Gaussian 09 GINC-KIMIK2077 CBGUSER 000013451 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21783.inp" -scrdir="/scratch/" chk=000013451.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013451 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 16 14 14 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 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 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 0 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 10 4 10 28 10 11 29 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 12 13 14 30 15 31 16 32 16 33 34 1.2287 1.446 1.3988 1.0151 1.3976 1.4145 1.017 1.5324 1.5324 1.0971 1.5287 1.0967 1.0975 1.5287 1.0976 1.0965 1.5256 1.0962 1.0961 1.5256 1.096 1.0967 1.097 1.0958 1.3854 1.3852 1.395 1.0865 1.3949 1.0798 1.3949 1.0861 1.3949 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 10 11 2 2 2 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 2 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 28 28 11 29 29 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 3 3 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 123.0856 118.7008 118.0377 127.8529 116.6222 115.5249 111.0656 111.0772 107.1973 111.2529 108.031 108.033 112.4956 110.3145 108.95 109.3401 108.723 106.8439 112.4943 108.8879 110.5802 108.662 109.2957 106.736 111.6563 110.0984 109.3799 109.5706 109.4289 106.5726 111.652 109.517 109.7188 109.5525 109.5085 106.7687 111.7271 109.3735 109.6717 109.3687 109.6861 106.8914 123.112 126.6055 110.2825 119.3199 119.3059 121.3742 119.3175 121.2827 119.3998 119.317 125.1318 115.5513 119.9896 120.0108 119.9995 119.9962 120.0874 119.9164 120.0055 119.9955 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 28 28 28 4 4 28 28 11 11 29 29 10 10 29 29 2 2 2 6 6 6 17 17 17 2 2 2 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 13 13 3 3 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 17 5 6 17 1 3 1 3 1 2 1 2 12 13 12 13 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 147.8102 -87.805 30.007 -37.1095 87.2752 -154.9127 -0.025 179.9961 -175.136 4.8851 0.0199 179.9978 -179.9007 0.0772 -179.958 -0.0045 -0.0367 179.9169 71.7286 -50.6513 -167.639 -52.5566 -174.9365 68.0758 -170.9756 66.6445 -50.3432 -71.7183 167.7694 50.7968 52.5604 -67.9519 175.0754 170.9782 50.4659 -66.5068 53.7533 -68.1894 175.023 176.6815 54.7388 -62.0488 -67.0096 171.0477 54.2602 -53.7599 -175.2759 67.8387 66.8824 -54.6336 -171.519 -176.9959 61.4881 -55.3973 -54.3347 66.9011 -176.1757 67.9116 -170.8526 -53.9295 -175.576 -54.3402 62.583 54.3368 -66.9018 176.1695 175.8322 54.5936 -62.3351 -67.3834 171.378 54.4493 179.9507 -0.0356 -0.0019 -179.9882 -179.9464 0.0554 0.0061 -179.9921 0.0016 -179.9956 179.9882 -0.009 -0.0101 179.9985 179.9883 -0.0032 -0.0056 -179.9991 179.9916 -0.0019 0.0099 -179.9966 -179.9987 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7744 LenP2D= 25432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.23D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00391 0.00566 0.00625 0.00651 0.01023 0.01488 0.01705 0.01737 0.01906 0.02034 0.02088 0.02150 0.02156 0.02156 0.02157 0.02170 0.02186 0.02222 0.02248 0.03812 0.03904 0.04177 0.04457 0.04815 0.04860 0.04967 0.05406 0.05510 0.05599 0.05732 0.06325 0.06833 0.07976 0.08140 0.08167 0.08180 0.08241 0.08405 0.08828 0.12086 0.12164 0.14255 0.14314 0.15480 0.15945 0.15998 0.16001 0.16005 0.16014 0.16079 0.17456 0.21371 0.21840 0.21999 0.22215 0.22957 0.23847 0.24737 0.27195 0.28001 0.28249 0.28845 0.29493 0.29605 0.30456 0.33918 0.33966 0.34003 0.34027 0.34042 0.34079 0.34091 0.34126 0.34144 0.34238 0.34848 0.35193 0.35241 0.35269 0.35430 0.35914 0.37348 0.38652 0.42454 0.42987 0.44717 0.44956 0.45380 0.45839 0.46510 0.46556 0.47718 0.52131 0.56974 0.84859 RFO step: Lambda=-1.08419503D-08. 1 2 3 0.00078497 0.00000112 0.00000000 0.00000031 0.00000022 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.39909 2.79960 2.63182 1.92907 2.66464 2.68637 1.93159 2.92604 2.93669 2.08899 2.92990 2.09230 2.09335 2.92193 2.09666 2.08780 2.92571 2.10165 2.09167 2.92601 2.09143 2.09719 2.09737 2.09227 2.68915 2.68675 2.66319 2.07608 2.66748 2.06212 2.67290 2.07092 2.67189 2.07144 2.06950 2.10876 2.05934 2.11278 2.23382 2.04563 2.00365 1.91690 1.95173 1.85095 1.93542 1.91673 1.88992 1.96846 1.91671 1.87848 1.93584 1.89386 1.86662 1.95906 1.88530 1.89824 1.90948 1.94173 1.86691 1.94138 1.92881 1.91174 1.90520 1.92725 1.84726 1.94363 1.91750 1.91101 1.92282 1.90937 1.85748 1.94241 1.90096 1.92366 1.90327 1.92718 1.86440 2.13330 2.16786 1.98199 2.04514 2.15392 2.08413 2.10307 2.09085 2.08927 2.08235 2.08001 2.12082 2.09999 2.08481 2.09838 2.11975 2.07276 2.09067 2.07708 2.10181 2.10430 2.71582 -1.41088 0.64570 -0.49790 1.65859 -2.56801 -0.00242 -3.13493 -3.06967 0.08101 0.03535 -3.11553 -3.09162 0.04068 3.13492 -0.00656 -0.02100 3.12071 1.24317 -0.92559 -2.95163 -0.92284 -3.09160 1.16555 -3.01093 1.10350 -0.92254 -1.21707 2.95952 0.93915 0.92894 -1.17766 3.08516 3.03300 0.92640 -1.09397 0.94393 -1.17525 3.07933 3.10214 0.98296 -1.04564 -1.13555 3.02845 0.99985 -0.96015 -3.09543 1.15374 1.13244 -1.00284 -3.03686 -3.09183 1.05608 -0.97794 -0.95663 1.14222 -3.10091 1.17628 -3.00805 -0.96800 -3.08305 -0.98419 1.05586 0.96913 -1.12836 3.11139 3.10134 1.00384 -1.03960 -1.14571 3.03998 0.99654 -3.14087 0.00052 0.00062 -3.14118 3.13982 -0.00415 -0.00166 3.13756 0.00048 -3.14120 -3.14090 0.00060 0.00163 -3.14144 -3.13752 0.00259 -0.00053 -3.14135 3.14116 0.00033 -0.00054 3.14028 -3.14063 0.00019 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 2.39909 2.79964 2.63185 1.92907 2.66464 2.68641 1.93160 2.92597 2.93668 2.08901 2.92996 2.09233 2.09335 2.92198 2.09667 2.08780 2.92572 2.10165 2.09167 2.92601 2.09145 2.09718 2.09738 2.09229 2.68913 2.68675 2.66324 2.07607 2.66751 2.06212 2.67290 2.07093 2.67192 2.07144 2.06951 2.10875 2.05934 2.11284 2.23383 2.04562 2.00364 1.91682 1.95169 1.85103 1.93544 1.91669 1.88998 1.96848 1.91672 1.87848 1.93582 1.89386 1.86660 1.95905 1.88532 1.89822 1.90950 1.94173 1.86691 1.94139 1.92882 1.91172 1.90519 1.92723 1.84730 1.94367 1.91748 1.91099 1.92279 1.90937 1.85752 1.94243 1.90100 1.92366 1.90329 1.92713 1.86438 2.13326 2.16790 1.98199 2.04515 2.15388 2.08415 2.10305 2.09089 2.08925 2.08235 2.08008 2.12075 2.10000 2.08481 2.09838 2.11974 2.07278 2.09066 2.07708 2.10181 2.10430 2.71626 -1.41050 0.64618 -0.49679 1.65964 -2.56687 -0.00287 -3.13556 -3.07081 0.07969 0.03375 -3.11696 -3.09240 0.04008 3.13718 -0.00407 -0.01954 3.12239 1.24306 -0.92570 -2.95173 -0.92285 -3.09161 1.16555 -3.01100 1.10342 -0.92260 -1.21697 2.95957 0.93922 0.92892 -1.17772 3.08511 3.03299 0.92635 -1.09401 0.94390 -1.17528 3.07927 3.10213 0.98295 -1.04569 -1.13559 3.02841 0.99977 -0.96009 -3.09534 1.15380 1.13253 -1.00272 -3.03677 -3.09173 1.05620 -0.97785 -0.95656 1.14235 -3.10078 1.17636 -3.00791 -0.96786 -3.08293 -0.98402 1.05603 0.96906 -1.12849 3.11129 3.10124 1.00369 -1.03971 -1.14577 3.03986 0.99646 -3.14051 0.00096 0.00075 -3.14097 3.13957 -0.00464 -0.00166 3.13731 0.00036 -3.14124 -3.14111 0.00048 0.00151 -3.14149 -3.13739 0.00279 -0.00054 -3.14135 3.14106 0.00025 -0.00041 3.14040 -3.14058 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004683 0.000785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.805437e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 10 4 10 28 10 11 29 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 12 13 14 30 15 31 16 32 16 33 34 1.2695 1.4815 1.3927 1.0208 1.4101 1.4216 1.0222 1.5484 1.554 1.1054 1.5504 1.1072 1.1078 1.5462 1.1095 1.1048 1.5482 1.1121 1.1069 1.5484 1.1067 1.1098 1.1099 1.1072 1.423 1.4218 1.4093 1.0986 1.4116 1.0912 1.4144 1.0959 1.4139 1.0962 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 10 11 2 2 2 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 2 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 28 28 11 29 29 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 3 3 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 120.8228 117.9917 121.0536 127.9883 117.206 114.801 109.8303 111.8261 106.0516 110.8913 109.8204 108.2844 112.7842 109.8191 107.6289 110.9153 108.5102 106.9495 112.2457 108.02 108.7614 109.405 111.253 106.9663 111.2331 110.5127 109.5348 109.1598 110.4231 105.8403 111.3619 109.8647 109.4929 110.1696 109.3991 106.4258 111.2918 108.9172 110.2176 109.0496 110.4194 106.822 122.2291 124.2093 113.5595 117.1779 123.4105 119.4116 120.4968 119.7968 119.7064 119.3101 119.1759 121.5139 120.3207 119.4507 120.2286 121.453 118.7606 119.7864 119.0077 120.4248 120.5675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 28 28 28 4 4 28 28 11 11 29 29 10 10 29 29 2 2 2 6 6 6 17 17 17 2 2 2 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 13 13 3 3 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 17 5 6 17 1 3 1 3 1 2 1 2 12 13 12 13 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 155.6048 -80.8376 36.9959 -28.5275 95.0302 -147.1364 -0.1384 -179.6181 -175.879 4.6414 2.0256 -178.5066 -177.1367 2.331 179.6177 -0.3759 -1.203 178.8035 71.2282 -53.0327 -169.1161 -52.8749 -177.1357 66.7808 -172.5135 63.2256 -52.8578 -69.7328 169.5678 53.8093 53.2244 -67.475 176.7665 173.7783 53.0789 -62.6796 54.0831 -67.3371 176.4327 177.7397 56.3195 -59.9107 -65.0623 173.5176 57.2873 -55.0127 -177.3549 66.1042 64.8838 -57.4584 -173.9993 -177.1489 60.5089 -56.032 -54.811 65.4446 -177.669 67.3959 -172.3485 -55.4621 -176.6457 -56.39 60.4964 55.5273 -64.6501 178.2693 177.6934 57.516 -59.5645 -65.6444 174.1781 57.0976 -179.9583 0.0296 0.0355 -179.9765 179.8986 -0.2376 -0.0949 179.7689 0.0278 -179.9777 -179.9602 0.0344 0.0936 -179.9913 -179.7669 0.1482 -0.0305 -179.9864 179.9749 0.0191 -0.0307 179.925 -179.9449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311676 0.000000 2.347510 2.294610 0.000000 2.865149 1.446024 3.675049 0.000000 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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 1.13242 0.85928 0.96771 0.83985 1.29817 1.04536 1.07623 0.42715 0.21486 0.40062 1.15909 0.83119 0.81652 0.72076 0.95660 0.96589 1.21311 0.13891 0.13174 0.52065 1.15906 0.83119 0.81704 0.74139 0.97204 0.97067 1.20153 0.16934 0.14711 0.49849 1.17429 0.81415 0.73048 0.57157 0.80955 0.90187 0.90719 0.00572 0.09213 0.03738 1.17424 0.81419 0.72278 0.63261 0.90022 0.88561 0.89781 0.14312 0.11986 0.15930 1.17426 0.81418 0.72516 0.61660 0.91851 0.88789 0.87466 0.18767 0.13383 0.08967 1.17425 0.81425 0.72434 0.60231 0.90558 0.88716 0.88646 0.19125 0.14030 0.09559 1.17425 0.81426 0.72373 0.60598 0.89211 0.88745 0.90057 0.14904 0.12499 0.15287 1.17425 0.81426 0.72454 0.60140 0.89293 0.91436 0.87250 0.14840 0.17147 0.07113 1.17441 0.81440 0.79185 0.09310 0.86339 0.87109 0.79185 0.11894 0.05864 0.14856 1.17435 0.81404 0.77107 0.24611 0.81810 0.97187 0.81345 -0.09627 -0.19539 0.18759 1.17427 0.81411 0.74596 0.52099 0.92894 0.92284 0.81160 0.12696 0.15480 0.26461 1.17427 0.81407 0.75135 0.52966 0.94145 0.94572 0.77596 0.02923 0.14946 0.23144 1.17439 0.81414 0.75704 0.49776 0.92264 0.94026 0.76017 0.01705 0.08403 0.23938 1.17439 0.81407 0.75598 0.52359 0.92942 0.94209 0.74939 0.00243 0.11001 0.24423 1.17436 0.81416 0.75340 0.50826 0.94089 0.91559 0.77703 0.15759 -0.03099 0.24954 0.51809 0.22117 0.51766 0.26260 0.51687 0.27694 0.51812 0.28378 0.51715 0.24337 0.52222 0.29628 0.51921 0.26579 0.51948 0.26910 0.51949 0.27883 0.51858 0.27900 0.52028 0.27458 0.50458 0.22095 0.50428 0.21432 0.52057 0.25494 0.51061 0.17690 0.52084 0.25029 0.52087 0.24839 0.52074 0.24952 -2.3828 -3.6276 -0.0331 4.3403 -85.7593 -92.7150 -99.8491 -0.7579 1.7495 0.9343 7.0152 0.0595 -7.0747 -0.7579 1.7495 0.9343 47.1093 -10.8129 -4.0045 26.2429 10.8196 0.4249 -5.1158 4.6918 -0.2117 0.2872 -6151.9885 -663.0470 -421.1390 -39.5713 65.5577 -25.3535 -2.9187 -2.2485 -0.9991 -1121.0577 -1222.4036 -190.4778 -2.0762 6.4546 -3.3132 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 0 200.1518999999999 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331782 0.000000 2.369161 2.344730 0.000000 2.835783 1.481482 3.735143 0.000000 4.279386 2.479652 4.776399 1.548394 0.000000 3.356540 2.514305 4.480635 1.554032 2.555124 0.000000 5.243845 3.119823 5.284055 2.580846 1.550437 2.992014 0.000000 4.508468 3.132594 5.002070 2.573940 2.984352 1.546220 2.556446 0.000000 5.534860 3.726219 5.838504 3.008631 2.557250 2.555864 1.548220 1.548379 0.000000 1.269543 1.392697 1.410067 2.499751 3.758368 3.263559 4.504502 4.085239 4.967933 0.000000 2.999875 3.717516 1.421568 5.026452 6.154252 5.658691 6.700830 6.232598 7.189054 2.544936 0.000000 4.401155 4.744390 2.427731 6.161390 7.128294 6.819566 7.494014 7.184772 8.049590 3.780422 1.423039 0.000000 2.914097 4.441074 2.503617 5.508241 6.811375 6.003101 7.541490 6.804831 7.906864 3.073276 1.421768 2.456339 0.000000 5.396476 6.073889 3.730370 7.448272 8.481805 8.046051 8.889407 8.458524 9.400228 4.993682 2.459005 1.409302 2.836551 0.000000 4.274718 5.837696 3.772077 6.918807 8.217058 7.369161 8.927037 8.137928 9.277089 4.480370 2.445175 2.811624 1.411570 2.437081 0.000000 5.356231 6.545481 4.265426 7.785945 8.973421 8.296472 9.541247 8.891720 9.962386 5.287517 2.845550 2.449375 2.464649 1.414440 1.413905 0.000000 2.510097 2.079050 3.953759 1.105444 2.186387 2.171393 3.527243 3.509666 3.979399 2.604444 5.089228 6.337519 5.336957 7.534984 6.718800 7.709977 0.000000 4.471915 2.677409 4.713202 2.187680 1.107200 3.514818 2.203495 3.992694 3.523786 3.859525 6.061225 6.946926 6.786831 8.293574 8.158780 8.840877 2.544441 0.000000 4.854891 3.411978 5.715807 2.159529 1.107754 2.820980 2.172900 3.384283 2.823690 4.571320 7.050463 8.105091 7.570380 9.429562 8.975864 9.828354 2.443766 1.779926 0.000000 4.033512 3.442628 5.463586 2.170892 2.834792 1.109504 3.401851 2.182144 2.835170 4.160780 6.606637 7.825622 6.823874 9.025064 8.176041 9.190381 2.433158 3.839040 2.648776 0.000000 2.805162 2.709089 4.166346 2.177164 3.502553 1.104814 3.993823 2.202243 3.522667 2.971801 5.152063 6.376265 5.311031 7.497655 6.618956 7.613035 2.505700 4.339421 3.819041 1.779610 0.000000 5.173188 2.877764 4.725053 2.903024 2.202085 3.435019 1.112147 2.854450 2.182680 4.220225 6.127288 6.758157 7.122153 8.163320 8.462373 8.935549 3.919939 2.532573 3.100853 4.109261 4.261562 0.000000 6.241438 4.105888 6.227671 3.528461 2.185561 3.990295 1.106865 3.518338 2.195018 5.497478 7.649036 8.377400 8.531125 9.782865 9.912141 10.488757 4.348838 2.537520 2.484003 4.218266 5.036381 1.770322 0.000000 5.177166 4.125409 5.817206 3.527983 3.989415 2.186010 3.516517 1.106739 2.191822 4.911030 6.941471 7.899549 7.402704 9.105973 8.679092 9.465556 4.335844 5.039959 4.210775 2.500999 2.546310 3.857970 4.360506 0.000000 4.349644 2.860332 4.361566 2.866817 3.400959 2.183489 2.842099 1.109784 2.184169 3.711295 5.555658 6.371766 6.263839 7.643628 7.551244 8.175204 3.873517 4.233670 4.070865 3.096643 2.513875 2.690799 3.855540 1.775139 0.000000 6.031501 4.437848 6.663162 3.404577 2.833460 2.828523 2.177843 2.179705 1.109881 5.645816 8.004159 8.957412 8.606386 10.295274 9.991932 10.773183 4.178165 3.845165 2.647917 2.655833 3.843884 3.091787 2.497274 2.502704 3.094562 0.000000 6.408255 4.512956 6.438012 4.019199 3.518573 3.518036 2.192627 2.195348 1.107180 5.737661 7.765597 8.491323 8.579600 9.838543 9.912195 10.494558 5.037407 4.369097 3.832718 3.843640 4.370279 2.493275 2.542206 2.535523 2.509469 1.780150 0.000000 3.245388 1.020818 2.519294 2.157882 2.608941 3.092745 2.804401 3.244702 3.586196 2.109123 3.936577 4.700710 4.916206 6.094218 6.256775 6.770677 2.947151 2.684109 3.684006 4.058670 3.429907 2.228722 3.722115 4.288013 2.761654 4.458953 4.184450 0.000000 3.247955 2.462032 1.022153 3.943062 4.709441 4.757798 4.987155 5.016844 5.662227 2.085903 2.069946 2.523158 3.377161 3.929789 4.515069 4.751655 4.360816 4.565559 5.744697 5.788357 4.627963 4.255441 5.854402 5.895164 4.267526 6.579157 6.138399 2.203652 0.000000 4.911933 4.724576 2.636710 6.199689 6.973918 6.914252 7.163519 7.089489 7.799935 4.044491 2.187634 1.098612 3.452271 2.174303 3.910231 3.442174 6.524194 6.742084 8.015011 7.962728 6.615633 6.315033 7.973001 7.855072 6.206522 8.771398 8.138659 4.445788 2.280844 0.000000 2.188559 4.158207 2.746476 4.983032 6.378339 5.400691 7.242069 6.383196 7.528724 2.773993 2.173676 3.441325 1.091229 3.927713 2.189430 3.458516 4.666159 6.436430 7.018559 6.108247 4.651376 6.978589 8.247654 6.938362 6.000920 8.117091 8.293372 4.830432 3.747870 4.348585 0.000000 6.431243 6.909855 4.596313 8.330579 9.273070 8.946597 9.577897 9.246150 10.124787 5.930587 3.447441 2.169290 3.932399 1.095886 3.435017 2.182285 8.481226 9.040964 10.261633 9.956898 8.442263 8.772094 10.425785 9.898362 8.368829 11.067130 10.483428 6.808573 4.608920 2.492545 5.023523 0.000000 4.697960 6.542628 4.661217 7.478536 8.844090 7.844461 9.646321 8.724216 9.926530 5.153447 3.433108 3.907764 2.164038 3.432400 1.096156 2.177275 7.160760 8.825603 9.514937 8.556271 7.017146 9.269542 10.647525 9.195255 8.223794 10.566266 10.612607 7.072170 5.486584 5.006374 2.509566 4.344997 0.000000 6.369058 7.637036 5.360440 8.861780 10.061984 9.343354 10.635214 9.942327 11.039438 6.366532 3.940674 3.443011 3.455435 2.183756 2.184795 1.095130 8.754959 9.920367 10.906099 10.220777 8.622383 10.022376 11.582598 10.480512 9.219140 11.848180 11.560023 7.863831 5.826009 4.347375 4.364004 2.520747 2.515385 0.000000 1.5477484 0.2007332 0.1930446 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 44346 LenC2= 7729 LenP2D= 25283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.83D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.621092678650 -689.596998818175 0.024093860474 -689.897322776087 -0.300323957912 -689.869939912570 0.027382863517 -689.983145987473 -0.113206074903 -690.013676001739 -0.030530014266 -690.014353953643 -0.000677951905 -690.014453625481 -0.000099671838 -690.014456873398 -0.000003247917 -690.014768612958 -0.000311739559 -690.014769014246 -0.000000401288 -690.014769002758 0.000000011488 -690.014769173295 -0.000000170537 -690.014769182459 -0.000000009165 -690.014769183064 -0.000000000605 -690.014769183193 -0.000000000129 -690.014769183215 -0.000000000022 -690.014769183196 0.000000000019 -690.014769183 18 6.874641792165e+02 -3.731392984193e+03 1.291385906843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.37460984e-01 -1.42719458e+00 -1.30268289e-02 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 8 7 7 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 0.007685116 0.050306517 -0.000381717 0.012615708 -0.008081153 -0.002125626 0.007400394 -0.009565978 0.001003968 -0.003909220 0.011479484 -0.002632794 -0.001201541 -0.002855266 -0.003195958 -0.004229914 0.003337592 0.006402221 -0.004336150 -0.000510087 -0.002190586 -0.000664477 0.001231517 0.002826057 -0.002732840 -0.003975647 0.002959873 -0.020410386 -0.044210206 -0.000795988 -0.036913623 0.007346678 -0.003404531 0.008584664 -0.018524275 0.000798167 0.019456522 0.030212126 0.001892210 0.004465144 -0.008361727 0.000451155 0.004213758 0.001425873 0.000489928 0.017822448 0.001949614 0.001708733 0.004454373 0.004622421 -0.001835275 0.004059820 0.000652450 -0.006078738 -0.003980701 0.005219865 -0.000463492 -0.005109915 0.005817536 -0.001494380 0.005706048 0.003790695 0.000083481 0.005851630 -0.007813607 0.001050753 -0.003651713 -0.004294814 -0.004733629 -0.001555932 0.001447882 0.006869663 0.005958808 -0.005364613 0.002369658 -0.006113735 0.004970137 -0.001312614 -0.004132047 -0.005809168 0.003443997 -0.003965915 -0.004476651 -0.000533367 0.000053529 -0.003807109 -0.000587737 -0.004393291 -0.006146737 -0.000432300 -0.012854237 -0.000610270 -0.001258715 0.003408716 -0.005545516 0.000326619 0.001626634 0.005979851 0.000153913 0.006792324 0.000162586 0.000627051 0.050306517 0.010036708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.027636539926 -690.027645226114 -0.000008686187 -690.027645125306 0.000000100808 -690.027645261132 -0.000000135826 -690.027645268657 -0.000000007525 -690.027645269372 -0.000000000715 -690.027645269394 -0.000000000022 -690.027645269405 -0.000000000011 -690.027645269 8 6.864470696173e+02 -3.705572174199e+03 1.279127807918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724947 -14.036305 -14.019946 -10.025114 -9.950199 -9.936202 -9.903543 -9.902682 -9.901922 -9.900621 -9.897874 -9.894651 -9.894585 -9.891252 -9.889683 -9.886767 -0.955290 -0.861843 -0.838584 -0.763299 -0.744953 -0.681377 -0.672215 -0.669139 -0.656773 -0.582572 -0.555322 -0.553537 -0.546785 -0.527871 -0.500132 -0.496552 -0.474262 -0.434434 -0.430548 -0.412476 -0.402258 -0.394977 -0.387864 -0.380492 -0.378543 -0.368298 -0.349299 -0.343988 -0.335297 -0.334602 -0.330038 -0.322395 -0.312301 -0.304838 -0.296286 -0.280698 -0.271867 -0.265263 -0.259707 -0.219398 -0.212280 -0.205934 -0.183125 -0.031301 -0.029762 0.020970 0.026801 0.071026 0.090777 0.096674 0.101765 0.105984 0.111523 0.112384 0.119882 0.124403 0.137628 0.138391 0.147908 0.152693 0.164342 0.168989 0.175866 0.179311 0.183036 0.188681 0.195516 0.199018 0.207128 0.209698 0.211160 0.216200 0.227075 0.231128 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15.959955 15.957480 15.959975 15.954951 15.956309 15.958599 15.957388 15.955924 15.958594 15.956260 15.958476 15.954589 15.957380 2.320078 2.191310 1.895638 1.517444 1.430972 1.561590 1.399241 1.598549 1.643996 1.662440 1.417439 1.384670 1.425141 1.584726 1.470836 1.394967 1.249023 1.172294 1.076783 1.288521 1.078286 1.143871 1.413187 1.303640 1.203827 1.276000 2.032418 1.234234 1.204759 1.320834 1.316422 1.160810 1.434517 1.127523 1.378142 1.119337 1.327276 1.353449 1.453687 1.150915 2.037680 2.268152 1.544676 1.484665 1.548951 2.149914 1.280697 1.275972 1.264933 1.180341 1.215717 1.068455 1.154559 1.693705 1.374573 1.172592 1.466749 1.221356 1.259887 1.201713 1.326279 1.455930 1.407430 1.314252 1.522414 1.438336 1.626468 1.536268 1.244077 1.405049 1.469026 1.103504 1.344135 1.206351 1.208061 1.380892 1.218295 1.253860 1.282814 1.456339 1.283889 1.517522 1.594752 1.466259 1.482013 1.540714 1.729854 1.366963 1.663455 1.620458 1.959736 1.481674 1.532487 1.779113 2.062673 1.571653 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H H H H H -0.261655 -0.454463 -0.507842 -0.044339 -0.449743 -0.422433 -0.421487 -0.425255 -0.385260 0.273761 0.495087 -0.465075 -0.342624 -0.206855 -0.245607 -0.259818 0.260744 0.219738 0.206188 0.198098 0.239481 0.181502 0.214998 0.211422 0.201681 0.202417 0.205139 0.274465 0.281402 0.224493 0.312490 0.228871 0.230735 0.229743 0.00000 -9.93620 -9.90354 -9.90268 -9.90192 -9.90062 -9.89787 -9.89465 -9.89459 -9.89125 -9.88968 -9.88677 -0.95529 -0.86184 -0.83858 -0.76330 -0.74495 -0.68138 -0.67222 -0.66914 -0.65677 -0.58257 -0.55532 -0.55354 -0.54679 -0.52787 -0.50013 -0.49655 -0.47426 -0.43443 -0.43055 -0.41248 -0.40226 -0.39498 -0.38786 -0.38049 -0.37854 -0.36830 -0.34930 -0.34399 -0.33530 -0.33460 -0.33004 -0.32239 -0.31230 -0.30484 -0.29629 -0.28070 -0.27187 -0.26526 -0.25971 -0.21940 -0.21228 -0.20593 -0.18312 -0.03130 -0.02976 0.02097 0.02680 0.07103 0.09078 0.09667 0.10176 0.10598 0.11152 0.11238 0.11988 0.12440 0.13763 0.13839 0.14791 0.15269 0.16434 0.16899 0.17587 0.17931 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72495 -14.03630 -14.01995 -10.02511 -9.95020 -9.93620 -9.90354 -9.90268 -9.90192 -9.90062 -9.89787 -9.89465 -9.89459 -9.89125 -9.88968 -9.88677 -0.95529 -0.86184 -0.83858 -0.76330 -0.74495 -0.68138 -0.67222 -0.66914 -0.65677 -0.58257 -0.55532 -0.55354 -0.54679 -0.52787 -0.50013 -0.49655 -0.47426 -0.43443 -0.43055 -0.41248 -0.40226 -0.39498 -0.38786 -0.38049 -0.37854 -0.36830 -0.34930 -0.34399 -0.33530 -0.33460 -0.33004 -0.32239 -0.31230 -0.30484 -0.29629 -0.28070 -0.27187 -0.26526 -0.25971 -0.21940 -0.21228 -0.20593 -0.18312 -0.03130 -0.02976 0.02097 0.02680 0.07103 0.09078 0.09667 0.10176 0.10598 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13249 0.85922 0.96926 0.86033 1.29641 1.01511 1.07765 0.44369 0.22973 0.41425 1.15912 0.83119 0.81712 0.72769 0.95080 0.96366 1.20364 0.14303 0.14463 0.51346 1.15909 0.83119 0.81705 0.74692 0.96543 0.97173 1.19311 0.16404 0.15870 0.49003 1.17438 0.81414 0.73109 0.58703 0.79508 0.88127 0.90385 0.00960 0.07722 0.04878 1.17428 0.81421 0.72102 0.65266 0.89023 0.87918 0.89208 0.14173 0.12586 0.16409 1.17430 0.81421 0.72357 0.63454 0.91650 0.88134 0.86088 0.19270 0.13803 0.08517 1.17431 0.81427 0.72285 0.62249 0.89862 0.87720 0.87465 0.18925 0.14416 0.09036 1.17430 0.81428 0.72247 0.62506 0.88131 0.88006 0.89348 0.13169 0.12561 0.15375 1.17431 0.81428 0.72320 0.62208 0.88315 0.90548 0.86318 0.14472 0.16650 0.07992 1.17447 0.81442 0.79147 0.12316 0.85272 0.85856 0.78570 0.11112 0.05477 0.15518 1.17442 0.81412 0.76778 0.30254 0.80727 0.95470 0.80161 -0.09448 -0.19323 0.19014 1.17434 0.81414 0.74609 0.54346 0.91658 0.90632 0.80609 0.12378 0.14929 0.27276 1.17435 0.81410 0.75156 0.54862 0.92997 0.92478 0.77191 0.04679 0.15063 0.23342 1.17442 0.81417 0.75667 0.51096 0.91307 0.93026 0.75893 0.02478 0.07752 0.23767 1.17443 0.81412 0.75594 0.53173 0.91477 0.93402 0.75149 -0.00960 0.10088 0.24654 1.17440 0.81420 0.75255 0.52583 0.93144 0.90296 0.77610 0.15164 -0.01862 0.25175 0.51417 0.22971 0.51349 0.27031 0.51245 0.28391 0.51294 0.29391 0.51255 0.24096 0.51575 0.30968 0.51454 0.27523 0.51474 0.27963 0.51350 0.28956 0.51320 0.29196 0.51527 0.28289 0.49885 0.21970 0.50040 0.21585 0.51635 0.27205 0.50547 0.18630 0.51647 0.26110 0.51605 0.26081 0.51598 0.25812 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 O N N 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 -0.298149 -0.454343 -0.497290 -0.022430 -0.455348 -0.421237 -0.408156 -0.402009 -0.376811 0.278443 0.475142 -0.452841 -0.346128 -0.198460 -0.214317 -0.262239 0.256126 0.216200 0.203645 0.193152 0.246492 0.174570 0.210231 0.205625 0.196943 0.194841 0.201848 0.281452 0.283742 0.211603 0.308232 0.222428 0.223141 0.225904 0.00000 -1.00977645e+00 -1.48783835e+00 -1.50400607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5666 -3.7817 -0.3823 4.5864 -85.4634 -92.5120 -100.0412 -0.8105 2.2825 2.1968 7.2088 0.1602 -7.3690 -0.8105 2.2825 2.1968 46.4507 -9.2336 -4.5232 25.2456 9.3099 3.2516 -6.0929 4.8139 -1.8675 3.3862 -6284.9862 -660.9976 -443.1348 -46.9087 64.2469 -30.2698 -10.8045 -29.7860 -17.5555 -1146.2256 -1255.4757 -192.6113 5.7200 -0.8734 -3.1286 0 -690.0276453 4.076E-9 9.584E-6 5.3595915,0.1190936,-5.4786851,-0.6025997,1.6969471,1.6332964 C01 [X(C13H18N2O1)] -1.0097764 -1.4878384 -0.1504006 @ -0.000004552 -0.000012529 0.000001730 -0.000011854 -0.000013993 -0.000019923 -0.000011971 -0.000013605 0.000047137 -0.000000705 0.000011581 0.000013214 0.000011019 0.000013287 -0.000000071 0.000004986 0.000010697 -0.000004729 -0.000004026 -0.000007813 0.000004695 -0.000004627 -0.000010627 0.000003597 0.000001676 0.000009571 -0.000001940 0.000020789 0.000031060 -0.000016464 0.000014465 -0.000004571 -0.000026722 -0.000017220 -0.000005307 -0.000007757 -0.000016122 -0.000008487 0.000016343 0.000008582 -0.000003787 0.000004333 0.000006509 0.000003460 -0.000000869 0.000005273 -0.000012394 -0.000000958 -0.000000401 0.000004122 -0.000009376 0.000001805 0.000000975 -0.000003623 0.000000484 0.000005742 0.000000118 0.000001779 0.000005902 -0.000001532 0.000003954 0.000002068 0.000000064 -0.000000470 0.000002151 0.000001408 -0.000003964 0.000007163 -0.000000636 -0.000002887 0.000008338 0.000001668 0.000000148 0.000002809 -0.000000855 -0.000003113 0.000006286 0.000001671 -0.000002313 0.000002446 0.000005150 -0.000002894 -0.000003215 0.000000569 -0.000004517 -0.000003330 0.000001747 -0.000000394 -0.000005550 -0.000003219 0.000005951 0.000000553 -0.000006173 -0.000001961 -0.000009445 0.000000071 0.000003373 -0.000005235 -0.000000052 0.000003200 -0.000008325 0.000001383 200.1518999999999 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000013451 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28690.inp" -scrdir="/scratch/" chk=000013451-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 000013451 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 16 14 14 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 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 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 0 2 2 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 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| 0.000275 0.000081 0.098192 0.029607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.170829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.9696883159 196 456 196 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331782 0.000000 2.369160 2.344730 0.000000 2.835783 1.481482 3.735142 0.000000 4.279386 2.479651 4.776398 1.548394 0.000000 3.356540 2.514305 4.480634 1.554031 2.555124 0.000000 5.243845 3.119822 5.284054 2.580847 1.550437 2.992013 0.000000 4.508468 3.132594 5.002070 2.573940 2.984352 1.546220 2.556446 0.000000 5.534861 3.726220 5.838505 3.008632 2.557251 2.555864 1.548220 1.548379 0.000000 1.269542 1.392698 1.410067 2.499752 3.758368 3.263559 4.504502 4.085239 4.967934 0.000000 2.999875 3.717516 1.421568 5.026452 6.154251 5.658690 6.700830 6.232598 7.189055 2.544935 0.000000 4.401154 4.744389 2.427730 6.161390 7.128293 6.819564 7.494013 7.184771 8.049590 3.780421 1.423038 0.000000 2.914097 4.441074 2.503617 5.508241 6.811374 6.003101 7.541490 6.804830 7.906864 3.073276 1.421768 2.456338 0.000000 5.396476 6.073889 3.730370 7.448272 8.481805 8.046050 8.889406 8.458524 9.400228 4.993681 2.459005 1.409302 2.836550 0.000000 4.274718 5.837696 3.772076 6.918806 8.217057 7.369161 8.927037 8.137928 9.277089 4.480369 2.445175 2.811624 1.411570 2.437081 0.000000 5.356230 6.545481 4.265425 7.785945 8.973421 8.296471 9.541247 8.891719 9.962387 5.287517 2.845550 2.449375 2.464648 1.414440 1.413904 0.000000 2.510097 2.079050 3.953758 1.105443 2.186387 2.171392 3.527243 3.509665 3.979399 2.604444 5.089228 6.337518 5.336957 7.534984 6.718800 7.709977 0.000000 4.471915 2.677408 4.713202 2.187680 1.107200 3.514818 2.203495 3.992694 3.523787 3.859526 6.061225 6.946925 6.786830 8.293573 8.158779 8.840877 2.544441 0.000000 4.854892 3.411978 5.715808 2.159529 1.107755 2.820979 2.172900 3.384283 2.823690 4.571320 7.050463 8.105090 7.570380 9.429562 8.975864 9.828354 2.443766 1.779927 0.000000 4.033512 3.442628 5.463585 2.170892 2.834792 1.109504 3.401851 2.182143 2.835169 4.160780 6.606637 7.825621 6.823874 9.025064 8.176041 9.190381 2.433158 3.839040 2.648776 0.000000 2.805162 2.709090 4.166346 2.177164 3.502553 1.104814 3.993823 2.202243 3.522667 2.971801 5.152063 6.376264 5.311032 7.497655 6.618956 7.613035 2.505700 4.339422 3.819041 1.779609 0.000000 5.173188 2.877764 4.725053 2.903024 2.202085 3.435019 1.112148 2.854451 2.182681 4.220226 6.127287 6.758157 7.122153 8.163319 8.462372 8.935548 3.919939 2.532573 3.100854 4.109262 4.261563 0.000000 6.241438 4.105888 6.227671 3.528461 2.185561 3.990295 1.106865 3.518339 2.195018 5.497478 7.649036 8.377400 8.531125 9.782865 9.912141 10.488757 4.348837 2.537520 2.484002 4.218266 5.036381 1.770322 0.000000 5.177167 4.125410 5.817206 3.527984 3.989415 2.186011 3.516516 1.106739 2.191822 4.911031 6.941471 7.899549 7.402705 9.105973 8.679092 9.465556 4.335844 5.039959 4.210775 2.500999 2.546310 3.857970 4.360506 0.000000 4.349645 2.860332 4.361567 2.866817 3.400959 2.183489 2.842098 1.109784 2.184169 3.711296 5.555659 6.371766 6.263839 7.643628 7.551244 8.175204 3.873516 4.233670 4.070865 3.096642 2.513876 2.690799 3.855540 1.775140 0.000000 6.031501 4.437849 6.663162 3.404578 2.833460 2.828523 2.177843 2.179706 1.109881 5.645816 8.004159 8.957412 8.606386 10.295274 9.991931 10.773182 4.178165 3.845165 2.647917 2.655833 3.843884 3.091787 2.497274 2.502704 3.094562 0.000000 6.408255 4.512956 6.438012 4.019199 3.518573 3.518036 2.192627 2.195348 1.107179 5.737662 7.765597 8.491322 8.579600 9.838542 9.912195 10.494558 5.037407 4.369096 3.832717 3.843640 4.370279 2.493275 2.542206 2.535523 2.509469 1.780150 0.000000 3.245388 1.020818 2.519294 2.157883 2.608941 3.092745 2.804401 3.244702 3.586196 2.109124 3.936577 4.700710 4.916206 6.094218 6.256774 6.770677 2.947152 2.684109 3.684006 4.058670 3.429907 2.228722 3.722115 4.288013 2.761654 4.458953 4.184449 0.000000 3.247954 2.462031 1.022154 3.943062 4.709440 4.757797 4.987155 5.016843 5.662227 2.085903 2.069946 2.523158 3.377161 3.929790 4.515069 4.751655 4.360815 4.565558 5.744696 5.788356 4.627963 4.255441 5.854402 5.895165 4.267525 6.579157 6.138399 2.203652 0.000000 4.911933 4.724576 2.636710 6.199689 6.973918 6.914251 7.163519 7.089489 7.799936 4.044491 2.187634 1.098612 3.452271 2.174303 3.910231 3.442174 6.524194 6.742084 8.015011 7.962728 6.615633 6.315033 7.973001 7.855073 6.206523 8.771398 8.138660 4.445789 2.280844 0.000000 2.188559 4.158208 2.746476 4.983032 6.378339 5.400691 7.242069 6.383196 7.528724 2.773992 2.173676 3.441325 1.091229 3.927713 2.189430 3.458516 4.666159 6.436430 7.018559 6.108247 4.651376 6.978589 8.247654 6.938363 6.000920 8.117091 8.293371 4.830432 3.747870 4.348585 0.000000 6.431243 6.909855 4.596314 8.330579 9.273069 8.946597 9.577897 9.246150 10.124788 5.930587 3.447441 2.169290 3.932399 1.095886 3.435017 2.182285 8.481226 9.040964 10.261633 9.956898 8.442263 8.772094 10.425785 9.898363 8.368829 11.067131 10.483428 6.808573 4.608921 2.492545 5.023522 0.000000 4.697959 6.542627 4.661216 7.478536 8.844089 7.844460 9.646321 8.724215 9.926531 5.153446 3.433107 3.907763 2.164038 3.432400 1.096156 2.177274 7.160759 8.825602 9.514937 8.556271 7.017145 9.269542 10.647524 9.195255 8.223794 10.566265 10.612607 7.072170 5.486584 5.006374 2.509565 4.344997 0.000000 6.369058 7.637037 5.360440 8.861781 10.061984 9.343354 10.635214 9.942327 11.039438 6.366532 3.940675 3.443011 3.455435 2.183757 2.184796 1.095130 8.754959 9.920367 10.906100 10.220777 8.622383 10.022376 11.582598 10.480512 9.219141 11.848181 11.560023 7.863832 5.826010 4.347375 4.364004 2.520746 2.515385 0.000000 C13H18N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5477486 0.2007332 0.1930446 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= 44346 LenC2= 7729 LenP2D= 25283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.83D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.652066185192 -689.557424412976 0.094641772216 -689.891207414811 -0.333783001835 -689.904759574640 -0.013552159829 -689.956838036929 -0.052078462289 -690.026281365968 -0.069443329039 -690.027087132476 -0.000805766508 -690.027291536759 -0.000204404283 -690.027333212783 -0.000041676024 -690.027336056712 -0.000002843929 -690.027423166091 -0.000087109379 -690.027423457231 -0.000000291140 -690.027423395153 0.000000062078 -690.027423587794 -0.000000192641 -690.027423601753 -0.000000013959 -690.027423602330 -0.000000000577 -690.027423602412 -0.000000000082 -690.027423602428 -0.000000000016 -690.027423602 18 6.864481437039e+02 -3.705573352988e+03 1.279128097366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203095. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.54D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 7.83D+01 2.41D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 3.34D-01 7.19D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 8.79D-05 9.00D-04. 57 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.92D-08 1.94D-05. 5 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.94D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 7.85D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.791 0.535 147.539 -9.711 1.287 97.964 352.198 1.981 304.315 -24.265 7.163 149.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1915S 2017-04-20T22:01:59.000+02:00 -18.72494 -14.03631 -14.01995 -10.02511 -9.95019 -9.93619 -9.90354 -9.90268 -9.90190 -9.90061 -9.89787 -9.89463 -9.89459 -9.89123 -9.88968 -9.88674 -0.95529 -0.86184 -0.83859 -0.76330 -0.74493 -0.68138 -0.67221 -0.66914 -0.65678 -0.58257 -0.55532 -0.55354 -0.54678 -0.52787 -0.50013 -0.49655 -0.47426 -0.43442 -0.43052 -0.41248 -0.40225 -0.39497 -0.38786 -0.38049 -0.37854 -0.36830 -0.34930 -0.34399 -0.33529 -0.33461 -0.33004 -0.32240 -0.31230 -0.30484 -0.29628 -0.28070 -0.27187 -0.26527 -0.25971 -0.21939 -0.21228 -0.20593 -0.18313 -0.03130 -0.02976 0.02098 0.02680 0.07103 0.09081 0.09668 0.10178 0.10600 0.11153 0.11238 0.11991 0.12441 0.13763 0.13839 0.14792 0.15271 0.16435 0.16900 0.17587 0.17932 0.18304 0.18869 0.19552 0.19902 0.20714 0.20971 0.21117 0.21620 0.22710 0.23114 0.23209 0.24432 0.27043 0.27243 0.27960 0.28950 0.29432 0.29731 0.30231 0.30348 0.31712 0.32175 0.33403 0.33708 0.34179 0.34953 0.35639 0.36191 0.36574 0.37606 0.37913 0.39388 0.39724 0.40177 0.40616 0.40886 0.42160 0.43475 0.43579 0.44371 0.45106 0.46300 0.46947 0.48043 0.48428 0.49223 0.50187 0.51515 0.52809 0.56530 0.59104 0.60381 0.61304 0.62940 0.63363 0.64467 0.66703 0.67516 0.68860 0.71433 0.71831 0.76959 0.79186 0.80282 0.82041 0.85070 0.86045 0.89028 0.91766 0.92167 0.93408 0.95321 0.96788 0.98062 0.98568 1.01210 1.03169 1.03625 1.04874 1.08467 1.10288 1.10682 1.11430 1.13010 1.13760 1.15251 1.17433 1.18800 1.20493 1.21923 1.25113 1.29009 1.30071 1.35867 1.37158 1.43242 1.44837 1.47958 1.54005 1.73905 22.29812 22.40470 22.46773 22.55353 22.56495 22.59271 22.60281 22.63997 22.65744 22.66568 22.68011 22.68265 22.77781 31.48335 31.53326 41.57143 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 O N N 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 -0.298238 -0.454489 -0.497453 -0.021877 -0.455739 -0.420996 -0.407853 -0.402061 -0.376483 0.278590 0.475504 -0.452885 -0.346295 -0.198447 -0.214382 -0.262263 0.256143 0.216215 0.203594 0.192974 0.246415 0.174424 0.210166 0.205578 0.196841 0.194714 0.201804 0.281426 0.283763 0.211639 0.308211 0.222408 0.223148 0.225902 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 N N C C C C C C C C C C C C C -0.298238 -0.173063 -0.213690 0.234267 -0.035930 0.018393 -0.023264 0.000359 0.020035 0.278590 0.475504 -0.241246 -0.038084 0.023961 0.008766 -0.036361 0.00000 1.02159530e+00 1.48642515e+00 5.14591338e-02 2.30790662e+02 5.35091008e-01 1.47539195e+02 -9.71112158e+00 1.28661898e+00 9.79644837e+01 -43.1773 -15.0252 -8.3679 -0.0007 -0.0005 0.0002 14.5122 30.4278 55.1718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5839 27.5698 54.6122 61.8845 84.6842 131.4257 189.7729 220.3490 225.6831 243.0909 317.9544 327.3026 340.9665 378.5808 403.4498 407.6728 461.5381 475.9775 508.3654 576.3928 582.8817 613.0540 631.0533 695.4873 706.2629 735.8064 763.0932 767.3304 795.2137 815.7761 837.3005 843.8107 858.2249 872.4570 909.8407 917.1559 963.9076 966.7885 983.2536 996.6333 1006.7444 1020.9098 1035.8878 1045.2079 1058.0373 1084.2537 1088.5510 1113.6422 1148.0729 1154.5629 1170.3378 1186.0848 1201.4994 1241.1915 1256.7702 1262.5945 1275.1866 1299.9041 1315.3672 1325.2992 1328.0933 1330.9785 1347.8183 1352.6616 1366.8448 1384.2789 1425.3144 1452.2317 1458.3433 1459.1494 1461.7246 1471.5631 1482.1683 1487.2669 1510.3251 1597.8638 1616.9273 1638.6408 2944.5232 2965.8975 2968.5878 2977.5975 2982.5642 3025.8124 3028.4652 3031.6933 3037.7569 3043.9943 3058.2492 3100.7695 3128.4675 3139.9451 3162.7742 3193.6485 3524.3443 3546.3879 3.6745 3.9047 4.7638 3.9445 4.7609 3.9114 2.3133 3.0508 2.7169 3.7810 2.2003 1.5250 4.7794 2.5351 2.4394 2.9348 2.3960 2.3906 2.5578 1.2547 4.9806 5.6304 2.7800 1.9767 9.8714 5.7651 1.7030 1.5250 3.4106 2.8298 1.2778 2.0843 2.3990 2.4354 1.4317 1.4088 2.8716 1.3460 5.8774 1.3017 2.9687 2.5583 1.9311 1.4539 2.0559 1.7220 1.5782 1.0526 1.9719 2.0511 1.0510 1.1119 1.6991 1.3587 1.2766 1.7623 1.4775 1.7127 1.5019 1.4723 1.4126 1.3916 1.4329 1.4608 1.3755 4.5170 2.3645 1.1817 1.2564 1.2029 1.1410 1.0904 1.2221 2.1805 2.3002 6.0206 5.7326 4.4054 1.0682 1.0642 1.0625 1.0640 1.0623 1.0902 1.0926 1.0926 1.1002 1.1017 1.0984 1.0886 1.0864 1.0932 1.0998 1.0949 1.0761 1.0769 0.0008 0.0017 0.0084 0.0089 0.0201 0.0398 0.0491 0.0873 0.0815 0.1316 0.1311 0.0963 0.3274 0.2141 0.2339 0.2874 0.3007 0.3191 0.3895 0.2456 0.9970 1.2468 0.6523 0.5633 2.9011 1.8390 0.5843 0.5290 1.2707 1.1096 0.5278 0.8744 1.0411 1.0922 0.6983 0.6982 1.5720 0.7412 3.3478 0.7618 1.7728 1.5710 1.2209 0.9358 1.3560 1.1928 1.1018 0.7691 1.5313 1.6109 0.8482 0.9216 1.4452 1.2332 1.1880 1.6552 1.4156 1.7051 1.5310 1.5236 1.4680 1.4525 1.5336 1.5748 1.5141 5.0998 2.8302 1.4683 1.5743 1.5089 1.4363 1.3913 1.5818 2.8418 3.0914 9.0568 8.8304 6.9695 5.4569 5.5153 5.5164 5.5579 5.5678 5.8806 5.9039 5.9170 5.9817 6.0144 6.0527 6.1670 6.2650 6.3503 6.4816 6.5794 7.8751 7.9796 1.1451 0.5060 5.4519 3.8672 4.5717 1.3437 1.1837 0.4696 0.4154 13.2396 6.7838 14.1305 3.3204 4.5298 4.4642 0.0277 2.4052 1.3074 58.7232 95.3971 5.3474 2.3680 0.7617 49.3012 9.2146 1.2264 90.7484 2.4696 2.3234 0.0485 0.1554 7.6658 7.6494 3.7139 13.3312 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