0.198516 -0.403129 0.382162 -0.439611 -0.732282 0.125461 -0.375214 -0.309867 -0.575844 0.490000 -0.450104 0.366264 -0.812975 -0.786494 -0.796204 0.251104 0.207793 0.197205 0.218736 0.199114 0.208084 0.212062 0.228087 0.230323 0.212190 0.216473 0.227788 0.221766 0.234363 0.225689 0.213525 0.227061 0.213265 0.214866 0.216793 0.235752 0.353167 0.00000 4.79975895e-01 -4.81587952e-01 2.94839368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2200 -1.2241 0.7494 1.8837 -92.7959 -96.3655 -92.7749 -3.4746 7.0517 0.9928 1.1829 -2.3867 1.2038 -3.4746 7.0517 0.9928 35.4327 -2.0629 28.4987 3.6488 -15.4517 27.9442 33.7790 -0.5650 1.4098 5.2680 -4620.3841 -1679.1588 -587.2809 -51.2056 121.9259 -45.1208 48.4943 105.7459 86.4260 -1005.1637 -850.8745 -389.4380 38.0266 0.4555 4.3912 0 -659.1053648 5.42E-9 5.859E-5 0.8794351,-1.7744505,0.8950154,-2.5833076,5.2428025,0.7381191 C01 [X(C15H22O1)] 0.4799759 -0.481588 0.2948394 @ -0.000039904 0.000219551 0.000209280 0.000022460 -0.000035201 0.000010613 0.000027346 0.000030675 0.000010048 0.000097155 -0.000045048 0.000111931 -0.000052187 -0.000026639 -0.000020672 -0.000025522 -0.000033943 -0.000005234 -0.000078994 -0.000168658 -0.000327430 -0.000121283 0.000126015 -0.000050817 0.000088729 -0.000067553 -0.000025019 0.000016972 0.000048256 0.000110021 -0.000010004 -0.000031378 -0.000071702 0.000081281 -0.000034731 0.000049586 -0.000060740 0.000070733 0.000024914 -0.000030335 0.000012016 -0.000001520 -0.000045296 -0.000056120 0.000011951 -0.000077929 -0.000017517 0.000076716 -0.000013011 0.000018747 -0.000002571 -0.000008884 -0.000008303 0.000001553 -0.000015015 -0.000003962 0.000016041 0.000005412 0.000003593 0.000014424 0.000005927 0.000003037 0.000006336 -0.000000992 0.000029605 -0.000003116 -0.000004526 0.000018472 0.000000507 0.000005499 0.000012639 0.000009312 0.000024929 -0.000017214 0.000004309 -0.000005449 0.000018924 0.000005873 0.000009095 -0.000018363 -0.000019614 -0.000004174 0.000004424 -0.000012278 0.000023982 0.000004728 -0.000019373 0.000012625 0.000005671 0.000001668 0.000011204 0.000002051 -0.000005408 0.000022182 0.000017368 -0.000020807 0.000000793 -0.000004438 0.000009720 0.000034151 0.000001383 -0.000017372 0.000041136 -0.000015850 -0.000032060 0.000029430 -0.000006096 -0.000016795 0.000026182 -0.000019004 -0.000029513 0.000007755 -0.000037868 -0.000003504 196.15989999999994 AuxInfo=1/0/N:15,16,14,6,5,9,3,12,8,10,13,11,2,4,7,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:38OCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s4;s5;s7;s10;s8s11;s9;s11;s13;s13;s2;s3;s3;s5;s5;s6;s6;s6;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000122836 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,14,6,5,9,3,12,8,10,13,11,2,4,7,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:38OCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s4;s5;s7;s10;s8s11;s9;s11;s13;s13;s2;s3;s3;s5;s5;s6;s6;s6;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21498.inp" -scrdir="/scratch/" chk=000122836-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122836 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000069 0.098714 0.028071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172486e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.5743531209 204 472 204 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,14,6,5,9,3,12,8,10,13,11,2,4,7,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:38OCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s4;s5;s7;s10;s8s11;s9;s11;s13;s13;s2;s3;s3;s5;s5;s6;s6;s6;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.866420 0.000000 3.981092 1.556513 0.000000 2.417108 1.530454 2.558187 0.000000 3.951894 2.598722 1.552969 3.111090 0.000000 3.929974 1.551905 2.558394 2.540066 3.957906 0.000000 1.413674 2.576523 3.663878 1.420083 3.782147 3.622506 0.000000 3.694346 2.574974 3.164901 1.415805 3.776162 3.162841 2.412388 0.000000 5.435365 3.943100 2.550480 4.529641 1.514779 5.101141 5.261422 4.958074 0.000000 2.463713 3.884381 4.853017 2.477004 4.832231 4.808518 1.414998 2.799303 6.216850 0.000000 3.759062 4.419204 5.208276 2.888763 5.295598 5.177927 2.461777 2.457093 6.540264 1.415673 0.000000 4.220163 3.883862 4.485254 2.477070 4.826771 4.470801 2.806652 1.412252 5.959270 2.428450 1.417622 0.000000 6.364222 5.021794 3.647187 5.328200 2.591984 6.184955 6.019693 5.481795 1.365190 6.750450 6.876272 6.270908 0.000000 5.015361 5.938434 6.676274 4.407984 6.650233 6.656566 3.855865 3.856338 7.805961 2.551996 1.519470 2.559971 7.975605 0.000000 7.817265 6.355849 4.882881 6.792882 3.966705 7.393406 7.527841 6.903915 2.511711 8.271035 8.362397 7.701957 1.521653 9.421416 0.000000 6.358389 5.370311 4.239273 5.237078 3.167330 6.613162 5.788271 5.137816 2.555492 6.213093 6.137737 5.607094 1.519195 7.031487 2.557580 0.000000 2.315443 1.105726 2.164463 2.139768 2.781742 2.165146 2.611099 3.449541 4.167407 4.024624 4.866322 4.616815 5.359423 6.356749 6.672467 5.807709 0.000000 4.727848 2.199345 1.108676 2.818316 2.184197 2.836755 4.109208 2.894089 2.809044 5.107137 5.158197 4.184962 3.588657 6.561784 4.761262 4.017641 3.089962 0.000000 4.656573 2.178052 1.109493 3.499961 2.185609 2.715852 4.563862 4.161435 2.753458 5.838118 6.262313 5.526207 3.979780 7.747734 4.969422 4.882829 2.514944 1.775628 0.000000 3.683322 2.841163 2.179916 2.762312 1.104653 4.296588 3.260134 3.249693 2.176836 4.069801 4.431919 4.061208 2.766602 5.698807 4.276907 2.763496 3.128784 2.523060 3.093157 0.000000 3.516084 2.779714 2.170904 3.402312 1.110795 4.183300 3.751039 4.378695 2.154923 4.894927 5.628715 5.393361 3.306360 6.983640 4.565475 3.946880 2.502976 3.087469 2.538849 1.772128 0.000000 4.709025 2.209324 2.835968 2.835363 4.315358 1.106381 4.105400 2.931726 5.310090 5.103078 5.169486 4.211296 6.235858 6.584917 7.396346 6.566631 3.098843 2.665459 3.074416 4.559375 4.784784 0.000000 4.585845 2.199555 2.793902 3.501954 4.214548 1.106270 4.522746 4.193797 5.171986 5.794880 6.245476 5.540227 6.354643 7.737083 7.418194 7.014054 2.505544 3.186088 2.488432 4.795102 4.338018 1.787278 0.000000 3.768424 2.204798 3.526445 2.780159 4.787662 1.104816 3.544779 3.456267 6.050290 4.631911 5.083693 4.565351 7.137186 6.497333 8.403492 7.467893 2.519158 3.851736 3.738607 5.005589 4.874272 1.786421 1.791407 0.000000 4.578095 2.767984 3.011982 2.166564 3.881513 3.033771 3.409131 1.096779 4.843130 3.896014 3.443187 2.168870 5.323463 4.727348 6.627634 5.093798 3.818807 2.402924 3.890102 3.542781 4.656998 2.465158 3.960968 3.542815 0.000000 5.971147 4.309180 2.887173 5.187360 2.213671 5.281837 5.963406 5.724245 1.102776 7.045859 7.451654 6.841674 2.110671 8.776658 2.668697 3.527578 4.418949 3.253405 2.642047 3.125301 2.540005 5.553675 5.117231 6.265917 5.528722 0.000000 2.704019 4.756812 5.752361 3.465779 5.581304 5.698993 2.180943 3.899086 6.957396 1.099851 2.177781 3.428308 7.478333 2.754791 8.989774 6.906369 4.698877 6.105980 6.698038 4.814343 5.481525 6.092623 6.636183 5.421180 4.995822 7.776682 0.000000 5.316199 4.751925 5.187528 3.461754 5.569400 5.180190 3.902792 2.177365 6.539011 3.425603 2.178184 1.096223 6.688047 2.768454 8.033094 5.905202 5.584120 4.683024 6.203175 4.798165 6.258595 4.715364 6.231279 5.315356 2.492589 7.440408 4.339532 0.000000 5.084659 6.434614 7.335365 4.929645 7.308805 7.111710 4.127474 4.603065 8.550270 2.736780 2.184228 3.422185 8.807326 1.104808 10.279868 7.916693 6.710831 7.339703 8.373570 6.393431 7.503480 7.150974 8.181505 6.802548 5.545688 9.487244 2.542152 3.743134 0.000000 5.427287 6.406842 6.948032 4.903548 6.691457 7.300231 4.332130 4.368456 7.718693 3.058514 2.179233 3.115739 7.726817 1.107606 9.123558 6.638215 6.801125 6.824764 8.047555 5.655078 7.039637 7.240085 8.349724 7.259484 5.205387 8.746915 3.147647 3.247339 1.781444 0.000000 5.868297 6.431229 7.138965 4.925846 7.263889 6.965747 4.616775 4.106574 8.361841 3.433658 2.178525 2.711243 8.477484 1.103999 9.880988 7.500904 6.981828 6.874007 8.198212 6.339462 7.711443 6.730602 8.066317 6.802280 4.798679 9.329518 3.765202 2.499865 1.786590 1.780951 0.000000 8.484044 6.819770 5.325602 7.193023 4.623780 7.733828 8.040754 7.098134 3.249102 8.713699 8.634432 7.844635 2.181820 9.637600 1.108737 2.834248 7.283064 4.976245 5.436636 4.851470 5.378858 7.579445 7.788949 8.772012 6.689253 3.446429 9.499483 8.030223 10.566171 9.336297 9.984426 0.000000 8.040718 6.435868 4.925726 7.104185 4.148111 7.366958 7.886569 7.348369 2.635933 8.774287 8.971336 8.288735 2.187149 10.129315 1.104145 3.515754 6.669955 4.916102 4.765206 4.708756 4.613796 7.434307 7.227177 8.401667 7.029097 2.316138 9.499786 8.682803 10.951706 9.910821 10.607720 1.791076 0.000000 8.289075 7.141596 5.739246 7.477889 4.625066 8.287578 8.059775 7.624306 3.248090 8.715054 8.841270 8.309566 2.181337 9.804177 1.108839 2.830732 7.369379 5.698875 5.881032 4.812535 5.082996 8.347354 8.344878 9.258279 7.452787 3.450407 9.338964 8.651062 10.635783 9.397164 10.318314 1.776913 1.790732 0.000000 7.146468 5.919492 4.757759 5.734086 3.960088 7.009465 6.418157 5.375975 3.294688 6.753584 6.458799 5.764506 2.171860 7.263037 2.798796 1.108458 6.507827 4.285360 5.387103 3.566099 4.866693 6.790227 7.433041 7.893726 5.163897 4.176182 7.516508 5.860740 8.231899 6.861367 7.582603 2.621733 3.817934 3.147330 0.000000 6.833617 6.217856 5.158636 6.012959 3.903642 7.549259 6.362378 5.985593 3.263371 6.677139 6.660752 6.315878 2.173453 7.416022 2.843704 1.108792 6.532119 5.055908 5.784384 3.446530 4.476713 7.575899 7.951229 8.358965 6.060800 4.157709 7.234115 6.627323 8.251030 6.883115 7.954808 3.222782 3.848484 2.667141 1.776393 0.000000 5.452071 4.670206 3.782831 4.314128 2.764281 5.970269 4.782878 4.199166 2.730592 5.128527 5.045897 4.584949 2.198883 5.957921 3.523741 1.101749 5.129619 3.600628 4.618960 2.033619 3.549141 5.948843 6.505977 6.730852 4.307352 3.821603 5.831874 4.955045 6.828924 5.602791 6.464992 3.837288 4.368658 3.858045 1.787193 1.787592 0.000000 0.988969 3.851611 4.926278 3.253298 4.740155 4.873640 1.987550 4.397947 6.179885 2.506121 3.915393 4.668054 7.029765 4.947757 8.482756 6.913777 3.278600 5.657323 5.611915 4.367504 4.234302 5.637485 5.532890 4.608467 5.366281 6.749491 2.317822 5.750133 4.831168 5.311113 5.890005 9.182198 8.750247 8.861113 7.733724 7.268934 5.982047 0.000000 C15H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,14,6,5,9,3,12,8,10,13,11,2,4,7,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:38OCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s4;s5;s7;s10;s8s11;s9;s11;s13;s13;s2;s3;s3;s5;s5;s6;s6;s6;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6678049 0.2727325 0.2296581 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= 9870 NPrTT= 49230 LenC2= 8957 LenP2D= 28822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.41D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.721655351357 -658.846102497036 -0.124447145679 -659.089118591609 -0.243016094573 -659.095105955438 -0.005987363829 -659.104485064372 -0.009379108934 -659.105094098229 -0.000609033857 -659.105108070253 -0.000013972024 -659.105113922418 -0.000005852164 -659.105354859676 -0.000240937258 -659.105354949675 -0.000000089999 -659.105355150618 -0.000000200943 -659.105355264837 -0.000000114219 -659.105355275943 -0.000000011106 -659.105355276413 -0.000000000471 -659.105355276480 -0.000000000066 -659.105355276497 -0.000000000017 -659.105355276 16 6.555254748134e+02 -3.660838180392e+03 1.281632997181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078639. IVT= 146674 IEndB= 146674 NGot= 2818572288 MDV= 2599801110 LenX= 2599801110 LenY= 2599759053 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943027. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 2.63D+02 6.94D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 7.32D+01 1.94D+00. 114 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 1.39D-01 2.96D-02. 114 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 2.56D-05 5.58D-04. 52 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.83D-09 3.18D-06. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 7.56D-14 2.69D-08. 1 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 1.17D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.064 -16.536 176.902 11.445 8.422 144.036 256.504 -37.511 314.791 31.802 39.033 283.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1857.300S 2017-08-27T11:50:12.000+02:00 -18.78815 -9.96003 -9.91337 -9.90188 -9.90113 -9.89734 -9.89553 -9.89344 -9.89280 -9.89166 -9.88122 -9.87860 -9.87807 -9.87796 -9.87785 -9.87411 -0.96444 -0.77472 -0.73188 -0.71810 -0.68428 -0.66470 -0.65640 -0.61636 -0.61187 -0.59477 -0.55956 -0.54439 -0.52656 -0.49658 -0.47534 -0.44881 -0.43688 -0.41304 -0.40349 -0.38456 -0.37955 -0.37798 -0.37247 -0.37211 -0.36379 -0.35267 -0.34801 -0.34149 -0.33069 -0.32875 -0.32805 -0.31415 -0.31152 -0.30767 -0.30672 -0.29880 -0.27960 -0.27839 -0.27346 -0.26505 -0.26276 -0.21082 -0.18950 -0.18604 -0.03250 -0.01844 0.00514 0.03391 0.08588 0.09213 0.09343 0.09950 0.10680 0.11408 0.12266 0.13052 0.13245 0.13916 0.14132 0.15140 0.15413 0.15759 0.16014 0.16328 0.17021 0.17483 0.18220 0.18332 0.18730 0.19333 0.19434 0.19731 0.20609 0.20985 0.21393 0.21973 0.22826 0.23189 0.23776 0.24641 0.24906 0.25192 0.25878 0.26995 0.27581 0.28241 0.28899 0.30248 0.31340 0.31663 0.32558 0.33155 0.33976 0.34847 0.35463 0.36483 0.36623 0.37187 0.38286 0.38579 0.39179 0.39819 0.40760 0.41127 0.42011 0.42792 0.43436 0.44011 0.44567 0.45947 0.47073 0.47426 0.48629 0.49745 0.50157 0.50950 0.51720 0.52278 0.55027 0.56931 0.57908 0.58306 0.60232 0.63175 0.63867 0.65718 0.66513 0.69803 0.72404 0.75888 0.76339 0.77724 0.78265 0.79728 0.85325 0.87272 0.88388 0.89465 0.91194 0.94429 0.95865 0.96984 0.97565 0.98534 1.00149 1.02483 1.04109 1.04867 1.05882 1.06975 1.07470 1.08870 1.10584 1.11040 1.12283 1.12937 1.14086 1.15432 1.17320 1.19329 1.21957 1.23575 1.24939 1.28033 1.28895 1.31431 1.33176 1.39545 1.40291 1.45614 1.48890 1.74269 22.32337 22.43101 22.54316 22.58121 22.59601 22.61507 22.63090 22.64119 22.66017 22.68550 22.69593 22.70786 22.72132 22.75930 22.80123 41.52899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.448879 -0.198517 -0.403043 0.382068 -0.439697 -0.732243 0.125531 -0.375205 -0.309805 -0.575773 0.490022 -0.450167 0.366294 -0.812957 -0.786539 -0.796177 0.251058 0.207780 0.197186 0.218745 0.199120 0.208079 0.212041 0.228074 0.230323 0.212169 0.216482 0.227783 0.221767 0.234370 0.225693 0.213535 0.227060 0.213281 0.214846 0.216778 0.235745 0.353175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.095704 0.052541 0.001923 0.382068 -0.021832 -0.084049 0.125531 -0.144882 -0.097636 -0.359292 0.490022 -0.222384 0.366294 -0.131128 -0.132663 -0.128808 0.00000 4.67892426e-01 -5.11857558e-01 2.60931158e-01 1.78063529e+02 -1.65358770e+01 1.76901839e+02 1.14447674e+01 8.42161420e+00 1.44036197e+02 -9.5148 0.0003 0.0005 0.0007 3.3100 7.8619 9.9496 18.7866 23.2590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8656 18.2734 23.1148 28.3526 55.1100 86.6994 113.5029 126.2955 160.3430 183.7396 188.9315 209.1303 219.1162 231.0718 274.4365 291.1035 302.8430 319.3548 341.4810 384.6178 414.3686 418.6403 465.0196 474.7327 487.5232 509.3874 542.0660 571.7541 595.1170 688.2740 725.0095 736.7535 755.6316 808.3377 818.9560 839.7205 841.0542 904.3653 930.4915 948.1366 950.0007 953.9412 986.7969 994.5148 1002.8344 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